Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3112605.cx1/Gau-22361.inp -scrdir=/tmp/pbs.3112605.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 22362. 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 10-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_cas631gd_am1_opt_2 %mem=800mb --------------------------------------------------------------- #p oniom(CAS(6,6)/6-31G(d):am1) guess=input nosymm pop=full opt --------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=15,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=15,17=6,18=6/1,5; 5/5=2,17=1000000,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/5=15,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/14=-1,18=20,19=15,52=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=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=1000000,23=1,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Tue Nov 10 14:31:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------- oniom calc of bchdt ------------------- 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 -0.03509 1.01089 1.33042 L H 38 0. 0. H 0 0.36599 0.23539 0.71184 L H 0 -0.93573 0.66048 1.78973 L C 0 -0.32313 2.28569 0.48418 L H 0 -0.70253 3.04786 1.1323 L H 0 -1.04859 2.06031 -0.26935 L C 0 0.9839 2.79853 -0.20354 L H 0 1.33201 2.0518 -0.88628 L H 0 0.77291 3.70246 -0.73578 L C 0 2.09308 3.06007 0.85071 L H 0 2.2789 2.14116 1.36644 L H 0 1.77479 3.80638 1.54828 L C 0 3.41538 3.52457 0.15893 L H 0 3.29573 4.49196 -0.28237 L H 0 3.67095 2.8176 -0.6025 L C 0 4.54343 3.52888 1.22066 L H 0 5.49549 3.72718 0.77439 L H 0 4.36792 4.26017 1.98178 L C 0 4.45628 2.12745 1.79602 L H 0 3.4794 2.04699 2.22513 L H 0 4.57403 1.43414 0.98957 L C 0 5.46363 1.71415 2.88783 L H 0 5.10857 0.75807 3.2115 L H 0 6.45688 1.63119 2.49862 L C 0 5.52616 2.64649 4.12404 L H 0 5.83626 2.01648 4.9314 L H 0 6.2217 3.44978 3.99814 L C 0 4.17624 3.32193 4.39464 L H 31 0. 0. H 0 4.11433 3.56805 5.4341 L H 0 4.12313 4.21258 3.80404 L C 0 3.00369 2.48855 3.91428 H C 0 2.97279 1.09636 3.76187 H C 0 1.918 3.27291 3.54677 H C 0 1.93822 0.54866 2.96464 H H 0 3.71761 0.47206 4.20951 H C 0 0.91001 2.74244 2.78828 H H 0 1.88039 4.30175 3.83826 H C 0 0.97517 1.41885 2.3995 H H 0 1.8938 -0.50446 2.78061 H H 0 0.08602 3.35357 2.48421 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 Tue Nov 10 14:31:40 2009, MaxMem= 104857600 cpu: 0.2 (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) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.557 estimate D2E/DX2 ! ! R4 R(1,38) 1.5264 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5634 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.5525 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.5629 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.5491 estimate D2E/DX2 ! ! R17 R(16,17) 1.07 estimate D2E/DX2 ! ! R18 R(16,18) 1.07 estimate D2E/DX2 ! ! R19 R(16,19) 1.5174 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.07 estimate D2E/DX2 ! ! R22 R(19,22) 1.542 estimate D2E/DX2 ! ! R23 R(22,23) 1.07 estimate D2E/DX2 ! ! R24 R(22,24) 1.07 estimate D2E/DX2 ! ! R25 R(22,25) 1.5496 estimate D2E/DX2 ! ! R26 R(25,26) 1.07 estimate D2E/DX2 ! ! R27 R(25,27) 1.07 estimate D2E/DX2 ! ! R28 R(25,28) 1.5335 estimate D2E/DX2 ! ! R29 R(28,29) 1.07 estimate D2E/DX2 ! ! R30 R(28,30) 1.07 estimate D2E/DX2 ! ! R31 R(28,31) 1.5166 estimate D2E/DX2 ! ! R32 R(31,32) 1.4008 estimate D2E/DX2 ! ! R33 R(31,33) 1.3889 estimate D2E/DX2 ! ! R34 R(32,34) 1.4163 estimate D2E/DX2 ! ! R35 R(32,35) 1.07 estimate D2E/DX2 ! ! R36 R(33,36) 1.3685 estimate D2E/DX2 ! ! R37 R(33,37) 1.07 estimate D2E/DX2 ! ! R38 R(34,38) 1.4157 estimate D2E/DX2 ! ! R39 R(34,39) 1.07 estimate D2E/DX2 ! ! R40 R(36,38) 1.381 estimate D2E/DX2 ! ! R41 R(36,40) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0461 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.398 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.5189 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2259 estimate D2E/DX2 ! ! A5 A(3,1,38) 110.1186 estimate D2E/DX2 ! ! A6 A(4,1,38) 106.5155 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6383 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.6165 estimate D2E/DX2 ! ! A9 A(1,4,7) 110.6705 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.6457 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.2216 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.0338 estimate D2E/DX2 ! ! A13 A(4,7,8) 108.8894 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.3338 estimate D2E/DX2 ! ! A15 A(4,7,10) 110.723 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.6528 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.5682 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.6544 estimate D2E/DX2 ! ! A19 A(7,10,11) 107.8603 estimate D2E/DX2 ! ! A20 A(7,10,12) 110.3461 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.7299 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.6594 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.7624 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4474 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.8934 estimate D2E/DX2 ! ! A26 A(10,13,15) 108.7043 estimate D2E/DX2 ! ! A27 A(10,13,16) 108.2725 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.3042 estimate D2E/DX2 ! ! A29 A(14,13,16) 111.1977 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.3987 estimate D2E/DX2 ! ! A31 A(13,16,17) 111.2588 estimate D2E/DX2 ! ! A32 A(13,16,18) 111.7143 estimate D2E/DX2 ! ! A33 A(13,16,19) 102.4438 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.4188 estimate D2E/DX2 ! ! A35 A(17,16,19) 112.3589 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.6141 estimate D2E/DX2 ! ! A37 A(16,19,20) 105.8988 estimate D2E/DX2 ! ! A38 A(16,19,21) 107.8375 estimate D2E/DX2 ! ! A39 A(16,19,22) 118.5875 estimate D2E/DX2 ! ! A40 A(20,19,21) 110.7326 estimate D2E/DX2 ! ! A41 A(20,19,22) 106.9971 estimate D2E/DX2 ! ! A42 A(21,19,22) 106.7438 estimate D2E/DX2 ! ! A43 A(19,22,23) 103.7038 estimate D2E/DX2 ! ! A44 A(19,22,24) 111.6941 estimate D2E/DX2 ! ! A45 A(19,22,25) 115.4641 estimate D2E/DX2 ! ! A46 A(23,22,24) 110.413 estimate D2E/DX2 ! ! A47 A(23,22,25) 108.0392 estimate D2E/DX2 ! ! A48 A(24,22,25) 107.4199 estimate D2E/DX2 ! ! A49 A(22,25,26) 105.0332 estimate D2E/DX2 ! ! A50 A(22,25,27) 112.5847 estimate D2E/DX2 ! ! A51 A(22,25,28) 111.7307 estimate D2E/DX2 ! ! A52 A(26,25,27) 110.0241 estimate D2E/DX2 ! ! A53 A(26,25,28) 112.4142 estimate D2E/DX2 ! ! A54 A(27,25,28) 105.2069 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.8852 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.2354 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.498 estimate D2E/DX2 ! ! A58 A(29,28,30) 109.9908 estimate D2E/DX2 ! ! A59 A(29,28,31) 112.9138 estimate D2E/DX2 ! ! A60 A(30,28,31) 104.1345 estimate D2E/DX2 ! ! A61 A(28,31,32) 126.6991 estimate D2E/DX2 ! ! A62 A(28,31,33) 112.2001 estimate D2E/DX2 ! ! A63 A(32,31,33) 121.0122 estimate D2E/DX2 ! ! A64 A(31,32,34) 117.4958 estimate D2E/DX2 ! ! A65 A(31,32,35) 121.2643 estimate D2E/DX2 ! ! A66 A(34,32,35) 121.2207 estimate D2E/DX2 ! ! A67 A(31,33,36) 120.2339 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.895 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.8557 estimate D2E/DX2 ! ! A70 A(32,34,38) 118.9424 estimate D2E/DX2 ! ! A71 A(32,34,39) 120.5146 estimate D2E/DX2 ! ! A72 A(38,34,39) 120.5368 estimate D2E/DX2 ! ! A73 A(33,36,38) 119.5234 estimate D2E/DX2 ! ! A74 A(33,36,40) 120.2214 estimate D2E/DX2 ! ! A75 A(38,36,40) 120.2464 estimate D2E/DX2 ! ! A76 A(1,38,34) 124.4405 estimate D2E/DX2 ! ! A77 A(1,38,36) 114.9665 estimate D2E/DX2 ! ! A78 A(34,38,36) 120.5862 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.808 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 61.3979 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -58.9007 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.658 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -59.1361 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -179.4347 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -58.7871 estimate D2E/DX2 ! ! D8 D(38,1,4,6) -178.5812 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 61.1202 estimate D2E/DX2 ! ! D10 D(2,1,38,34) -30.1419 estimate D2E/DX2 ! ! D11 D(2,1,38,36) 148.9112 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 90.4004 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -90.5464 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -150.0847 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 28.9684 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 63.2058 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -177.0083 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -56.0882 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -177.2371 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -57.4512 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 63.4689 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -57.4402 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 62.3457 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -176.7341 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 59.1077 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -60.6593 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 178.0071 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -60.3796 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 179.8534 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 58.5198 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 179.8377 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 60.0707 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -61.2629 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 67.5348 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -52.652 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -170.2141 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -174.1127 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 65.7005 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -51.8616 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -54.3276 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -174.5144 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 67.9235 estimate D2E/DX2 ! ! D43 D(10,13,16,17) 173.2239 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -65.4531 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 52.9686 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -64.7112 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 56.6117 estimate D2E/DX2 ! ! D48 D(14,13,16,19) 175.0334 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 55.4661 estimate D2E/DX2 ! ! D50 D(15,13,16,18) 176.7891 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -64.7892 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -61.4261 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 57.1503 estimate D2E/DX2 ! ! D54 D(13,16,19,22) 178.4834 estimate D2E/DX2 ! ! D55 D(17,16,19,20) 179.085 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -62.3386 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 58.9945 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 57.7701 estimate D2E/DX2 ! ! D59 D(18,16,19,21) 176.3465 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -62.3204 estimate D2E/DX2 ! ! D61 D(16,19,22,23) 172.404 estimate D2E/DX2 ! ! D62 D(16,19,22,24) -68.6897 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 54.4245 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 52.8796 estimate D2E/DX2 ! ! D65 D(20,19,22,24) 171.7859 estimate D2E/DX2 ! ! D66 D(20,19,22,25) -65.1 estimate D2E/DX2 ! ! D67 D(21,19,22,23) -65.7097 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 53.1966 estimate D2E/DX2 ! ! D69 D(21,19,22,25) 176.3107 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 152.0015 estimate D2E/DX2 ! ! D71 D(19,22,25,27) -88.2819 estimate D2E/DX2 ! ! D72 D(19,22,25,28) 29.8568 estimate D2E/DX2 ! ! D73 D(23,22,25,26) 36.4676 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 156.1841 estimate D2E/DX2 ! ! D75 D(23,22,25,28) -85.6771 estimate D2E/DX2 ! ! D76 D(24,22,25,26) -82.6519 estimate D2E/DX2 ! ! D77 D(24,22,25,27) 37.0646 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 155.2034 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 154.1818 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -86.2716 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 28.2319 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 36.3786 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 155.9253 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -89.5713 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -83.3541 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 36.1925 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 150.6959 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 25.9308 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -150.6448 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -97.8088 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 85.6156 estimate D2E/DX2 ! ! D92 D(30,28,31,32) 142.9038 estimate D2E/DX2 ! ! D93 D(30,28,31,33) -33.6718 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -162.8606 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 15.5637 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 13.4397 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -168.136 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 163.6969 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -14.8709 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -13.0998 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 168.3324 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -1.795 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.3064 estimate D2E/DX2 ! ! D104 D(35,32,34,38) 179.7799 estimate D2E/DX2 ! ! D105 D(35,32,34,39) -1.1186 estimate D2E/DX2 ! ! D106 D(31,33,36,38) 0.4902 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -178.4321 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 179.0586 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 0.1363 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 168.5596 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -10.4433 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -10.5417 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 170.4554 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -167.8914 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 11.2015 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 11.0306 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -169.8764 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 Tue Nov 10 14:31:40 2009, MaxMem= 104857600 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 -0.035089 1.010887 1.330420 2 1 0 0.365994 0.235394 0.711838 3 1 0 -0.935727 0.660481 1.789731 4 6 0 -0.323129 2.285691 0.484179 5 1 0 -0.702530 3.047859 1.132295 6 1 0 -1.048587 2.060305 -0.269354 7 6 0 0.983896 2.798525 -0.203538 8 1 0 1.332005 2.051805 -0.886275 9 1 0 0.772907 3.702462 -0.735781 10 6 0 2.093084 3.060075 0.850709 11 1 0 2.278899 2.141164 1.366436 12 1 0 1.774786 3.806383 1.548284 13 6 0 3.415381 3.524574 0.158930 14 1 0 3.295725 4.491963 -0.282365 15 1 0 3.670954 2.817601 -0.602497 16 6 0 4.543434 3.528876 1.220662 17 1 0 5.495493 3.727181 0.774388 18 1 0 4.367924 4.260174 1.981779 19 6 0 4.456281 2.127451 1.796023 20 1 0 3.479403 2.046995 2.225133 21 1 0 4.574031 1.434144 0.989574 22 6 0 5.463634 1.714145 2.887830 23 1 0 5.108574 0.758074 3.211499 24 1 0 6.456876 1.631187 2.498615 25 6 0 5.526159 2.646486 4.124035 26 1 0 5.836259 2.016484 4.931399 27 1 0 6.221698 3.449776 3.998138 28 6 0 4.176245 3.321927 4.394635 29 1 0 4.114326 3.568051 5.434101 30 1 0 4.123134 4.212585 3.804036 31 6 0 3.003688 2.488547 3.914278 32 6 0 2.972790 1.096362 3.761867 33 6 0 1.918003 3.272905 3.546773 34 6 0 1.938222 0.548655 2.964640 35 1 0 3.717611 0.472056 4.209510 36 6 0 0.910010 2.742444 2.788282 37 1 0 1.880394 4.301750 3.838260 38 6 0 0.975169 1.418853 2.399498 39 1 0 1.893799 -0.504464 2.780608 40 1 0 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742708 0.000000 4 C 1.556989 2.174957 2.172798 0.000000 5 H 2.152669 3.037842 2.487203 1.070000 0.000000 6 H 2.165117 2.508800 2.492404 1.070000 1.749182 7 C 2.566517 2.790942 3.497042 1.563415 2.165791 8 H 2.804673 2.605090 3.773513 2.161554 3.034152 9 H 3.488068 3.779119 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976620 2.563611 2.809786 11 H 2.575532 2.778428 3.564466 2.751330 3.125034 12 H 3.337351 3.928906 4.159552 2.801084 2.624024 13 C 4.426822 4.519201 5.458450 3.951845 4.258155 14 H 5.080678 5.262142 6.072810 4.307126 4.480261 15 H 4.553585 4.395228 5.621159 4.173307 4.710614 16 C 5.226393 5.343868 6.210695 5.076549 5.268712 17 H 6.186660 6.205502 7.196955 6.001540 6.245404 18 H 5.510777 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588004 4.958703 5.282141 20 H 3.771695 3.907080 4.648158 4.188931 4.436732 21 H 4.641046 4.384258 5.621053 4.996272 5.519650 22 C 5.758129 5.736513 6.577830 6.292124 6.548456 23 H 5.482667 5.386424 6.210034 6.267000 6.582943 24 H 6.625335 6.499204 7.489684 7.103154 7.425017 25 C 6.434823 6.639560 7.151864 6.898760 6.921573 26 H 6.960675 7.134478 7.587399 7.601862 7.632345 27 H 7.225807 7.444548 7.992869 7.519160 7.504634 28 C 5.697864 6.132511 6.324640 6.050605 5.875408 29 H 6.371572 6.888858 6.873022 6.770316 6.479061 30 H 5.801764 6.284571 6.501303 5.873979 5.637537 31 C 4.253700 4.721202 4.834720 4.782723 4.667795 32 C 3.868666 4.103575 4.399525 4.798002 4.922496 33 C 3.720687 4.435320 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779377 4.071496 35 H 4.760489 4.850057 5.248275 5.787482 5.970064 36 C 2.452930 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038437 4.491087 3.945375 38 C 1.526429 2.149387 2.144404 2.470917 2.659725 39 H 2.849551 2.676077 3.216388 4.239495 4.698602 40 H 2.614207 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496412 1.070000 1.749259 0.000000 10 C 3.481979 1.552464 2.147781 2.161592 0.000000 11 H 3.708707 2.138685 2.445261 3.020758 1.070000 12 H 3.784710 2.170291 3.033427 2.496300 1.070000 13 C 4.717470 2.563328 2.757165 2.795500 1.562942 14 H 4.978572 2.866793 3.189871 2.682072 2.186437 15 H 4.791508 2.716581 2.477429 3.033055 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522073 17 H 6.833217 4.708848 4.785323 4.958230 3.468031 18 H 6.264632 4.285286 4.724345 4.540960 2.809707 19 C 5.879954 4.062763 4.118440 4.738980 2.710739 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796189 4.750859 2.969517 22 C 7.245458 5.549819 5.606090 6.251950 4.161970 23 H 7.191855 5.730522 5.720836 6.561132 4.468301 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879411 4.761483 26 H 8.628491 7.108065 7.357641 7.784406 5.634933 27 H 8.543955 6.746316 7.051306 7.222407 5.206115 28 C 7.116414 5.622120 6.131144 6.168362 4.119167 29 H 7.839539 6.494208 7.070181 7.017877 5.034972 30 H 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 H 0.000000 12 H 1.749329 0.000000 13 C 2.159510 2.168242 0.000000 14 H 3.046102 2.476803 1.070000 0.000000 15 H 2.504412 3.032986 1.070000 1.745500 0.000000 16 C 2.659909 2.801742 1.549128 2.177936 2.142672 17 H 3.634893 3.801164 2.178693 2.557459 2.460100 18 H 3.038565 2.667997 2.184313 2.515887 3.040603 19 C 2.219398 3.173421 2.390711 3.355220 2.616475 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430953 3.711529 2.530284 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813794 4.454055 5.425443 4.566724 24 H 4.358600 5.249436 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272284 5.080470 26 H 5.037789 5.580750 5.559806 6.306001 5.996194 27 H 4.917721 5.089595 4.756104 5.288684 5.298281 28 C 3.763524 3.755452 4.308268 4.900880 5.047870 29 H 4.685157 4.542007 5.321451 5.848222 6.099202 30 H 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 C 0.000000 17 H 1.070001 0.000000 18 H 1.070000 1.735882 0.000000 19 C 1.517441 2.163986 2.142620 0.000000 20 H 2.082569 2.998717 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002232 1.070000 1.760796 22 C 2.630488 2.918898 2.916123 1.541955 2.118284 23 H 3.458346 3.860675 3.784901 2.074669 2.299659 24 H 2.982557 2.879307 3.397413 2.177681 3.018780 25 C 3.189661 3.519798 2.921431 2.614130 2.855596 26 H 4.210498 4.508142 3.986278 3.427424 3.588813 27 H 3.246105 3.316156 2.856383 3.116817 3.554085 28 C 3.201837 3.874382 2.595943 2.873670 2.611088 29 H 4.235415 4.862702 3.530138 3.927833 3.607522 30 H 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 H 0.000000 22 C 2.114987 0.000000 23 H 2.383224 1.070000 0.000000 24 H 2.420978 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099150 2.251927 2.540090 1.070001 27 H 3.978572 2.195418 3.017135 2.368785 1.070000 28 C 3.913617 2.552018 2.973616 3.413909 1.533529 29 H 4.951637 3.426528 3.718126 4.225643 2.135141 30 H 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 H 0.000000 27 H 1.753244 0.000000 28 C 2.178978 2.087447 0.000000 29 H 2.371734 2.552841 1.070000 0.000000 30 H 3.004764 2.241322 1.070000 1.752887 0.000000 31 C 3.046447 3.359551 1.516626 2.169956 2.058548 32 C 3.227055 4.018679 2.608034 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910834 2.410765 34 C 4.606230 5.275679 3.839879 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352938 3.784232 36 C 5.421061 5.493460 3.685710 4.236700 3.676579 37 H 4.697474 4.427001 2.557448 2.841738 2.244773 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738767 5.343888 5.316756 40 H 6.390760 6.320427 4.514497 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 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): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Tue Nov 10 14:31:40 2009, MaxMem= 104857600 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: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 10 14:31:40 2009, MaxMem= 104857600 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= 585.044556560 ECS= 7.075250744 EG= 0.725782894 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.845590198 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 680.2854417063 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 Tue Nov 10 14:31:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:31:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:31:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Tue Nov 10 14:31:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.756862721972993 DIIS: error= 3.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.756862721972993 IErMin= 1 ErrMin= 3.87D-02 ErrMax= 3.87D-02 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01 IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-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=7.39D-03 MaxDP=1.10D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.188744742442282 Delta-E= -0.568117979531 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.188744742442282 IErMin= 2 ErrMin= 1.07D-02 ErrMax= 1.07D-02 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 2.58D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.319D+00 0.132D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D+00 0.128D+01 RMSDP=2.60D-03 MaxDP=3.50D-02 DE=-5.68D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.145640370877914 Delta-E= -0.043104371564 Rises=F Damp=F DIIS: error= 9.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.145640370877914 IErMin= 3 ErrMin= 9.89D-04 ErrMax= 9.89D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.903D-01-0.438D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.894D-01-0.434D+00 0.134D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=4.29D-03 DE=-4.31D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.144923447792394 Delta-E= -0.000716923086 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.144923447792394 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.154D-01 0.821D-01-0.371D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.820D-01-0.371D+00 0.130D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=1.32D-03 DE=-7.17D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.144891297409231 Delta-E= -0.000032150383 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.144891297409231 IErMin= 5 ErrMin= 4.72D-05 ErrMax= 4.72D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 5.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.143D-01-0.239D-01-0.254D+00 0.127D+01 Coeff: -0.318D-02 0.143D-01-0.239D-01-0.254D+00 0.127D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=4.78D-04 DE=-3.22D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.144888481415364 Delta-E= -0.000002815994 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.144888481415364 IErMin= 6 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.114D-01 0.319D-01 0.495D-01-0.598D+00 0.153D+01 Coeff: 0.238D-02-0.114D-01 0.319D-01 0.495D-01-0.598D+00 0.153D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.84D-04 DE=-2.82D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.144888166905616 Delta-E= -0.000000314510 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.144888166905616 IErMin= 7 ErrMin= 6.99D-06 ErrMax= 6.99D-06 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-03 0.446D-02-0.129D-01-0.121D-01 0.210D+00-0.739D+00 Coeff-Com: 0.155D+01 Coeff: -0.919D-03 0.446D-02-0.129D-01-0.121D-01 0.210D+00-0.739D+00 Coeff: 0.155D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=1.21D-04 DE=-3.15D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.144888122124257 Delta-E= -0.000000044781 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.144888122124257 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.894D-03 0.257D-02 0.794D-03-0.280D-01 0.140D+00 Coeff-Com: -0.701D+00 0.159D+01 Coeff: 0.183D-03-0.894D-03 0.257D-02 0.794D-03-0.280D-01 0.140D+00 Coeff: -0.701D+00 0.159D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.65D-05 DE=-4.48D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.144888114428568 Delta-E= -0.000000007696 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.144888114428568 IErMin= 9 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-04-0.213D-03 0.650D-03 0.459D-03-0.111D-01 0.349D-01 Coeff-Com: -0.129D-01-0.324D+00 0.131D+01 Coeff: 0.442D-04-0.213D-03 0.650D-03 0.459D-03-0.111D-01 0.349D-01 Coeff: -0.129D-01-0.324D+00 0.131D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=1.42D-05 DE=-7.70D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.144888113769525 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.144888113769525 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-05 0.394D-04-0.125D-03 0.234D-04 0.132D-02-0.572D-02 Coeff-Com: 0.166D-01 0.105D-01-0.360D+00 0.134D+01 Coeff: -0.802D-05 0.394D-04-0.125D-03 0.234D-04 0.132D-02-0.572D-02 Coeff: 0.166D-01 0.105D-01-0.360D+00 0.134D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=3.45D-06 DE=-6.59D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.144888113712909 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.144888113712909 IErMin=11 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 7.56D-13 BMatP= 7.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-05-0.193D-04 0.539D-04 0.592D-04-0.842D-03 0.249D-02 Coeff-Com: -0.434D-02-0.944D-03 0.646D-01-0.446D+00 0.139D+01 Coeff: 0.401D-05-0.193D-04 0.539D-04 0.592D-04-0.842D-03 0.249D-02 Coeff: -0.434D-02-0.944D-03 0.646D-01-0.446D+00 0.139D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=7.18D-07 DE=-5.66D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.144888113708248 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.144888113708248 IErMin=12 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 7.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.803D-05-0.220D-04-0.162D-04 0.273D-03-0.850D-03 Coeff-Com: 0.209D-02-0.165D-02-0.122D-01 0.117D+00-0.617D+00 0.151D+01 Coeff: -0.167D-05 0.803D-05-0.220D-04-0.162D-04 0.273D-03-0.850D-03 Coeff: 0.209D-02-0.165D-02-0.122D-01 0.117D+00-0.617D+00 0.151D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.53D-07 DE=-4.66D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.144888113706543 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.144888113706543 IErMin=13 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 3.13D-14 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-06-0.445D-05 0.118D-04 0.132D-04-0.151D-03 0.468D-03 Coeff-Com: -0.159D-02 0.258D-02-0.398D-03-0.256D-01 0.228D+00-0.106D+01 Coeff-Com: 0.186D+01 Coeff: 0.924D-06-0.445D-05 0.118D-04 0.132D-04-0.151D-03 0.468D-03 Coeff: -0.159D-02 0.258D-02-0.398D-03-0.256D-01 0.228D+00-0.106D+01 Coeff: 0.186D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=3.48D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.144888113705406 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.97D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.144888113705406 IErMin=14 ErrMin= 9.97D-09 ErrMax= 9.97D-09 EMaxC= 1.00D-01 BMatC= 6.01D-15 BMatP= 3.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-06 0.485D-06-0.117D-05-0.170D-05 0.162D-04-0.538D-04 Coeff-Com: 0.195D-03-0.255D-03 0.469D-03 0.387D-03 0.623D-03 0.743D-01 Coeff-Com: -0.601D+00 0.153D+01 Coeff: -0.100D-06 0.485D-06-0.117D-05-0.170D-05 0.162D-04-0.538D-04 Coeff: 0.195D-03-0.255D-03 0.469D-03 0.387D-03 0.623D-03 0.743D-01 Coeff: -0.601D+00 0.153D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=1.65D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.58D-09 MaxDP=1.65D-07 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.144888113705 A.U. after 15 cycles Convg = 0.8581D-08 -V/T = 1.0010 KE=-1.446710599048D+02 PE=-1.155653028893D+03 EE= 6.201835352053D+02 Leave Link 502 at Tue Nov 10 14:31:41 2009, MaxMem= 104857600 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 -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20853 Alpha occ. eigenvalues -- -1.14801 -1.08348 -1.07284 -0.92961 -0.92572 Alpha occ. eigenvalues -- -0.86870 -0.81792 -0.80565 -0.76512 -0.75150 Alpha occ. eigenvalues -- -0.63343 -0.61797 -0.61408 -0.59845 -0.58518 Alpha occ. eigenvalues -- -0.56743 -0.55670 -0.54003 -0.53289 -0.52475 Alpha occ. eigenvalues -- -0.51610 -0.50703 -0.48619 -0.48191 -0.47662 Alpha occ. eigenvalues -- -0.46707 -0.45565 -0.45192 -0.44681 -0.43992 Alpha occ. eigenvalues -- -0.42977 -0.42177 -0.41709 -0.41078 -0.40631 Alpha occ. eigenvalues -- -0.39913 -0.39327 -0.34076 -0.31547 Alpha virt. eigenvalues -- 0.01552 0.02030 0.09987 0.13657 0.13937 Alpha virt. eigenvalues -- 0.14073 0.14323 0.14599 0.15029 0.15182 Alpha virt. eigenvalues -- 0.15227 0.15565 0.15841 0.16103 0.16245 Alpha virt. eigenvalues -- 0.16465 0.16718 0.17032 0.17113 0.17427 Alpha virt. eigenvalues -- 0.17948 0.18000 0.18090 0.18417 0.18506 Alpha virt. eigenvalues -- 0.18668 0.18806 0.18994 0.19121 0.19287 Alpha virt. eigenvalues -- 0.19382 0.19445 0.19632 0.19740 0.19919 Alpha virt. eigenvalues -- 0.20171 0.20493 0.20596 0.20823 0.21142 Alpha virt. eigenvalues -- 0.21238 0.21400 0.21814 0.22506 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20853 1 1 C 1S 0.16555 -0.28236 0.04313 0.30765 0.18364 2 1PX 0.03658 -0.02922 -0.01228 -0.01163 0.03676 3 1PY 0.04033 -0.06323 0.02368 0.05793 -0.01926 4 1PZ 0.02147 -0.00646 -0.04021 -0.03832 0.05173 5 2 H 1S 0.05603 -0.09588 0.01807 0.11071 0.07332 6 3 H 1S 0.05156 -0.09309 0.00998 0.11000 0.07194 7 4 C 1S 0.14218 -0.27793 0.15000 0.35174 -0.03817 8 1PX 0.03713 -0.05021 0.04034 0.02896 -0.02774 9 1PY -0.00795 0.02174 0.01005 -0.03991 -0.05325 10 1PZ 0.02367 -0.02951 -0.01754 0.01602 0.03813 11 5 H 1S 0.06377 -0.11176 0.04968 0.12514 -0.02281 12 6 H 1S 0.03986 -0.08843 0.05201 0.12959 -0.01365 13 7 C 1S 0.14632 -0.22113 0.24913 0.17105 -0.19062 14 1PX 0.00995 0.02414 0.02978 -0.08750 -0.02287 15 1PY -0.00715 0.02011 0.00373 -0.03974 -0.01980 16 1PZ 0.04469 -0.05073 0.03683 0.01996 -0.02158 17 8 H 1S 0.05113 -0.07694 0.09423 0.06149 -0.06543 18 9 H 1S 0.04596 -0.07138 0.09123 0.05513 -0.07716 19 10 C 1S 0.22843 -0.14286 0.30563 -0.11428 -0.18981 20 1PX -0.00414 0.06828 0.04385 -0.09799 0.03493 21 1PY -0.01954 0.01968 0.01242 -0.02785 -0.02631 22 1PZ 0.02381 0.00958 -0.06764 -0.01931 0.02366 23 11 H 1S 0.15226 -0.06643 0.09241 -0.05586 -0.02327 24 12 H 1S 0.11641 -0.06622 0.08728 -0.05689 -0.10665 25 13 C 1S 0.14377 0.02023 0.37786 -0.26374 -0.06021 26 1PX -0.01276 0.04732 0.00030 -0.02218 0.06322 27 1PY -0.01967 0.00022 -0.02877 0.01023 -0.00235 28 1PZ 0.03810 0.01861 0.06351 -0.04753 0.00765 29 14 H 1S 0.04413 0.00174 0.12776 -0.08988 -0.03061 30 15 H 1S 0.05180 0.00692 0.14180 -0.09406 -0.01814 31 16 C 1S 0.15010 0.15414 0.35448 -0.22283 0.10490 32 1PX -0.02942 0.00402 -0.05616 0.05487 0.02352 33 1PY -0.03310 -0.04047 -0.04984 0.01263 -0.04942 34 1PZ 0.00999 0.03059 -0.02850 0.04657 0.01910 35 17 H 1S 0.04437 0.05443 0.11988 -0.07286 0.04403 36 18 H 1S 0.06378 0.06813 0.11783 -0.06519 0.01812 37 19 C 1S 0.20047 0.24787 0.26744 -0.06251 0.22791 38 1PX -0.02301 0.03039 0.01136 0.05590 0.03370 39 1PY 0.01806 0.01463 0.06478 -0.05335 -0.01232 40 1PZ 0.02279 0.04923 -0.04482 0.07976 0.01493 41 20 H 1S 0.15294 0.10210 0.06416 -0.05215 0.07625 42 21 H 1S 0.06767 0.07877 0.10689 -0.03541 0.09068 43 22 C 1S 0.14406 0.29616 0.12757 0.23557 0.19945 44 1PX -0.03758 -0.04154 -0.01587 0.01011 -0.02616 45 1PY 0.02095 0.04534 0.02299 0.03744 -0.00758 46 1PZ -0.00011 0.01880 -0.03859 0.07803 -0.04561 47 23 H 1S 0.06368 0.11465 0.03172 0.08579 0.08959 48 24 H 1S 0.04227 0.09649 0.05037 0.08315 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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 4.064662 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.121959 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.157607 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.133052 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.856952 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111341 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 0.869332 0.000000 0.000000 0.000000 38 C 0.000000 4.091556 0.000000 0.000000 39 H 0.000000 0.000000 0.865227 0.000000 40 H 0.000000 0.000000 0.000000 0.861444 Mulliken atomic charges: 1 1 C -0.116491 2 H 0.089545 3 H 0.089452 4 C -0.162269 5 H 0.082422 6 H 0.079627 7 C -0.156707 8 H 0.078718 9 H 0.077561 10 C -0.201437 11 H 0.119445 12 H 0.102331 13 C -0.161409 14 H 0.075136 15 H 0.075611 16 C -0.151477 17 H 0.076599 18 H 0.079814 19 C -0.205360 20 H 0.127941 21 H 0.076552 22 C -0.158309 23 H 0.077715 24 H 0.076913 25 C -0.154947 26 H 0.077033 27 H 0.080447 28 C -0.121130 29 H 0.090787 30 H 0.089019 31 C -0.064662 32 C -0.121959 33 C -0.157607 34 C -0.133052 35 H 0.143048 36 C -0.111341 37 H 0.130668 38 C -0.091556 39 H 0.134773 40 H 0.138556 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062506 2 H 0.000000 3 H 0.000000 4 C -0.000219 5 H 0.000000 6 H 0.000000 7 C -0.000428 8 H 0.000000 9 H 0.000000 10 C 0.020339 11 H 0.000000 12 H 0.000000 13 C -0.010661 14 H 0.000000 15 H 0.000000 16 C 0.004936 17 H 0.000000 18 H 0.000000 19 C -0.000868 20 H 0.000000 21 H 0.000000 22 C -0.003681 23 H 0.000000 24 H 0.000000 25 C 0.002533 26 H 0.000000 27 H 0.000000 28 C 0.058677 29 H 0.000000 30 H 0.000000 31 C -0.064662 32 C 0.021089 33 C -0.026939 34 C 0.001721 35 H 0.000000 36 C 0.027215 37 H 0.000000 38 C -0.091556 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= -0.2506 Y= 0.0450 Z= -0.0165 Tot= 0.2552 N-N= 6.802854417063D+02 E-N=-1.155653028915D+03 KE=-1.446710599048D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559755 -2.638853 2 O -1.403583 -2.456392 3 O -1.348961 -2.435203 4 O -1.254641 -2.291100 5 O -1.208526 -2.286618 6 O -1.148014 -2.250463 7 O -1.083479 -2.098856 8 O -1.072838 -2.123841 9 O -0.929614 -1.923832 10 O -0.925718 -1.922147 11 O -0.868698 -1.878255 12 O -0.817922 -1.811650 13 O -0.805649 -1.721983 14 O -0.765117 -1.682376 15 O -0.751498 -1.633766 16 O -0.633428 -1.531195 17 O -0.617972 -1.525160 18 O -0.614085 -1.524571 19 O -0.598454 -1.536332 20 O -0.585181 -1.474725 21 O -0.567426 -1.527528 22 O -0.556700 -1.504166 23 O -0.540033 -1.489087 24 O -0.532887 -1.380203 25 O -0.524754 -1.414132 26 O -0.516098 -1.439685 27 O -0.507029 -1.418962 28 O -0.486189 -1.359204 29 O -0.481907 -1.364479 30 O -0.476624 -1.478952 31 O -0.467072 -1.470320 32 O -0.455645 -1.319524 33 O -0.451921 -1.306338 34 O -0.446809 -1.324490 35 O -0.439925 -1.391004 36 O -0.429772 -1.426091 37 O -0.421767 -1.328206 38 O -0.417094 -1.289770 39 O -0.410781 -1.272283 40 O -0.406306 -1.387429 41 O -0.399129 -1.268314 42 O -0.393274 -1.363808 43 O -0.340759 -1.567890 44 O -0.315475 -1.496346 45 V 0.015516 -1.488913 46 V 0.020301 -1.519328 47 V 0.099868 -1.444516 48 V 0.136568 -1.318321 49 V 0.139372 -1.252621 50 V 0.140726 -1.345534 51 V 0.143233 -1.292299 52 V 0.145986 -1.283994 53 V 0.150288 -1.258436 54 V 0.151817 -1.087666 55 V 0.152269 -1.101726 56 V 0.155649 -1.109506 57 V 0.158412 -1.082288 58 V 0.161031 -1.050499 59 V 0.162450 -1.239266 60 V 0.164647 -1.112274 61 V 0.167179 -1.228762 62 V 0.170320 -1.080302 63 V 0.171131 -1.075751 64 V 0.174266 -1.131071 65 V 0.179484 -1.158975 66 V 0.180003 -1.000143 67 V 0.180901 -1.056718 68 V 0.184169 -1.009642 69 V 0.185060 -0.979232 70 V 0.186682 -0.950057 71 V 0.188056 -1.069909 72 V 0.189942 -1.054566 73 V 0.191210 -0.942436 74 V 0.192874 -1.129368 75 V 0.193820 -1.060450 76 V 0.194454 -0.986001 77 V 0.196318 -0.987090 78 V 0.197405 -0.983473 79 V 0.199187 -0.961987 80 V 0.201710 -1.220089 81 V 0.204929 -1.107263 82 V 0.205960 -1.025583 83 V 0.208229 -1.011443 84 V 0.211423 -1.237416 85 V 0.212378 -1.231317 86 V 0.213999 -0.959272 87 V 0.218139 -0.955585 88 V 0.225065 -1.279563 Total kinetic energy from orbitals=-1.446710599048D+02 Leave Link 601 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-9.86106513D-02 1.76868856D-02-6.49266898D-03 Cartesian Forces: Max 0.120286149 RMS 0.027708074 Leave Link 716 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 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 17 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 10 14:31:42 2009, MaxMem= 104857600 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 203.7789686947 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 Tue Nov 10 14:31:43 2009, MaxMem= 104857600 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 5.778D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:31:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:31:43 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from file: "/work/lmt09/bchdt/cas631gd_full_mo_2.chk" Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 10 14:31:43 2009, MaxMem= 104857600 cpu: 0.2 (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 Tue Nov 10 14:31:45 2009, MaxMem= 104857600 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.761324 ITN= 1 MaxIt= 64 E= -230.7613238273 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7613238285 DE=-1.25D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7613238293 ( 1) 0.9382487 ( 3)-0.1545483 ( 31)-0.1476224 ( 17) 0.1383880 ( 13)-0.1173220 ( 36) 0.1113805 ( 64) 0.1098094 ( 60)-0.0413541 ( 29)-0.0411209 ( 101)-0.0393717 ( 67) 0.0339745 ( 14)-0.0338119 ( 42)-0.0337111 ( 11)-0.0334429 ( 69)-0.0330872 ( 40)-0.0328297 ( 78)-0.0314824 ( 105)-0.0262613 ( 142)-0.0256795 ( 135) 0.0143648 ( 171) 0.0140239 ( 160) 0.0123734 ( 70) 0.0110167 ( 71) 0.0107593 ( 145) 0.0103602 ( 116) 0.0101358 ( 163)-0.0097399 ( 98) 0.0092531 ( 39)-0.0089636 ( 133) 0.0088030 ( 77) 0.0087473 ( 35)-0.0086874 ( 65) 0.0084696 ( 57)-0.0080511 ( 53)-0.0079189 ( 110) 0.0074514 ( 146) 0.0070922 ( 80) 0.0068718 ( 50)-0.0065078 ( 51)-0.0065064 ( 84) 0.0064149 ( 91) 0.0063440 ( 86)-0.0063004 ( 113)-0.0061319 ( 68) 0.0060113 ( 63) 0.0058850 ( 103)-0.0057121 ( 26) 0.0051290 ( 45) 0.0049016 ( 115)-0.0049004 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195916D+01 2 0.162338D-06 0.189878D+01 3 0.217584D-06 0.130495D-06 0.189407D+01 4 0.129351D-07 0.548179D-06 0.528866D-07 0.107141D+00 5 0.226536D-07 0.999853D-07 0.296375D-06 0.134104D-06 0.102572D+00 6 0.562602D-07 0.222961D-07 -0.503680D-07 0.182525D-06 -0.162247D-06 6 6 0.382799D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:31:55 2009, MaxMem= 104857600 cpu: 9.9 (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 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-0.00002 0.00149 0.00008 91 3PY -0.00164 0.00140 -0.00029 0.00001 0.00001 92 3PZ 0.00001 0.00088 -0.00038 0.00000 0.00000 93 4XX 0.00002 -0.00007 0.00001 0.00000 0.00000 94 4YY -0.00003 0.00033 -0.00010 0.00002 0.00000 95 4ZZ 0.00000 -0.00005 0.00001 -0.00001 0.00000 96 4XY 0.00000 0.00001 0.00000 -0.00026 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 98 4YZ -0.00003 0.00005 -0.00001 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00391 0.00042 -0.00059 0.00437 0.00085 102 2S 0.00327 0.00000 -0.00078 0.00068 0.00009 81 82 83 84 85 81 4YZ 0.00099 82 9 H 1S 0.00004 0.21131 83 2S 0.00010 0.08839 0.09652 84 10 C 1S -0.00006 0.00000 0.00000 2.05965 85 2S 0.00060 0.00000 0.00010 -0.02061 0.29291 86 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00152 0.00000 0.00034 0.00000 0.00000 88 2PZ 0.00086 0.00000 0.00007 0.00000 0.00000 89 3S 0.00019 0.00002 0.00038 -0.02649 0.17839 90 3PX 0.00000 -0.00003 0.00002 0.00000 0.00000 91 3PY 0.00013 0.00016 0.00184 0.00000 0.00000 92 3PZ 0.00089 0.00001 0.00031 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00040 0.00132 94 4YY 0.00007 0.00000 0.00001 -0.00050 0.00420 95 4ZZ 0.00000 0.00000 -0.00001 -0.00034 -0.00009 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 100 2S 0.00000 0.00000 0.00001 0.00012 -0.00181 101 12 H 1S 0.00077 -0.00001 -0.00041 0.00000 -0.00020 102 2S 0.00015 -0.00041 -0.00132 0.00015 -0.00217 86 87 88 89 90 86 2PX 0.36189 87 2PY 0.00000 0.39886 88 2PZ 0.00000 0.00000 0.34655 89 3S 0.00000 0.00000 0.00000 0.17260 90 3PX 0.12314 0.00000 0.00000 0.00000 0.14479 91 3PY 0.00000 0.08859 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12270 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00138 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00265 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00015 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00014 -0.00046 -0.00002 -0.00088 0.00041 100 2S -0.00165 -0.00526 -0.00020 -0.00267 -0.00110 101 12 H 1S -0.00009 -0.00059 0.00000 -0.00104 -0.00243 102 2S -0.00095 -0.00664 -0.00001 -0.00315 -0.00368 91 92 93 94 95 91 3PY 0.06874 92 3PZ 0.00000 0.14362 93 4XX 0.00000 0.00000 0.00100 94 4YY 0.00000 0.00000 -0.00029 0.00152 95 4ZZ 0.00000 0.00000 0.00007 -0.00025 0.00091 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00531 0.00037 -0.00001 0.00008 0.00000 100 2S -0.01098 0.00029 -0.00029 0.00063 -0.00011 101 12 H 1S -0.00289 0.00012 0.00000 0.00002 0.00000 102 2S -0.00928 0.00014 0.00019 -0.00015 -0.00007 96 97 98 99 100 96 4XY 0.00124 97 4XZ 0.00000 0.00153 98 4YZ 0.00000 0.00000 0.00124 99 11 H 1S 0.00001 -0.00001 0.00000 0.21012 100 2S -0.00003 -0.00003 -0.00003 0.08618 0.09166 101 12 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00022 0.00000 -0.00002 0.00000 -0.00010 101 102 101 12 H 1S 0.21115 102 2S 0.08798 0.09604 Gross orbital populations: 1 1 1 H 1S 0.51822 2 2S 0.29001 3 2 H 1S 0.52060 4 2S 0.28784 5 3 C 1S 1.99656 6 2S 0.66479 7 2PX 0.69547 8 2PY 0.73926 9 2PZ 0.57072 10 3S 0.49295 11 3PX 0.32741 12 3PY 0.21332 13 3PZ 0.43732 14 4XX 0.01794 15 4YY 0.02524 16 4ZZ -0.01315 17 4XY 0.01691 18 4XZ 0.00488 19 4YZ 0.00763 20 4 C 1S 1.99656 21 2S 0.66529 22 2PX 0.67057 23 2PY 0.73143 24 2PZ 0.60135 25 3S 0.49787 26 3PX 0.34497 27 3PY 0.23693 28 3PZ 0.39084 29 4XX 0.01225 30 4YY 0.02324 31 4ZZ -0.00505 32 4XY 0.01315 33 4XZ 0.00659 34 4YZ 0.00895 35 5 C 1S 1.99657 36 2S 0.66962 37 2PX 0.70958 38 2PY 0.71855 39 2PZ 0.60343 40 3S 0.48287 41 3PX 0.22448 42 3PY 0.34792 43 3PZ 0.37950 44 4XX 0.01209 45 4YY 0.02923 46 4ZZ -0.00694 47 4XY 0.01116 48 4XZ 0.00763 49 4YZ 0.00662 50 6 C 1S 1.99656 51 2S 0.66472 52 2PX 0.66598 53 2PY 0.72471 54 2PZ 0.60540 55 3S 0.50403 56 3PX 0.27597 57 3PY 0.34380 58 3PZ 0.36032 59 4XX 0.00705 60 4YY 0.03290 61 4ZZ -0.00436 62 4XY 0.00950 63 4XZ 0.00682 64 4YZ 0.00678 65 7 H 1S 0.52987 66 2S 0.26831 67 8 C 1S 1.99657 68 2S 0.67011 69 2PX 0.68981 70 2PY 0.73312 71 2PZ 0.61225 72 3S 0.47846 73 3PX 0.33756 74 3PY 0.24317 75 3PZ 0.36588 76 4XX 0.01585 77 4YY 0.01985 78 4ZZ -0.00532 79 4XY 0.01464 80 4XZ 0.00668 81 4YZ 0.00824 82 9 H 1S 0.53291 83 2S 0.27476 84 10 C 1S 1.99657 85 2S 0.66398 86 2PX 0.64750 87 2PY 0.73209 88 2PZ 0.61960 89 3S 0.49446 90 3PX 0.37176 91 3PY 0.20870 92 3PZ 0.40460 93 4XX 0.00792 94 4YY 0.01885 95 4ZZ 0.00363 96 4XY 0.01017 97 4XZ 0.00895 98 4YZ 0.00963 99 11 H 1S 0.53052 100 2S 0.27083 101 12 H 1S 0.53260 102 2S 0.27355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487893 0.000012 0.000239 0.001978 0.003061 -0.024963 2 H 0.000012 0.489727 0.381908 -0.023612 -0.041204 0.002108 3 C 0.000239 0.381908 4.947411 0.526812 0.529158 -0.048298 4 C 0.001978 -0.023612 0.526812 4.927684 -0.046252 0.524115 5 C 0.003061 -0.041204 0.529158 -0.046252 4.928669 -0.027850 6 C -0.024963 0.002108 -0.048298 0.524115 -0.027850 4.936423 7 H -0.000082 -0.001198 -0.029194 0.384418 0.002415 -0.029758 8 C -0.037964 0.003237 -0.049653 -0.025940 0.540222 -0.046405 9 H -0.000148 -0.002585 -0.032912 0.002579 0.388439 0.000109 10 C 0.381648 0.000295 -0.033995 -0.046174 -0.051571 0.527498 11 H -0.001179 -0.000090 0.002559 -0.030720 0.000189 0.384590 12 H -0.002264 -0.000159 0.003205 0.000063 -0.032953 0.002618 7 8 9 10 11 12 1 H -0.000082 -0.037964 -0.000148 0.381648 -0.001179 -0.002264 2 H -0.001198 0.003237 -0.002585 0.000295 -0.000090 -0.000159 3 C -0.029194 -0.049653 -0.032912 -0.033995 0.002559 0.003205 4 C 0.384418 -0.025940 0.002579 -0.046174 -0.030720 0.000063 5 C 0.002415 0.540222 0.388439 -0.051571 0.000189 -0.032953 6 C -0.029758 -0.046405 0.000109 0.527498 0.384590 0.002618 7 H 0.470436 0.000145 -0.000107 0.002311 -0.001223 0.000010 8 C 0.000145 4.914436 -0.033368 0.532566 0.002398 0.387194 9 H -0.000107 -0.033368 0.484594 0.003214 0.000010 -0.002156 10 C 0.002311 0.532566 0.003214 4.944276 -0.029212 -0.032451 11 H -0.001223 0.002398 0.000010 -0.029212 0.474140 -0.000106 12 H 0.000010 0.387194 -0.002156 -0.032451 -0.000106 0.483154 Mulliken atomic charges: 1 1 H 0.191769 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 0.191561 29 H 0.000000 30 H 0.000000 31 C -0.197241 32 C -0.194952 33 C -0.192322 34 C -0.200188 35 H 0.201827 36 C -0.186868 37 H 0.192330 38 C -0.198404 39 H 0.198644 40 H 0.193845 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 -0.005680 32 C 0.006875 33 C 0.000008 34 C -0.001544 35 H 0.000000 36 C 0.006977 37 H 0.000000 38 C -0.006635 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3149.0110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0231 Y= 0.0718 Z= -0.0728 Tot= 0.1049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8681 YY= -31.5143 ZZ= -37.4435 XY= -0.6715 XZ= 3.0059 YZ= 0.9667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4072 YY= 2.7610 ZZ= -3.1682 XY= -0.6715 XZ= 3.0059 YZ= 0.9667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -198.0003 YYY= -183.9280 ZZZ= -361.7773 XYY= -64.0303 XXY= -66.8245 XXZ= -97.8364 XZZ= -54.3419 YZZ= -66.6711 YYZ= -97.1823 XYZ= 4.6011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -987.5305 YYYY= -974.0462 ZZZZ= -2463.9716 XXXY= -372.0481 XXXZ= -650.6225 YYYX= -355.0841 YYYZ= -587.7778 ZZZX= -675.9743 ZZZY= -694.1064 XXYY= -329.3280 XXZZ= -476.6563 YYZZ= -507.5125 XXYZ= -199.7566 YYXZ= -201.7993 ZZXY= -101.2535 N-N= 2.037789686947D+02 E-N=-9.448241538849D+02 KE= 2.305804448004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.003777 2 O 0.000000 16.007454 3 O 0.000000 15.994348 4 O 0.000000 16.002866 5 O 0.000000 15.991732 6 O 0.000000 16.009730 7 O 0.000000 1.452392 8 O 0.000000 1.563029 9 O 0.000000 1.557721 10 O 0.000000 1.425255 11 O 0.000000 1.426585 12 O 0.000000 0.925520 13 O 0.000000 1.256024 14 O 0.000000 1.428670 15 O 0.000000 1.190313 16 O 0.000000 1.179881 17 O 0.000000 1.363915 18 O 0.000000 1.380666 19 O 0.000000 0.898697 20 O 0.000000 1.070646 21 O 0.000000 1.076223 22 V 0.000000 1.648124 23 V 0.000000 1.656892 24 V 0.000000 2.144881 25 V 0.000000 0.839651 26 V 0.000000 0.820114 27 V 0.000000 0.951343 28 V 0.000000 1.018829 29 V 0.000000 0.950401 30 V 0.000000 0.814012 31 V 0.000000 1.294040 32 V 0.000000 1.283110 33 V 0.000000 1.312837 34 V 0.000000 1.344213 35 V 0.000000 1.462839 36 V 0.000000 1.630635 37 V 0.000000 2.558140 38 V 0.000000 1.782105 39 V 0.000000 1.911383 40 V 0.000000 2.008648 41 V 0.000000 2.294142 42 V 0.000000 2.333732 43 V 0.000000 1.562246 44 V 0.000000 2.004914 45 V 0.000000 1.939929 46 V 0.000000 1.986874 47 V 0.000000 2.069031 48 V 0.000000 2.070733 49 V 0.000000 1.757246 50 V 0.000000 2.783432 51 V 0.000000 2.705764 52 V 0.000000 2.831586 53 V 0.000000 2.852601 54 V 0.000000 2.520667 55 V 0.000000 2.697333 56 V 0.000000 2.680786 57 V 0.000000 2.722377 58 V 0.000000 3.248480 59 V 0.000000 2.129625 60 V 0.000000 2.332369 61 V 0.000000 2.158695 62 V 0.000000 2.331818 63 V 0.000000 2.581634 64 V 0.000000 2.432474 65 V 0.000000 2.457897 66 V 0.000000 2.707016 67 V 0.000000 2.551052 68 V 0.000000 3.234817 69 V 0.000000 10.354771 70 V 0.000000 4.422319 71 V 0.000000 4.248047 72 V 0.000000 3.631621 73 V 0.000000 5.176613 74 V 0.000000 2.761203 75 V 0.000000 5.005768 76 V 0.000000 2.706680 77 V 0.000000 10.125128 78 V 0.000000 3.471529 79 V 0.000000 3.976339 80 V 0.000000 3.581469 81 V 0.000000 10.158082 82 V 0.000000 3.170703 83 V 0.000000 4.610763 84 V 0.000000 3.605912 85 V 0.000000 4.473049 86 V 0.000000 2.518415 87 V 0.000000 4.153552 88 V 0.000000 3.635452 89 V 0.000000 10.171199 90 V 0.000000 3.386416 91 V 0.000000 10.211961 92 V 0.000000 3.509003 93 V 0.000000 4.573986 94 V 0.000000 3.451815 95 V 0.000000 3.496704 96 V 0.000000 10.218556 97 V 0.000000 3.506894 98 V 0.000000 2.953751 99 V 0.000000 4.056322 100 V 0.000000 2.923855 101 V 0.000000 3.608932 102 V 0.000000 2.715758 Total kinetic energy from orbitals= 2.304108875652D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 10 14:31:55 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:31:56 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436491 TIMES. Leave Link 702 at Tue Nov 10 14:31:59 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 880206 KCalc= 0 KAssym= 608328 1 0 178348 413214 46298 765 2 0 73204 267597 46814 1020 3 0 3112 18663 4883 135 4 0 99366 175919 30126 780 5 0 24186 59419 13242 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:32:11 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.10206314D-03 2.82436263D-02-2.86557508D-02 Cartesian Forces: Max 0.023395947 RMS 0.005730670 Leave Link 716 at Tue Nov 10 14:32:11 2009, MaxMem= 104857600 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 17 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 10 14:32:11 2009, MaxMem= 104857600 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= 86.099606211 ECS= 2.338769755 EG= 0.202671949 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.641047914 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 119.9254697488 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 Tue Nov 10 14:32:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:32:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.233327118395408 DIIS: error= 3.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.233327118395408 IErMin= 1 ErrMin= 3.76D-02 ErrMax= 3.76D-02 EMaxC= 1.00D-01 BMatC= 7.46D-02 BMatP= 7.46D-02 IDIUse=3 WtCom= 6.24D-01 WtEn= 3.76D-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=1.19D-02 MaxDP=8.82D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.630863565411346E-01 Delta-E= -0.170240761854 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.630863565411346E-01 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 7.46D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.349D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D+00 0.131D+01 RMSDP=4.43D-03 MaxDP=3.22D-02 DE=-1.70D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.487990659791677E-01 Delta-E= -0.014287290562 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.487990659791677E-01 IErMin= 3 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: 0.113D+00-0.498D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.112D+00-0.494D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.73D-04 MaxDP=2.54D-03 DE=-1.43D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.486328338620154E-01 Delta-E= -0.000166232117 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.486328338620154E-01 IErMin= 4 ErrMin= 6.56D-05 ErrMax= 6.56D-05 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 4.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.156D+00-0.504D+00 0.138D+01 Coeff: -0.343D-01 0.156D+00-0.504D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=9.29D-05 MaxDP=3.87D-04 DE=-1.66D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.486290874420519E-01 Delta-E= -0.000003746420 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.486290874420519E-01 IErMin= 5 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.163D-01 0.569D-01-0.295D+00 0.125D+01 Coeff: 0.354D-02-0.163D-01 0.569D-01-0.295D+00 0.125D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=9.98D-05 DE=-3.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.486289308676930E-01 Delta-E= -0.000000156574 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.486289308676930E-01 IErMin= 6 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-03 0.292D-02-0.106D-01 0.841D-01-0.551D+00 0.147D+01 Coeff: -0.623D-03 0.292D-02-0.106D-01 0.841D-01-0.551D+00 0.147D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=2.78D-05 DE=-1.57D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.486289196783645E-01 Delta-E= -0.000000011189 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.486289196783645E-01 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.501D-03-0.123D-02-0.108D-01 0.131D+00-0.514D+00 Coeff-Com: 0.139D+01 Coeff: -0.119D-03 0.501D-03-0.123D-02-0.108D-01 0.131D+00-0.514D+00 Coeff: 0.139D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=7.95D-06 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.486289191020859E-01 Delta-E= -0.000000000576 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.486289191020859E-01 IErMin= 8 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.379D-03 0.109D-02 0.182D-02-0.411D-01 0.195D+00 Coeff-Com: -0.751D+00 0.160D+01 Coeff: 0.867D-04-0.379D-03 0.109D-02 0.182D-02-0.411D-01 0.195D+00 Coeff: -0.751D+00 0.160D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=3.67D-06 DE=-5.76D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.486289190373128E-01 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.486289190373128E-01 IErMin= 9 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 6.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.163D-03-0.475D-03-0.373D-03 0.123D-01-0.674D-01 Coeff-Com: 0.313D+00-0.871D+00 0.161D+01 Coeff: -0.371D-04 0.163D-03-0.475D-03-0.373D-03 0.123D-01-0.674D-01 Coeff: 0.313D+00-0.871D+00 0.161D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.55D-06 DE=-6.48D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.486289190259015E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.486289190259015E-01 IErMin=10 ErrMin= 6.39D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 8.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-05-0.253D-04 0.704D-04-0.114D-03 0.158D-02 0.330D-03 Coeff-Com: -0.511D-01 0.276D+00-0.126D+01 0.204D+01 Coeff: 0.565D-05-0.253D-04 0.704D-04-0.114D-03 0.158D-02 0.330D-03 Coeff: -0.511D-01 0.276D+00-0.126D+01 0.204D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.10D-06 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.486289190224767E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.486289190224767E-01 IErMin=11 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 9.43D-15 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-06-0.296D-05 0.110D-04 0.123D-04-0.847D-03 0.297D-02 Coeff-Com: -0.319D-02-0.217D-01 0.244D+00-0.592D+00 0.137D+01 Coeff: 0.696D-06-0.296D-05 0.110D-04 0.123D-04-0.847D-03 0.297D-02 Coeff: -0.319D-02-0.217D-01 0.244D+00-0.592D+00 0.137D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.83D-07 DE=-3.42D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.486289190223914E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.90D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.486289190223914E-01 IErMin=12 ErrMin= 2.90D-09 ErrMax= 2.90D-09 EMaxC= 1.00D-01 BMatC= 7.52D-16 BMatP= 9.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-07-0.208D-06 0.856D-07-0.802D-05 0.181D-03-0.599D-03 Coeff-Com: 0.592D-03 0.467D-02-0.566D-01 0.153D+00-0.552D+00 0.145D+01 Coeff: 0.379D-07-0.208D-06 0.856D-07-0.802D-05 0.181D-03-0.599D-03 Coeff: 0.592D-03 0.467D-02-0.566D-01 0.153D+00-0.552D+00 0.145D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=3.33D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.99D-09 MaxDP=3.33D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.486289190224E-01 A.U. after 13 cycles Convg = 0.4992D-08 -V/T = 1.0010 KE=-4.959648564676D+01 PE=-1.693399335965D+02 EE= 9.905957841352D+01 Leave Link 502 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 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 -- -1.44537 -1.16297 -1.15044 -0.85286 -0.84904 Alpha occ. eigenvalues -- -0.65966 -0.59978 -0.56581 -0.52698 -0.51812 Alpha occ. eigenvalues -- -0.49711 -0.44176 -0.43174 -0.35615 -0.35084 Alpha virt. eigenvalues -- 0.01764 0.01993 0.10468 0.14827 0.15129 Alpha virt. eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18796 Alpha virt. eigenvalues -- 0.19148 0.20321 0.20840 0.21127 0.22556 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.44537 -1.16297 -1.15044 -0.85286 -0.84904 1 1 H 1S 0.09569 -0.05060 0.17783 0.00653 0.22295 2 2 H 1S 0.09902 0.04530 -0.18100 -0.02788 0.22251 3 3 C 1S 0.37920 0.15810 -0.47573 -0.00191 0.38996 4 1PX -0.09810 0.07475 0.04577 0.13486 0.08869 5 1PY -0.04027 -0.18635 -0.05413 -0.30540 0.05200 6 1PZ -0.05395 0.01325 0.00645 0.02634 0.04262 7 4 C 1S 0.35543 0.50385 -0.11021 0.35997 -0.18523 8 1PX -0.07930 -0.04031 -0.08147 0.15043 0.08408 9 1PY 0.07204 -0.01878 -0.15984 0.07011 0.26739 10 1PZ -0.04587 -0.03804 -0.07572 0.10518 0.07943 11 5 C 1S 0.40151 -0.33035 -0.36108 -0.31360 -0.20415 12 1PX -0.00104 0.13308 -0.13550 -0.15045 0.26858 13 1PY -0.11565 -0.00825 0.02219 -0.07945 -0.09644 14 1PZ -0.03567 0.08195 -0.06844 -0.10240 0.11489 15 6 C 1S 0.35275 0.37012 0.36025 -0.35124 -0.20780 16 1PX 0.00248 0.12167 -0.11355 0.14835 -0.21636 17 1PY 0.11338 0.00482 0.03558 0.07715 0.10710 18 1PZ 0.01911 0.08018 -0.07487 0.12130 -0.14570 19 7 H 1S 0.09301 0.18629 -0.04170 0.21307 -0.11485 20 8 C 1S 0.40032 -0.46977 0.14064 0.32695 -0.18212 21 1PX 0.09585 -0.03631 -0.08186 -0.13980 -0.07052 22 1PY -0.06438 -0.03435 -0.16880 -0.05742 -0.27686 23 1PZ 0.03796 -0.02564 -0.09930 -0.10768 -0.13903 24 9 H 1S 0.10839 -0.12636 -0.14033 -0.18779 -0.12494 25 10 C 1S 0.37395 -0.11700 0.49030 -0.02166 0.39175 26 1PX 0.07423 0.08595 0.02926 -0.14354 -0.08122 27 1PY 0.05525 -0.18470 -0.03419 0.29947 -0.01880 28 1PZ 0.07526 0.01206 0.02353 -0.02645 -0.07601 29 11 H 1S 0.09261 0.13723 0.13629 -0.20711 -0.12820 30 12 H 1S 0.10768 -0.17908 0.05380 0.19665 -0.11214 6 7 8 9 10 O O O O O Eigenvalues -- -0.65966 -0.59978 -0.56581 -0.52698 -0.51812 1 1 H 1S 0.23692 -0.24595 -0.00011 -0.07780 -0.33052 2 2 H 1S 0.23627 0.24918 0.00420 0.08841 0.33184 3 3 C 1S 0.04708 0.23755 -0.02899 -0.00561 -0.04580 4 1PX 0.25060 0.16638 -0.18953 0.05908 0.38733 5 1PY 0.16053 0.08225 0.36356 0.13959 0.18916 6 1PZ 0.14499 0.02860 -0.04869 0.02581 0.14118 7 4 C 1S 0.04660 -0.21750 0.00850 -0.05014 -0.01193 8 1PX 0.22838 -0.13711 -0.18650 0.34071 0.06081 9 1PY -0.19149 0.13309 -0.35349 -0.21035 -0.16611 10 1PZ 0.11761 -0.11181 -0.14339 0.20406 -0.02736 11 5 C 1S 0.03224 -0.23927 0.01053 0.02888 -0.05958 12 1PX 0.02336 0.02479 0.34952 -0.06448 -0.06477 13 1PY 0.33044 -0.19854 -0.06406 -0.30401 0.29394 14 1PZ 0.09168 -0.07564 0.14985 -0.15749 0.00064 15 6 C 1S 0.04250 0.21866 -0.00489 -0.03719 0.03966 16 1PX -0.00157 0.01164 0.33128 -0.10604 -0.05679 17 1PY -0.31206 -0.20994 -0.05355 -0.32176 0.32777 18 1PZ -0.05977 -0.01443 0.25082 -0.11701 0.00504 19 7 H 1S 0.23064 -0.27052 0.01702 0.31857 0.09425 20 8 C 1S 0.03301 0.23732 -0.00089 0.05525 0.03294 21 1PX -0.26620 -0.18064 -0.10373 0.34993 0.04153 22 1PY 0.17587 0.11511 -0.32277 -0.18897 -0.14263 23 1PZ -0.12490 -0.06347 -0.19429 0.13562 -0.01660 24 9 H 1S 0.23937 -0.27508 -0.01752 -0.24481 0.19306 25 10 C 1S 0.05029 -0.24017 -0.01240 0.00587 0.04448 26 1PX -0.23292 0.08859 -0.15818 0.03593 0.31405 27 1PY -0.10375 0.07899 0.37906 0.11410 0.11659 28 1PZ -0.21010 0.13703 -0.02032 0.05865 0.30365 29 11 H 1S 0.22752 0.26314 -0.00627 0.24541 -0.23160 30 12 H 1S 0.23881 0.28160 -0.03625 -0.29475 -0.06774 11 12 13 14 15 O O O O O Eigenvalues -- -0.49711 -0.44176 -0.43174 -0.35615 -0.35084 1 1 H 1S -0.11446 -0.02988 -0.30917 -0.00449 -0.01539 2 2 H 1S -0.06500 -0.01225 -0.31384 0.01295 0.03447 3 3 C 1S 0.00658 0.00222 -0.01828 0.00431 0.01096 4 1PX -0.21395 0.16243 -0.24009 -0.05422 -0.18044 5 1PY -0.05623 -0.30894 -0.10755 -0.02748 -0.02817 6 1PZ 0.33209 0.03738 -0.20183 0.17928 0.51701 7 4 C 1S -0.00704 -0.01366 0.00117 0.00474 -0.02307 8 1PX -0.12601 -0.08021 0.29249 -0.32805 -0.07293 9 1PY -0.01001 0.30472 0.12869 -0.02735 -0.02571 10 1PZ 0.36118 -0.05261 0.08057 0.47416 0.10034 11 5 C 1S -0.00267 0.01187 0.01310 -0.01828 -0.01994 12 1PX -0.11059 -0.15568 0.33295 0.15823 -0.20023 13 1PY -0.06248 0.30325 0.12850 0.11018 -0.10766 14 1PZ 0.40004 0.01980 0.07255 -0.32552 0.34949 15 6 C 1S 0.00708 0.01029 0.00221 0.01634 0.01988 16 1PX -0.28802 0.11743 -0.16324 -0.24542 0.25900 17 1PY -0.07559 -0.29825 -0.07661 -0.03786 0.05811 18 1PZ 0.23659 0.03823 -0.29046 0.32877 -0.32938 19 7 H 1S 0.05154 -0.25176 0.15906 -0.01667 -0.01522 20 8 C 1S 0.01299 -0.00983 0.00982 -0.00113 0.02486 21 1PX -0.27884 0.14610 -0.16961 0.27873 0.07678 22 1PY -0.16202 -0.31528 -0.08743 0.15792 0.03438 23 1PZ 0.27423 -0.02103 -0.31207 -0.43770 -0.10037 24 9 H 1S 0.04112 0.29416 0.13853 -0.00022 -0.02267 25 10 C 1S -0.00284 -0.00253 -0.01775 -0.00330 -0.00602 26 1PX -0.16442 -0.11641 0.28629 0.10119 0.36313 27 1PY -0.04369 0.33952 0.12565 0.03220 0.14082 28 1PZ 0.37379 0.00404 0.11853 -0.10706 -0.39657 29 11 H 1S 0.04179 0.27370 0.13049 0.00248 0.00613 30 12 H 1S 0.04400 -0.27836 0.17269 0.00123 0.00999 16 17 18 19 20 V V V V V Eigenvalues -- 0.01764 0.01993 0.10468 0.14827 0.15129 1 1 H 1S -0.01775 0.00571 0.08873 0.46669 0.02666 2 2 H 1S -0.03003 0.01590 -0.11343 -0.38102 0.19225 3 3 C 1S 0.00693 -0.00626 0.02197 0.20976 -0.01839 4 1PX -0.19484 0.06477 -0.08300 0.22511 -0.30138 5 1PY -0.03971 0.02238 -0.01145 0.04545 0.14236 6 1PZ 0.50615 -0.18825 0.38454 0.00754 -0.05568 7 4 C 1S 0.01486 0.01064 -0.01625 -0.30359 -0.08993 8 1PX 0.05666 -0.32568 0.26419 0.10501 -0.17115 9 1PY 0.01250 -0.03403 0.05827 0.08622 0.25313 10 1PZ -0.09422 0.47798 -0.27061 0.17104 -0.15005 11 5 C 1S 0.00974 -0.01595 -0.00238 -0.10718 -0.06128 12 1PX 0.19512 0.16453 0.25466 0.06827 -0.17000 13 1PY 0.10520 0.10290 0.12372 0.03227 0.19077 14 1PZ -0.36265 -0.31280 -0.31197 0.12681 -0.08241 15 6 C 1S 0.01336 -0.01746 0.01939 0.29819 0.06447 16 1PX 0.26374 0.23385 -0.16196 0.15612 -0.21481 17 1PY 0.05593 0.03623 -0.02651 0.15870 0.23977 18 1PZ -0.34073 -0.32211 0.35006 0.04972 -0.08067 19 7 H 1S -0.03372 0.00327 -0.03606 0.17683 0.40988 20 8 C 1S 0.01897 0.00333 0.00823 0.10719 0.09350 21 1PX 0.06815 -0.27768 -0.16591 0.11686 -0.23900 22 1PY 0.03010 -0.15585 -0.08011 0.07421 0.16195 23 1PZ -0.08793 0.44440 0.38638 0.01786 -0.04958 24 9 H 1S -0.03156 0.02110 -0.03598 0.03611 -0.11387 25 10 C 1S 0.00305 -0.00074 -0.00923 -0.27727 -0.13338 26 1PX -0.35646 0.10908 0.29359 0.06242 -0.13683 27 1PY -0.13773 0.03745 0.11659 0.16663 0.22236 28 1PZ 0.39633 -0.12158 -0.25055 0.20791 -0.09285 29 11 H 1S -0.02754 0.02213 0.01745 -0.09307 0.15604 30 12 H 1S -0.03428 0.00063 0.03192 -0.04641 -0.37315 21 22 23 24 25 V V V V V Eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18796 1 1 H 1S 0.14684 0.34365 -0.18040 0.14645 -0.26915 2 2 H 1S 0.01518 0.39735 -0.21814 -0.10006 -0.26966 3 3 C 1S -0.22633 -0.20135 0.38603 0.06763 -0.09035 4 1PX 0.09328 -0.21005 -0.07882 -0.07888 0.35287 5 1PY 0.20126 -0.15108 -0.01966 0.24156 0.16709 6 1PZ 0.00895 -0.03797 -0.02756 -0.02382 0.16497 7 4 C 1S 0.19802 -0.07000 -0.24637 0.30855 0.01305 8 1PX 0.05680 -0.07091 -0.14957 -0.05347 -0.09813 9 1PY 0.21450 0.06459 -0.16110 -0.10847 0.19609 10 1PZ 0.10446 -0.08455 -0.12099 -0.05143 -0.03562 11 5 C 1S 0.18279 -0.15037 -0.23563 -0.38465 0.03202 12 1PX 0.08384 0.04795 -0.18937 0.13563 0.11873 13 1PY 0.18584 -0.24981 0.06555 0.05158 -0.29324 14 1PZ 0.15880 -0.08560 -0.09075 0.11865 -0.01040 15 6 C 1S -0.22197 -0.10793 -0.26937 -0.27525 -0.02414 16 1PX 0.09973 -0.01958 0.20085 -0.11783 -0.07352 17 1PY 0.23468 0.09103 0.01790 -0.02566 0.34997 18 1PZ 0.05256 -0.00262 0.13707 -0.08655 0.00620 19 7 H 1S -0.13183 0.17649 0.24740 -0.24032 0.14975 20 8 C 1S -0.17621 -0.11426 -0.17862 0.41880 0.06364 21 1PX 0.12388 0.17094 0.08936 0.09006 0.05799 22 1PY 0.17525 -0.19330 0.20719 0.11653 -0.18525 23 1PZ 0.07461 0.03578 0.10894 0.06802 -0.01825 24 9 H 1S -0.37678 0.37438 0.14495 0.22427 0.21321 25 10 C 1S 0.11954 -0.19717 0.36666 -0.08990 -0.09026 26 1PX 0.09077 0.14607 0.06599 0.15124 -0.27031 27 1PY 0.18095 -0.00054 0.01664 -0.20176 -0.15921 28 1PZ 0.21000 0.15663 0.08437 0.07617 -0.28193 29 11 H 1S 0.43690 0.17513 0.25616 0.17103 0.29376 30 12 H 1S 0.16977 0.33350 0.12330 -0.29830 0.07411 26 27 28 29 30 V V V V V Eigenvalues -- 0.19148 0.20321 0.20840 0.21127 0.22556 1 1 H 1S -0.02392 -0.18950 -0.07446 -0.11585 -0.12995 2 2 H 1S -0.07142 0.17880 -0.07127 0.14512 0.13117 3 3 C 1S -0.01519 -0.21040 0.04045 -0.15189 0.15183 4 1PX 0.03102 -0.16725 -0.14211 0.13370 -0.25315 5 1PY 0.13233 0.17396 0.36651 -0.37785 -0.18343 6 1PZ 0.02293 -0.06768 -0.02382 0.01385 -0.13825 7 4 C 1S 0.04252 -0.10664 0.22222 -0.09115 -0.13736 8 1PX -0.33599 0.22958 0.12624 -0.09640 0.23688 9 1PY 0.21145 0.44949 0.09149 -0.12988 -0.23629 10 1PZ -0.20320 0.20115 0.08702 -0.06554 0.12996 11 5 C 1S -0.05939 -0.17229 -0.25683 -0.04408 -0.13481 12 1PX 0.10469 0.10364 -0.15546 0.48759 0.01333 13 1PY 0.31973 -0.03111 -0.06013 -0.10428 0.34762 14 1PZ 0.16077 0.06462 -0.09636 0.23233 0.10321 15 6 C 1S -0.04116 0.13040 0.22186 0.04918 0.12140 16 1PX -0.09682 0.42340 -0.19487 -0.10414 -0.00235 17 1PY -0.31802 -0.09843 -0.02376 0.00699 0.34889 18 1PZ -0.11529 0.29340 -0.15003 -0.08652 0.05504 19 7 H 1S 0.32129 0.08531 -0.19225 0.07069 -0.15276 20 8 C 1S 0.09621 0.15272 -0.24135 0.08222 0.15155 21 1PX 0.35512 0.05864 0.18927 0.14628 0.27847 22 1PY -0.19023 0.11353 0.14521 0.43448 -0.20301 23 1PZ 0.15376 0.05842 0.17095 0.23759 0.11267 24 9 H 1S -0.23510 0.12175 0.21905 0.06267 -0.15939 25 10 C 1S -0.03705 0.20984 0.03801 0.14513 -0.15129 26 1PX 0.00132 0.01594 -0.22981 -0.15712 -0.22793 27 1PY -0.13543 -0.21981 0.40337 0.27739 -0.11802 28 1PZ -0.03890 -0.04008 -0.06592 -0.03767 -0.22195 29 11 H 1S -0.23894 -0.10712 -0.18249 -0.03984 0.15907 30 12 H 1S 0.27263 -0.09995 0.23268 -0.09750 0.14990 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.01361 0.86999 3 3 C 1S 0.00712 0.55572 1.21863 4 1PX -0.00327 0.63066 0.05410 0.97716 5 1PY -0.00119 0.38476 0.01895 0.02346 0.93391 6 1PZ -0.00370 0.30918 0.03192 0.00182 0.00750 7 4 C 1S 0.04706 -0.05061 0.28944 -0.00184 -0.46675 8 1PX -0.06015 -0.00099 0.01028 0.23376 0.00333 9 1PY -0.02907 -0.07847 0.48804 0.01727 -0.62658 10 1PZ -0.03469 -0.01610 0.06113 -0.18010 -0.12534 11 5 C 1S 0.04716 -0.04144 0.27841 -0.38433 0.25664 12 1PX -0.05893 -0.03973 0.36329 -0.26360 0.34780 13 1PY -0.03114 0.04329 -0.27493 0.39102 -0.10630 14 1PZ -0.03032 -0.02093 0.12724 -0.33880 0.06183 15 6 C 1S -0.05128 0.04809 -0.01334 0.00006 0.02860 16 1PX 0.05483 0.04799 -0.02210 0.00285 0.03867 17 1PY -0.04752 0.02972 -0.01412 -0.01315 0.01781 18 1PZ 0.02946 0.05230 -0.01967 0.00237 0.03023 19 7 H 1S -0.02832 -0.02126 -0.04799 -0.00026 0.06934 20 8 C 1S -0.04345 0.04609 -0.00946 0.02556 -0.01299 21 1PX -0.00441 0.04613 -0.02070 0.02765 -0.02655 22 1PY 0.06491 0.02505 -0.00786 0.02279 -0.00225 23 1PZ 0.01156 0.04844 -0.01455 0.02838 -0.01268 24 9 H 1S -0.02728 -0.02467 -0.04675 0.04955 -0.03606 25 10 C 1S 0.55583 0.00712 -0.02662 0.01426 0.00668 26 1PX -0.53378 0.00348 -0.01133 -0.07888 -0.00552 27 1PY -0.26289 0.00164 -0.00625 -0.01540 -0.02710 28 1PZ -0.53543 0.00266 -0.01166 0.09790 0.02492 29 11 H 1S -0.02109 -0.02934 0.04717 -0.00433 -0.06988 30 12 H 1S -0.02483 -0.02602 0.04679 -0.06591 0.03846 6 7 8 9 10 6 1PZ 1.00460 7 4 C 1S -0.05728 1.21846 8 1PX -0.26795 0.04517 0.98112 9 1PY -0.12730 -0.04472 -0.02284 0.93921 10 1PZ 0.53695 0.02580 -0.01992 -0.02359 0.98109 11 5 C 1S -0.14470 -0.01176 0.00329 -0.03062 -0.00471 12 1PX -0.40039 -0.02190 0.00610 -0.04543 -0.00151 13 1PY 0.01565 0.02156 0.01881 0.02861 0.00273 14 1PZ 0.49181 -0.00942 -0.00075 -0.01183 -0.00468 15 6 C 1S 0.00576 0.27883 -0.36011 -0.18598 -0.25295 16 1PX 0.00050 0.33495 -0.10859 -0.19443 -0.56108 17 1PY -0.01486 0.18524 -0.18888 -0.00005 -0.20306 18 1PZ 0.00041 0.28204 -0.58466 -0.20520 0.24082 19 7 H 1S 0.01809 0.57131 0.55714 -0.46134 0.31540 20 8 C 1S 0.01249 -0.02451 0.01234 -0.00917 0.00918 21 1PX 0.00015 -0.01037 -0.08917 -0.01801 0.14942 22 1PY 0.01250 0.01184 -0.06867 -0.01359 0.07561 23 1PZ 0.00361 -0.00705 0.13319 -0.00403 -0.21966 24 9 H 1S 0.02973 0.04610 0.01326 0.07370 -0.00976 25 10 C 1S 0.00772 -0.01326 0.02624 0.01078 0.01810 26 1PX 0.20192 -0.02399 0.01892 0.02154 0.01581 27 1PY 0.08202 0.01688 -0.03149 -0.00507 -0.02466 28 1PZ -0.22544 -0.01089 0.01602 0.01600 0.01164 29 11 H 1S 0.00525 -0.04801 0.06071 0.02716 0.03179 30 12 H 1S -0.01085 0.00460 -0.00249 0.00162 -0.00177 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.00261 0.94994 13 1PY 0.05931 0.00902 0.99438 14 1PZ 0.01824 -0.03083 -0.00078 0.98307 15 6 C 1S -0.02629 -0.00281 0.01724 0.00503 1.22234 16 1PX -0.00046 -0.10755 -0.05107 0.17712 0.00072 17 1PY -0.01799 -0.01435 0.00269 0.03876 -0.06387 18 1PZ -0.00604 0.09139 0.07031 -0.22865 -0.01000 19 7 H 1S 0.04596 0.06459 -0.03742 0.00223 -0.04846 20 8 C 1S 0.28639 -0.36247 -0.19263 -0.25154 -0.01188 21 1PX 0.34618 -0.16720 -0.14390 -0.52160 -0.00359 22 1PY 0.18145 -0.15157 0.04737 -0.28594 0.03148 23 1PZ 0.28134 -0.54265 -0.29557 0.27060 0.00558 24 9 H 1S 0.56152 -0.01401 0.77045 0.20708 0.00575 25 10 C 1S -0.01005 0.01839 0.01268 0.01452 0.28480 26 1PX -0.00377 0.00182 -0.01725 -0.00558 0.32867 27 1PY -0.02809 0.03543 0.01590 0.02586 -0.28858 28 1PZ -0.00832 0.01962 0.00249 0.00683 0.17777 29 11 H 1S 0.00727 0.00125 -0.00515 -0.00150 0.56886 30 12 H 1S -0.04345 0.05301 0.02903 0.02806 0.04709 16 17 18 19 20 16 1PX 0.94316 17 1PY 0.00901 0.98440 18 1PZ -0.03854 0.00515 0.97428 19 7 H 1S -0.04629 -0.02970 -0.04820 0.86513 20 8 C 1S 0.02137 -0.02105 0.01004 0.00577 1.20663 21 1PX 0.00150 0.00284 0.01070 0.00204 -0.04988 22 1PY -0.03491 0.02746 -0.02820 -0.00307 0.03471 23 1PZ -0.01014 0.02253 0.00175 0.00246 -0.01994 24 9 H 1S -0.00023 0.00419 0.00178 -0.02659 -0.04344 25 10 C 1S -0.32883 0.29950 -0.19295 0.04634 0.28264 26 1PX -0.02576 0.37304 -0.48391 0.04052 -0.00429 27 1PY 0.39699 -0.15676 0.09119 -0.04762 0.46267 28 1PZ -0.43948 0.12051 0.31649 0.03543 0.13610 29 11 H 1S -0.02799 -0.77802 -0.14296 -0.01902 0.04518 30 12 H 1S -0.03892 0.04871 -0.04539 0.01367 0.56199 21 22 23 24 25 21 1PX 0.98321 22 1PY -0.01826 0.95520 23 1PZ -0.01424 -0.02607 0.98723 24 9 H 1S -0.04425 -0.02219 -0.04465 0.87338 25 10 C 1S 0.02519 -0.46041 -0.13067 0.04784 1.22121 26 1PX 0.30357 0.10707 -0.26880 -0.00987 -0.04070 27 1PY 0.10664 -0.54831 -0.31625 0.06778 -0.03060 28 1PZ -0.20741 -0.31684 0.38025 0.03284 -0.04148 29 11 H 1S 0.01380 -0.06235 -0.03381 0.01209 -0.04810 30 12 H 1S -0.60983 0.45487 -0.23854 -0.02626 -0.04611 26 27 28 29 30 26 1PX 0.98528 27 1PY 0.03142 0.93904 28 1PZ -0.00759 0.00457 0.98867 29 11 H 1S -0.05743 0.03948 -0.02199 0.86791 30 12 H 1S -0.00677 -0.06581 -0.01296 -0.02670 0.87251 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.00000 0.86999 3 3 C 1S 0.00000 0.00000 1.21863 4 1PX 0.00000 0.00000 0.00000 0.97716 5 1PY 0.00000 0.00000 0.00000 0.00000 0.93391 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 1.00460 7 4 C 1S 0.00000 1.21846 8 1PX 0.00000 0.00000 0.98112 9 1PY 0.00000 0.00000 0.00000 0.93921 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98109 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.00000 0.94994 13 1PY 0.00000 0.00000 0.99438 14 1PZ 0.00000 0.00000 0.00000 0.98307 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.22234 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.94316 17 1PY 0.00000 0.98440 18 1PZ 0.00000 0.00000 0.97428 19 7 H 1S 0.00000 0.00000 0.00000 0.86513 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.20663 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.98321 22 1PY 0.00000 0.95520 23 1PZ 0.00000 0.00000 0.98723 24 9 H 1S 0.00000 0.00000 0.00000 0.87338 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.22121 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.98528 27 1PY 0.00000 0.93904 28 1PZ 0.00000 0.00000 0.98867 29 11 H 1S 0.00000 0.00000 0.00000 0.86791 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87251 Gross orbital populations: 1 1 1 H 1S 0.86968 2 2 H 1S 0.86999 3 3 C 1S 1.21863 4 1PX 0.97716 5 1PY 0.93391 6 1PZ 1.00460 7 4 C 1S 1.21846 8 1PX 0.98112 9 1PY 0.93921 10 1PZ 0.98109 11 5 C 1S 1.20917 12 1PX 0.94994 13 1PY 0.99438 14 1PZ 0.98307 15 6 C 1S 1.22234 16 1PX 0.94316 17 1PY 0.98440 18 1PZ 0.97428 19 7 H 1S 0.86513 20 8 C 1S 1.20663 21 1PX 0.98321 22 1PY 0.95520 23 1PZ 0.98723 24 9 H 1S 0.87338 25 10 C 1S 1.22121 26 1PX 0.98528 27 1PY 0.93904 28 1PZ 0.98867 29 11 H 1S 0.86791 30 12 H 1S 0.87251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869681 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124177 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 0.865134 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873376 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134203 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867913 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872514 Mulliken atomic charges: 1 1 H 0.130319 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 0.130013 29 H 0.000000 30 H 0.000000 31 C -0.134303 32 C -0.119882 33 C -0.136566 34 C -0.124177 35 H 0.134866 36 C -0.132263 37 H 0.126624 38 C -0.134203 39 H 0.132087 40 H 0.127486 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 -0.004290 32 C 0.014983 33 C -0.009943 34 C 0.007910 35 H 0.000000 36 C -0.004777 37 H 0.000000 38 C -0.003884 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= 0.0439 Y= 0.0318 Z= -0.0974 Tot= 0.1114 N-N= 1.199254697488D+02 E-N=-1.693399336210D+02 KE=-4.959648564676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.445370 -2.514328 2 O -1.162968 -2.190740 3 O -1.150437 -2.179508 4 O -0.852863 -1.817582 5 O -0.849035 -1.820437 6 O -0.659662 -1.425358 7 O -0.599779 -1.317288 8 O -0.565815 -1.659359 9 O -0.526980 -1.305694 10 O -0.518120 -1.299064 11 O -0.497114 -1.632538 12 O -0.441759 -1.249238 13 O -0.431735 -1.265484 14 O -0.356154 -1.563687 15 O -0.350838 -1.557938 16 V 0.017636 -1.439374 17 V 0.019931 -1.441633 18 V 0.104683 -1.372750 19 V 0.148271 -0.985351 20 V 0.151293 -0.959798 21 V 0.153184 -0.968629 22 V 0.159148 -0.752783 23 V 0.168790 -1.166596 24 V 0.173954 -1.147950 25 V 0.187957 -1.017976 26 V 0.191478 -1.023953 27 V 0.203210 -1.222587 28 V 0.208402 -1.152579 29 V 0.211268 -1.258190 30 V 0.225559 -1.193625 Total kinetic energy from orbitals=-4.959648564676D+01 Leave Link 601 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.72781096D-02 1.25131640D-02-3.83019619D-02 Cartesian Forces: Max 0.039252702 RMS 0.007467030 Leave Link 716 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 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: 0.048628919022 ONIOM: gridpoint 2 method: high system: model energy: -230.761323829288 ONIOM: gridpoint 3 method: low system: real energy: 0.144888113705 ONIOM: extrapolated energy = -230.665064634605 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.06786698D-01 3.34173479D-02 3.15354213D-03 ONIOM: Dipole moment (Debye): X= -0.2714 Y= 0.0849 Z= 0.0080 Tot= 0.2845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.06786698D-01 3.34173479D-02 3.15354213D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036874013 0.053156385 0.021013367 2 1 0.013895299 -0.023978242 -0.019975119 3 1 -0.029694876 -0.010077771 0.015105785 4 6 0.055294690 -0.029498276 -0.008223445 5 1 -0.021470101 0.024620517 0.008535424 6 1 -0.022375311 -0.008040458 -0.024190013 7 6 -0.008481019 -0.008780967 0.058600839 8 1 0.010555640 -0.024045992 -0.022666848 9 1 -0.007622723 0.028499068 -0.016458954 10 6 0.021476739 0.031323989 -0.120286149 11 1 0.012609676 -0.027724103 -0.015978785 12 1 -0.000934403 0.040985721 -0.001800407 13 6 -0.015874753 -0.004794385 0.048623920 14 1 -0.004493308 0.030119940 -0.011672125 15 1 0.007637664 -0.022116211 -0.026667337 16 6 -0.031202179 -0.032753583 -0.021300842 17 1 0.029481438 0.005291003 -0.015954455 18 1 -0.007197877 0.025148842 0.019756631 19 6 0.076876379 0.021593151 0.015443200 20 1 -0.008676435 -0.006713253 -0.004338329 21 1 0.003911081 -0.026848379 -0.027650729 22 6 -0.018133278 0.056983617 -0.001219031 23 1 0.003120689 -0.036445031 0.008538037 24 1 0.030733544 -0.002717720 -0.015593872 25 6 -0.044363709 -0.012454972 -0.037017591 26 1 0.008722310 -0.016445060 0.031086455 27 1 0.027795692 0.021957079 -0.007511098 28 6 -0.003902696 -0.071167508 -0.014154836 29 1 -0.006060661 0.006321702 0.034087408 30 1 0.002578355 0.036914211 -0.014188492 31 6 0.018316569 0.032808841 0.053101414 32 6 -0.034983577 -0.014579782 0.008955238 33 6 -0.005129237 0.006929809 0.029986177 34 6 -0.004497961 0.005541455 0.011247547 35 1 -0.001802674 -0.004705970 0.003415039 36 6 -0.038376149 -0.002750508 0.057826616 37 1 0.002482570 0.005830175 -0.001130377 38 6 -0.045371197 -0.051428827 -0.006588209 39 1 0.000955254 -0.003094577 -0.002457194 40 1 -0.002673478 0.007136068 0.011701140 ------------------------------------------------------------------- Cartesian Forces: Max 0.120286149 RMS 0.027852361 Leave Link 716 at Tue Nov 10 14:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.152505460 RMS 0.031258331 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31258D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00237 0.00251 0.00274 0.00408 Eigenvalues --- 0.00480 0.00592 0.01139 0.01394 0.01631 Eigenvalues --- 0.01773 0.01878 0.01983 0.02028 0.02168 Eigenvalues --- 0.02349 0.02427 0.02462 0.02771 0.03384 Eigenvalues --- 0.03425 0.03688 0.03745 0.03845 0.04067 Eigenvalues --- 0.04388 0.04757 0.04797 0.04838 0.04877 Eigenvalues --- 0.04884 0.05031 0.05155 0.05252 0.05559 Eigenvalues --- 0.05881 0.06487 0.06709 0.07273 0.07479 Eigenvalues --- 0.07834 0.07843 0.07844 0.07986 0.08365 Eigenvalues --- 0.08556 0.09087 0.09147 0.09235 0.09953 Eigenvalues --- 0.11209 0.11671 0.11859 0.11953 0.12289 Eigenvalues --- 0.12583 0.13024 0.14781 0.15993 0.15995 Eigenvalues --- 0.15998 0.15998 0.16770 0.20262 0.21855 Eigenvalues --- 0.21875 0.21995 0.21998 0.22070 0.22652 Eigenvalues --- 0.23502 0.23955 0.24475 0.26182 0.26561 Eigenvalues --- 0.26895 0.27027 0.27554 0.27670 0.28229 Eigenvalues --- 0.28985 0.29505 0.30375 0.30574 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40021 0.41197 Eigenvalues --- 0.44180 0.46053 0.47512 0.500151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12661403D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.10355279 RMS(Int)= 0.00158395 Iteration 2 RMS(Cart)= 0.00298444 RMS(Int)= 0.00056354 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00056354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03413 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.03478 0.00000 0.01518 0.01518 2.03719 R3 2.94228 0.03231 0.00000 0.01788 0.01851 2.96080 R4 2.88453 -0.00117 0.00000 -0.00025 -0.00077 2.88377 R5 2.02201 0.03032 0.00000 0.01323 0.01323 2.03524 R6 2.02201 0.03390 0.00000 0.01480 0.01480 2.03680 R7 2.95443 0.07597 0.00000 0.03789 0.03842 2.99284 R8 2.02201 0.03468 0.00000 0.01514 0.01514 2.03714 R9 2.02201 0.03377 0.00000 0.01474 0.01474 2.03674 R10 2.93373 -0.02107 0.00000 -0.01107 -0.01057 2.92316 R11 2.02201 0.01830 0.00000 0.00799 0.00799 2.02999 R12 2.02201 0.02769 0.00000 0.01209 0.01209 2.03409 R13 2.95353 -0.01119 0.00000 -0.00621 -0.00569 2.94784 R14 2.02201 0.03255 0.00000 0.01421 0.01421 2.03621 R15 2.02201 0.03541 0.00000 0.01546 0.01546 2.03746 R16 2.92743 0.05063 0.00000 0.02427 0.02458 2.95200 R17 2.02201 0.03387 0.00000 0.01478 0.01478 2.03679 R18 2.02201 0.03242 0.00000 0.01415 0.01415 2.03616 R19 2.86755 0.05333 0.00000 0.02393 0.02309 2.89064 R20 2.02201 0.00669 0.00000 0.00292 0.00292 2.02492 R21 2.02201 0.03867 0.00000 0.01688 0.01688 2.03888 R22 2.91387 0.03886 0.00000 0.01787 0.01791 2.93178 R23 2.02201 0.03411 0.00000 0.01489 0.01489 2.03690 R24 2.02201 0.03441 0.00000 0.01502 0.01502 2.03703 R25 2.92839 0.03310 0.00000 0.01750 0.01809 2.94648 R26 2.02201 0.03567 0.00000 0.01557 0.01557 2.03757 R27 2.02201 0.03544 0.00000 0.01547 0.01547 2.03747 R28 2.89795 0.02966 0.00000 0.01630 0.01640 2.91435 R29 2.02201 0.03492 0.00000 0.01524 0.01524 2.03725 R30 2.02201 0.03843 0.00000 0.01677 0.01677 2.03878 R31 2.86601 -0.00058 0.00000 -0.00030 -0.00109 2.86492 R32 2.64721 0.03063 0.00000 0.01096 0.01046 2.65767 R33 2.62460 -0.00069 0.00000 0.00085 0.00102 2.62562 R34 2.67641 -0.00449 0.00000 -0.00245 -0.00275 2.67365 R35 2.02201 0.00292 0.00000 0.00127 0.00127 2.02328 R36 2.58606 0.02776 0.00000 0.01100 0.01067 2.59673 R37 2.02201 0.00521 0.00000 0.00227 0.00227 2.02428 R38 2.67521 -0.01583 0.00000 -0.00587 -0.00567 2.66955 R39 2.02201 0.00343 0.00000 0.00150 0.00150 2.02350 R40 2.60980 0.05566 0.00000 0.02079 0.02030 2.63010 R41 2.02201 0.00281 0.00000 0.00123 0.00123 2.02323 A1 1.90321 0.01018 0.00000 0.00491 0.00516 1.90837 A2 1.92681 -0.06990 0.00000 -0.04312 -0.04316 1.88365 A3 1.92892 0.01376 0.00000 0.00657 0.00605 1.93497 A4 1.92381 0.03307 0.00000 0.01960 0.01912 1.94292 A5 1.92193 -0.05401 0.00000 -0.03242 -0.03287 1.88907 A6 1.85905 0.06720 0.00000 0.04474 0.04625 1.90530 A7 1.89610 -0.02673 0.00000 -0.01373 -0.01404 1.88205 A8 1.91317 -0.00307 0.00000 -0.00499 -0.00587 1.90730 A9 1.93156 0.05817 0.00000 0.03837 0.04015 1.97171 A10 1.91368 0.00547 0.00000 0.00184 0.00206 1.91574 A11 1.90628 0.01746 0.00000 0.01106 0.00988 1.91615 A12 1.90300 -0.05107 0.00000 -0.03242 -0.03224 1.87075 A13 1.90048 -0.01279 0.00000 -0.00602 -0.00614 1.89434 A14 1.90823 -0.03030 0.00000 -0.01642 -0.01650 1.89173 A15 1.93248 0.07298 0.00000 0.03908 0.03950 1.97198 A16 1.91380 0.01126 0.00000 0.00450 0.00440 1.91821 A17 1.89487 -0.03650 0.00000 -0.01928 -0.01870 1.87617 A18 1.91383 -0.00478 0.00000 -0.00193 -0.00267 1.91116 A19 1.88252 -0.05423 0.00000 -0.02915 -0.02878 1.85374 A20 1.92590 -0.03441 0.00000 -0.01791 -0.01797 1.90793 A21 1.93260 0.15251 0.00000 0.08301 0.08390 2.01650 A22 1.91392 0.03884 0.00000 0.02083 0.02014 1.93406 A23 1.89826 -0.03818 0.00000 -0.02017 -0.02023 1.87803 A24 1.91022 -0.06421 0.00000 -0.03641 -0.03645 1.87376 A25 1.93545 -0.01640 0.00000 -0.01118 -0.01074 1.92472 A26 1.89725 0.03473 0.00000 0.02197 0.02162 1.91887 A27 1.88971 -0.03188 0.00000 -0.01936 -0.01943 1.87028 A28 1.90772 -0.00529 0.00000 -0.00240 -0.00239 1.90532 A29 1.94077 0.01765 0.00000 0.00893 0.00832 1.94908 A30 1.89191 0.00206 0.00000 0.00268 0.00321 1.89513 A31 1.94183 -0.00102 0.00000 0.00158 0.00205 1.94388 A32 1.94978 -0.03875 0.00000 -0.02189 -0.02193 1.92786 A33 1.78798 0.06275 0.00000 0.03225 0.03148 1.81946 A34 1.89226 0.01132 0.00000 0.00446 0.00429 1.89655 A35 1.96103 -0.04615 0.00000 -0.02651 -0.02588 1.93515 A36 1.93058 0.01181 0.00000 0.01019 0.01018 1.94076 A37 1.84828 0.00856 0.00000 0.00721 0.00637 1.85465 A38 1.88212 -0.03813 0.00000 -0.02324 -0.02349 1.85863 A39 2.06974 0.05548 0.00000 0.03159 0.03360 2.10334 A40 1.93265 0.00429 0.00000 0.00090 0.00111 1.93376 A41 1.86745 -0.02752 0.00000 -0.01522 -0.01603 1.85142 A42 1.86303 -0.00334 0.00000 -0.00178 -0.00218 1.86085 A43 1.80997 0.00794 0.00000 0.00587 0.00484 1.81481 A44 1.94943 -0.04713 0.00000 -0.02921 -0.02904 1.92039 A45 2.01523 0.07133 0.00000 0.04454 0.04614 2.06137 A46 1.92707 0.00502 0.00000 0.00110 0.00121 1.92828 A47 1.88564 -0.03935 0.00000 -0.02409 -0.02443 1.86121 A48 1.87483 0.00080 0.00000 0.00079 0.00019 1.87502 A49 1.83318 0.00738 0.00000 0.00388 0.00308 1.83625 A50 1.96497 -0.04950 0.00000 -0.03120 -0.03071 1.93427 A51 1.95007 0.07178 0.00000 0.04817 0.04896 1.99903 A52 1.92028 0.00843 0.00000 0.00384 0.00381 1.92409 A53 1.96200 -0.04532 0.00000 -0.02896 -0.02857 1.93343 A54 1.83621 0.00478 0.00000 0.00267 0.00196 1.83817 A55 1.90040 0.02173 0.00000 0.01159 0.01155 1.91196 A56 1.88906 -0.04627 0.00000 -0.02772 -0.02767 1.86139 A57 1.96346 0.04535 0.00000 0.03061 0.03067 1.99414 A58 1.91970 0.00284 0.00000 0.00068 0.00074 1.92044 A59 1.97072 -0.04421 0.00000 -0.02709 -0.02647 1.94424 A60 1.81749 0.01832 0.00000 0.01059 0.00996 1.82744 A61 2.21132 0.01555 0.00000 0.00907 0.00948 2.22080 A62 1.95826 0.00004 0.00000 -0.00024 -0.00112 1.95714 A63 2.11206 -0.01617 0.00000 -0.00928 -0.00887 2.10319 A64 2.05069 0.02306 0.00000 0.01004 0.00931 2.05999 A65 2.11646 -0.00786 0.00000 -0.00288 -0.00253 2.11393 A66 2.11570 -0.01550 0.00000 -0.00741 -0.00709 2.10861 A67 2.09848 -0.01262 0.00000 -0.00571 -0.00583 2.09265 A68 2.09256 0.00521 0.00000 0.00215 0.00208 2.09464 A69 2.09188 0.00669 0.00000 0.00301 0.00291 2.09478 A70 2.07594 0.00011 0.00000 -0.00007 -0.00017 2.07577 A71 2.10338 -0.00030 0.00000 -0.00016 -0.00030 2.10308 A72 2.10376 -0.00031 0.00000 -0.00015 -0.00028 2.10349 A73 2.08608 0.01294 0.00000 0.00612 0.00543 2.09150 A74 2.09826 -0.01714 0.00000 -0.00946 -0.00915 2.08911 A75 2.09870 0.00400 0.00000 0.00317 0.00349 2.10219 A76 2.17190 -0.02987 0.00000 -0.01819 -0.01907 2.15282 A77 2.00654 0.04954 0.00000 0.02886 0.02946 2.03600 A78 2.10463 -0.01969 0.00000 -0.01070 -0.01042 2.09421 D1 -3.12079 -0.00209 0.00000 -0.00025 -0.00046 -3.12125 D2 1.07160 0.00922 0.00000 0.00875 0.00877 1.08036 D3 -1.02801 0.03781 0.00000 0.02795 0.02747 -1.00054 D4 1.05868 0.00898 0.00000 0.00881 0.00895 1.06763 D5 -1.03212 0.02028 0.00000 0.01781 0.01817 -1.01395 D6 -3.13173 0.04887 0.00000 0.03701 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0.00000 0.00217 0.00226 1.03389 D26 -1.05870 0.00682 0.00000 0.00512 0.00508 -1.05362 D27 3.10681 0.00932 0.00000 0.00777 0.00762 3.11443 D28 -1.05382 -0.00450 0.00000 -0.00184 -0.00186 -1.05569 D29 3.13903 0.00151 0.00000 0.00111 0.00095 3.13999 D30 1.02136 0.00402 0.00000 0.00376 0.00349 1.02486 D31 3.13876 0.00667 0.00000 0.00547 0.00546 -3.13897 D32 1.04843 0.01268 0.00000 0.00843 0.00828 1.05671 D33 -1.06924 0.01519 0.00000 0.01107 0.01082 -1.05842 D34 1.17871 0.01517 0.00000 0.01038 0.00965 1.18836 D35 -0.91895 0.00958 0.00000 0.00618 0.00550 -0.91345 D36 -2.97080 0.00572 0.00000 0.00165 0.00084 -2.96995 D37 -3.03884 0.01554 0.00000 0.01141 0.01114 -3.02770 D38 1.14669 0.00995 0.00000 0.00720 0.00698 1.15367 D39 -0.90516 0.00609 0.00000 0.00267 0.00233 -0.90283 D40 -0.94820 0.00168 0.00000 0.00298 0.00309 -0.94510 D41 -3.04585 -0.00391 0.00000 -0.00123 -0.00106 -3.04691 D42 1.18549 -0.00777 0.00000 -0.00575 -0.00572 1.17977 D43 3.02333 0.03589 0.00000 0.02643 0.02609 3.04942 D44 -1.14237 0.02265 0.00000 0.01798 0.01786 -1.12451 D45 0.92448 0.05434 0.00000 0.03818 0.03723 0.96170 D46 -1.12942 0.00546 0.00000 0.00529 0.00517 -1.12426 D47 0.98806 -0.00778 0.00000 -0.00315 -0.00306 0.98500 D48 3.05491 0.02390 0.00000 0.01705 0.01630 3.07121 D49 0.96807 0.01103 0.00000 0.00950 0.00942 0.97749 D50 3.08555 -0.00221 0.00000 0.00106 0.00119 3.08674 D51 -1.13079 0.02947 0.00000 0.02125 0.02056 -1.11023 D52 -1.07209 0.02445 0.00000 0.01825 0.01837 -1.05372 D53 0.99746 0.01485 0.00000 0.01145 0.01127 1.00873 D54 3.11512 0.01788 0.00000 0.01206 0.01207 3.12719 D55 3.12562 0.01061 0.00000 0.01001 0.01024 3.13586 D56 -1.08801 0.00101 0.00000 0.00320 0.00314 -1.08487 D57 1.02965 0.00404 0.00000 0.00381 0.00394 1.03359 D58 1.00828 0.01957 0.00000 0.01535 0.01546 1.02374 D59 3.07783 0.00997 0.00000 0.00854 0.00836 3.08619 D60 -1.08770 0.01300 0.00000 0.00916 0.00916 -1.07854 D61 3.00902 0.03506 0.00000 0.02739 0.02697 3.03598 D62 -1.19886 0.02221 0.00000 0.01760 0.01695 -1.18191 D63 0.94989 0.04031 0.00000 0.02947 0.02880 0.97869 D64 0.92292 0.00918 0.00000 0.00921 0.00920 0.93212 D65 2.99823 -0.00367 0.00000 -0.00058 -0.00082 2.99741 D66 -1.13621 0.01443 0.00000 0.01129 0.01103 -1.12518 D67 -1.14685 0.01992 0.00000 0.01683 0.01703 -1.12982 D68 0.92846 0.00707 0.00000 0.00704 0.00701 0.93547 D69 3.07720 0.02517 0.00000 0.01892 0.01886 3.09607 D70 2.65293 0.02834 0.00000 0.02189 0.02083 2.67376 D71 -1.54081 0.01617 0.00000 0.01195 0.01086 -1.52995 D72 0.52110 0.03804 0.00000 0.02731 0.02537 0.54647 D73 0.63648 0.00330 0.00000 0.00478 0.00474 0.64122 D74 2.72593 -0.00887 0.00000 -0.00516 -0.00523 2.72070 D75 -1.49535 0.01300 0.00000 0.01020 0.00928 -1.48607 D76 -1.44255 0.01820 0.00000 0.01607 0.01617 -1.42638 D77 0.64690 0.00603 0.00000 0.00613 0.00619 0.65309 D78 2.70881 0.02789 0.00000 0.02149 0.02070 2.72951 D79 2.69098 0.03372 0.00000 0.02438 0.02353 2.71451 D80 -1.50572 0.02274 0.00000 0.01576 0.01490 -1.49082 D81 0.49274 0.04196 0.00000 0.02871 0.02659 0.51932 D82 0.63493 0.00606 0.00000 0.00621 0.00626 0.64118 D83 2.72141 -0.00491 0.00000 -0.00241 -0.00238 2.71903 D84 -1.56331 0.01431 0.00000 0.01053 0.00931 -1.55401 D85 -1.45480 0.01769 0.00000 0.01575 0.01582 -1.43898 D86 0.63168 0.00671 0.00000 0.00713 0.00719 0.63887 D87 2.63014 0.02594 0.00000 0.02007 0.01888 2.64902 D88 0.45258 0.04701 0.00000 0.03215 0.03171 0.48429 D89 -2.62925 0.05883 0.00000 0.04105 0.04120 -2.58805 D90 -1.70709 0.01685 0.00000 0.01376 0.01322 -1.69387 D91 1.49427 0.02867 0.00000 0.02267 0.02271 1.51698 D92 2.49414 0.02520 0.00000 0.02055 0.02006 2.51420 D93 -0.58768 0.03702 0.00000 0.02946 0.02955 -0.55813 D94 -2.84245 0.03666 0.00000 0.02828 0.02952 -2.81293 D95 0.27164 0.02401 0.00000 0.01788 0.01852 0.29016 D96 0.23457 0.02452 0.00000 0.01901 0.01963 0.25419 D97 -2.93453 0.01187 0.00000 0.00861 0.00863 -2.92590 D98 2.85705 -0.04781 0.00000 -0.03728 -0.03806 2.81899 D99 -0.25955 -0.01446 0.00000 -0.01190 -0.01235 -0.27190 D100 -0.22863 -0.03795 0.00000 -0.02964 -0.02999 -0.25862 D101 2.93796 -0.00460 0.00000 -0.00426 -0.00428 2.93368 D102 -0.03133 0.02009 0.00000 0.01401 0.01397 -0.01736 D103 3.09458 -0.01685 0.00000 -0.01402 -0.01443 3.08015 D104 3.13775 0.03261 0.00000 0.02433 0.02485 -3.12058 D105 -0.01952 -0.00433 0.00000 -0.00370 -0.00354 -0.02306 D106 0.00856 0.01452 0.00000 0.00958 0.00945 0.01800 D107 -3.11423 0.02665 0.00000 0.02008 0.02041 -3.09382 D108 3.12516 -0.01884 0.00000 -0.01581 -0.01628 3.10889 D109 0.00238 -0.00672 0.00000 -0.00530 -0.00532 -0.00294 D110 2.94192 -0.04650 0.00000 -0.03624 -0.03691 2.90501 D111 -0.18227 -0.04476 0.00000 -0.03454 -0.03486 -0.21713 D112 -0.18399 -0.00956 0.00000 -0.00820 -0.00851 -0.19249 D113 2.97501 -0.00782 0.00000 -0.00650 -0.00646 2.96855 D114 -2.93026 0.03152 0.00000 0.02537 0.02625 -2.90401 D115 0.19550 0.02925 0.00000 0.02341 0.02390 0.21940 D116 0.19252 0.01916 0.00000 0.01472 0.01507 0.20759 D117 -2.96490 0.01689 0.00000 0.01276 0.01272 -2.95219 Item Value Threshold Converged? Maximum Force 0.152505 0.000450 NO RMS Force 0.031258 0.000300 NO Maximum Displacement 0.385985 0.001800 NO RMS Displacement 0.104384 0.001200 NO Predicted change in Energy=-1.354157D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:32:13 2009, MaxMem= 104857600 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 -0.069858 1.036753 1.394799 2 1 0 0.337615 0.247246 0.784489 3 1 0 -0.983315 0.696725 1.855376 4 6 0 -0.324537 2.277040 0.471950 5 1 0 -0.712237 3.071669 1.086920 6 1 0 -1.046908 2.015733 -0.284102 7 6 0 0.981145 2.767861 -0.278072 8 1 0 1.313442 1.982338 -0.937343 9 1 0 0.734297 3.647247 -0.850259 10 6 0 2.146882 3.089757 0.686420 11 1 0 2.350001 2.182574 1.224679 12 1 0 1.846141 3.874429 1.359080 13 6 0 3.476032 3.542990 0.007212 14 1 0 3.350314 4.509987 -0.451215 15 1 0 3.765903 2.828814 -0.746710 16 6 0 4.575124 3.569109 1.116975 17 1 0 5.546298 3.786276 0.703017 18 1 0 4.342534 4.314040 1.859915 19 6 0 4.539812 2.161635 1.715003 20 1 0 3.551689 2.026829 2.106981 21 1 0 4.725557 1.478246 0.901020 22 6 0 5.512714 1.766366 2.857001 23 1 0 5.189817 0.778872 3.144081 24 1 0 6.524840 1.739584 2.487062 25 6 0 5.512404 2.631015 4.154503 26 1 0 5.842771 1.966907 4.937073 27 1 0 6.191057 3.463527 4.060513 28 6 0 4.147344 3.255940 4.507319 29 1 0 4.104187 3.454032 5.566150 30 1 0 4.078614 4.180333 3.955281 31 6 0 2.952885 2.443385 4.047505 32 6 0 2.892337 1.051002 3.859083 33 6 0 1.866388 3.246753 3.724074 34 6 0 1.848230 0.533439 3.056754 35 1 0 3.633735 0.402967 4.279467 36 6 0 0.851541 2.745295 2.945061 37 1 0 1.842418 4.269249 4.042514 38 6 0 0.906073 1.427371 2.501019 39 1 0 1.796959 -0.514126 2.840942 40 1 0 0.037496 3.380175 2.661250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077884 0.000000 3 H 1.078032 1.758888 0.000000 4 C 1.566787 2.157821 2.201192 0.000000 5 H 2.155997 3.028370 2.510850 1.077002 0.000000 6 H 2.175255 2.487235 2.514198 1.077829 1.762585 7 C 2.626755 2.810101 3.563749 1.583745 2.196144 8 H 2.871678 2.632012 3.837599 2.180810 3.063928 9 H 3.535764 3.793384 4.356171 2.178723 2.485239 10 C 3.103315 3.370895 4.109889 2.610444 2.887091 11 H 2.682828 2.826475 3.703582 2.780050 3.191673 12 H 3.424140 3.970172 4.283682 2.837340 2.695143 13 C 4.558504 4.616898 5.603812 4.032733 4.350806 14 H 5.212360 5.364167 6.216242 4.398047 4.575909 15 H 4.744534 4.556558 5.819942 4.303637 4.845092 16 C 5.297723 5.394609 6.300164 5.108050 5.310795 17 H 6.291236 6.297758 7.314991 6.066127 6.310888 18 H 5.515990 5.808161 6.438140 5.278008 5.262293 19 C 4.755727 4.710541 5.715819 5.021990 5.367184 20 H 3.821394 3.904634 4.732731 4.214387 4.507026 21 H 4.840944 4.558835 5.840616 5.130850 5.669494 22 C 5.816828 5.777948 6.659263 6.326354 6.602047 23 H 5.548934 5.421638 6.306748 6.308160 6.657558 24 H 6.721388 6.588443 7.606509 7.159854 7.490670 25 C 6.428008 6.619501 7.156943 6.910599 6.953446 26 H 6.955003 7.106893 7.596424 7.620314 7.681947 27 H 7.224564 7.439058 7.999340 7.532497 7.526705 28 C 5.691869 6.117658 6.317123 6.102473 5.945471 29 H 6.376995 6.880031 6.874246 6.851991 6.588448 30 H 5.800688 6.286347 6.493708 5.928225 5.692880 31 C 4.260568 4.723340 4.832176 4.853221 4.753202 32 C 3.853245 4.077469 4.377331 4.829504 4.976037 33 C 3.749489 4.469379 4.256228 4.039406 3.692498 34 C 2.587369 2.743547 3.080198 3.800298 4.108388 35 H 4.737045 4.806613 5.222994 5.803210 6.016794 36 C 2.484232 3.342521 2.958166 2.778255 2.450431 37 H 4.595240 5.390332 5.052847 4.627474 4.086074 38 C 1.526023 2.159240 2.126143 2.520606 2.705979 39 H 2.825166 2.634079 3.188640 4.231250 4.714932 40 H 2.665906 3.664362 2.982011 2.478106 1.770817 6 7 8 9 10 6 H 0.000000 7 C 2.163038 0.000000 8 H 2.449303 1.078009 0.000000 9 H 2.480940 1.077799 1.764911 0.000000 10 C 3.506528 1.546870 2.134855 2.160457 0.000000 11 H 3.720651 2.115322 2.406011 3.010172 1.074225 12 H 3.811106 2.157077 3.022802 2.483745 1.076395 13 C 4.782715 2.628055 2.829243 2.874584 1.559931 14 H 5.058141 2.945835 3.282404 2.783362 2.181631 15 H 4.902883 2.824573 2.601429 3.141845 2.177884 16 C 5.998603 3.937618 4.168529 4.316024 2.512273 17 H 6.897796 4.779155 4.884879 5.058394 3.470078 18 H 6.238999 4.273242 4.736759 4.561692 2.774319 19 C 5.935414 4.123586 4.180496 4.823852 2.765050 20 H 5.183097 3.584034 3.778841 4.394169 2.263027 21 H 5.917327 4.132068 3.908480 4.868439 3.048374 22 C 7.277180 5.600607 5.663707 6.333621 4.218010 23 H 7.223503 5.777554 5.756095 6.635811 4.543098 24 H 8.067650 6.279799 6.240525 6.950344 4.922580 25 C 7.943825 6.340249 6.631664 6.993617 4.854357 26 H 8.644693 7.174585 7.417804 7.900206 5.743556 27 H 8.565041 6.815457 7.138881 7.343410 5.280110 28 C 7.174684 5.758733 6.268765 6.364406 4.316102 29 H 7.926407 6.661768 7.228385 7.250089 5.270246 30 H 6.994915 5.432372 6.034494 5.878933 3.950492 31 C 5.911349 4.764836 5.267736 5.509946 3.516295 32 C 5.797787 4.869940 5.134783 5.794439 3.844218 33 C 5.105700 4.126762 4.861409 4.729329 3.054614 34 C 4.662653 4.106768 4.282302 5.118730 3.498919 35 H 6.733171 5.779284 5.923958 6.726528 4.726474 36 C 3.816263 3.225817 3.983531 3.902784 2.626409 37 H 5.669757 4.654399 5.505339 5.055102 3.570332 38 C 3.452130 3.086405 3.506604 4.023484 2.756067 39 H 4.924801 4.600570 4.554290 5.663148 4.213358 40 H 3.422387 3.147224 4.065938 3.589924 2.904101 11 12 13 14 15 11 H 0.000000 12 H 1.770399 0.000000 13 C 2.144971 2.143349 0.000000 14 H 3.037449 2.437958 1.077517 0.000000 15 H 2.511728 3.035317 1.078179 1.756808 0.000000 16 C 2.623976 2.756662 1.562133 2.201052 2.162451 17 H 3.613904 3.758903 2.197575 2.584252 2.487619 18 H 2.986111 2.583810 2.185830 2.522740 3.054978 19 C 2.244131 3.211885 2.440557 3.409129 2.665350 20 H 1.498922 2.623333 2.591042 3.570853 2.971972 21 H 2.498820 3.773930 2.573592 3.593228 2.336661 22 C 3.583359 4.486809 3.927565 4.811208 4.143293 23 H 3.703922 4.893758 4.518557 5.498285 4.622558 24 H 4.383963 5.264991 4.324022 5.136752 4.388102 25 C 4.334254 4.775139 4.709409 5.423819 5.206849 26 H 5.101747 5.693305 5.691135 6.458579 6.112417 27 H 4.943330 5.132726 4.879234 5.433285 5.421589 28 C 3.893364 3.948351 4.558950 5.176384 5.285145 29 H 4.852024 4.793218 5.595023 6.155651 6.352757 30 H 3.799385 3.437698 4.044324 4.478426 4.902357 31 C 2.898248 3.240432 4.219809 4.966616 4.877914 32 C 2.917991 3.913602 4.624675 5.545538 5.013688 33 C 2.759227 2.446954 4.061253 4.607693 4.875524 34 C 2.515536 3.747574 4.583322 5.511355 4.838652 35 H 3.761211 4.875982 5.304411 6.271148 5.582531 36 C 2.349842 2.186209 4.019357 4.570853 4.704217 37 H 3.542888 2.712327 4.413594 4.746083 5.358294 38 C 2.069856 2.859344 4.159280 4.918589 4.548672 39 H 3.192234 4.632251 5.225850 6.204267 5.284244 40 H 2.974166 2.282790 4.346718 4.683874 5.081260 16 17 18 19 20 16 C 0.000000 17 H 1.077823 0.000000 18 H 1.077488 1.750998 0.000000 19 C 1.529662 2.162542 2.166278 0.000000 20 H 2.099086 3.007530 2.432655 1.071544 0.000000 21 H 2.107362 2.457605 3.017932 1.078930 1.770100 22 C 2.675191 2.953102 2.975591 1.551431 2.115654 23 H 3.503203 3.889775 3.855435 2.092082 2.305740 24 H 3.004280 2.886055 3.432724 2.171300 3.011080 25 C 3.314377 3.639853 3.076735 2.667849 2.898584 26 H 4.332104 4.617925 4.150740 3.481000 3.641712 27 H 3.359584 3.434044 2.997172 3.150072 3.584223 28 C 3.431546 4.087914 2.857695 3.024660 2.761729 29 H 4.475509 5.083319 3.812164 4.085510 3.782593 30 H 2.945522 3.589790 2.116149 3.050687 2.886424 31 C 3.533684 4.440129 3.196251 2.835187 2.073094 32 C 4.085559 4.948332 4.092330 2.923142 2.111124 33 C 3.773345 4.791619 3.278031 3.515827 2.635042 34 C 4.518184 5.458638 4.684754 3.419931 2.456431 35 H 4.572967 5.281635 4.653291 3.238883 2.713550 36 C 4.229142 5.305766 3.978133 3.931545 2.917083 37 H 4.064070 5.010413 3.319085 4.139478 3.419992 38 C 4.468172 5.507171 4.533557 3.789594 2.741149 39 H 5.230973 6.092760 5.545588 3.993830 3.173992 40 H 4.796931 5.860588 4.477454 4.759314 3.806351 21 22 23 24 25 21 H 0.000000 22 C 2.128026 0.000000 23 H 2.394991 1.077879 0.000000 24 H 2.412726 1.077948 1.771137 0.000000 25 C 3.540220 1.559207 2.134350 2.144769 0.000000 26 H 4.216240 2.115621 2.247798 2.553321 1.078238 27 H 4.008919 2.188366 3.008273 2.357783 1.078184 28 C 4.062010 2.608949 3.013476 3.468899 1.542206 29 H 5.104240 3.488789 3.768486 4.275473 2.157123 30 H 4.128961 3.014979 3.669163 3.754590 2.120338 31 C 3.738212 2.903167 2.930980 3.960957 2.568617 32 C 3.506191 2.895219 2.421508 3.943561 3.073836 33 C 4.390000 4.029771 4.179953 5.050043 3.722612 34 C 3.717373 3.871493 3.351726 4.863128 4.362459 35 H 3.709745 2.722651 1.962599 3.654825 2.917056 36 C 4.559773 4.763675 4.767292 5.779926 4.816582 37 H 5.096193 4.597928 4.918841 5.544702 4.020591 38 C 4.141383 4.632795 4.380017 5.627452 5.039946 39 H 4.038507 4.359787 3.643518 5.249505 5.042012 40 H 5.356647 5.711454 5.791918 6.693842 5.724130 26 27 28 29 30 26 H 0.000000 27 H 1.769048 0.000000 28 C 2.172732 2.102258 0.000000 29 H 2.372751 2.573336 1.078065 0.000000 30 H 2.995900 2.233227 1.078876 1.767220 0.000000 31 C 3.061013 3.395087 1.516050 2.157124 2.071897 32 C 3.272003 4.091749 2.618589 3.187038 3.348017 33 C 4.349827 4.343149 2.411705 2.905848 2.412254 34 C 4.641852 5.334144 3.847347 4.462765 4.368271 35 H 2.785353 3.994354 2.907777 3.344529 3.817265 36 C 5.430136 5.501866 3.682897 4.236994 3.673401 37 H 4.701472 4.422689 2.560376 2.846339 2.239662 38 C 5.531405 5.874437 4.227854 4.871377 4.445075 39 H 5.188245 6.051213 4.744947 5.338196 5.337194 40 H 6.393584 6.311196 4.507134 4.998187 4.318032 31 32 33 34 35 31 C 0.000000 32 C 1.406379 0.000000 33 C 1.389418 2.427369 0.000000 34 C 2.418625 1.414836 2.794229 0.000000 35 H 2.163486 1.070675 3.393980 2.167967 0.000000 36 C 2.392108 2.805515 1.374131 2.428615 3.873984 37 H 2.137040 3.390147 1.071204 3.863682 4.267682 38 C 2.759229 2.435413 2.393370 1.412663 3.413565 39 H 3.396886 2.164737 3.863800 1.070792 2.506822 40 H 3.361365 3.874270 2.119491 3.396923 4.941188 36 37 38 39 40 36 C 0.000000 37 H 2.123364 0.000000 38 C 1.391787 3.365891 0.000000 39 H 3.395362 4.932192 2.163016 0.000000 40 H 1.070649 2.440510 2.143255 4.277100 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): 0.8364904 0.4709236 0.3723554 Leave Link 202 at Tue Nov 10 14:32:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:32:13 2009, MaxMem= 104857600 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= 573.153217498 ECS= 6.847999328 EG= 0.717021932 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 580.718238757 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 668.1580902658 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 Tue Nov 10 14:32:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:32:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:32:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:32:14 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.803992973181948E-01 DIIS: error= 6.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.803992973181948E-01 IErMin= 1 ErrMin= 6.64D-03 ErrMax= 6.64D-03 EMaxC= 1.00D-01 BMatC= 6.03D-03 BMatP= 6.03D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.64D-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=1.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.605229478582032E-01 Delta-E= -0.019876349460 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.605229478582032E-01 IErMin= 2 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 6.03D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-02 Coeff-Com: -0.448D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.436D+00 0.144D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=9.27D-04 MaxDP=9.22D-03 DE=-1.99D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.568715348344995E-01 Delta-E= -0.003651413024 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.568715348344995E-01 IErMin= 3 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.142D+00-0.593D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D+00-0.590D+00 0.145D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.48D-03 DE=-3.65D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.567098547353453E-01 Delta-E= -0.000161680099 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.567098547353453E-01 IErMin= 4 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.234D+00-0.644D+00 0.146D+01 Coeff: -0.539D-01 0.234D+00-0.644D+00 0.146D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=5.87D-04 DE=-1.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.567054227406061E-01 Delta-E= -0.000004431995 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.567054227406061E-01 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.870D-01 0.249D+00-0.730D+00 0.155D+01 Coeff: 0.198D-01-0.870D-01 0.249D+00-0.730D+00 0.155D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.79D-04 DE=-4.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.567048433648552E-01 Delta-E= -0.000000579376 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.567048433648552E-01 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.119D-01-0.365D-01 0.151D+00-0.677D+00 0.155D+01 Coeff: -0.268D-02 0.119D-01-0.365D-01 0.151D+00-0.677D+00 0.155D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.55D-04 DE=-5.79D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.567047098409148E-01 Delta-E= -0.000000133524 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.567047098409148E-01 IErMin= 7 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 9.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.860D-02-0.240D-01 0.570D-01 0.631D-02-0.683D+00 Coeff-Com: 0.164D+01 Coeff: -0.197D-02 0.860D-02-0.240D-01 0.570D-01 0.631D-02-0.683D+00 Coeff: 0.164D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=9.01D-05 DE=-1.34D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.567046763464987E-01 Delta-E= -0.000000033494 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.567046763464987E-01 IErMin= 8 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.177D-02 0.531D-02-0.170D-01 0.524D-01-0.122D-01 Coeff-Com: -0.458D+00 0.143D+01 Coeff: 0.399D-03-0.177D-02 0.531D-02-0.170D-01 0.524D-01-0.122D-01 Coeff: -0.458D+00 0.143D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.52D-05 DE=-3.35D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.567046718638267E-01 Delta-E= -0.000000004483 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.567046718638267E-01 IErMin= 9 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-04-0.188D-03 0.460D-03-0.120D-02 0.351D-03 0.182D-01 Coeff-Com: -0.255D-01-0.288D+00 0.130D+01 Coeff: 0.449D-04-0.188D-03 0.460D-03-0.120D-02 0.351D-03 0.182D-01 Coeff: -0.255D-01-0.288D+00 0.130D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.04D-05 DE=-4.48D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.567046714157868E-01 Delta-E= -0.000000000448 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.567046714157868E-01 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.996D-04-0.242D-03 0.407D-03-0.477D-03-0.132D-02 Coeff-Com: 0.108D-01 0.112D-01-0.331D+00 0.131D+01 Coeff: -0.241D-04 0.996D-04-0.242D-03 0.407D-03-0.477D-03-0.132D-02 Coeff: 0.108D-01 0.112D-01-0.331D+00 0.131D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.41D-06 DE=-4.48D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.567046713646278E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.567046713646278E-01 IErMin=11 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 5.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-05-0.381D-04 0.921D-04-0.137D-03-0.816D-04 0.136D-02 Coeff-Com: -0.356D-02 0.922D-03 0.638D-01-0.551D+00 0.149D+01 Coeff: 0.941D-05-0.381D-04 0.921D-04-0.137D-03-0.816D-04 0.136D-02 Coeff: -0.356D-02 0.922D-03 0.638D-01-0.551D+00 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.55D-06 DE=-5.12D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.567046713542823E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.567046713542823E-01 IErMin=12 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 9.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.161D-04-0.424D-04 0.896D-04-0.157D-03-0.800D-04 Coeff-Com: 0.906D-03-0.232D-02-0.106D-01 0.147D+00-0.757D+00 0.162D+01 Coeff: -0.385D-05 0.161D-04-0.424D-04 0.896D-04-0.157D-03-0.800D-04 Coeff: 0.906D-03-0.232D-02-0.106D-01 0.147D+00-0.757D+00 0.162D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=8.21D-07 DE=-1.03D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.567046713505306E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.567046713505306E-01 IErMin=13 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D-01 BMatC= 1.24D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.465D-05 0.123D-04-0.294D-04 0.695D-04-0.771D-04 Coeff-Com: -0.120D-03 0.744D-03 0.277D-03-0.131D-01 0.108D+00-0.466D+00 Coeff-Com: 0.137D+01 Coeff: 0.111D-05-0.465D-05 0.123D-04-0.294D-04 0.695D-04-0.771D-04 Coeff: -0.120D-03 0.744D-03 0.277D-03-0.131D-01 0.108D+00-0.466D+00 Coeff: 0.137D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=2.12D-07 DE=-3.75D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.11D-09 MaxDP=2.12D-07 DE=-3.75D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.567046713505E-01 A.U. after 14 cycles Convg = 0.8107D-08 -V/T = 1.0004 KE=-1.442388212119D+02 PE=-1.132252315391D+03 EE= 6.083897510085D+02 Leave Link 502 at Tue Nov 10 14:32:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:32:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:32:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:32:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.75516096D-02 4.11297299D-03-4.06278053D-02 Cartesian Forces: Max 0.069907629 RMS 0.022271421 Leave Link 716 at Tue Nov 10 14:32:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:32:14 2009, MaxMem= 104857600 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 203.4289763050 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 Tue Nov 10 14:32:15 2009, MaxMem= 104857600 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 6.026D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:32:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:32:15 2009, MaxMem= 104857600 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= -231.073437713562 Leave Link 401 at Tue Nov 10 14:32:16 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:32:17 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000323 CU -0.001028 UV -0.000332 TOTAL -230.759899 ITN= 1 MaxIt= 64 E= -230.7582160032 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7601923764 DE=-1.98D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7605651459 DE=-3.73D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7606260114 DE=-6.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7606391752 DE=-1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7606434744 DE=-4.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7606444906 DE=-1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7606448387 DE=-3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7606449845 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7606450533 DE=-6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7606450889 DE=-3.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7606451086 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7606451200 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7606451267 DE=-6.74D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7606451308 ( 1) 0.9372785 ( 3)-0.1563841 ( 31)-0.1489966 ( 17) 0.1389703 ( 13)-0.1175717 ( 36)-0.1124145 ( 64)-0.1111227 ( 60)-0.0416240 ( 29)-0.0412143 ( 101)-0.0396763 ( 67) 0.0343294 ( 42) 0.0341492 ( 69)-0.0335269 ( 40)-0.0330667 ( 14)-0.0330398 ( 11)-0.0326990 ( 78) 0.0315123 ( 105) 0.0267419 ( 142) 0.0260949 ( 135) 0.0146180 ( 171) 0.0143013 ( 57) 0.0138094 ( 53)-0.0134311 ( 160) 0.0125725 ( 50) 0.0112500 ( 51)-0.0110421 ( 91)-0.0109568 ( 84) 0.0108485 ( 145)-0.0105570 ( 116)-0.0102234 ( 163)-0.0099086 ( 98) 0.0093898 ( 133) 0.0088597 ( 131)-0.0076196 ( 110) 0.0076154 ( 55) 0.0073190 ( 146) 0.0071739 ( 122) 0.0070589 ( 46)-0.0070315 ( 126)-0.0063054 ( 93) 0.0062811 ( 80)-0.0061240 ( 121) 0.0058672 ( 82)-0.0057561 ( 86)-0.0056855 ( 175)-0.0049642 ( 26) 0.0045107 ( 45) 0.0043307 ( 128)-0.0042428 ( 28) 0.0039587 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195843D+01 2 -0.519978D-06 0.189734D+01 3 0.279371D-07 -0.696136D-07 0.189235D+01 4 -0.469698D-06 -0.169538D-05 0.513870D-07 0.108840D+00 5 0.166493D-06 -0.936434D-08 -0.121888D-05 -0.747371D-07 0.103984D+00 6 0.134554D-06 -0.110232D-06 0.271360D-06 0.843943D-08 -0.590397D-06 6 6 0.390536D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:32:56 2009, MaxMem= 104857600 cpu: 39.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:32:57 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435422 TIMES. Leave Link 702 at Tue Nov 10 14:33:01 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877422 KCalc= 0 KAssym= 607437 1 0 177572 412194 46276 765 2 0 72716 266807 46793 1020 3 0 3080 18601 4881 135 4 0 99258 175699 30113 780 5 0 24150 59339 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:33:12 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.89171165D-02 3.06956918D-02-4.42860611D-02 Cartesian Forces: Max 0.024260634 RMS 0.005038438 Leave Link 716 at Tue Nov 10 14:33:12 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:12 2009, MaxMem= 104857600 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= 85.999831367 ECS= 2.322513284 EG= 0.203033068 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.525377719 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 119.8097995539 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 Tue Nov 10 14:33:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:33:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.522981179994986E-01 DIIS: error= 4.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.522981179994986E-01 IErMin= 1 ErrMin= 4.82D-03 ErrMax= 4.82D-03 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-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=1.79D-03 MaxDP=8.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.492263942599465E-01 Delta-E= -0.003071723740 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.492263942599465E-01 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: -0.522D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.33D-03 DE=-3.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.485840493777516E-01 Delta-E= -0.000642344882 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.485840493777516E-01 IErMin= 3 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.206D+00-0.703D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D+00-0.700D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=1.65D-03 DE=-6.42D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.485564975947028E-01 Delta-E= -0.000027551783 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.485564975947028E-01 IErMin= 4 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.394D+00-0.953D+00 0.167D+01 Coeff: -0.112D+00 0.394D+00-0.953D+00 0.167D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=3.38D-04 DE=-2.76D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.485552932547932E-01 Delta-E= -0.000001204340 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.485552932547932E-01 IErMin= 5 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01-0.104D+00 0.257D+00-0.517D+00 0.133D+01 Coeff: 0.298D-01-0.104D+00 0.257D+00-0.517D+00 0.133D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=3.70D-05 DE=-1.20D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.485552772348257E-01 Delta-E= -0.000000016020 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.485552772348257E-01 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.499D-01-0.123D+00 0.254D+00-0.762D+00 0.160D+01 Coeff: -0.142D-01 0.499D-01-0.123D+00 0.254D+00-0.762D+00 0.160D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.69D-05 DE=-1.60D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.485552755017409E-01 Delta-E= -0.000000001733 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.485552755017409E-01 IErMin= 7 ErrMin= 7.89D-07 ErrMax= 7.89D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-02-0.213D-01 0.526D-01-0.109D+00 0.338D+00-0.981D+00 Coeff-Com: 0.171D+01 Coeff: 0.606D-02-0.213D-01 0.526D-01-0.109D+00 0.338D+00-0.981D+00 Coeff: 0.171D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=9.01D-06 DE=-1.73D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.485552751765965E-01 Delta-E= -0.000000000325 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.485552751765965E-01 IErMin= 8 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.802D-02-0.198D-01 0.411D-01-0.131D+00 0.451D+00 Coeff-Com: -0.111D+01 0.176D+01 Coeff: -0.229D-02 0.802D-02-0.198D-01 0.411D-01-0.131D+00 0.451D+00 Coeff: -0.111D+01 0.176D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=3.59D-06 DE=-3.25D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.485552751210179E-01 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.485552751210179E-01 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.115D-02 0.285D-02-0.606D-02 0.219D-01-0.104D+00 Coeff-Com: 0.372D+00-0.109D+01 0.181D+01 Coeff: 0.329D-03-0.115D-02 0.285D-02-0.606D-02 0.219D-01-0.104D+00 Coeff: 0.372D+00-0.109D+01 0.181D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.80D-06 DE=-5.56D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.485552751125624E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.485552751125624E-01 IErMin=10 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 5.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.104D-03-0.261D-03 0.577D-03-0.269D-02 0.185D-01 Coeff-Com: -0.858D-01 0.322D+00-0.720D+00 0.147D+01 Coeff: -0.299D-04 0.104D-03-0.261D-03 0.577D-03-0.269D-02 0.185D-01 Coeff: -0.858D-01 0.322D+00-0.720D+00 0.147D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=3.13D-07 DE=-8.46D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.485552751121361E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.485552751121361E-01 IErMin=11 ErrMin= 4.29D-09 ErrMax= 4.29D-09 EMaxC= 1.00D-01 BMatC= 2.13D-15 BMatP= 3.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.360D-04 0.903D-04-0.196D-03 0.861D-03-0.520D-02 Coeff-Com: 0.224D-01-0.821D-01 0.200D+00-0.598D+00 0.146D+01 Coeff: 0.103D-04-0.360D-04 0.903D-04-0.196D-03 0.861D-03-0.520D-02 Coeff: 0.224D-01-0.821D-01 0.200D+00-0.598D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=5.98D-08 DE=-4.26D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.41D-09 MaxDP=5.98D-08 DE=-4.26D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.485552751121E-01 A.U. after 12 cycles Convg = 0.8410D-08 -V/T = 1.0010 KE=-4.958602043389D+01 PE=-1.691485904598D+02 EE= 9.897336661491D+01 Leave Link 502 at Tue Nov 10 14:33:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:33:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:33:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81245810D-02 1.84836930D-02-5.69347662D-02 Cartesian Forces: Max 0.038728005 RMS 0.007031528 Leave Link 716 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 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: 0.048555275112 ONIOM: gridpoint 2 method: high system: model energy: -230.760645130792 ONIOM: gridpoint 3 method: low system: real energy: 0.056704671351 ONIOM: extrapolated energy = -230.752495734553 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-4.67590741D-02 1.63249718D-02-2.79791002D-02 ONIOM: Dipole moment (Debye): X= -0.1188 Y= 0.0415 Z= -0.0711 Tot= 0.1446 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.67590741D-02 1.63249718D-02-2.79791002D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036696971 0.052985428 0.015096690 2 1 0.012249082 -0.021719421 -0.013920293 3 1 -0.026145431 -0.006361590 0.009273691 4 6 0.060145356 -0.023568981 0.002146377 5 1 -0.012699092 0.022208427 0.008100313 6 1 -0.018425023 -0.007972520 -0.018601609 7 6 -0.008286027 -0.008407397 0.053430409 8 1 0.006263112 -0.020694383 -0.018605031 9 1 -0.007763854 0.021908898 -0.014459607 10 6 -0.000441815 0.017172835 -0.069907629 11 1 -0.000910106 -0.024763909 0.002889090 12 1 -0.006467986 0.024867527 0.014134389 13 6 -0.013774491 -0.009618234 0.047769806 14 1 -0.001994553 0.024501670 -0.009141583 15 1 0.006276323 -0.018025795 -0.020165109 16 6 -0.028192986 -0.033901164 -0.018000678 17 1 0.023340596 0.005662150 -0.013043540 18 1 -0.007102970 0.019139364 0.018584361 19 6 0.058470360 0.026113385 0.023192815 20 1 -0.017135729 -0.009999094 0.009302771 21 1 0.004900659 -0.022348659 -0.021446966 22 6 -0.025425800 0.053014751 0.001933703 23 1 -0.001912903 -0.030636514 0.006738110 24 1 0.025932016 -0.000689316 -0.010601815 25 6 -0.043698387 -0.011238943 -0.036947649 26 1 0.008520615 -0.014638521 0.023803264 27 1 0.022041945 0.018923398 -0.004287495 28 6 -0.000654277 -0.065646569 -0.021713133 29 1 -0.002181451 0.003814136 0.028038273 30 1 0.000829621 0.031304238 -0.011868481 31 6 0.027075488 0.019758567 0.034623754 32 6 -0.019445366 -0.000533687 -0.000930099 33 6 -0.007767784 0.002461642 0.004555974 34 6 0.000629535 0.012782295 0.004395908 35 1 0.002511568 -0.002364835 -0.000540407 36 6 -0.013913231 -0.001490887 0.016211892 37 1 0.001819772 0.004623089 -0.001948169 38 6 -0.033052756 -0.027919717 -0.018246265 39 1 0.001184604 -0.002603829 -0.002174394 40 1 -0.001495607 0.003902164 0.002328360 ------------------------------------------------------------------- Cartesian Forces: Max 0.069907629 RMS 0.022276551 Leave Link 716 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041254720 RMS 0.012752309 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12752D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.74D-02 DEPred=-1.35D-01 R= 6.46D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9886D-01 Trust test= 6.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20723085 RMS(Int)= 0.00692244 Iteration 2 RMS(Cart)= 0.01240107 RMS(Int)= 0.00353609 Iteration 3 RMS(Cart)= 0.00017710 RMS(Int)= 0.00353582 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00353582 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00353582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.02842 0.02980 0.00000 0.02980 2.06670 R2 2.03719 0.02812 0.03036 0.00000 0.03036 2.06754 R3 2.96080 -0.00525 0.03703 0.00000 0.04111 3.00191 R4 2.88377 -0.01985 -0.00153 0.00000 -0.00413 2.87964 R5 2.03524 0.02558 0.02647 0.00000 0.02647 2.06171 R6 2.03680 0.02733 0.02959 0.00000 0.02959 2.06639 R7 2.99284 -0.00678 0.07683 0.00000 0.07954 3.07238 R8 2.03714 0.02839 0.03027 0.00000 0.03027 2.06741 R9 2.03674 0.02733 0.02947 0.00000 0.02947 2.06622 R10 2.92316 -0.02230 -0.02114 0.00000 -0.01798 2.90518 R11 2.02999 0.02219 0.01597 0.00000 0.01597 2.04596 R12 2.03409 0.02877 0.02417 0.00000 0.02417 2.05826 R13 2.94784 -0.00948 -0.01138 0.00000 -0.00847 2.93937 R14 2.03621 0.02611 0.02841 0.00000 0.02841 2.06462 R15 2.03746 0.02773 0.03091 0.00000 0.03091 2.06837 R16 2.95200 0.01174 0.04915 0.00000 0.05076 3.00277 R17 2.03679 0.02718 0.02956 0.00000 0.02956 2.06635 R18 2.03616 0.02758 0.02830 0.00000 0.02830 2.06446 R19 2.89064 0.01135 0.04619 0.00000 0.04085 2.93149 R20 2.02492 0.02046 0.00584 0.00000 0.00584 2.03076 R21 2.03888 0.03118 0.03375 0.00000 0.03375 2.07263 R22 2.93178 -0.00939 0.03581 0.00000 0.03553 2.96731 R23 2.03690 0.03044 0.02978 0.00000 0.02978 2.06667 R24 2.03703 0.02800 0.03004 0.00000 0.03004 2.06706 R25 2.94648 -0.00816 0.03617 0.00000 0.03916 2.98564 R26 2.03757 0.02890 0.03113 0.00000 0.03113 2.06871 R27 2.03747 0.02886 0.03093 0.00000 0.03093 2.06840 R28 2.91435 0.00286 0.03279 0.00000 0.03357 2.94791 R29 2.03725 0.02833 0.03048 0.00000 0.03048 2.06773 R30 2.03878 0.03284 0.03355 0.00000 0.03355 2.07232 R31 2.86492 -0.01465 -0.00218 0.00000 -0.00668 2.85824 R32 2.65767 0.00456 0.02092 0.00000 0.01756 2.67523 R33 2.62562 0.01296 0.00203 0.00000 0.00359 2.62921 R34 2.67365 -0.00373 -0.00550 0.00000 -0.00696 2.66669 R35 2.02328 0.00296 0.00255 0.00000 0.00255 2.02583 R36 2.59673 0.01624 0.02134 0.00000 0.01944 2.61617 R37 2.02428 0.00379 0.00455 0.00000 0.00455 2.02883 R38 2.66955 -0.00856 -0.01134 0.00000 -0.00936 2.66019 R39 2.02350 0.00293 0.00299 0.00000 0.00299 2.02650 R40 2.63010 0.02005 0.04059 0.00000 0.03722 2.66732 R41 2.02323 0.00283 0.00245 0.00000 0.00245 2.02569 A1 1.90837 0.00398 0.01031 0.00000 0.01151 1.91988 A2 1.88365 -0.01868 -0.08633 0.00000 -0.08539 1.79825 A3 1.93497 0.00123 0.01210 0.00000 0.00885 1.94382 A4 1.94292 0.00484 0.03824 0.00000 0.03451 1.97744 A5 1.88907 -0.01471 -0.06573 0.00000 -0.06780 1.82127 A6 1.90530 0.02365 0.09250 0.00000 0.10059 2.00588 A7 1.88205 -0.00713 -0.02809 0.00000 -0.02954 1.85251 A8 1.90730 -0.00017 -0.01174 0.00000 -0.01663 1.89067 A9 1.97171 0.01752 0.08029 0.00000 0.08963 2.06134 A10 1.91574 0.00121 0.00413 0.00000 0.00493 1.92067 A11 1.91615 0.00296 0.01975 0.00000 0.01231 1.92846 A12 1.87075 -0.01446 -0.06449 0.00000 -0.06239 1.80836 A13 1.89434 0.00037 -0.01228 0.00000 -0.01373 1.88060 A14 1.89173 -0.00722 -0.03300 0.00000 -0.03228 1.85945 A15 1.97198 0.00799 0.07900 0.00000 0.08066 2.05264 A16 1.91821 0.00096 0.00881 0.00000 0.00803 1.92624 A17 1.87617 -0.00773 -0.03740 0.00000 -0.03340 1.84278 A18 1.91116 0.00560 -0.00535 0.00000 -0.00985 1.90131 A19 1.85374 -0.02262 -0.05756 0.00000 -0.05502 1.79872 A20 1.90793 -0.00556 -0.03594 0.00000 -0.03635 1.87159 A21 2.01650 0.04125 0.16781 0.00000 0.17218 2.18868 A22 1.93406 0.00959 0.04029 0.00000 0.03600 1.97006 A23 1.87803 -0.00335 -0.04046 0.00000 -0.04150 1.83653 A24 1.87376 -0.01877 -0.07291 0.00000 -0.07200 1.80176 A25 1.92472 -0.01387 -0.02148 0.00000 -0.01812 1.90659 A26 1.91887 0.00812 0.04324 0.00000 0.04014 1.95900 A27 1.87028 0.01036 -0.03886 0.00000 -0.03891 1.83137 A28 1.90532 0.00200 -0.00479 0.00000 -0.00477 1.90056 A29 1.94908 -0.00063 0.01664 0.00000 0.01240 1.96148 A30 1.89513 -0.00560 0.00643 0.00000 0.00999 1.90512 A31 1.94388 -0.00313 0.00409 0.00000 0.00620 1.95008 A32 1.92786 -0.01734 -0.04385 0.00000 -0.04353 1.88433 A33 1.81946 0.03154 0.06296 0.00000 0.05873 1.87819 A34 1.89655 0.00611 0.00857 0.00000 0.00764 1.90419 A35 1.93515 -0.01985 -0.05176 0.00000 -0.04735 1.88780 A36 1.94076 0.00279 0.02036 0.00000 0.01931 1.96007 A37 1.85465 0.00410 0.01274 0.00000 0.00709 1.86174 A38 1.85863 -0.01299 -0.04698 0.00000 -0.04784 1.81079 A39 2.10334 0.02793 0.06720 0.00000 0.07914 2.18248 A40 1.93376 0.00214 0.00223 0.00000 0.00330 1.93706 A41 1.85142 -0.01863 -0.03206 0.00000 -0.03665 1.81477 A42 1.86085 -0.00299 -0.00437 0.00000 -0.00691 1.85394 A43 1.81481 -0.00138 0.00968 0.00000 0.00366 1.81848 A44 1.92039 -0.00702 -0.05807 0.00000 -0.05628 1.86411 A45 2.06137 0.01589 0.09229 0.00000 0.10010 2.16148 A46 1.92828 0.00003 0.00242 0.00000 0.00258 1.93086 A47 1.86121 -0.00896 -0.04886 0.00000 -0.04981 1.81140 A48 1.87502 0.00076 0.00037 0.00000 -0.00322 1.87180 A49 1.83625 -0.00113 0.00616 0.00000 0.00120 1.83746 A50 1.93427 -0.01264 -0.06141 0.00000 -0.05745 1.87682 A51 1.99903 0.02325 0.09791 0.00000 0.10084 2.09987 A52 1.92409 0.00213 0.00761 0.00000 0.00701 1.93110 A53 1.93343 -0.00936 -0.05713 0.00000 -0.05391 1.87952 A54 1.83817 -0.00269 0.00393 0.00000 -0.00030 1.83787 A55 1.91196 0.00263 0.02311 0.00000 0.02233 1.93429 A56 1.86139 -0.01896 -0.05535 0.00000 -0.05363 1.80776 A57 1.99414 0.02847 0.06135 0.00000 0.06023 2.05436 A58 1.92044 0.00222 0.00148 0.00000 0.00155 1.92199 A59 1.94424 -0.01458 -0.05294 0.00000 -0.04824 1.89601 A60 1.82744 -0.00073 0.01991 0.00000 0.01573 1.84317 A61 2.22080 0.00657 0.01897 0.00000 0.02108 2.24188 A62 1.95714 0.00537 -0.00224 0.00000 -0.00727 1.94987 A63 2.10319 -0.01238 -0.01774 0.00000 -0.01529 2.08790 A64 2.05999 0.01076 0.01861 0.00000 0.01360 2.07360 A65 2.11393 -0.00430 -0.00507 0.00000 -0.00268 2.11125 A66 2.10861 -0.00667 -0.01418 0.00000 -0.01209 2.09652 A67 2.09265 -0.00172 -0.01166 0.00000 -0.01203 2.08062 A68 2.09464 0.00067 0.00415 0.00000 0.00359 2.09823 A69 2.09478 0.00053 0.00581 0.00000 0.00485 2.09963 A70 2.07577 0.00669 -0.00034 0.00000 -0.00059 2.07517 A71 2.10308 -0.00390 -0.00059 0.00000 -0.00172 2.10136 A72 2.10349 -0.00328 -0.00055 0.00000 -0.00146 2.10203 A73 2.09150 0.00273 0.01085 0.00000 0.00631 2.09781 A74 2.08911 -0.00513 -0.01830 0.00000 -0.01632 2.07279 A75 2.10219 0.00228 0.00698 0.00000 0.00907 2.11126 A76 2.15282 -0.01254 -0.03815 0.00000 -0.04282 2.11000 A77 2.03600 0.02287 0.05891 0.00000 0.06200 2.09800 A78 2.09421 -0.01037 -0.02084 0.00000 -0.01930 2.07490 D1 -3.12125 0.00068 -0.00092 0.00000 -0.00227 -3.12351 D2 1.08036 0.00347 0.01753 0.00000 0.01721 1.09757 D3 -1.00054 0.01062 0.05494 0.00000 0.05160 -0.94894 D4 1.06763 0.00480 0.01789 0.00000 0.01840 1.08603 D5 -1.01395 0.00759 0.03634 0.00000 0.03787 -0.97608 D6 -3.09485 0.01474 0.07375 0.00000 0.07226 -3.02259 D7 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1.03798 D26 -1.05362 0.00432 0.01016 0.00000 0.00898 -1.04465 D27 3.11443 0.00437 0.01524 0.00000 0.01287 3.12730 D28 -1.05569 -0.00025 -0.00373 0.00000 -0.00423 -1.05991 D29 3.13999 0.00419 0.00191 0.00000 0.00066 3.14065 D30 1.02486 0.00423 0.00699 0.00000 0.00455 1.02941 D31 -3.13897 -0.00003 0.01092 0.00000 0.01029 -3.12868 D32 1.05671 0.00441 0.01655 0.00000 0.01517 1.07188 D33 -1.05842 0.00446 0.02163 0.00000 0.01906 -1.03936 D34 1.18836 0.00742 0.01931 0.00000 0.01500 1.20336 D35 -0.91345 0.00858 0.01100 0.00000 0.00701 -0.90644 D36 -2.96995 0.00493 0.00169 0.00000 -0.00331 -2.97327 D37 -3.02770 0.00187 0.02227 0.00000 0.02016 -3.00754 D38 1.15367 0.00303 0.01397 0.00000 0.01218 1.16585 D39 -0.90283 -0.00063 0.00465 0.00000 0.00185 -0.90098 D40 -0.94510 0.00125 0.00619 0.00000 0.00659 -0.93851 D41 -3.04691 0.00241 -0.00212 0.00000 -0.00139 -3.04830 D42 1.17977 -0.00125 -0.01143 0.00000 -0.01172 1.16805 D43 3.04942 0.01606 0.05218 0.00000 0.04927 3.09868 D44 -1.12451 0.00992 0.03572 0.00000 0.03392 -1.09059 D45 0.96170 0.02255 0.07445 0.00000 0.06712 1.02882 D46 -1.12426 0.00532 0.01033 0.00000 0.00966 -1.11460 D47 0.98500 -0.00082 -0.00612 0.00000 -0.00569 0.97931 D48 3.07121 0.01181 0.03261 0.00000 0.02751 3.09872 D49 0.97749 0.00373 0.01884 0.00000 0.01831 0.99580 D50 3.08674 -0.00241 0.00239 0.00000 0.00296 3.08971 D51 -1.11023 0.01022 0.04111 0.00000 0.03617 -1.07406 D52 -1.05372 0.00718 0.03674 0.00000 0.03717 -1.01655 D53 1.00873 0.00530 0.02254 0.00000 0.02143 1.03016 D54 3.12719 0.00965 0.02414 0.00000 0.02409 -3.13190 D55 3.13586 0.00257 0.02048 0.00000 0.02132 -3.12600 D56 -1.08487 0.00070 0.00628 0.00000 0.00558 -1.07929 D57 1.03359 0.00505 0.00788 0.00000 0.00825 1.04183 D58 1.02374 0.00646 0.03092 0.00000 0.03113 1.05487 D59 3.08619 0.00458 0.01672 0.00000 0.01539 3.10158 D60 -1.07854 0.00894 0.01832 0.00000 0.01806 -1.06048 D61 3.03598 0.00855 0.05393 0.00000 0.05013 3.08611 D62 -1.18191 0.00447 0.03390 0.00000 0.02914 -1.15277 D63 0.97869 0.01195 0.05760 0.00000 0.05243 1.03112 D64 0.93212 -0.00011 0.01839 0.00000 0.01788 0.95000 D65 2.99741 -0.00419 -0.00164 0.00000 -0.00311 2.99430 D66 -1.12518 0.00329 0.02206 0.00000 0.02018 -1.10499 D67 -1.12982 0.00806 0.03405 0.00000 0.03464 -1.09519 D68 0.93547 0.00398 0.01402 0.00000 0.01364 0.94911 D69 3.09607 0.01145 0.03773 0.00000 0.03694 3.13301 D70 2.67376 0.00119 0.04167 0.00000 0.03450 2.70826 D71 -1.52995 -0.00355 0.02173 0.00000 0.01465 -1.51530 D72 0.54647 -0.00032 0.05075 0.00000 0.03878 0.58525 D73 0.64122 0.00011 0.00948 0.00000 0.00871 0.64993 D74 2.72070 -0.00463 -0.01046 0.00000 -0.01114 2.70956 D75 -1.48607 -0.00140 0.01856 0.00000 0.01300 -1.47307 D76 -1.42638 0.00433 0.03233 0.00000 0.03199 -1.39439 D77 0.65309 -0.00041 0.01239 0.00000 0.01214 0.66524 D78 2.72951 0.00283 0.04141 0.00000 0.03628 2.76579 D79 2.71451 0.00922 0.04707 0.00000 0.04126 2.75577 D80 -1.49082 0.00243 0.02980 0.00000 0.02409 -1.46674 D81 0.51932 0.00486 0.05317 0.00000 0.03969 0.55901 D82 0.64118 0.00161 0.01251 0.00000 0.01227 0.65345 D83 2.71903 -0.00518 -0.00476 0.00000 -0.00491 2.71412 D84 -1.55401 -0.00275 0.01862 0.00000 0.01069 -1.54332 D85 -1.43898 0.00558 0.03165 0.00000 0.03130 -1.40768 D86 0.63887 -0.00121 0.01438 0.00000 0.01413 0.65300 D87 2.64902 0.00122 0.03775 0.00000 0.02973 2.67875 D88 0.48429 0.01570 0.06342 0.00000 0.05948 0.54377 D89 -2.58805 0.02369 0.08240 0.00000 0.08199 -2.50606 D90 -1.69387 0.00162 0.02644 0.00000 0.02225 -1.67162 D91 1.51698 0.00961 0.04542 0.00000 0.04476 1.56174 D92 2.51420 0.00693 0.04012 0.00000 0.03600 2.55020 D93 -0.55813 0.01492 0.05910 0.00000 0.05851 -0.49963 D94 -2.81293 0.01480 0.05904 0.00000 0.06698 -2.74595 D95 0.29016 0.00836 0.03704 0.00000 0.04086 0.33103 D96 0.25419 0.00691 0.03925 0.00000 0.04335 0.29755 D97 -2.92590 0.00047 0.01726 0.00000 0.01724 -2.90866 D98 2.81899 -0.01693 -0.07612 0.00000 -0.08068 2.73831 D99 -0.27190 -0.00509 -0.02471 0.00000 -0.02761 -0.29951 D100 -0.25862 -0.01033 -0.05997 0.00000 -0.06201 -0.32063 D101 2.93368 0.00150 -0.00856 0.00000 -0.00894 2.92474 D102 -0.01736 0.00568 0.02793 0.00000 0.02693 0.00956 D103 3.08015 -0.00697 -0.02886 0.00000 -0.03170 3.04846 D104 -3.12058 0.01205 0.04971 0.00000 0.05261 -3.06797 D105 -0.02306 -0.00060 -0.00708 0.00000 -0.00602 -0.02908 D106 0.01800 0.00437 0.01889 0.00000 0.01741 0.03541 D107 -3.09382 0.00909 0.04081 0.00000 0.04248 -3.05134 D108 3.10889 -0.00746 -0.03255 0.00000 -0.03574 3.07315 D109 -0.00294 -0.00274 -0.01063 0.00000 -0.01066 -0.01360 D110 2.90501 -0.01601 -0.07382 0.00000 -0.07754 2.82747 D111 -0.21713 -0.01341 -0.06971 0.00000 -0.07155 -0.28868 D112 -0.19249 -0.00335 -0.01701 0.00000 -0.01888 -0.21138 D113 2.96855 -0.00074 -0.01291 0.00000 -0.01290 2.95565 D114 -2.90401 0.01081 0.05250 0.00000 0.05814 -2.84587 D115 0.21940 0.00802 0.04780 0.00000 0.05107 0.27047 D116 0.20759 0.00592 0.03013 0.00000 0.03207 0.23966 D117 -2.95219 0.00313 0.02543 0.00000 0.02500 -2.92719 Item Value Threshold Converged? Maximum Force 0.041255 0.000450 NO RMS Force 0.012752 0.000300 NO Maximum Displacement 0.788540 0.001800 NO RMS Displacement 0.211008 0.001200 NO Predicted change in Energy=-9.422456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126088 1.104030 1.527772 2 1 0 0.292839 0.285204 0.936081 3 1 0 -1.068189 0.790012 1.986997 4 6 0 -0.304796 2.264338 0.457627 5 1 0 -0.706125 3.120190 1.002375 6 1 0 -1.022899 1.929450 -0.295962 7 6 0 0.992036 2.704580 -0.418586 8 1 0 1.292265 1.844944 -1.025039 9 1 0 0.668861 3.528721 -1.060352 10 6 0 2.255752 3.132837 0.345011 11 1 0 2.496708 2.254986 0.931107 12 1 0 1.986393 3.991115 0.959121 13 6 0 3.598430 3.569388 -0.307719 14 1 0 3.460141 4.531481 -0.806641 15 1 0 3.960165 2.839692 -1.038952 16 6 0 4.630533 3.655500 0.897377 17 1 0 5.634979 3.915733 0.552363 18 1 0 4.278920 4.425712 1.587752 19 6 0 4.694989 2.254893 1.561163 20 1 0 3.695547 2.016783 1.876207 21 1 0 5.017823 1.595018 0.746734 22 6 0 5.582254 1.885525 2.802916 23 1 0 5.323849 0.844637 3.016967 24 1 0 6.624806 1.965579 2.481717 25 6 0 5.469098 2.598210 4.208427 26 1 0 5.844332 1.868392 4.932968 27 1 0 6.113449 3.482623 4.182526 28 6 0 4.088143 3.109884 4.722871 29 1 0 4.091791 3.210331 5.812439 30 1 0 3.987790 4.095866 4.253444 31 6 0 2.854550 2.336623 4.312975 32 6 0 2.730511 0.950658 4.052506 33 6 0 1.770997 3.179031 4.084879 34 6 0 1.666265 0.503897 3.240632 35 1 0 3.461713 0.254182 4.412365 36 6 0 0.740415 2.747896 3.267175 37 1 0 1.780327 4.185010 4.459792 38 6 0 0.772109 1.452056 2.708535 39 1 0 1.596469 -0.527844 2.956678 40 1 0 -0.049406 3.432225 3.028540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093651 0.000000 3 H 1.094097 1.792108 0.000000 4 C 1.588541 2.122040 2.257294 0.000000 5 H 2.162727 3.006570 2.555445 1.091008 0.000000 6 H 2.193534 2.439802 2.551914 1.093488 1.789940 7 C 2.756859 2.859611 3.700935 1.625833 2.252912 8 H 3.012893 2.697709 3.969506 2.219187 3.119330 9 H 3.634482 3.827210 4.450191 2.202483 2.512434 10 C 3.344868 3.508761 4.385605 2.706174 3.033975 11 H 2.925708 2.955860 3.996191 2.841250 3.318403 12 H 3.622319 4.074608 4.542472 2.912525 2.830201 13 C 4.828980 4.822845 5.896438 4.186178 4.521871 14 H 5.482512 5.576715 6.504519 4.573080 4.756265 15 H 5.128163 4.886251 6.216261 4.556389 5.100976 16 C 5.434413 5.493267 6.470991 5.146474 5.364467 17 H 6.484365 6.470429 7.533974 6.165794 6.406638 18 H 5.517360 5.784231 6.478371 5.192223 5.186302 19 C 4.956651 4.863058 5.961664 5.120131 5.498456 20 H 3.944543 3.932000 4.920409 4.251635 4.621234 21 H 5.225983 4.906826 6.263052 5.372322 5.929172 22 C 5.901008 5.833011 6.789276 6.348326 6.656580 23 H 5.655687 5.473035 6.474718 6.344085 6.752578 24 H 6.872179 6.731008 7.798005 7.225344 7.567307 25 C 6.381582 6.546137 7.137258 6.893317 6.977436 26 H 6.915599 7.021443 7.591086 7.615591 7.741127 27 H 7.185906 7.392050 7.977871 7.520171 7.533347 28 C 5.656133 6.059944 6.281287 6.181033 6.068542 29 H 6.370665 6.838660 6.864208 6.992775 6.794472 30 H 5.770993 6.259290 6.452006 6.015732 5.792602 31 C 4.261554 4.708938 4.815606 4.985018 4.924679 32 C 3.815489 4.012129 4.326922 4.884875 5.081401 33 C 3.800441 4.524833 4.262569 4.278147 3.954924 34 C 2.550799 2.691669 3.021705 3.837884 4.181270 35 H 4.681392 4.703964 5.166192 5.819559 6.100238 36 C 2.545318 3.420406 2.956893 3.036422 2.713006 37 H 4.660858 5.462385 5.074916 4.904493 4.389763 38 C 1.523838 2.175508 2.084614 2.624141 2.806926 39 H 2.769835 2.538368 3.126888 4.201946 4.735968 40 H 2.771042 3.794635 3.017287 2.835274 2.152671 6 7 8 9 10 6 H 0.000000 7 C 2.162365 0.000000 8 H 2.428719 1.094028 0.000000 9 H 2.450308 1.093396 1.795824 0.000000 10 C 3.550850 1.537356 2.112821 2.156384 0.000000 11 H 3.741564 2.070711 2.333522 2.988200 1.082677 12 H 3.857658 2.131196 3.004123 2.455193 1.089186 13 C 4.903694 2.748359 2.967601 3.024977 1.555447 14 H 5.208551 3.095109 3.459027 2.976767 2.175560 15 H 5.119717 3.035277 2.847352 3.362723 2.215019 16 C 6.030307 3.984303 4.256505 4.420818 2.493566 17 H 6.999451 4.895565 5.063155 5.235739 3.474924 18 H 6.155403 4.217973 4.733619 4.566134 2.703543 19 C 6.020720 4.222972 4.293604 4.970382 2.863510 20 H 5.195158 3.612217 3.771276 4.479974 2.379737 21 H 6.139167 4.335442 4.132968 5.090996 3.186739 22 C 7.296096 5.667366 5.749687 6.462691 4.320035 23 H 7.241099 5.833268 5.795869 6.745202 4.667807 24 H 8.136596 6.378557 6.383408 7.103729 5.001664 25 C 7.929866 6.439305 6.738139 7.188057 5.053454 26 H 8.631586 7.272078 7.497981 8.090864 5.960376 27 H 8.567185 6.928525 7.283169 7.558667 5.452587 28 C 7.259810 6.015374 6.515787 6.731462 4.745929 29 H 8.069279 6.977818 7.513504 7.684601 5.768000 30 H 7.106156 5.721721 6.339945 6.290738 4.382150 31 C 6.036779 5.098237 5.583626 5.922076 4.091120 32 C 5.827116 5.107759 5.352547 6.085896 4.328143 33 C 5.344068 4.594897 5.302851 5.273556 3.771437 34 C 4.665972 4.322900 4.487118 5.351901 3.955179 35 H 6.714656 5.953305 6.066497 6.962274 5.126828 36 C 4.058950 3.694594 4.420742 4.397989 3.314132 37 H 5.963457 5.158648 5.983100 5.669045 4.273701 38 C 3.532274 3.375807 3.790053 4.304383 3.257679 39 H 4.845518 4.712357 4.645077 5.783832 4.544892 40 H 3.776020 3.673792 4.555331 4.152621 3.550312 11 12 13 14 15 11 H 0.000000 12 H 1.809793 0.000000 13 C 2.115687 2.093179 0.000000 14 H 3.021655 2.362593 1.092551 0.000000 15 H 2.522839 3.035432 1.094537 1.779365 0.000000 16 C 2.552604 2.666070 1.588996 2.245181 2.205517 17 H 3.570752 3.671964 2.237684 2.637415 2.548558 18 H 2.884357 2.416554 2.188417 2.532726 3.084905 19 C 2.286790 3.273136 2.534376 3.509159 2.764517 20 H 1.545047 2.767714 2.681333 3.684670 3.040617 21 H 2.612579 3.869878 2.650413 3.669082 2.420027 22 C 3.627777 4.556677 4.055491 4.953115 4.278032 23 H 3.785844 5.027291 4.631941 5.629049 4.721266 24 H 4.419202 5.285449 4.417252 5.235672 4.501055 25 C 4.437762 4.962600 4.983789 5.737974 5.465361 26 H 5.231724 5.931366 5.949980 6.761621 6.336982 27 H 5.015938 5.261321 5.147344 5.747341 5.684525 28 C 4.200118 4.399969 5.075214 5.743763 5.769574 29 H 5.223445 5.347618 6.150501 6.779132 6.862671 30 H 4.080452 3.856051 4.607927 5.106137 5.439503 31 C 3.401728 3.839190 4.839822 5.603089 5.488041 32 C 3.391027 4.400809 5.159708 6.079964 5.568073 33 C 3.365530 3.236701 4.773552 5.348765 5.582226 34 C 3.014939 4.179529 5.071616 5.984968 5.388205 35 H 4.129601 5.297747 5.769616 6.747837 6.053939 36 C 2.963907 2.902614 4.650050 5.212875 5.377541 37 H 4.085317 3.512087 5.139421 5.538694 6.066115 38 C 2.603496 3.313873 4.644241 5.391182 5.112035 39 H 3.557740 4.956134 5.608159 6.575151 5.735192 40 H 3.502544 2.956236 4.945315 5.313558 5.742147 16 17 18 19 20 16 C 0.000000 17 H 1.093466 0.000000 18 H 1.092464 1.780732 0.000000 19 C 1.551279 2.158622 2.210493 0.000000 20 H 2.125488 3.019929 2.495290 1.074632 0.000000 21 H 2.101969 2.409229 3.044031 1.096791 1.789416 22 C 2.769416 3.031421 3.102879 1.570230 2.106106 23 H 3.588077 3.950026 3.994825 2.122180 2.307948 24 H 3.056647 2.916379 3.514913 2.157618 2.991626 25 C 3.575486 3.889754 3.409431 2.779410 2.987104 26 H 4.577451 4.839952 4.492313 3.583217 3.739396 27 H 3.608480 3.687086 3.314780 3.223491 3.648842 28 C 3.902088 4.520534 3.405403 3.331017 3.074491 29 H 4.964500 5.526972 4.400017 4.398871 4.132250 30 H 3.445320 4.055081 2.701753 3.337319 3.171632 31 C 4.069381 4.936252 3.717521 3.311551 2.597578 32 C 4.569583 5.429421 4.533055 3.430305 2.608485 33 C 4.308612 5.286942 3.752270 3.971512 3.151657 34 C 4.920399 5.883716 4.993858 3.880693 2.875494 35 H 5.028941 5.747143 5.103717 3.695019 3.097343 36 C 4.644643 5.717588 4.261050 4.334996 3.346958 37 H 4.592914 5.495348 3.814383 4.541218 3.878684 38 C 4.798218 5.862277 4.732495 4.165333 3.091630 39 H 5.562970 6.468051 5.797174 4.392257 3.471120 40 H 5.147188 6.219122 4.668757 5.103783 4.166056 21 22 23 24 25 21 H 0.000000 22 C 2.151944 0.000000 23 H 2.410535 1.093635 0.000000 24 H 2.393717 1.093843 1.798747 0.000000 25 C 3.632267 1.579932 2.125016 2.171960 0.000000 26 H 4.275793 2.146182 2.233839 2.574338 1.094713 27 H 4.070395 2.176284 2.990145 2.335736 1.094552 28 C 4.355317 2.723536 3.093287 3.573075 1.559968 29 H 5.397049 3.610238 3.863824 4.365694 2.201027 30 H 4.428569 3.087386 3.726180 3.825048 2.106958 31 C 4.236485 3.150260 3.162767 4.207851 2.629680 32 C 4.071255 3.250829 2.794456 4.320067 3.199781 33 C 4.918759 4.224011 4.383216 5.253766 3.745473 34 C 4.317755 4.175580 3.680224 5.224902 4.447956 35 H 4.201924 3.122227 2.400692 4.081842 3.092839 36 C 5.096859 4.939902 4.969192 5.987907 4.823775 37 H 5.565630 4.742100 5.079013 5.683980 4.023449 38 C 4.679229 4.830559 4.602437 5.879559 5.062119 39 H 4.593044 4.662025 3.972493 5.632666 5.131895 40 H 5.853100 5.844552 5.963859 6.855303 5.704525 26 27 28 29 30 26 H 0.000000 27 H 1.800369 0.000000 28 C 2.160936 2.129031 0.000000 29 H 2.376061 2.611103 1.094195 0.000000 30 H 2.978278 2.213486 1.096627 1.795955 0.000000 31 C 3.089082 3.456986 1.512514 2.131320 2.093493 32 C 3.363529 4.227531 2.637198 3.171210 3.393149 33 C 4.362234 4.354147 2.404367 2.893360 2.404823 34 C 4.709787 5.434834 3.854049 4.452208 4.395169 35 H 2.924649 4.184180 2.940045 3.331069 3.880792 36 C 5.440438 5.499744 3.668428 4.233667 3.651739 37 H 4.701781 4.398428 2.559515 2.850003 2.218878 38 C 5.554177 5.901336 4.219244 4.872991 4.440392 39 H 5.262319 6.163575 4.749836 5.325031 5.364579 40 H 6.388158 6.270168 4.482630 4.994882 4.270804 31 32 33 34 35 31 C 0.000000 32 C 1.415673 0.000000 33 C 1.391319 2.426389 0.000000 34 C 2.433275 1.411153 2.807145 0.000000 35 H 2.171425 1.072023 3.394188 2.158460 0.000000 36 C 2.394246 2.794153 1.384419 2.427639 3.864652 37 H 2.142906 3.395551 1.073611 3.879427 4.275595 38 C 2.773671 2.427549 2.423746 1.407709 3.401750 39 H 3.409909 2.161679 3.878688 1.072376 2.491932 40 H 3.359030 3.864534 2.119865 3.400531 4.933851 36 37 38 39 40 36 C 0.000000 37 H 2.137534 0.000000 38 C 1.411483 3.398889 0.000000 39 H 3.399957 4.950166 2.158969 0.000000 40 H 1.071947 2.441945 2.167570 4.289081 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): 0.6774704 0.4672949 0.3332256 Leave Link 202 at Tue Nov 10 14:33:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:14 2009, MaxMem= 104857600 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= 552.352890300 ECS= 6.539068776 EG= 0.736743234 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.628702309 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 647.0685538178 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 Tue Nov 10 14:33:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:15 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.128704592418217 DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.128704592418217 IErMin= 1 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.99D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-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=2.95D-03 MaxDP=2.87D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.594371595296934E-01 Delta-E= -0.069267432889 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.594371595296934E-01 IErMin= 2 ErrMin= 5.41D-03 ErrMax= 5.41D-03 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=1.93D-02 DE=-6.93D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.454791721790571E-01 Delta-E= -0.013957987351 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.454791721790571E-01 IErMin= 3 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 8.66D-05 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: 0.152D+00-0.578D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.151D+00-0.573D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=4.56D-03 DE=-1.40D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.449818005612315E-01 Delta-E= -0.000497371618 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.449818005612315E-01 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 8.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.550D-01 0.217D+00-0.611D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.549D-01 0.217D+00-0.610D+00 0.145D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=6.78D-04 DE=-4.97D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.449708178987294E-01 Delta-E= -0.000010982663 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.449708178987294E-01 IErMin= 5 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01-0.724D-01 0.213D+00-0.649D+00 0.149D+01 Coeff: 0.181D-01-0.724D-01 0.213D+00-0.649D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.00D-04 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.449702009169641E-01 Delta-E= -0.000000616982 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.449702009169641E-01 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.187D-01-0.559D-01 0.185D+00-0.563D+00 0.142D+01 Coeff: -0.468D-02 0.187D-01-0.559D-01 0.185D+00-0.563D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.05D-05 DE=-6.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.449701713168906E-01 Delta-E= -0.000000029600 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.449701713168906E-01 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 3.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.264D-02 0.798D-02-0.284D-01 0.108D+00-0.465D+00 Coeff-Com: 0.138D+01 Coeff: 0.657D-03-0.264D-02 0.798D-02-0.284D-01 0.108D+00-0.465D+00 Coeff: 0.138D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=1.64D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.449701687158495E-01 Delta-E= -0.000000002601 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.449701687158495E-01 IErMin= 8 ErrMin= 8.73D-07 ErrMax= 8.73D-07 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04-0.200D-03 0.527D-03-0.709D-03-0.749D-02 0.108D+00 Coeff-Com: -0.676D+00 0.158D+01 Coeff: 0.510D-04-0.200D-03 0.527D-03-0.709D-03-0.749D-02 0.108D+00 Coeff: -0.676D+00 0.158D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=9.68D-06 DE=-2.60D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.449701681246779E-01 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.449701681246779E-01 IErMin= 9 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.534D-03-0.158D-02 0.510D-02-0.145D-01 0.285D-01 Coeff-Com: 0.659D-01-0.696D+00 0.161D+01 Coeff: -0.134D-03 0.534D-03-0.158D-02 0.510D-02-0.145D-01 0.285D-01 Coeff: 0.659D-01-0.696D+00 0.161D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.62D-06 DE=-5.91D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.449701679800683E-01 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.449701679800683E-01 IErMin=10 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-05-0.141D-04 0.447D-04-0.225D-03 0.114D-02-0.612D-02 Coeff-Com: 0.301D-01 0.699D-02-0.490D+00 0.146D+01 Coeff: 0.357D-05-0.141D-04 0.447D-04-0.225D-03 0.114D-02-0.612D-02 Coeff: 0.301D-01 0.699D-02-0.490D+00 0.146D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.53D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.449701679533518E-01 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.449701679533518E-01 IErMin=11 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05 0.866D-05-0.261D-04 0.830D-04-0.208D-03 0.640D-03 Coeff-Com: -0.522D-02 0.329D-01-0.428D-01-0.326D+00 0.134D+01 Coeff: -0.219D-05 0.866D-05-0.261D-04 0.830D-04-0.208D-03 0.640D-03 Coeff: -0.522D-02 0.329D-01-0.428D-01-0.326D+00 0.134D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=9.30D-07 DE=-2.67D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.449701679508507E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.449701679508507E-01 IErMin=12 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 4.20D-14 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-05-0.485D-05 0.133D-04-0.348D-04 0.735D-04-0.132D-03 Coeff-Com: -0.760D-03 0.190D-02 0.140D-01-0.158D-01-0.320D+00 0.132D+01 Coeff: 0.127D-05-0.485D-05 0.133D-04-0.348D-04 0.735D-04-0.132D-03 Coeff: -0.760D-03 0.190D-02 0.140D-01-0.158D-01-0.320D+00 0.132D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.72D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.449701679511918E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.37D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.449701679508507E-01 IErMin=13 ErrMin= 7.37D-09 ErrMax= 7.37D-09 EMaxC= 1.00D-01 BMatC= 6.28D-15 BMatP= 4.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-06-0.129D-05 0.386D-05-0.125D-04 0.357D-04-0.883D-04 Coeff-Com: 0.227D-03-0.335D-03-0.801D-03 0.525D-02 0.308D-01-0.455D+00 Coeff-Com: 0.142D+01 Coeff: 0.315D-06-0.129D-05 0.386D-05-0.125D-04 0.357D-04-0.883D-04 Coeff: 0.227D-03-0.335D-03-0.801D-03 0.525D-02 0.308D-01-0.455D+00 Coeff: 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=1.16D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.78D-09 MaxDP=1.16D-07 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.449701679512E-01 A.U. after 14 cycles Convg = 0.5782D-08 -V/T = 1.0003 KE=-1.435384534587D+02 PE=-1.091217166783D+03 EE= 5.877320365915D+02 Leave Link 502 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.47338370D-02 1.37497046D-02-1.11108237D-01 Cartesian Forces: Max 0.059209958 RMS 0.017694917 Leave Link 716 at Tue Nov 10 14:33:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:33:16 2009, MaxMem= 104857600 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 202.8665509755 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 Tue Nov 10 14:33:16 2009, MaxMem= 104857600 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 6.692D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:33:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:33:16 2009, MaxMem= 104857600 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= -231.065448046770 Leave Link 401 at Tue Nov 10 14:33:17 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:33:18 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001388 CU -0.004859 UV -0.001436 TOTAL -230.752722 ITN= 1 MaxIt= 64 E= -230.7450400834 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7533497259 DE=-8.31D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7552937375 DE=-1.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7559374246 DE=-6.44D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7560774973 DE=-1.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7561175788 DE=-4.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7561249419 DE=-7.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7561270992 DE=-2.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7561279710 DE=-8.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7561283850 DE=-4.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7561286013 DE=-2.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7561287211 DE=-1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7561287900 DE=-6.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7561288305 DE=-4.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7561288546 DE=-2.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7561288692 DE=-1.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7561288781 DE=-8.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7561288835 ( 1) 0.9351275 ( 3)-0.1614722 ( 31)-0.1482683 ( 17) 0.1400191 ( 13)-0.1209008 ( 36)-0.1147182 ( 64)-0.1135592 ( 60)-0.0423621 ( 29)-0.0410118 ( 101)-0.0404021 ( 42) 0.0353944 ( 67) 0.0351128 ( 69)-0.0347495 ( 40)-0.0332322 ( 11)-0.0326398 ( 14)-0.0326368 ( 78) 0.0312676 ( 105) 0.0279929 ( 142) 0.0267418 ( 135) 0.0151898 ( 171) 0.0147592 ( 160) 0.0131193 ( 145)-0.0109696 ( 116)-0.0104074 ( 57) 0.0103263 ( 163)-0.0102614 ( 70) 0.0101085 ( 53)-0.0100525 ( 98) 0.0098126 ( 71)-0.0098023 ( 133) 0.0088196 ( 50) 0.0084584 ( 51)-0.0083073 ( 110) 0.0081153 ( 84) 0.0081005 ( 91)-0.0080875 ( 39)-0.0079814 ( 35) 0.0076829 ( 77) 0.0076077 ( 65)-0.0073520 ( 146) 0.0072116 ( 131)-0.0056867 ( 113) 0.0056538 ( 122) 0.0052677 ( 103)-0.0052603 ( 175)-0.0052065 ( 68) 0.0050776 ( 55) 0.0049143 ( 63)-0.0048866 ( 126)-0.0048119 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195688D+01 2 -0.745258D-06 0.189564D+01 3 -0.201896D-06 -0.417647D-06 0.188701D+01 4 -0.609289D-07 -0.261858D-05 -0.186632D-07 0.114173D+00 5 0.374948D-06 -0.365013D-06 -0.191080D-05 -0.437259D-06 0.105582D+00 6 0.252263D-06 -0.407268D-06 0.123754D-06 0.288417D-06 -0.860130D-06 6 6 0.407192D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:34:05 2009, MaxMem= 104857600 cpu: 46.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:34:05 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433491 TIMES. Leave Link 702 at Tue Nov 10 14:34:09 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875789 KCalc= 0 KAssym= 608020 1 0 177244 412104 46276 765 2 0 72412 266627 46793 1020 3 0 3064 18601 4881 135 4 0 99210 175659 30113 780 5 0 24126 59319 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:34:21 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.12411753D-02 3.85483217D-02-7.78783795D-02 Cartesian Forces: Max 0.025805588 RMS 0.004620987 Leave Link 716 at Tue Nov 10 14:34:21 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:21 2009, MaxMem= 104857600 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= 85.844371231 ECS= 2.295669793 EG= 0.203964922 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.344005946 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 119.6284277812 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 Tue Nov 10 14:34:21 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:34:21 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.689152840183027E-01 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.689152840183027E-01 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 4.29D-03 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-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=3.84D-03 MaxDP=1.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.547514981704751E-01 Delta-E= -0.014163785848 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.547514981704751E-01 IErMin= 2 ErrMin= 4.27D-03 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 6.05D-04 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: -0.519D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.150D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=1.43D-02 DE=-1.42D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.518356347002680E-01 Delta-E= -0.002915863470 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.518356347002680E-01 IErMin= 3 ErrMin= 7.29D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 6.05D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.202D+00-0.701D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.696D+00 0.150D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.13D-04 MaxDP=3.76D-03 DE=-2.92D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.517072739721698E-01 Delta-E= -0.000128360728 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.517072739721698E-01 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.113D+00 0.402D+00-0.976D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.401D+00-0.975D+00 0.169D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=7.43D-04 DE=-1.28D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.517015085843013E-01 Delta-E= -0.000005765388 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.517015085843013E-01 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 8.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.962D-01 0.239D+00-0.481D+00 0.131D+01 Coeff: 0.269D-01-0.962D-01 0.239D+00-0.481D+00 0.131D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.72D-05 DE=-5.77D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.517014397389062E-01 Delta-E= -0.000000068845 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.517014397389062E-01 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-02 0.294D-01-0.737D-01 0.155D+00-0.540D+00 0.144D+01 Coeff: -0.822D-02 0.294D-01-0.737D-01 0.155D+00-0.540D+00 0.144D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.90D-05 DE=-6.88D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.517014350517542E-01 Delta-E= -0.000000004687 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.517014350517542E-01 IErMin= 7 ErrMin= 8.45D-07 ErrMax= 8.45D-07 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.388D-02 0.985D-02-0.222D-01 0.103D+00-0.567D+00 Coeff-Com: 0.148D+01 Coeff: 0.108D-02-0.388D-02 0.985D-02-0.222D-01 0.103D+00-0.567D+00 Coeff: 0.148D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.47D-06 DE=-4.69D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.517014345633271E-01 Delta-E= -0.000000000488 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.517014345633271E-01 IErMin= 8 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.921D-04 0.164D-03 0.304D-03-0.124D-01 0.148D+00 Coeff-Com: -0.580D+00 0.144D+01 Coeff: 0.269D-04-0.921D-04 0.164D-03 0.304D-03-0.124D-01 0.148D+00 Coeff: -0.580D+00 0.144D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=1.94D-06 DE=-4.88D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.517014345333422E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.517014345333422E-01 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 3.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.296D-03-0.706D-03 0.116D-02 0.203D-02-0.664D-01 Coeff-Com: 0.313D+00-0.104D+01 0.179D+01 Coeff: -0.834D-04 0.296D-03-0.706D-03 0.116D-02 0.203D-02-0.664D-01 Coeff: 0.313D+00-0.104D+01 0.179D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.04D-06 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.517014345269189E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.517014345269189E-01 IErMin=10 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 4.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-04-0.144D-03 0.350D-03-0.659D-03 0.707D-03 0.142D-01 Coeff-Com: -0.863D-01 0.366D+00-0.103D+01 0.174D+01 Coeff: 0.405D-04-0.144D-03 0.350D-03-0.659D-03 0.707D-03 0.142D-01 Coeff: -0.863D-01 0.366D+00-0.103D+01 0.174D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=5.81D-07 DE=-6.42D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.517014345257536E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.517014345257536E-01 IErMin=11 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 7.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05 0.281D-04-0.683D-04 0.147D-03-0.591D-03 0.214D-02 Coeff-Com: -0.109D-03-0.363D-01 0.254D+00-0.888D+00 0.167D+01 Coeff: -0.796D-05 0.281D-04-0.683D-04 0.147D-03-0.591D-03 0.214D-02 Coeff: -0.109D-03-0.363D-01 0.254D+00-0.888D+00 0.167D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=2.44D-07 DE=-1.17D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.517014345255689E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.517014345255689E-01 IErMin=12 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 7.65D-16 BMatP= 9.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-06-0.146D-05 0.313D-05-0.119D-04 0.159D-03-0.153D-02 Coeff-Com: 0.434D-02-0.358D-02-0.535D-01 0.294D+00-0.783D+00 0.154D+01 Coeff: 0.438D-06-0.146D-05 0.313D-05-0.119D-04 0.159D-03-0.153D-02 Coeff: 0.434D-02-0.358D-02-0.535D-01 0.294D+00-0.783D+00 0.154D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=4.32D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.54D-09 MaxDP=4.32D-08 DE=-1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.517014345256E-01 A.U. after 13 cycles Convg = 0.6538D-08 -V/T = 1.0010 KE=-4.956816831665D+01 PE=-1.688498180704D+02 EE= 9.884126004038D+01 Leave Link 502 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.18067556D-02 3.34922717D-02-9.68192199D-02 Cartesian Forces: Max 0.036723044 RMS 0.007416475 Leave Link 716 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 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: 0.051701434526 ONIOM: gridpoint 2 method: high system: model energy: -230.756128883526 ONIOM: gridpoint 3 method: low system: real energy: 0.044970167951 ONIOM: extrapolated energy = -230.762860150100 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.41682566D-02 1.88057546D-02-9.21673965D-02 ONIOM: Dipole moment (Debye): X= 0.0868 Y= 0.0478 Z= -0.2343 Tot= 0.2544 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.41682566D-02 1.88057546D-02-9.21673965D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033685911 0.046698116 0.003519514 2 1 0.008558532 -0.017341148 -0.002775637 3 1 -0.019479806 -0.000276515 -0.002405817 4 6 0.059209958 -0.013619314 0.012965852 5 1 -0.002415179 0.015904957 0.003476066 6 1 -0.011147874 -0.006423263 -0.008156481 7 6 -0.009983814 -0.008558623 0.037734887 8 1 -0.001606002 -0.013753417 -0.011244233 9 1 -0.007603940 0.010180029 -0.009168035 10 6 -0.009007234 0.007685493 -0.027286091 11 1 -0.006731117 -0.019243994 0.015730579 12 1 -0.008455032 0.013642841 0.018567309 13 6 -0.008426129 -0.015119719 0.042593220 14 1 0.002633248 0.014265317 -0.003944469 15 1 0.003213300 -0.009955814 -0.008284428 16 6 -0.019509442 -0.032354238 -0.013737208 17 1 0.011229582 0.005728445 -0.009122441 18 1 -0.004439067 0.009046308 0.011756308 19 6 0.035118764 0.029164605 0.022851945 20 1 -0.023534010 -0.012697425 0.016113387 21 1 0.004976488 -0.015038708 -0.009481628 22 6 -0.028706361 0.043309748 0.004253278 23 1 -0.002001111 -0.019859264 0.000248811 24 1 0.016185953 0.001158685 -0.001690943 25 6 -0.038721419 -0.007861485 -0.033666452 26 1 0.007711852 -0.009525321 0.010868461 27 1 0.012032768 0.011629401 0.000819967 28 6 0.005606233 -0.051264901 -0.029426709 29 1 0.004694452 0.000725645 0.015942270 30 1 -0.002172495 0.020771526 -0.003370040 31 6 0.032128631 0.007488379 0.015286577 32 6 -0.003574451 0.011560900 -0.005755152 33 6 -0.012655875 -0.003549710 -0.009670214 34 6 0.007299050 0.015167667 0.000206999 35 1 0.004171253 -0.000362155 -0.002477186 36 6 -0.006323209 -0.006540156 -0.005567782 37 1 0.000585985 0.002630156 -0.002365387 38 6 -0.021721940 -0.002379517 -0.027147162 39 1 0.001454420 -0.001628764 -0.001490222 40 1 -0.002280876 0.000595233 -0.004701713 ------------------------------------------------------------------- Cartesian Forces: Max 0.059209958 RMS 0.017231728 Leave Link 716 at Tue Nov 10 14:34:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065129370 RMS 0.011681885 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11682D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00253 0.00268 0.00388 Eigenvalues --- 0.00438 0.00576 0.01039 0.01519 0.01716 Eigenvalues --- 0.01745 0.01890 0.01934 0.01990 0.02221 Eigenvalues --- 0.02365 0.02378 0.02433 0.02722 0.02784 Eigenvalues --- 0.02965 0.03140 0.03182 0.03405 0.03926 Eigenvalues --- 0.04330 0.04637 0.04651 0.04687 0.04704 Eigenvalues --- 0.04810 0.04952 0.05019 0.05191 0.05531 Eigenvalues --- 0.05765 0.06605 0.06922 0.06968 0.07454 Eigenvalues --- 0.08921 0.09015 0.09345 0.09387 0.09523 Eigenvalues --- 0.09962 0.10011 0.10116 0.10184 0.11077 Eigenvalues --- 0.11713 0.12194 0.12823 0.13044 0.13283 Eigenvalues --- 0.13367 0.13903 0.14650 0.15906 0.15909 Eigenvalues --- 0.15970 0.15992 0.17510 0.20925 0.21847 Eigenvalues --- 0.21930 0.22115 0.22266 0.22315 0.22968 Eigenvalues --- 0.23904 0.23955 0.24744 0.26453 0.26732 Eigenvalues --- 0.26994 0.27335 0.27614 0.28072 0.28607 Eigenvalues --- 0.29264 0.30053 0.30500 0.34610 0.36824 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39880 0.41017 0.43230 Eigenvalues --- 0.44150 0.46605 0.49894 0.506561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.32980079D-02 EMin= 2.30012119D-03 Quartic linear search produced a step of -0.47727. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.15481878 RMS(Int)= 0.00336819 Iteration 2 RMS(Cart)= 0.00586239 RMS(Int)= 0.00118620 Iteration 3 RMS(Cart)= 0.00002081 RMS(Int)= 0.00118616 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00118616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.01776 -0.01422 0.05239 0.03817 2.10487 R2 2.06754 0.01584 -0.01449 0.04996 0.03547 2.10302 R3 3.00191 -0.04071 -0.01962 -0.06957 -0.09072 2.91119 R4 2.87964 -0.03593 0.00197 -0.07491 -0.07331 2.80633 R5 2.06171 0.01510 -0.01263 0.04616 0.03352 2.09523 R6 2.06639 0.01491 -0.01412 0.04802 0.03390 2.10029 R7 3.07238 -0.06513 -0.03796 -0.11071 -0.14940 2.92298 R8 2.06741 0.01660 -0.01445 0.05109 0.03664 2.10405 R9 2.06622 0.01530 -0.01407 0.04845 0.03438 2.10060 R10 2.90518 -0.02656 0.00858 -0.07055 -0.06169 2.84349 R11 2.04596 0.02262 -0.00762 0.05022 0.04259 2.08856 R12 2.05826 0.02331 -0.01154 0.05863 0.04709 2.10536 R13 2.93937 -0.01510 0.00404 -0.04027 -0.03683 2.90254 R14 2.06462 0.01403 -0.01356 0.04565 0.03209 2.09671 R15 2.06837 0.01323 -0.01475 0.04667 0.03192 2.10029 R16 3.00277 -0.02620 -0.02423 -0.01989 -0.04348 2.95929 R17 2.06635 0.01456 -0.01411 0.04747 0.03336 2.09971 R18 2.06446 0.01524 -0.01351 0.04860 0.03509 2.09955 R19 2.93149 -0.02368 -0.01950 -0.01281 -0.03077 2.90072 R20 2.03076 0.02942 -0.00279 0.05535 0.05256 2.08332 R21 2.07263 0.01755 -0.01611 0.05539 0.03928 2.11191 R22 2.96731 -0.04719 -0.01696 -0.07698 -0.09301 2.87429 R23 2.06667 0.01942 -0.01421 0.05644 0.04223 2.10890 R24 2.06706 0.01601 -0.01434 0.05000 0.03566 2.10273 R25 2.98564 -0.04529 -0.01869 -0.07307 -0.09167 2.89397 R26 2.06871 0.01619 -0.01486 0.05124 0.03638 2.10509 R27 2.06840 0.01646 -0.01476 0.05149 0.03672 2.10513 R28 2.94791 -0.02623 -0.01602 -0.02844 -0.04472 2.90319 R29 2.06773 0.01596 -0.01455 0.05032 0.03577 2.10350 R30 2.07232 0.02032 -0.01601 0.06026 0.04425 2.11658 R31 2.85824 -0.02184 0.00319 -0.04539 -0.04190 2.81633 R32 2.67523 -0.01500 -0.00838 -0.00893 -0.01659 2.65864 R33 2.62921 0.02166 -0.00171 0.03410 0.03176 2.66097 R34 2.66669 -0.00126 0.00332 -0.00936 -0.00608 2.66062 R35 2.02583 0.00225 -0.00122 0.00587 0.00465 2.03048 R36 2.61617 0.00661 -0.00928 0.02502 0.01563 2.63181 R37 2.02883 0.00164 -0.00217 0.00622 0.00404 2.03288 R38 2.66019 0.00026 0.00447 -0.01196 -0.00825 2.65193 R39 2.02650 0.00187 -0.00143 0.00544 0.00401 2.03050 R40 2.66732 -0.01350 -0.01776 0.01040 -0.00685 2.66047 R41 2.02569 0.00311 -0.00117 0.00667 0.00550 2.03119 A1 1.91988 -0.00181 -0.00549 0.00375 -0.00168 1.91819 A2 1.79825 0.01275 0.04076 0.00033 0.04068 1.83893 A3 1.94382 -0.00330 -0.00422 -0.01184 -0.01522 1.92860 A4 1.97744 -0.01084 -0.01647 -0.02668 -0.04110 1.93633 A5 1.82127 0.01128 0.03236 0.00482 0.03798 1.85925 A6 2.00588 -0.00880 -0.04801 0.02844 -0.02262 1.98326 A7 1.85251 0.00791 0.01410 0.01203 0.02742 1.87993 A8 1.89067 0.00187 0.00794 0.00457 0.01402 1.90469 A9 2.06134 -0.01327 -0.04278 -0.00788 -0.05600 2.00534 A10 1.92067 -0.00170 -0.00235 0.00056 -0.00253 1.91814 A11 1.92846 -0.00084 -0.00588 -0.00590 -0.00897 1.91949 A12 1.80836 0.00611 0.02978 -0.00335 0.02712 1.83548 A13 1.88060 0.00532 0.00655 0.00265 0.00872 1.88932 A14 1.85945 0.00820 0.01541 0.00286 0.01964 1.87909 A15 2.05264 -0.03339 -0.03850 -0.06174 -0.09947 1.95316 A16 1.92624 -0.00534 -0.00383 -0.00009 -0.00477 1.92147 A17 1.84278 0.01262 0.01594 0.01793 0.03202 1.87479 A18 1.90131 0.01272 0.00470 0.03965 0.04420 1.94551 A19 1.79872 -0.00143 0.02626 -0.05602 -0.02852 1.77021 A20 1.87159 0.00813 0.01735 0.00441 0.02261 1.89420 A21 2.18868 -0.02938 -0.08218 0.01565 -0.06922 2.11946 A22 1.97006 -0.00621 -0.01718 0.00067 -0.01655 1.95351 A23 1.83653 0.01659 0.01981 0.03507 0.05321 1.88974 A24 1.80176 0.01164 0.03436 0.00095 0.03629 1.83806 A25 1.90659 -0.00725 0.00865 -0.04046 -0.03175 1.87484 A26 1.95900 -0.00854 -0.01916 0.00957 -0.01153 1.94747 A27 1.83137 0.02983 0.01857 0.07765 0.10010 1.93147 A28 1.90056 0.00584 0.00228 0.00270 0.00457 1.90512 A29 1.96148 -0.01142 -0.00592 -0.03520 -0.04138 1.92010 A30 1.90512 -0.00844 -0.00477 -0.01301 -0.02020 1.88492 A31 1.95008 -0.00604 -0.00296 -0.02788 -0.03305 1.91703 A32 1.88433 0.00076 0.02078 -0.02944 -0.00933 1.87500 A33 1.87819 0.00594 -0.02803 0.08679 0.06319 1.94138 A34 1.90419 0.00132 -0.00365 0.00776 0.00444 1.90863 A35 1.88780 0.00077 0.02260 -0.03886 -0.01682 1.87097 A36 1.96007 -0.00291 -0.00921 0.00209 -0.00913 1.95094 A37 1.86174 0.00642 -0.00338 0.03451 0.03130 1.89303 A38 1.81079 0.00562 0.02283 0.00893 0.03290 1.84370 A39 2.18248 -0.00164 -0.03777 0.01749 -0.02445 2.15803 A40 1.93706 -0.00064 -0.00158 -0.00385 -0.00657 1.93050 A41 1.81477 -0.00772 0.01749 -0.05700 -0.03700 1.77777 A42 1.85394 -0.00207 0.00330 -0.00108 0.00269 1.85663 A43 1.81848 -0.00392 -0.00175 -0.01872 -0.01996 1.79851 A44 1.86411 0.01594 0.02686 0.02596 0.05235 1.91647 A45 2.16148 -0.02037 -0.04778 -0.01129 -0.05880 2.10267 A46 1.93086 -0.00349 -0.00123 -0.00669 -0.00752 1.92333 A47 1.81140 0.01031 0.02377 -0.00066 0.02230 1.83370 A48 1.87180 0.00130 0.00154 0.00847 0.01018 1.88197 A49 1.83746 -0.00474 -0.00057 -0.01079 -0.01039 1.82706 A50 1.87682 0.01140 0.02742 -0.00782 0.01737 1.89420 A51 2.09987 -0.01252 -0.04813 0.02925 -0.01690 2.08297 A52 1.93110 -0.00288 -0.00335 -0.00512 -0.00778 1.92332 A53 1.87952 0.01179 0.02573 0.00516 0.02943 1.90895 A54 1.83787 -0.00292 0.00014 -0.01218 -0.01177 1.82610 A55 1.93429 -0.01186 -0.01066 -0.01813 -0.02893 1.90536 A56 1.80776 0.00564 0.02560 -0.02265 0.00169 1.80945 A57 2.05436 0.00744 -0.02874 0.06541 0.03835 2.09271 A58 1.92199 -0.00065 -0.00074 -0.00853 -0.00922 1.91277 A59 1.89601 0.00822 0.02302 -0.00510 0.01613 1.91214 A60 1.84317 -0.00931 -0.00751 -0.01506 -0.02155 1.82162 A61 2.24188 -0.00572 -0.01006 -0.01046 -0.02046 2.22142 A62 1.94987 0.01645 0.00347 0.04303 0.04692 1.99680 A63 2.08790 -0.01090 0.00730 -0.03482 -0.02798 2.05992 A64 2.07360 0.00153 -0.00649 0.02037 0.01484 2.08843 A65 2.11125 -0.00173 0.00128 -0.01062 -0.00974 2.10151 A66 2.09652 0.00018 0.00577 -0.01048 -0.00506 2.09146 A67 2.08062 0.00861 0.00574 0.01912 0.02430 2.10492 A68 2.09823 -0.00334 -0.00171 -0.00804 -0.00929 2.08894 A69 2.09963 -0.00493 -0.00232 -0.01157 -0.01337 2.08627 A70 2.07517 0.01075 0.00028 0.02652 0.02634 2.10151 A71 2.10136 -0.00574 0.00082 -0.01510 -0.01377 2.08760 A72 2.10203 -0.00461 0.00070 -0.01196 -0.01081 2.09122 A73 2.09781 -0.00425 -0.00301 -0.00021 -0.00274 2.09507 A74 2.07279 0.00565 0.00779 0.00105 0.00867 2.08146 A75 2.11126 -0.00136 -0.00433 -0.00113 -0.00563 2.10562 A76 2.11000 0.00829 0.02044 -0.01637 0.00471 2.11472 A77 2.09800 -0.00537 -0.02959 0.03694 0.00668 2.10468 A78 2.07490 -0.00290 0.00921 -0.02089 -0.01171 2.06319 D1 -3.12351 0.00331 0.00108 0.01406 0.01584 -3.10768 D2 1.09757 0.00016 -0.00821 0.00471 -0.00381 1.09376 D3 -0.94894 -0.00066 -0.02463 0.01067 -0.01315 -0.96209 D4 1.08603 0.00302 -0.00878 0.02272 0.01438 1.10040 D5 -0.97608 -0.00012 -0.01807 0.01337 -0.00527 -0.98134 D6 -3.02259 -0.00094 -0.03449 0.01933 -0.01461 -3.03720 D7 -1.00578 0.00310 -0.00523 0.01543 0.01184 -0.99393 D8 -3.06788 -0.00005 -0.01452 0.00608 -0.00780 -3.07568 D9 1.16880 -0.00087 -0.03094 0.01204 -0.01715 1.15165 D10 -0.41826 0.00023 -0.03430 0.03648 0.00265 -0.41561 D11 2.69756 0.00082 -0.03099 0.02117 -0.00928 2.68828 D12 1.65233 0.00302 -0.02361 0.03778 0.01504 1.66737 D13 -1.51503 0.00361 -0.02031 0.02247 0.00311 -1.51192 D14 -2.45461 -0.00796 -0.05169 0.02544 -0.02373 -2.47835 D15 0.66121 -0.00737 -0.04839 0.01013 -0.03566 0.62554 D16 1.10807 0.00042 -0.00069 0.01580 0.01587 1.12395 D17 -3.10795 0.00120 0.00676 0.01854 0.02546 -3.08250 D18 -0.96990 0.00175 -0.00123 0.03089 0.03111 -0.93879 D19 -3.03853 0.00021 -0.01751 0.02107 0.00353 -3.03500 D20 -0.97137 0.00099 -0.01006 0.02381 0.01311 -0.95826 D21 1.16668 0.00154 -0.01804 0.03616 0.01877 1.18545 D22 -0.98183 0.00119 -0.00641 0.01710 0.01123 -0.97060 D23 1.08532 0.00197 0.00103 0.01984 0.02081 1.10614 D24 -3.05981 0.00252 -0.00695 0.03219 0.02647 -3.03334 D25 1.03798 -0.00294 -0.00195 -0.01158 -0.01489 1.02309 D26 -1.04465 0.00123 -0.00428 0.01295 0.00815 -1.03650 D27 3.12730 -0.00085 -0.00614 -0.00524 -0.01157 3.11573 D28 -1.05991 0.00145 0.00202 0.00997 0.01164 -1.04828 D29 3.14065 0.00562 -0.00031 0.03450 0.03467 -3.10787 D30 1.02941 0.00354 -0.00217 0.01630 0.01495 1.04436 D31 -3.12868 -0.00555 -0.00491 -0.01963 -0.02589 3.12861 D32 1.07188 -0.00138 -0.00724 0.00490 -0.00285 1.06903 D33 -1.03936 -0.00346 -0.00910 -0.01329 -0.02258 -1.06194 D34 1.20336 0.00259 -0.00716 0.02585 0.01952 1.22288 D35 -0.90644 0.00576 -0.00335 0.04394 0.04189 -0.86455 D36 -2.97327 0.00220 0.00158 0.00723 0.00932 -2.96394 D37 -3.00754 -0.00407 -0.00962 -0.00867 -0.01928 -3.02682 D38 1.16585 -0.00090 -0.00581 0.00942 0.00309 1.16894 D39 -0.90098 -0.00446 -0.00088 -0.02729 -0.02948 -0.93046 D40 -0.93851 0.00099 -0.00315 0.00707 0.00397 -0.93454 D41 -3.04830 0.00415 0.00066 0.02516 0.02634 -3.02196 D42 1.16805 0.00060 0.00559 -0.01154 -0.00623 1.16183 D43 3.09868 0.00167 -0.02351 0.06891 0.04535 -3.13915 D44 -1.09059 0.00014 -0.01619 0.04259 0.02583 -1.06476 D45 1.02882 0.00051 -0.03204 0.07813 0.04671 1.07553 D46 -1.11460 0.00523 -0.00461 0.04932 0.04452 -1.07008 D47 0.97931 0.00371 0.00272 0.02300 0.02500 1.00431 D48 3.09872 0.00407 -0.01313 0.05854 0.04588 -3.13858 D49 0.99580 -0.00064 -0.00874 0.02084 0.01188 1.00768 D50 3.08971 -0.00217 -0.00141 -0.00548 -0.00764 3.08207 D51 -1.07406 -0.00181 -0.01726 0.03006 0.01324 -1.06082 D52 -1.01655 -0.00571 -0.01774 -0.00687 -0.02619 -1.04274 D53 1.03016 -0.00107 -0.01023 0.00775 -0.00282 1.02734 D54 -3.13190 0.00029 -0.01150 0.02747 0.01490 -3.11700 D55 -3.12600 -0.00232 -0.01018 -0.00120 -0.01273 -3.13873 D56 -1.07929 0.00232 -0.00266 0.01342 0.01064 -1.06865 D57 1.04183 0.00368 -0.00394 0.03314 0.02836 1.07019 D58 1.05487 -0.00267 -0.01486 0.01382 -0.00172 1.05316 D59 3.10158 0.00197 -0.00735 0.02844 0.02166 3.12324 D60 -1.06048 0.00333 -0.00862 0.04816 0.03938 -1.02110 D61 3.08611 -0.00401 -0.02392 -0.00992 -0.03261 3.05350 D62 -1.15277 -0.00280 -0.01391 -0.01488 -0.02793 -1.18071 D63 1.03112 -0.00157 -0.02503 0.01487 -0.01059 1.02054 D64 0.95000 -0.00433 -0.00853 -0.01579 -0.02409 0.92591 D65 2.99430 -0.00313 0.00149 -0.02075 -0.01941 2.97489 D66 -1.10499 -0.00189 -0.00963 0.00900 -0.00206 -1.10706 D67 -1.09519 0.00079 -0.01653 0.01493 -0.00150 -1.09669 D68 0.94911 0.00199 -0.00651 0.00997 0.00318 0.95229 D69 3.13301 0.00323 -0.01763 0.03972 0.02052 -3.12966 D70 2.70826 -0.01090 -0.01646 -0.06555 -0.07966 2.62860 D71 -1.51530 -0.01116 -0.00699 -0.08062 -0.08569 -1.60099 D72 0.58525 -0.01416 -0.01851 -0.08318 -0.09877 0.48648 D73 0.64993 -0.00184 -0.00416 -0.03234 -0.03621 0.61373 D74 2.70956 -0.00210 0.00532 -0.04740 -0.04224 2.66732 D75 -1.47307 -0.00509 -0.00620 -0.04996 -0.05532 -1.52839 D76 -1.39439 -0.00334 -0.01527 -0.02812 -0.04311 -1.43750 D77 0.66524 -0.00361 -0.00580 -0.04319 -0.04914 0.61609 D78 2.76579 -0.00660 -0.01731 -0.04575 -0.06223 2.70357 D79 2.75577 -0.00678 -0.01969 -0.01742 -0.03511 2.72066 D80 -1.46674 -0.01004 -0.01150 -0.04873 -0.05827 -1.52500 D81 0.55901 -0.01377 -0.01894 -0.04902 -0.06363 0.49538 D82 0.65345 -0.00160 -0.00585 -0.02809 -0.03407 0.61938 D83 2.71412 -0.00486 0.00234 -0.05939 -0.05722 2.65691 D84 -1.54332 -0.00859 -0.00510 -0.05968 -0.06258 -1.60590 D85 -1.40768 -0.00246 -0.01494 -0.01847 -0.03307 -1.44075 D86 0.65300 -0.00572 -0.00674 -0.04977 -0.05622 0.59678 D87 2.67875 -0.00945 -0.01419 -0.05006 -0.06159 2.61716 D88 0.54377 -0.00888 -0.02839 -0.00160 -0.02786 0.51591 D89 -2.50606 -0.00628 -0.03913 0.02904 -0.00878 -2.51484 D90 -1.67162 -0.00591 -0.01062 -0.02511 -0.03463 -1.70626 D91 1.56174 -0.00331 -0.02136 0.00553 -0.01556 1.54618 D92 2.55020 -0.00428 -0.01718 -0.00462 -0.02026 2.52994 D93 -0.49963 -0.00169 -0.02792 0.02602 -0.00118 -0.50081 D94 -2.74595 -0.00406 -0.03197 0.00474 -0.02973 -2.77568 D95 0.33103 -0.00437 -0.01950 -0.00860 -0.02925 0.30178 D96 0.29755 -0.00558 -0.02069 -0.02439 -0.04600 0.25155 D97 -2.90866 -0.00589 -0.00823 -0.03773 -0.04551 -2.95417 D98 2.73831 0.00510 0.03850 0.00142 0.04047 2.77878 D99 -0.29951 0.00166 0.01318 0.00750 0.02118 -0.27834 D100 -0.32063 0.00731 0.02959 0.02805 0.05770 -0.26293 D101 2.92474 0.00386 0.00427 0.03413 0.03840 2.96313 D102 0.00956 -0.00393 -0.01285 -0.00035 -0.01228 -0.00272 D103 3.04846 0.00024 0.01513 -0.00693 0.00916 3.05761 D104 -3.06797 -0.00355 -0.02511 0.01290 -0.01258 -3.08056 D105 -0.02908 0.00062 0.00287 0.00632 0.00886 -0.02022 D106 0.03541 -0.00280 -0.00831 -0.00519 -0.01298 0.02243 D107 -3.05134 -0.00372 -0.02027 0.00096 -0.01940 -3.07074 D108 3.07315 0.00074 0.01706 -0.01105 0.00653 3.07968 D109 -0.01360 -0.00017 0.00509 -0.00491 0.00011 -0.01349 D110 2.82747 0.00610 0.03701 0.00203 0.03946 2.86694 D111 -0.28868 0.00556 0.03415 0.01630 0.05086 -0.23783 D112 -0.21138 0.00200 0.00901 0.00880 0.01815 -0.19323 D113 2.95565 0.00145 0.00616 0.02307 0.02954 2.98519 D114 -2.84587 -0.00584 -0.02775 -0.00237 -0.03104 -2.87691 D115 0.27047 -0.00509 -0.02437 -0.01733 -0.04239 0.22808 D116 0.23966 -0.00468 -0.01531 -0.00858 -0.02407 0.21559 D117 -2.92719 -0.00394 -0.01193 -0.02354 -0.03542 -2.96261 Item Value Threshold Converged? Maximum Force 0.065129 0.000450 NO RMS Force 0.011682 0.000300 NO Maximum Displacement 0.568271 0.001800 NO RMS Displacement 0.154125 0.001200 NO Predicted change in Energy=-4.625544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:34:23 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.089351 1.147680 1.423653 2 1 0 0.348440 0.314028 0.828657 3 1 0 -1.047834 0.821071 1.885297 4 6 0 -0.324263 2.288913 0.415860 5 1 0 -0.728856 3.155848 0.976262 6 1 0 -1.059953 1.955119 -0.347429 7 6 0 0.926647 2.716063 -0.387429 8 1 0 1.242429 1.858295 -1.023205 9 1 0 0.638875 3.579165 -1.026079 10 6 0 2.082316 3.058567 0.513277 11 1 0 2.215600 2.111964 1.067969 12 1 0 1.773686 3.893484 1.183272 13 6 0 3.445236 3.478671 -0.056924 14 1 0 3.321327 4.485700 -0.505925 15 1 0 3.796794 2.771445 -0.838916 16 6 0 4.526888 3.525729 1.074506 17 1 0 5.505683 3.833191 0.647879 18 1 0 4.196459 4.280738 1.819604 19 6 0 4.724022 2.143798 1.712957 20 1 0 3.762285 1.816674 2.141255 21 1 0 5.033257 1.467799 0.878467 22 6 0 5.684942 1.875191 2.860978 23 1 0 5.486190 0.805876 3.110934 24 1 0 6.734007 1.999467 2.511473 25 6 0 5.540289 2.627415 4.187057 26 1 0 5.932693 1.922914 4.955572 27 1 0 6.173467 3.543017 4.145581 28 6 0 4.155211 3.132773 4.618789 29 1 0 4.135762 3.244598 5.726111 30 1 0 4.079741 4.141563 4.138012 31 6 0 2.928965 2.415571 4.168173 32 6 0 2.802594 1.045514 3.874360 33 6 0 1.830463 3.254177 3.898278 34 6 0 1.743444 0.602576 3.059317 35 1 0 3.541047 0.345076 4.218732 36 6 0 0.788716 2.817829 3.083443 37 1 0 1.831854 4.267148 4.260394 38 6 0 0.813868 1.518200 2.542700 39 1 0 1.691501 -0.431382 2.771611 40 1 0 -0.006697 3.497921 2.838263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113847 0.000000 3 H 1.112869 1.822954 0.000000 4 C 1.540534 2.126758 2.199400 0.000000 5 H 2.154499 3.042744 2.525723 1.108748 0.000000 6 H 2.175031 2.461693 2.504252 1.111426 1.817562 7 C 2.602325 2.753717 3.557366 1.546772 2.189464 8 H 2.875018 2.571647 3.844545 2.170452 3.093133 9 H 3.527552 3.766367 4.350653 2.161382 2.461555 10 C 3.032559 3.261638 4.084931 2.528533 2.850703 11 H 2.523718 2.603100 3.603391 2.628205 3.125368 12 H 3.326880 3.869055 4.230075 2.750447 2.617188 13 C 4.485414 4.515459 5.569806 3.980976 4.312161 14 H 5.147657 5.293582 6.183609 4.354984 4.513244 15 H 4.780999 4.550916 5.890306 4.334790 4.891231 16 C 5.204486 5.275878 6.249006 5.049474 5.269659 17 H 6.254454 6.246146 7.317968 6.035470 6.279817 18 H 5.323626 5.614625 6.283010 5.135639 5.122043 19 C 4.923871 4.824496 5.923987 5.214278 5.594715 20 H 3.974619 3.954136 4.918737 4.460927 4.829175 21 H 5.161474 4.825058 6.197712 5.439784 6.005083 22 C 5.994801 5.919951 6.884286 6.500793 6.806544 23 H 5.835272 5.643330 6.647998 6.574510 6.978967 24 H 6.961832 6.815280 7.895426 7.368483 7.706387 25 C 6.443513 6.601962 7.208629 6.980650 7.063329 26 H 7.024276 7.127680 7.705089 7.739021 7.856925 27 H 7.236672 7.440383 8.041459 7.596321 7.605034 28 C 5.671489 6.066459 6.315664 6.200193 6.092835 29 H 6.384339 6.849606 6.891661 7.000280 6.799518 30 H 5.806239 6.286848 6.510946 6.056565 5.838741 31 C 4.272021 4.714653 4.854779 4.967835 4.910800 32 C 3.792063 3.979227 4.339647 4.825401 5.032258 33 C 3.774491 4.501493 4.272784 4.207353 3.885609 34 C 2.516281 2.646723 3.036000 3.755930 4.119537 35 H 4.651497 4.656856 5.170040 5.760291 6.053604 36 C 2.513027 3.398076 2.965722 2.938448 2.618682 37 H 4.633488 5.441001 5.080269 4.831428 4.310191 38 C 1.485044 2.145833 2.093825 2.532349 2.741462 39 H 2.735298 2.476796 3.139768 4.124666 4.685042 40 H 2.744374 3.781774 3.026159 2.725910 2.026221 6 7 8 9 10 6 H 0.000000 7 C 2.127726 0.000000 8 H 2.401461 1.113416 0.000000 9 H 2.446244 1.111590 1.823645 0.000000 10 C 3.439807 1.504710 2.122932 2.173514 0.000000 11 H 3.571722 2.035809 2.320434 3.003961 1.105217 12 H 3.758964 2.137965 3.048404 2.503562 1.114106 13 C 4.764697 2.652187 2.900289 2.970694 1.535958 14 H 5.062073 2.979958 3.390082 2.878874 2.147238 15 H 4.949337 2.905968 2.718931 3.264949 2.202339 16 C 5.975074 3.969200 4.238914 4.419498 2.551303 17 H 6.901114 4.825703 4.986789 5.152910 3.512492 18 H 6.142833 4.243922 4.761941 4.609395 2.769439 19 C 6.142895 4.377118 4.437294 5.123575 3.042145 20 H 5.428323 3.904354 4.045394 4.784775 2.648566 21 H 6.234382 4.474919 4.259017 5.234096 3.372234 22 C 7.469530 5.822421 5.901109 6.593598 4.459932 23 H 7.492197 6.056136 6.017325 6.949998 4.838264 24 H 8.301874 6.530128 6.532328 7.222213 5.172302 25 C 8.035965 6.497651 6.797792 7.218481 5.063608 26 H 8.776102 7.364594 7.599245 8.157685 5.987411 27 H 8.662039 6.982918 7.339603 7.574898 5.492344 28 C 7.297131 5.971556 6.476162 6.665464 4.599741 29 H 8.096055 6.924820 7.473050 7.611322 5.605790 30 H 7.163531 5.696812 6.316788 6.230866 4.278001 31 C 6.042693 4.985286 5.486835 5.794715 3.806379 32 C 5.793976 4.946994 5.203928 5.925823 3.983473 33 C 5.297932 4.412905 5.149297 5.076888 3.399989 34 C 4.614578 4.124808 4.300562 5.174033 3.553737 35 H 6.679167 5.802877 5.920420 6.811019 4.818851 36 C 3.991582 3.475102 4.241594 4.182136 2.887406 37 H 5.911011 4.982722 5.836644 5.462904 3.945159 38 C 3.472024 3.167530 3.607632 4.124850 2.846093 39 H 4.795237 4.524482 4.454763 5.622718 4.175231 40 H 3.692995 3.447828 4.377171 3.918737 3.156353 11 12 13 14 15 11 H 0.000000 12 H 1.839130 0.000000 13 C 2.155291 2.122318 0.000000 14 H 3.055225 2.366284 1.109532 0.000000 15 H 2.563454 3.072650 1.111428 1.809867 0.000000 16 C 2.709396 2.779783 1.565988 2.207415 2.182467 17 H 3.736809 3.770687 2.206325 2.555081 2.501632 18 H 3.031887 2.534702 2.174627 2.493181 3.083087 19 C 2.590213 3.470800 2.559230 3.517882 2.786709 20 H 1.905616 3.030742 2.773940 3.784931 3.129568 21 H 2.896558 4.074513 2.727705 3.735635 2.485506 22 C 3.912452 4.710216 4.012678 4.872111 4.249422 23 H 4.071404 5.199220 4.620027 5.595481 4.724281 24 H 4.744719 5.473226 4.427270 5.189646 4.521977 25 C 4.587805 4.981260 4.808873 5.513718 5.321740 26 H 5.382005 5.950692 5.808006 6.573815 6.233631 27 H 5.213859 5.315654 5.010831 5.537134 5.575761 28 C 4.172824 4.248896 4.741940 5.365488 5.481383 29 H 5.164124 5.161187 5.828817 6.406396 6.590777 30 H 4.125465 3.756318 4.294125 4.718026 5.169825 31 C 3.195674 3.525412 4.387272 5.127043 5.094183 32 C 3.059037 4.051116 4.667787 5.593823 5.116858 33 C 3.076302 2.789838 4.278027 4.810024 5.151746 34 C 2.542961 3.788210 4.569352 5.502665 4.910851 35 H 3.847858 4.992873 5.301871 6.286130 5.615378 36 C 2.568342 2.395382 4.166020 4.698881 4.943236 37 H 3.870873 3.100272 4.675888 4.998409 5.665780 38 C 2.119491 2.900219 4.186357 4.938372 4.680149 39 H 3.105750 4.608041 5.134658 6.129949 5.265573 40 H 3.161238 2.462769 4.505366 4.820274 5.340033 16 17 18 19 20 16 C 0.000000 17 H 1.111118 0.000000 18 H 1.111033 1.813093 0.000000 19 C 1.534996 2.144629 2.203681 0.000000 20 H 2.154864 3.055479 2.522613 1.102446 0.000000 21 H 2.128360 2.423105 3.081979 1.117575 1.825299 22 C 2.693853 2.960356 3.014415 1.521010 2.053786 23 H 3.530566 3.902776 3.924998 2.079730 2.221225 24 H 3.043965 2.888651 3.481670 2.167602 3.000268 25 C 3.394396 3.739101 3.184994 2.649783 2.829117 26 H 4.428089 4.731566 4.290471 3.467597 3.555607 27 H 3.484684 3.572682 3.140535 3.158538 3.579299 28 C 3.585317 4.252351 3.025716 3.121774 2.832787 29 H 4.676478 5.292596 4.042038 4.202763 3.876808 30 H 3.156622 3.782782 2.325513 3.207344 3.081059 31 C 3.654666 4.587111 3.255943 3.053551 2.271892 32 C 4.118718 5.048565 4.078180 3.093505 2.125875 33 C 3.913839 4.940405 3.312499 3.792262 2.980852 34 C 4.497983 5.514195 4.591627 3.615508 2.528357 35 H 4.579803 5.364489 4.655622 3.303595 2.555476 36 C 4.302427 5.404879 3.917921 4.221277 3.275994 37 H 4.238253 5.170648 3.398381 4.400305 3.771224 38 C 4.469036 5.564410 4.426782 4.045881 2.990552 39 H 5.155415 6.102852 5.420812 4.116854 3.120777 40 H 4.864669 5.941088 4.395110 5.047739 4.185408 21 22 23 24 25 21 H 0.000000 22 C 2.126267 0.000000 23 H 2.372172 1.115982 0.000000 24 H 2.417008 1.112715 1.827858 0.000000 25 C 3.542394 1.531421 2.116358 2.151015 0.000000 26 H 4.199869 2.109735 2.202233 2.573244 1.113965 27 H 4.034928 2.161135 3.005792 2.316692 1.113985 28 C 4.187255 2.647922 3.075643 3.517862 1.536301 29 H 5.240435 3.533302 3.822325 4.316842 2.173085 30 H 4.322365 3.056784 3.762950 3.778800 2.104340 31 C 4.018517 3.097770 3.201291 4.170868 2.619970 32 C 3.758930 3.165950 2.800344 4.268898 3.177288 33 C 4.750610 4.223104 4.469723 5.248073 3.773464 34 C 4.040741 4.146600 3.748618 5.211253 4.448348 35 H 3.826822 2.963281 2.285417 3.980796 3.034311 36 C 4.969973 4.991101 5.110281 6.028545 4.881768 37 H 5.433485 4.746168 5.162928 5.677341 4.055439 38 C 4.536018 4.894498 4.760345 5.939751 5.125750 39 H 4.284649 4.612574 4.005697 5.603889 5.115945 40 H 5.776100 5.918491 6.123175 6.912977 5.774607 26 27 28 29 30 26 H 0.000000 27 H 1.827236 0.000000 28 C 2.176379 2.113193 0.000000 29 H 2.359987 2.596030 1.113124 0.000000 30 H 3.004037 2.177614 1.120044 1.824758 0.000000 31 C 3.144056 3.434885 1.490339 2.137947 2.074667 32 C 3.425839 4.204030 2.596227 3.168957 3.359484 33 C 4.440543 4.359618 2.436868 2.942018 2.429852 34 C 4.784232 5.426902 3.827592 4.451432 4.375647 35 H 2.958459 4.142682 2.882446 3.321612 3.835364 36 C 5.546732 5.536206 3.713457 4.285854 3.700707 37 H 4.774472 4.403084 2.610218 2.915807 2.254716 38 C 5.673457 5.949320 4.252241 4.914217 4.482519 39 H 5.319785 6.145865 4.710109 5.311903 5.336906 40 H 6.499231 6.317084 4.541485 5.056067 4.336197 31 32 33 34 35 31 C 0.000000 32 C 1.406894 0.000000 33 C 1.408123 2.413256 0.000000 34 C 2.433510 1.407937 2.782519 0.000000 35 H 2.159664 1.074485 3.389934 2.154512 0.000000 36 C 2.432923 2.796847 1.392692 2.412349 3.870234 37 H 2.154181 3.386781 1.075751 3.857394 4.278519 38 C 2.814440 2.439627 2.425834 1.403343 3.409224 39 H 3.403945 2.152163 3.856427 1.074496 2.473432 40 H 3.399744 3.870390 2.134995 3.390410 4.942936 36 37 38 39 40 36 C 0.000000 37 H 2.138662 0.000000 38 C 1.407860 3.397570 0.000000 39 H 3.386684 4.930756 2.150234 0.000000 40 H 1.074859 2.448354 2.163326 4.281091 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): 0.7977756 0.4535563 0.3522194 Leave Link 202 at Tue Nov 10 14:34:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:23 2009, MaxMem= 104857600 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= 563.410827122 ECS= 6.585207824 EG= 0.714862390 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.710897336 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 658.1507488448 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 Tue Nov 10 14:34:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:23 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:34:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:23 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.387480805834457E-01 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.387480805834457E-01 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 9.42D-03 BMatP= 9.42D-03 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-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=1.95D-03 MaxDP=2.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.794403544352917E-02 Delta-E= -0.030804045140 Rises=F Damp=F DIIS: error= 4.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.794403544352917E-02 IErMin= 2 ErrMin= 4.41D-03 ErrMax= 4.41D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 9.42D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: -0.467D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.446D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.32D-02 DE=-3.08D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.237476623999555E-02 Delta-E= -0.005569269204 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.237476623999555E-02 IErMin= 3 ErrMin= 7.27D-04 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.148D+00-0.589D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.147D+00-0.584D+00 0.144D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=3.00D-03 DE=-5.57D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216950677474870E-02 Delta-E= -0.000205259465 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216950677474870E-02 IErMin= 4 ErrMin= 7.07D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 3.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.188D+00-0.527D+00 0.139D+01 Coeff: -0.455D-01 0.188D+00-0.527D+00 0.139D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=4.55D-04 DE=-2.05D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216557576459309E-02 Delta-E= -0.000003931010 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216557576459309E-02 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02-0.405D-01 0.122D+00-0.470D+00 0.138D+01 Coeff: 0.966D-02-0.405D-01 0.122D+00-0.470D+00 0.138D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.97D-04 DE=-3.93D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216518933837051E-02 Delta-E= -0.000000386426 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216518933837051E-02 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.515D-02 0.120D-01 0.182D-01-0.475D+00 0.145D+01 Coeff: 0.129D-02-0.515D-02 0.120D-01 0.182D-01-0.475D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.26D-04 DE=-3.86D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216509245956331E-02 Delta-E= -0.000000096879 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216509245956331E-02 IErMin= 7 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 7.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.770D-02-0.217D-01 0.552D-01 0.305D-01-0.760D+00 Coeff-Com: 0.169D+01 Coeff: -0.186D-02 0.770D-02-0.217D-01 0.552D-01 0.305D-01-0.760D+00 Coeff: 0.169D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=8.47D-05 DE=-9.69D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216506221556756E-02 Delta-E= -0.000000030244 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216506221556756E-02 IErMin= 8 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.160D-02 0.481D-02-0.163D-01 0.525D-01-0.137D-02 Coeff-Com: -0.600D+00 0.156D+01 Coeff: 0.383D-03-0.160D-02 0.481D-02-0.163D-01 0.525D-01-0.137D-02 Coeff: -0.600D+00 0.156D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.25D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216505651485477E-02 Delta-E= -0.000000005701 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216505651485477E-02 IErMin= 9 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.630D-04 0.235D-03-0.181D-02 0.743D-02 0.139D-01 Coeff-Com: -0.385D-01-0.239D+00 0.126D+01 Coeff: 0.137D-04-0.630D-04 0.235D-03-0.181D-02 0.743D-02 0.139D-01 Coeff: -0.385D-01-0.239D+00 0.126D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=1.08D-05 DE=-5.70D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216505606647388E-02 Delta-E= -0.000000000448 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216505606647388E-02 IErMin=10 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 6.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-05-0.581D-05-0.876D-07 0.173D-03-0.145D-02-0.740D-03 Coeff-Com: 0.136D-01-0.799D-02-0.236D+00 0.123D+01 Coeff: 0.219D-05-0.581D-05-0.876D-07 0.173D-03-0.145D-02-0.740D-03 Coeff: 0.136D-01-0.799D-02-0.236D+00 0.123D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.87D-06 DE=-4.48D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216505604282702E-02 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216505604282702E-02 IErMin=11 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-06-0.191D-05 0.107D-04-0.626D-04 0.207D-03 0.679D-03 Coeff-Com: -0.312D-02 0.338D-02 0.445D-01-0.350D+00 0.130D+01 Coeff: 0.206D-06-0.191D-05 0.107D-04-0.626D-04 0.207D-03 0.679D-03 Coeff: -0.312D-02 0.338D-02 0.445D-01-0.350D+00 0.130D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=4.21D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216505604112172E-02 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216505604112172E-02 IErMin=12 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 2.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-07 0.846D-06-0.559D-05 0.398D-04-0.163D-03-0.136D-03 Coeff-Com: 0.141D-02-0.224D-02-0.156D-01 0.129D+00-0.666D+00 0.155D+01 Coeff: -0.838D-07 0.846D-06-0.559D-05 0.398D-04-0.163D-03-0.136D-03 Coeff: 0.141D-02-0.224D-02-0.156D-01 0.129D+00-0.666D+00 0.155D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.78D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216505604032591E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.01D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.216505604032591E-02 IErMin=13 ErrMin= 7.01D-09 ErrMax= 7.01D-09 EMaxC= 1.00D-01 BMatC= 3.88D-15 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-06 0.161D-05-0.330D-05 0.366D-06 0.285D-04 0.652D-04 Coeff-Com: -0.455D-03 0.653D-03 0.524D-02-0.428D-01 0.246D+00-0.844D+00 Coeff-Com: 0.164D+01 Coeff: -0.445D-06 0.161D-05-0.330D-05 0.366D-06 0.285D-04 0.652D-04 Coeff: -0.455D-03 0.653D-03 0.524D-02-0.428D-01 0.246D+00-0.844D+00 Coeff: 0.164D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=1.39D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.95D-09 MaxDP=1.39D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216505604033E-02 A.U. after 14 cycles Convg = 0.4947D-08 -V/T = 1.0000 KE=-1.438108984167D+02 PE=-1.113082023024D+03 EE= 5.987443376517D+02 Leave Link 502 at Tue Nov 10 14:34:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:34:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:34:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:34:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.59372889D-03 1.44566387D-02-6.46200178D-02 Cartesian Forces: Max 0.022280450 RMS 0.008855368 Leave Link 716 at Tue Nov 10 14:34:24 2009, MaxMem= 104857600 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 Tue Nov 10 14:34:24 2009, MaxMem= 104857600 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 202.8106135775 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 Tue Nov 10 14:34:25 2009, MaxMem= 104857600 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 6.432D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:34:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:34:25 2009, MaxMem= 104857600 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= -231.070989230421 Leave Link 401 at Tue Nov 10 14:34:26 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:34:27 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000289 CU -0.000594 UV -0.000341 TOTAL -230.762236 ITN= 1 MaxIt= 64 E= -230.7610114984 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7623131098 DE=-1.30D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7626753210 DE=-3.62D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7627428432 DE=-6.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7627552916 DE=-1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7627596920 DE=-4.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7627626026 DE=-2.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7627630714 DE=-4.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7627632282 DE=-1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7627633004 DE=-7.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7627633373 DE=-3.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7627633572 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7627633681 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7627633743 DE=-6.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7627633778 ( 1) 0.9356894 ( 3)-0.1593435 ( 31)-0.1501115 ( 17) 0.1398769 ( 13)-0.1185512 ( 36)-0.1140314 ( 64)-0.1138034 ( 60)-0.0424190 ( 29)-0.0413019 ( 101)-0.0401538 ( 67) 0.0348320 ( 42) 0.0347729 ( 69)-0.0346350 ( 40)-0.0332193 ( 11)-0.0321487 ( 14)-0.0318677 ( 78) 0.0316184 ( 105) 0.0276370 ( 142) 0.0267482 ( 135) 0.0150009 ( 171) 0.0147884 ( 57) 0.0138260 ( 53)-0.0135335 ( 160) 0.0129497 ( 50) 0.0114009 ( 51)-0.0110906 ( 91)-0.0110293 ( 145)-0.0108765 ( 84) 0.0108697 ( 116)-0.0103644 ( 163)-0.0102054 ( 98) 0.0096820 ( 133) 0.0089376 ( 110) 0.0079800 ( 131)-0.0076664 ( 146) 0.0072435 ( 122) 0.0071294 ( 55) 0.0068206 ( 46)-0.0065808 ( 126)-0.0064499 ( 93) 0.0063271 ( 121) 0.0059268 ( 82)-0.0058602 ( 175)-0.0051577 ( 128)-0.0041826 ( 119) 0.0038338 ( 21)-0.0033014 ( 70)-0.0030891 ( 71) 0.0029116 ( 39) 0.0023787 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195709D+01 2 -0.174492D-06 0.189525D+01 3 0.102388D-06 0.921632D-07 0.188941D+01 4 0.174837D-06 -0.932570D-06 0.369261D-07 0.111860D+00 5 0.274823D-06 0.268792D-06 -0.896950D-06 0.115819D-06 0.105949D+00 6 -0.195235D-06 -0.310134D-06 -0.969306D-06 -0.918099D-07 -0.195865D-06 6 6 0.404385D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:35:07 2009, MaxMem= 104857600 cpu: 39.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:35:07 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432710 TIMES. Leave Link 702 at Tue Nov 10 14:35:11 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 874572 KCalc= 0 KAssym= 607662 1 0 176692 411534 46266 765 2 0 72316 266487 46788 1020 3 0 3064 18597 4881 135 4 0 99138 175549 30108 780 5 0 24126 59309 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:35:22 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91624496D-02 3.22714188D-02-7.79553989D-02 Cartesian Forces: Max 0.017713777 RMS 0.003431114 Leave Link 716 at Tue Nov 10 14:35:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:23 2009, MaxMem= 104857600 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= 85.828363201 ECS= 2.305471898 EG= 0.203980065 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.337815163 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 119.6222369981 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 Tue Nov 10 14:35:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:35:23 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.495157573553229E-01 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.495157573553229E-01 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-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=1.38D-03 MaxDP=9.56D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.478176399109600E-01 Delta-E= -0.001698117444 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.478176399109600E-01 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-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= 0.364 Goal= None Shift= 0.000 RMSDP=9.83D-04 MaxDP=6.70D-03 DE=-1.70D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.473998472222092E-01 Delta-E= -0.000417792689 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.473998472222092E-01 IErMin= 3 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 7.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.241D+00-0.857D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D+00-0.854D+00 0.161D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=1.73D-03 DE=-4.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.473714819923430E-01 Delta-E= -0.000028365230 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.473714819923430E-01 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 9.44D-08 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.423D+00-0.864D+00 0.156D+01 Coeff: -0.117D+00 0.423D+00-0.864D+00 0.156D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=3.59D-04 DE=-2.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.473706059947574E-01 Delta-E= -0.000000875998 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.473706059947574E-01 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 9.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-01-0.243D+00 0.506D+00-0.108D+01 0.175D+01 Coeff: 0.669D-01-0.243D+00 0.506D+00-0.108D+01 0.175D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.95D-04 DE=-8.76D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.473704210381243E-01 Delta-E= -0.000000184957 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.473704210381243E-01 IErMin= 6 ErrMin= 8.02D-06 ErrMax= 8.02D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.780D-01-0.166D+00 0.416D+00-0.124D+01 0.193D+01 Coeff: -0.213D-01 0.780D-01-0.166D+00 0.416D+00-0.124D+01 0.193D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.29D-04 DE=-1.85D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.473703728489454E-01 Delta-E= -0.000000048189 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.473703728489454E-01 IErMin= 7 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.496D-03-0.700D-03-0.855D-02 0.189D+00-0.636D+00 Coeff-Com: 0.146D+01 Coeff: -0.195D-03 0.496D-03-0.700D-03-0.855D-02 0.189D+00-0.636D+00 Coeff: 0.146D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=3.13D-05 DE=-4.82D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.473703703825237E-01 Delta-E= -0.000000002466 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.473703703825237E-01 IErMin= 8 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.277D-02 0.579D-02-0.114D-01-0.135D-01 0.118D+00 Coeff-Com: -0.450D+00 0.135D+01 Coeff: 0.772D-03-0.277D-02 0.579D-02-0.114D-01-0.135D-01 0.118D+00 Coeff: -0.450D+00 0.135D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=3.44D-06 DE=-2.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.473703703186033E-01 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.473703703186033E-01 IErMin= 9 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 5.62D-13 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.106D-02-0.224D-02 0.451D-02 0.364D-02-0.406D-01 Coeff-Com: 0.166D+00-0.635D+00 0.150D+01 Coeff: -0.297D-03 0.106D-02-0.224D-02 0.451D-02 0.364D-02-0.406D-01 Coeff: 0.166D+00-0.635D+00 0.150D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=5.21D-07 DE=-6.39D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.473703703146384E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.473703703146384E-01 IErMin=10 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 5.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.402D-03 0.849D-03-0.175D-02-0.114D-02 0.149D-01 Coeff-Com: -0.628D-01 0.244D+00-0.700D+00 0.151D+01 Coeff: 0.112D-03-0.402D-03 0.849D-03-0.175D-02-0.114D-02 0.149D-01 Coeff: -0.628D-01 0.244D+00-0.700D+00 0.151D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.05D-07 DE=-3.96D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.473703703145532E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.78D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.473703703145532E-01 IErMin=11 ErrMin= 5.78D-09 ErrMax= 5.78D-09 EMaxC= 1.00D-01 BMatC= 1.96D-15 BMatP= 2.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.788D-04-0.167D-03 0.358D-03 0.804D-04-0.247D-02 Coeff-Com: 0.111D-01-0.459D-01 0.154D+00-0.536D+00 0.142D+01 Coeff: -0.219D-04 0.788D-04-0.167D-03 0.358D-03 0.804D-04-0.247D-02 Coeff: 0.111D-01-0.459D-01 0.154D+00-0.536D+00 0.142D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=8.16D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.11D-09 MaxDP=8.16D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.473703703146E-01 A.U. after 12 cycles Convg = 0.8109D-08 -V/T = 1.0010 KE=-4.957338843125D+01 PE=-1.688153124360D+02 EE= 9.881383423953D+01 Leave Link 502 at Tue Nov 10 14:35:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:35:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.18922379D-02 3.39024710D-02-8.77718734D-02 Cartesian Forces: Max 0.030784803 RMS 0.007560137 Leave Link 716 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 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: 0.047370370315 ONIOM: gridpoint 2 method: high system: model energy: -230.762763377788 ONIOM: gridpoint 3 method: low system: real energy: 0.002165056040 ONIOM: extrapolated energy = -230.807968692063 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.43235172D-02 1.28255865D-02-5.48035433D-02 ONIOM: Dipole moment (Debye): X= -0.0364 Y= 0.0326 Z= -0.1393 Tot= 0.1476 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.43235172D-02 1.28255865D-02-5.48035433D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007929836 0.015593379 -0.000636477 2 1 0.001508199 -0.008234299 0.001364887 3 1 -0.007857223 -0.001665627 -0.003248405 4 6 0.020350705 -0.005788955 0.002844825 5 1 -0.003380892 0.006626279 -0.000965505 6 1 -0.007395391 -0.002387077 -0.000370392 7 6 -0.007496997 -0.003371098 0.006362774 8 1 -0.001057352 -0.002497104 -0.007236806 9 1 -0.000153148 0.002688200 -0.004322404 10 6 0.015576917 0.010411332 -0.008474347 11 1 0.011619450 -0.005243827 0.009609076 12 1 -0.002139691 0.001740150 0.006810016 13 6 -0.000156783 -0.010842715 0.022268936 14 1 0.004154781 0.005224755 -0.002517175 15 1 -0.001152053 -0.002578776 -0.003035109 16 6 -0.013430418 -0.016924459 -0.007330691 17 1 0.001875991 0.004998079 -0.003945557 18 1 0.000725331 0.001091653 0.004862723 19 6 0.006505650 0.017351564 -0.004256931 20 1 -0.013164530 -0.003621915 -0.009282394 21 1 -0.000981056 -0.004568750 -0.002597604 22 6 -0.008663157 0.018681047 0.002152810 23 1 0.005479335 -0.009288828 -0.000082549 24 1 0.004516074 -0.000525962 -0.000814259 25 6 -0.019313329 -0.004557657 -0.012035105 26 1 0.002703851 0.000915047 0.006794997 27 1 0.006696062 0.001946652 0.001792908 28 6 0.001285020 -0.021090401 -0.012866749 29 1 0.001176027 0.000513353 0.004763409 30 1 -0.000279070 0.009258303 0.003402781 31 6 0.004920381 0.007384570 0.009322342 32 6 -0.003948454 0.001452789 0.002870325 33 6 -0.005294853 -0.003199093 -0.005320010 34 6 0.004322931 0.002815361 0.002434191 35 1 0.002293225 -0.000350135 -0.002569963 36 6 -0.000615007 -0.001174788 0.006827777 37 1 0.000869698 0.001217640 -0.002302030 38 6 -0.009701379 -0.002092424 0.002276550 39 1 0.001538908 -0.000577920 -0.001126371 40 1 0.000132412 0.000671657 -0.001424495 ------------------------------------------------------------------- Cartesian Forces: Max 0.022268936 RMS 0.007245231 Leave Link 716 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026214611 RMS 0.004726771 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47268D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.51D-02 DEPred=-4.63D-02 R= 9.75D-01 SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6221D+00 Trust test= 9.75D-01 RLast= 5.41D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00239 0.00246 0.00272 0.00393 Eigenvalues --- 0.00454 0.00567 0.01054 0.01456 0.01660 Eigenvalues --- 0.01789 0.01885 0.01944 0.01986 0.02272 Eigenvalues --- 0.02359 0.02429 0.02447 0.02885 0.02898 Eigenvalues --- 0.03131 0.03162 0.03339 0.03490 0.03903 Eigenvalues --- 0.04153 0.04656 0.04699 0.04708 0.04775 Eigenvalues --- 0.04874 0.04924 0.05104 0.05144 0.05478 Eigenvalues --- 0.05704 0.06579 0.07037 0.07848 0.08009 Eigenvalues --- 0.08025 0.08508 0.09228 0.09298 0.09323 Eigenvalues --- 0.09533 0.09609 0.10122 0.10335 0.10855 Eigenvalues --- 0.11903 0.12149 0.12538 0.12842 0.13085 Eigenvalues --- 0.13223 0.13903 0.15141 0.15939 0.15943 Eigenvalues --- 0.15973 0.15994 0.18011 0.20186 0.21861 Eigenvalues --- 0.21993 0.22177 0.22467 0.22735 0.23015 Eigenvalues --- 0.23655 0.24191 0.24809 0.25831 0.26714 Eigenvalues --- 0.26766 0.27104 0.27493 0.28040 0.28404 Eigenvalues --- 0.29277 0.30058 0.30580 0.35792 0.37056 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37412 0.39735 0.41213 0.41921 Eigenvalues --- 0.44189 0.47029 0.48305 0.507211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96201266D-02 EMin= 2.30223906D-03 Quartic linear search produced a step of -0.01074. Iteration 1 RMS(Cart)= 0.08462350 RMS(Int)= 0.00209559 Iteration 2 RMS(Cart)= 0.00385893 RMS(Int)= 0.00041577 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00041574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10487 0.00603 -0.00041 0.01948 0.01907 2.12393 R2 2.10302 0.00591 -0.00038 0.01809 0.01770 2.12072 R3 2.91119 -0.00592 0.00097 -0.05113 -0.05010 2.86109 R4 2.80633 -0.00755 0.00079 -0.04346 -0.04240 2.76393 R5 2.09523 0.00593 -0.00036 0.01839 0.01803 2.11326 R6 2.10029 0.00587 -0.00036 0.01762 0.01725 2.11754 R7 2.92298 -0.00076 0.00161 -0.06756 -0.06582 2.85716 R8 2.10405 0.00576 -0.00039 0.01814 0.01775 2.12180 R9 2.10060 0.00461 -0.00037 0.01481 0.01444 2.11504 R10 2.84349 0.01098 0.00066 0.01666 0.01711 2.86060 R11 2.08856 0.01072 -0.00046 0.03568 0.03523 2.12378 R12 2.10536 0.00599 -0.00051 0.02346 0.02295 2.12831 R13 2.90254 -0.01508 0.00040 -0.06190 -0.06139 2.84115 R14 2.09671 0.00530 -0.00034 0.01595 0.01560 2.11232 R15 2.10029 0.00341 -0.00034 0.01061 0.01027 2.11056 R16 2.95929 -0.02621 0.00047 -0.11303 -0.11276 2.84653 R17 2.09971 0.00455 -0.00036 0.01426 0.01390 2.11361 R18 2.09955 0.00379 -0.00038 0.01309 0.01271 2.11226 R19 2.90072 -0.01786 0.00033 -0.07813 -0.07772 2.82300 R20 2.08332 0.00895 -0.00056 0.03693 0.03637 2.11969 R21 2.11191 0.00443 -0.00042 0.01492 0.01449 2.12640 R22 2.87429 0.00221 0.00100 -0.03584 -0.03502 2.83927 R23 2.10890 0.00791 -0.00045 0.02505 0.02459 2.13349 R24 2.10273 0.00445 -0.00038 0.01472 0.01434 2.11707 R25 2.89397 0.00022 0.00098 -0.03517 -0.03456 2.85941 R26 2.10509 0.00506 -0.00039 0.01612 0.01573 2.12082 R27 2.10513 0.00534 -0.00039 0.01696 0.01657 2.12170 R28 2.90319 -0.00676 0.00048 -0.03777 -0.03750 2.86569 R29 2.10350 0.00477 -0.00038 0.01539 0.01501 2.11851 R30 2.11658 0.00690 -0.00048 0.02245 0.02197 2.13855 R31 2.81633 -0.01227 0.00045 -0.04655 -0.04597 2.77037 R32 2.65864 -0.00316 0.00018 -0.01837 -0.01810 2.64054 R33 2.66097 0.00113 -0.00034 0.01476 0.01418 2.67515 R34 2.66062 -0.00679 0.00007 -0.01434 -0.01405 2.64656 R35 2.03048 0.00098 -0.00005 0.00320 0.00315 2.03364 R36 2.63181 -0.00440 -0.00017 -0.00670 -0.00688 2.62492 R37 2.03288 0.00037 -0.00004 0.00107 0.00103 2.03390 R38 2.65193 -0.00170 0.00009 -0.00047 -0.00025 2.65169 R39 2.03050 0.00078 -0.00004 0.00243 0.00239 2.03289 R40 2.66047 -0.00023 0.00007 -0.01392 -0.01362 2.64685 R41 2.03119 0.00065 -0.00006 0.00284 0.00278 2.03397 A1 1.91819 -0.00240 0.00002 -0.02186 -0.02137 1.89683 A2 1.83893 0.00234 -0.00044 0.04673 0.04642 1.88535 A3 1.92860 0.00060 0.00016 -0.01731 -0.01666 1.91194 A4 1.93633 0.00069 0.00044 -0.04064 -0.03977 1.89656 A5 1.85925 0.00430 -0.00041 0.04694 0.04603 1.90529 A6 1.98326 -0.00569 0.00024 -0.01682 -0.01661 1.96665 A7 1.87993 -0.00047 -0.00029 0.02375 0.02305 1.90298 A8 1.90469 -0.00408 -0.00015 -0.03226 -0.03245 1.87224 A9 2.00534 0.00846 0.00060 0.03351 0.03442 2.03976 A10 1.91814 -0.00038 0.00003 -0.02342 -0.02318 1.89495 A11 1.91949 -0.00300 0.00010 -0.02388 -0.02413 1.89536 A12 1.83548 -0.00079 -0.00029 0.01886 0.01835 1.85383 A13 1.88932 -0.00110 -0.00009 0.01712 0.01649 1.90581 A14 1.87909 -0.00430 -0.00021 -0.01706 -0.01771 1.86138 A15 1.95316 0.00929 0.00107 -0.00217 -0.00081 1.95236 A16 1.92147 -0.00050 0.00005 -0.02834 -0.02796 1.89351 A17 1.87479 -0.00136 -0.00034 0.03846 0.03734 1.91214 A18 1.94551 -0.00202 -0.00047 -0.00802 -0.00841 1.93710 A19 1.77021 0.00965 0.00031 0.07239 0.07173 1.84194 A20 1.89420 0.00156 -0.00024 0.02292 0.02286 1.91706 A21 2.11946 -0.00575 0.00074 -0.07901 -0.07780 2.04166 A22 1.95351 -0.00255 0.00018 -0.03508 -0.03589 1.91762 A23 1.88974 -0.00593 -0.00057 -0.01781 -0.01658 1.87316 A24 1.83806 0.00269 -0.00039 0.03221 0.03224 1.87030 A25 1.87484 0.00629 0.00034 0.03423 0.03427 1.90910 A26 1.94747 0.00371 0.00012 -0.00668 -0.00630 1.94117 A27 1.93147 -0.01489 -0.00108 -0.02767 -0.02904 1.90242 A28 1.90512 -0.00276 -0.00005 0.00169 0.00156 1.90669 A29 1.92010 0.00230 0.00044 -0.01496 -0.01386 1.90624 A30 1.88492 0.00539 0.00022 0.01306 0.01297 1.89790 A31 1.91703 0.00364 0.00036 0.00707 0.00867 1.92570 A32 1.87500 0.00391 0.00010 0.01821 0.01732 1.89231 A33 1.94138 -0.01347 -0.00068 -0.06297 -0.06438 1.87700 A34 1.90863 -0.00262 -0.00005 -0.00185 -0.00220 1.90643 A35 1.87097 0.00599 0.00018 0.05069 0.05103 1.92200 A36 1.95094 0.00261 0.00010 -0.01089 -0.01080 1.94013 A37 1.89303 -0.00334 -0.00034 -0.01863 -0.01819 1.87484 A38 1.84370 0.00261 -0.00035 0.02114 0.02078 1.86448 A39 2.15803 -0.00834 0.00026 -0.04353 -0.04270 2.11532 A40 1.93050 -0.00415 0.00007 -0.03896 -0.03930 1.89119 A41 1.77777 0.00992 0.00040 0.06353 0.06361 1.84139 A42 1.85663 0.00300 -0.00003 0.01144 0.01144 1.86807 A43 1.79851 0.00072 0.00021 0.00736 0.00728 1.80579 A44 1.91647 -0.00236 -0.00056 0.00499 0.00478 1.92125 A45 2.10267 0.00547 0.00063 0.01163 0.01111 2.11379 A46 1.92333 -0.00171 0.00008 -0.03255 -0.03238 1.89095 A47 1.83370 -0.00024 -0.00024 0.02813 0.02771 1.86141 A48 1.88197 -0.00210 -0.00011 -0.02197 -0.02157 1.86040 A49 1.82706 0.00235 0.00011 0.00710 0.00720 1.83426 A50 1.89420 -0.00567 -0.00019 -0.01067 -0.01059 1.88360 A51 2.08297 0.00930 0.00018 0.05055 0.04919 2.13217 A52 1.92332 -0.00116 0.00008 -0.03542 -0.03567 1.88765 A53 1.90895 -0.00555 -0.00032 -0.01058 -0.01132 1.89763 A54 1.82610 0.00011 0.00013 -0.00765 -0.00736 1.81874 A55 1.90536 0.00258 0.00031 -0.02811 -0.02751 1.87784 A56 1.80945 -0.00210 -0.00002 0.01818 0.01768 1.82713 A57 2.09271 -0.00117 -0.00041 0.01979 0.01865 2.11136 A58 1.91277 -0.00227 0.00010 -0.02722 -0.02706 1.88572 A59 1.91214 -0.00155 -0.00017 0.00007 0.00023 1.91237 A60 1.82162 0.00428 0.00023 0.01593 0.01565 1.83727 A61 2.22142 -0.00962 0.00022 -0.04203 -0.04179 2.17963 A62 1.99680 0.00774 -0.00050 0.04107 0.04014 2.03694 A63 2.05992 0.00161 0.00030 -0.00236 -0.00220 2.05772 A64 2.08843 0.00078 -0.00016 -0.00163 -0.00172 2.08671 A65 2.10151 -0.00010 0.00010 -0.00070 -0.00119 2.10032 A66 2.09146 -0.00085 0.00005 -0.00049 -0.00099 2.09047 A67 2.10492 -0.00248 -0.00026 0.00676 0.00654 2.11146 A68 2.08894 0.00161 0.00010 -0.00108 -0.00123 2.08771 A69 2.08627 0.00054 0.00014 -0.00806 -0.00818 2.07808 A70 2.10151 -0.00200 -0.00028 0.00456 0.00444 2.10595 A71 2.08760 -0.00005 0.00015 -0.00867 -0.00904 2.07856 A72 2.09122 0.00168 0.00012 0.00083 0.00040 2.09162 A73 2.09507 -0.00104 0.00003 -0.01133 -0.01101 2.08406 A74 2.08146 0.00065 -0.00009 0.01160 0.01080 2.09226 A75 2.10562 0.00025 0.00006 -0.00240 -0.00304 2.10259 A76 2.11472 -0.00265 -0.00005 -0.00193 -0.00240 2.11231 A77 2.10468 0.00034 -0.00007 -0.00596 -0.00749 2.09719 A78 2.06319 0.00218 0.00013 0.00555 0.00527 2.06846 D1 -3.10768 0.00038 -0.00017 0.00812 0.00766 -3.10002 D2 1.09376 0.00339 0.00004 0.04056 0.04051 1.13427 D3 -0.96209 0.00189 0.00014 0.01804 0.01877 -0.94332 D4 1.10040 0.00149 -0.00015 0.02801 0.02787 1.12827 D5 -0.98134 0.00450 0.00006 0.06046 0.06072 -0.92063 D6 -3.03720 0.00301 0.00016 0.03793 0.03898 -2.99822 D7 -0.99393 -0.00063 -0.00013 0.00847 0.00839 -0.98555 D8 -3.07568 0.00238 0.00008 0.04092 0.04124 -3.03445 D9 1.15165 0.00089 0.00018 0.01839 0.01950 1.17115 D10 -0.41561 0.00717 -0.00003 0.11566 0.11557 -0.30003 D11 2.68828 0.00299 0.00010 0.04148 0.04203 2.73031 D12 1.66737 0.00718 -0.00016 0.10784 0.10770 1.77507 D13 -1.51192 0.00301 -0.00003 0.03365 0.03415 -1.47778 D14 -2.47835 0.00751 0.00025 0.07923 0.07906 -2.39928 D15 0.62554 0.00334 0.00038 0.00504 0.00551 0.63106 D16 1.12395 0.00217 -0.00017 0.02263 0.02309 1.14704 D17 -3.08250 -0.00141 -0.00027 -0.01108 -0.01091 -3.09341 D18 -0.93879 -0.00094 -0.00033 -0.03418 -0.03370 -0.97249 D19 -3.03500 0.00528 -0.00004 0.05936 0.05944 -2.97556 D20 -0.95826 0.00171 -0.00014 0.02566 0.02544 -0.93282 D21 1.18545 0.00217 -0.00020 0.00255 0.00265 1.18810 D22 -0.97060 0.00288 -0.00012 0.03031 0.03018 -0.94042 D23 1.10614 -0.00069 -0.00022 -0.00340 -0.00382 1.10232 D24 -3.03334 -0.00023 -0.00028 -0.02651 -0.02661 -3.05995 D25 1.02309 0.00465 0.00016 0.07290 0.07425 1.09734 D26 -1.03650 0.00220 -0.00009 0.06796 0.06767 -0.96883 D27 3.11573 0.00144 0.00012 0.06283 0.06258 -3.10488 D28 -1.04828 0.00148 -0.00013 0.02898 0.02975 -1.01853 D29 -3.10787 -0.00097 -0.00037 0.02405 0.02316 -3.08470 D30 1.04436 -0.00172 -0.00016 0.01891 0.01807 1.06243 D31 3.12861 0.00418 0.00028 0.04389 0.04539 -3.10918 D32 1.06903 0.00173 0.00003 0.03896 0.03881 1.10783 D33 -1.06194 0.00097 0.00024 0.03382 0.03372 -1.02822 D34 1.22288 0.00139 -0.00021 0.02416 0.02390 1.24678 D35 -0.86455 -0.00138 -0.00045 0.00433 0.00366 -0.86089 D36 -2.96394 -0.00058 -0.00010 0.01102 0.01069 -2.95325 D37 -3.02682 0.00554 0.00021 0.05368 0.05460 -2.97222 D38 1.16894 0.00276 -0.00003 0.03384 0.03436 1.20329 D39 -0.93046 0.00357 0.00032 0.04054 0.04139 -0.88907 D40 -0.93454 0.00100 -0.00004 0.02103 0.02124 -0.91329 D41 -3.02196 -0.00177 -0.00028 0.00119 0.00100 -3.02096 D42 1.16183 -0.00097 0.00007 0.00789 0.00803 1.16986 D43 -3.13915 0.00126 -0.00049 0.02057 0.02013 -3.11902 D44 -1.06476 0.00243 -0.00028 0.03294 0.03283 -1.03193 D45 1.07553 -0.00011 -0.00050 -0.00764 -0.00803 1.06751 D46 -1.07008 0.00125 -0.00048 0.03632 0.03599 -1.03409 D47 1.00431 0.00242 -0.00027 0.04869 0.04870 1.05300 D48 -3.13858 -0.00012 -0.00049 0.00811 0.00783 -3.13075 D49 1.00768 0.00245 -0.00013 0.03758 0.03756 1.04524 D50 3.08207 0.00362 0.00008 0.04996 0.05026 3.13233 D51 -1.06082 0.00107 -0.00014 0.00937 0.00940 -1.05142 D52 -1.04274 0.00672 0.00028 0.08914 0.08914 -0.95360 D53 1.02734 0.00160 0.00003 0.04560 0.04516 1.07250 D54 -3.11700 0.00207 -0.00016 0.04937 0.04863 -3.06837 D55 -3.13873 0.00636 0.00014 0.08536 0.08613 -3.05260 D56 -1.06865 0.00124 -0.00011 0.04182 0.04215 -1.02650 D57 1.07019 0.00171 -0.00030 0.04559 0.04562 1.11581 D58 1.05316 0.00422 0.00002 0.06167 0.06215 1.11531 D59 3.12324 -0.00090 -0.00023 0.01814 0.01817 3.14141 D60 -1.02110 -0.00043 -0.00042 0.02190 0.02164 -0.99946 D61 3.05350 0.00230 0.00035 0.03142 0.03155 3.08505 D62 -1.18071 -0.00035 0.00030 -0.00001 0.00015 -1.18055 D63 1.02054 -0.00096 0.00011 -0.01683 -0.01679 1.00375 D64 0.92591 0.00332 0.00026 0.02765 0.02832 0.95423 D65 2.97489 0.00067 0.00021 -0.00378 -0.00308 2.97181 D66 -1.10706 0.00006 0.00002 -0.02060 -0.02002 -1.12708 D67 -1.09669 0.00254 0.00002 0.03930 0.03917 -1.05752 D68 0.95229 -0.00012 -0.00003 0.00786 0.00777 0.96006 D69 -3.12966 -0.00073 -0.00022 -0.00896 -0.00917 -3.13883 D70 2.62860 0.00295 0.00086 0.02096 0.02200 2.65060 D71 -1.60099 0.00015 0.00092 -0.02133 -0.02028 -1.62127 D72 0.48648 0.00210 0.00106 -0.00493 -0.00400 0.48248 D73 0.61373 -0.00096 0.00039 -0.01724 -0.01682 0.59691 D74 2.66732 -0.00376 0.00045 -0.05952 -0.05910 2.60822 D75 -1.52839 -0.00180 0.00059 -0.04313 -0.04282 -1.57121 D76 -1.43750 0.00213 0.00046 0.01643 0.01703 -1.42047 D77 0.61609 -0.00067 0.00053 -0.02585 -0.02525 0.59085 D78 2.70357 0.00128 0.00067 -0.00946 -0.00897 2.69460 D79 2.72066 0.00426 0.00038 0.01794 0.01816 2.73882 D80 -1.52500 0.00174 0.00063 -0.01663 -0.01620 -1.54120 D81 0.49538 0.00498 0.00068 0.02830 0.02896 0.52434 D82 0.61938 -0.00104 0.00037 -0.01995 -0.01944 0.59995 D83 2.65691 -0.00357 0.00061 -0.05451 -0.05380 2.60311 D84 -1.60590 -0.00033 0.00067 -0.00959 -0.00864 -1.61454 D85 -1.44075 0.00293 0.00036 0.03052 0.03073 -1.41002 D86 0.59678 0.00041 0.00060 -0.00404 -0.00363 0.59314 D87 2.61716 0.00365 0.00066 0.04088 0.04152 2.65868 D88 0.51591 0.00434 0.00030 0.01364 0.01388 0.52979 D89 -2.51484 0.00708 0.00009 0.04939 0.04947 -2.46537 D90 -1.70626 0.00316 0.00037 0.03692 0.03729 -1.66896 D91 1.54618 0.00590 0.00017 0.07267 0.07288 1.61906 D92 2.52994 0.00424 0.00022 0.06002 0.06033 2.59027 D93 -0.50081 0.00698 0.00001 0.09577 0.09592 -0.40489 D94 -2.77568 0.00382 0.00032 0.02783 0.02739 -2.74829 D95 0.30178 0.00067 0.00031 -0.02289 -0.02312 0.27866 D96 0.25155 0.00130 0.00049 -0.00679 -0.00627 0.24527 D97 -2.95417 -0.00185 0.00049 -0.05751 -0.05678 -3.01095 D98 2.77878 -0.00571 -0.00043 -0.02361 -0.02473 2.75406 D99 -0.27834 -0.00114 -0.00023 0.00952 0.00877 -0.26956 D100 -0.26293 -0.00242 -0.00062 0.01166 0.01125 -0.25168 D101 2.96313 0.00215 -0.00041 0.04480 0.04474 3.00788 D102 -0.00272 0.00178 0.00013 -0.00089 -0.00092 -0.00364 D103 3.05761 -0.00337 -0.00010 -0.04733 -0.04722 3.01040 D104 -3.08056 0.00488 0.00014 0.04954 0.04931 -3.03125 D105 -0.02022 -0.00027 -0.00010 0.00310 0.00301 -0.01721 D106 0.02243 0.00094 0.00014 -0.01184 -0.01183 0.01060 D107 -3.07074 0.00427 0.00021 0.03831 0.03856 -3.03218 D108 3.07968 -0.00357 -0.00007 -0.04459 -0.04482 3.03486 D109 -0.01349 -0.00024 0.00000 0.00556 0.00557 -0.00792 D110 2.86694 -0.00762 -0.00042 -0.07399 -0.07424 2.79270 D111 -0.23783 -0.00351 -0.00055 -0.00129 -0.00160 -0.23943 D112 -0.19323 -0.00237 -0.00019 -0.02702 -0.02715 -0.22038 D113 2.98519 0.00174 -0.00032 0.04569 0.04548 3.03067 D114 -2.87691 0.00618 0.00033 0.07737 0.07744 -2.79947 D115 0.22808 0.00203 0.00046 0.00519 0.00557 0.23364 D116 0.21559 0.00282 0.00026 0.02690 0.02713 0.24272 D117 -2.96261 -0.00133 0.00038 -0.04528 -0.04474 -3.00736 Item Value Threshold Converged? Maximum Force 0.026215 0.000450 NO RMS Force 0.004727 0.000300 NO Maximum Displacement 0.351759 0.001800 NO RMS Displacement 0.084787 0.001200 NO Predicted change in Energy=-1.923883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.081312 1.151598 1.451345 2 1 0 0.367895 0.263857 0.928502 3 1 0 -1.107012 0.874728 1.812871 4 6 0 -0.209465 2.273685 0.442999 5 1 0 -0.614938 3.180704 0.956296 6 1 0 -0.947923 1.941991 -0.331793 7 6 0 1.043495 2.664189 -0.307715 8 1 0 1.361513 1.810741 -0.964364 9 1 0 0.769246 3.531111 -0.960334 10 6 0 2.172985 3.028827 0.631847 11 1 0 2.395182 2.092869 1.212937 12 1 0 1.838759 3.844434 1.332932 13 6 0 3.461804 3.483220 0.005036 14 1 0 3.322202 4.501934 -0.433357 15 1 0 3.791512 2.779334 -0.796973 16 6 0 4.529259 3.542071 1.066199 17 1 0 5.493701 3.900814 0.627861 18 1 0 4.198335 4.254994 1.860942 19 6 0 4.695636 2.162486 1.614565 20 1 0 3.685843 1.812437 1.955112 21 1 0 5.027229 1.510024 0.759863 22 6 0 5.624237 1.888374 2.763477 23 1 0 5.472766 0.788289 2.967201 24 1 0 6.686841 2.044922 2.444969 25 6 0 5.460709 2.601176 4.088145 26 1 0 5.870979 1.891396 4.854579 27 1 0 6.113710 3.514360 4.072035 28 6 0 4.116679 3.113180 4.568852 29 1 0 4.166440 3.198959 5.685523 30 1 0 4.037508 4.157550 4.140249 31 6 0 2.871750 2.442084 4.182873 32 6 0 2.749396 1.075513 3.918291 33 6 0 1.762743 3.274074 3.896705 34 6 0 1.689992 0.617496 3.125015 35 1 0 3.518467 0.390443 4.230245 36 6 0 0.713664 2.820626 3.107225 37 1 0 1.778940 4.305881 4.202516 38 6 0 0.749863 1.516218 2.598266 39 1 0 1.669899 -0.415306 2.824718 40 1 0 -0.070785 3.498103 2.817129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123938 0.000000 3 H 1.122238 1.824999 0.000000 4 C 1.514022 2.146734 2.153884 0.000000 5 H 2.155714 3.078106 2.508662 1.118288 0.000000 6 H 2.134319 2.477066 2.400821 1.120555 1.817818 7 C 2.578258 2.783211 3.510518 1.511944 2.148235 8 H 2.889959 2.638763 3.831810 2.159389 3.077677 9 H 3.493097 3.795225 4.274035 2.123285 2.390026 10 C 3.045886 3.315331 4.097968 2.506386 2.810845 11 H 2.660047 2.745193 3.756215 2.722074 3.210931 12 H 3.309389 3.891984 4.210352 2.730285 2.569634 13 C 4.481288 4.559536 5.562965 3.890117 4.197171 14 H 5.134273 5.342648 6.149805 4.266822 4.379253 15 H 4.764790 4.585417 5.868079 4.219127 4.759397 16 C 5.207692 5.299301 6.280110 4.944966 5.158045 17 H 6.270334 6.292196 7.357368 5.933619 6.159700 18 H 5.302284 5.609892 6.290883 5.036352 5.013988 19 C 4.885465 4.775439 5.947131 5.044299 5.447227 20 H 3.857712 3.802737 4.885795 4.203886 4.622392 21 H 5.167572 4.826051 6.256304 5.301560 5.887598 22 C 5.900663 5.799597 6.873198 6.290085 6.622940 23 H 5.768674 5.521869 6.680826 6.392632 6.843065 24 H 6.898783 6.738022 7.906519 7.184654 7.538045 25 C 6.306186 6.432975 7.161875 6.748719 6.859870 26 H 6.896308 6.953194 7.679711 7.521967 7.676330 27 H 7.129443 7.311769 8.013134 7.395385 7.422524 28 C 5.584781 5.951821 6.316095 6.036799 5.953430 29 H 6.337455 6.758182 6.943254 6.891206 6.725139 30 H 5.764601 6.240371 6.531439 5.937624 5.721629 31 C 4.224592 4.648107 4.889178 4.848598 4.807635 32 C 3.755598 3.907579 4.398294 4.718911 4.952170 33 C 3.726288 4.451655 4.281906 4.101032 3.782603 34 C 2.494785 2.587986 3.100181 3.680231 4.072601 35 H 4.610862 4.565483 5.241497 5.638024 5.965680 36 C 2.481850 3.376901 2.962555 2.872179 2.553691 37 H 4.580282 5.389636 5.080545 4.713549 4.187436 38 C 1.462610 2.121891 2.115737 2.477749 2.707261 39 H 2.721779 2.398357 3.224789 4.054044 4.652180 40 H 2.715062 3.770902 2.994061 2.674869 1.964572 6 7 8 9 10 6 H 0.000000 7 C 2.118466 0.000000 8 H 2.398097 1.122807 0.000000 9 H 2.422610 1.119231 1.819469 0.000000 10 C 3.442366 1.513765 2.165666 2.181240 0.000000 11 H 3.685826 2.113256 2.426667 3.071696 1.123858 12 H 3.762472 2.171900 3.105035 2.549725 1.126251 13 C 4.683432 2.572323 2.854496 2.860786 1.503469 14 H 4.979719 2.930119 3.371764 2.781687 2.150675 15 H 4.835265 2.793605 2.621276 3.118645 2.173339 16 C 5.874875 3.848229 4.141896 4.271376 2.450328 17 H 6.800915 4.712630 4.896792 4.997951 3.433298 18 H 6.053267 4.145690 4.690872 4.499139 2.667621 19 C 5.973834 4.157524 4.229773 4.890785 2.842543 20 H 5.168995 3.581602 3.731736 4.467684 2.349335 21 H 6.089397 4.282751 4.062126 5.017398 3.235716 22 C 7.264769 5.569319 5.663360 6.335321 4.213742 23 H 7.310243 5.819151 5.779708 6.713546 4.621953 24 H 8.124692 6.309367 6.327520 6.987329 4.962900 25 C 7.812871 6.232122 6.554086 6.954261 4.789365 26 H 8.567289 7.109929 7.362193 7.907563 5.727162 27 H 8.469517 6.753672 7.130990 7.340866 5.253566 28 C 7.144103 5.781606 6.316943 6.477026 4.391478 29 H 7.996547 6.779208 7.349541 7.471188 5.435296 30 H 7.054246 5.565845 6.222985 6.090148 4.130296 31 C 5.934830 4.853579 5.401247 5.662074 3.666378 32 C 5.699488 4.826294 5.129045 5.809641 3.866316 33 C 5.196378 4.308878 5.092379 4.964265 3.299658 34 C 4.545591 4.048524 4.272558 5.101666 3.501955 35 H 6.570246 5.646990 5.801178 6.660640 4.660458 36 C 3.919147 3.434397 4.244693 4.129518 2.881053 37 H 5.795146 4.855741 5.752966 5.317402 3.812586 38 C 3.413064 3.138277 3.626733 4.089474 2.860081 39 H 4.730054 4.437095 4.405398 5.541841 4.113859 40 H 3.620299 3.420773 4.381593 3.869880 3.167046 11 12 13 14 15 11 H 0.000000 12 H 1.841734 0.000000 13 C 2.128330 2.127924 0.000000 14 H 3.061576 2.398477 1.117790 0.000000 15 H 2.541793 3.079640 1.116862 1.822037 0.000000 16 C 2.583796 2.720544 1.506317 2.151045 2.144166 17 H 3.634804 3.722755 2.165849 2.490570 2.487030 18 H 2.888954 2.452540 2.140677 2.468278 3.067179 19 C 2.336288 3.327163 2.420179 3.399018 2.648293 20 H 1.515015 2.815642 2.577694 3.615303 2.918909 21 H 2.733616 3.993021 2.629415 3.644505 2.358364 22 C 3.587867 4.494716 3.850799 4.727559 4.102377 23 H 3.775036 5.021640 4.481188 5.475389 4.578196 24 H 4.465259 5.289496 4.292183 5.063839 4.408228 25 C 4.233515 4.717564 4.630918 5.350708 5.165495 26 H 5.038185 5.698697 5.644121 6.424441 6.087089 27 H 4.901278 5.087911 4.855313 5.391325 5.444273 28 C 3.907269 4.024280 4.625388 5.251851 5.386025 29 H 4.936072 4.977929 5.731077 6.312779 6.506874 30 H 3.940723 3.579604 4.229201 4.641997 5.131876 31 C 3.028133 3.340033 4.345855 5.074985 5.075290 32 C 2.911944 3.896185 4.649532 5.568241 5.120813 33 C 2.999639 2.627550 4.251546 4.763297 5.137245 34 C 2.515960 3.694160 4.591945 5.514978 4.946910 35 H 3.642001 4.811018 5.236495 6.220295 5.572637 36 C 2.635424 2.337122 4.197009 4.708184 4.971682 37 H 3.770246 2.907064 4.596481 4.889930 5.601400 38 C 2.226821 2.864847 4.236574 4.972139 4.730194 39 H 3.068357 4.516561 5.134203 6.125717 5.274810 40 H 3.260231 2.443183 4.515227 4.804758 5.338137 16 17 18 19 20 16 C 0.000000 17 H 1.118475 0.000000 18 H 1.117759 1.823158 0.000000 19 C 1.493867 2.152272 2.164855 0.000000 20 H 2.119705 3.064517 2.497519 1.121690 0.000000 21 H 2.114481 2.439446 3.071530 1.125245 1.821919 22 C 2.610449 2.937313 2.906657 1.502477 2.101569 23 H 3.476683 3.893682 3.855648 2.078936 2.294842 24 H 2.966078 2.858286 3.379077 2.160622 3.049590 25 C 3.299248 3.696446 3.047809 2.626097 2.884803 26 H 4.344740 4.695237 4.164877 3.457255 3.631524 27 H 3.397985 3.520808 3.017638 3.142874 3.643137 28 C 3.552850 4.248290 2.939930 3.157027 2.951134 29 H 4.646236 5.275809 3.967826 4.234031 4.008664 30 H 3.173392 3.810942 2.287051 3.285193 3.224600 31 C 3.697426 4.651949 3.230764 3.162427 2.454002 32 C 4.169681 5.132296 4.054776 3.205700 2.296532 33 C 3.967013 4.999819 3.322446 3.878873 3.099110 34 C 4.566541 5.611075 4.595765 3.701669 2.603839 35 H 4.578826 5.403835 4.583729 3.371595 2.688180 36 C 4.386916 5.492068 3.969076 4.303171 3.343300 37 H 4.240771 5.171236 3.367348 4.449578 3.860617 38 C 4.553585 5.663284 4.465030 4.117578 3.020160 39 H 5.189331 6.170619 5.397551 4.155065 3.127792 40 H 4.922204 5.993211 4.439883 5.093996 4.206756 21 22 23 24 25 21 H 0.000000 22 C 2.124626 0.000000 23 H 2.364687 1.128996 0.000000 24 H 2.424873 1.120304 1.823686 0.000000 25 C 3.529303 1.513134 2.131483 2.124346 0.000000 26 H 4.198102 2.105612 2.222074 2.548612 1.122288 27 H 4.020981 2.143768 3.010470 2.266069 1.122753 28 C 4.231738 2.651842 3.131992 3.501112 1.516458 29 H 5.277839 3.518688 3.860970 4.264436 2.141050 30 H 4.406353 3.092309 3.845507 3.788949 2.109624 31 C 4.151123 3.146024 3.313334 4.211053 2.595572 32 C 3.918289 3.202975 2.898933 4.314383 3.115721 33 C 4.858860 4.256232 4.561510 5.278740 3.763562 34 C 4.186610 4.150196 3.789916 5.241041 4.368171 35 H 3.946312 2.971444 2.360688 3.995386 2.946157 36 C 5.082777 5.010089 5.176780 6.059632 4.852298 37 H 5.497277 4.764608 5.248219 5.682288 4.058882 38 C 4.655708 4.891351 4.792891 5.962443 5.058552 39 H 4.386591 4.576842 3.991333 5.600592 5.006561 40 H 5.845900 5.918394 6.172242 6.922120 5.746075 26 27 28 29 30 26 H 0.000000 27 H 1.818050 0.000000 28 C 2.156841 2.096642 0.000000 29 H 2.303398 2.548467 1.121065 0.000000 30 H 3.001222 2.174618 1.131670 1.823017 0.000000 31 C 3.122470 3.416485 1.466014 2.122978 2.074520 32 C 3.359551 4.158152 2.538657 3.104859 3.347753 33 C 4.439249 4.361124 2.453301 2.997211 2.452428 34 C 4.700518 5.371960 3.768543 4.399198 4.367323 35 H 2.859540 4.064380 2.808169 3.228849 3.803761 36 C 5.524003 5.529252 3.715165 4.325785 3.728598 37 H 4.795801 4.408374 2.649861 3.020718 2.264290 38 C 5.608702 5.910620 4.215323 4.902629 4.490318 39 H 5.204832 6.061810 4.634539 5.242121 5.314810 40 H 6.483615 6.310549 4.555387 5.125547 4.366187 31 32 33 34 35 31 C 0.000000 32 C 1.397316 0.000000 33 C 1.415626 2.409901 0.000000 34 C 2.417589 1.400501 2.767345 0.000000 35 H 2.151678 1.076154 3.392513 2.148583 0.000000 36 C 2.440829 2.801330 1.389050 2.409836 3.877355 37 H 2.160639 3.384944 1.076294 3.843579 4.284551 38 C 2.805461 2.436148 2.408719 1.403213 3.405275 39 H 3.384333 2.140971 3.843085 1.075762 2.458036 40 H 3.411590 3.877489 2.139508 3.390136 4.953501 36 37 38 39 40 36 C 0.000000 37 H 2.130835 0.000000 38 C 1.400653 3.378585 0.000000 39 H 3.386067 4.919332 2.151403 0.000000 40 H 1.076332 2.448118 2.156207 4.283084 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): 0.7877249 0.4766584 0.3632892 Leave Link 202 at Tue Nov 10 14:35:24 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:24 2009, MaxMem= 104857600 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= 568.116019787 ECS= 6.690266194 EG= 0.704884843 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 575.511170824 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 662.9510223322 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 Tue Nov 10 14:35:24 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:35:25 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:25 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.176839029780922E-01 DIIS: error= 9.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.176839029780922E-01 IErMin= 1 ErrMin= 9.65D-03 ErrMax= 9.65D-03 EMaxC= 1.00D-01 BMatC= 5.47D-03 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.65D-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=1.49D-03 MaxDP=1.73D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.352059010083394E-03 Delta-E= -0.018035961988 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.352059010083394E-03 IErMin= 2 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: -0.485D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.147D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.02D-04 MaxDP=1.12D-02 DE=-1.80D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375665118406232E-02 Delta-E= -0.003404592174 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375665118406232E-02 IErMin= 3 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 7.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: 0.165D+00-0.622D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D+00-0.618D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.34D-03 DE=-3.40D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.388687762028894E-02 Delta-E= -0.000130226436 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.388687762028894E-02 IErMin= 4 ErrMin= 8.96D-05 ErrMax= 8.96D-05 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.265D+00-0.703D+00 0.151D+01 Coeff: -0.682D-01 0.265D+00-0.703D+00 0.151D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.67D-04 DE=-1.30D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.389083639595356E-02 Delta-E= -0.000003958776 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.389083639595356E-02 IErMin= 5 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 5.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.749D-01 0.209D+00-0.604D+00 0.145D+01 Coeff: 0.191D-01-0.749D-01 0.209D+00-0.604D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=1.33D-04 DE=-3.96D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.389108160948126E-02 Delta-E= -0.000000245214 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.389108160948126E-02 IErMin= 6 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-03 0.317D-02-0.110D-01 0.651D-01-0.386D+00 0.133D+01 Coeff: -0.772D-03 0.317D-02-0.110D-01 0.651D-01-0.386D+00 0.133D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.22D-05 DE=-2.45D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.389110324306330E-02 Delta-E= -0.000000021634 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.389110324306330E-02 IErMin= 7 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.463D-02-0.121D-01 0.223D-01 0.407D-01-0.589D+00 Coeff-Com: 0.154D+01 Coeff: -0.119D-02 0.463D-02-0.121D-01 0.223D-01 0.407D-01-0.589D+00 Coeff: 0.154D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.07D-05 DE=-2.16D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.389110852540853E-02 Delta-E= -0.000000005282 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.389110852540853E-02 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.255D-02 0.695D-02-0.182D-01 0.321D-01 0.103D+00 Coeff-Com: -0.853D+00 0.173D+01 Coeff: 0.655D-03-0.255D-02 0.695D-02-0.182D-01 0.321D-01 0.103D+00 Coeff: -0.853D+00 0.173D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=2.02D-05 DE=-5.28D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.389111008701093E-02 Delta-E= -0.000000001562 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.389111008701093E-02 IErMin= 9 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.192D-03 0.529D-03-0.141D-02 0.187D-02 0.174D-01 Coeff-Com: 0.103D-02-0.471D+00 0.145D+01 Coeff: 0.482D-04-0.192D-03 0.529D-03-0.141D-02 0.187D-02 0.174D-01 Coeff: 0.103D-02-0.471D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=9.12D-06 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.389111033337031E-02 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.389111033337031E-02 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-05-0.127D-04 0.219D-04 0.110D-03-0.150D-02 0.287D-02 Coeff-Com: 0.248D-01-0.519D-01-0.243D+00 0.127D+01 Coeff: 0.289D-05-0.127D-04 0.219D-04 0.110D-03-0.150D-02 0.287D-02 Coeff: 0.248D-01-0.519D-01-0.243D+00 0.127D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.43D-06 DE=-2.46D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.389111035508449E-02 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.389111035508449E-02 IErMin=11 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.543D-05 0.149D-04-0.805D-04 0.514D-03-0.192D-02 Coeff-Com: -0.119D-03 0.142D-01-0.160D-02-0.268D+00 0.126D+01 Coeff: 0.156D-05-0.543D-05 0.149D-04-0.805D-04 0.514D-03-0.192D-02 Coeff: -0.119D-03 0.142D-01-0.160D-02-0.268D+00 0.126D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.94D-07 DE=-2.17D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.389111035804035E-02 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.389111035804035E-02 IErMin=12 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-06-0.132D-05 0.314D-05 0.427D-05-0.743D-04 0.144D-03 Coeff-Com: 0.106D-02-0.419D-02-0.397D-04 0.593D-01-0.413D+00 0.136D+01 Coeff: 0.311D-06-0.132D-05 0.314D-05 0.427D-05-0.743D-04 0.144D-03 Coeff: 0.106D-02-0.419D-02-0.397D-04 0.593D-01-0.413D+00 0.136D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=8.63D-08 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.36D-09 MaxDP=8.63D-08 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.389111035804E-02 A.U. after 13 cycles Convg = 0.6362D-08 -V/T = 1.0000 KE=-1.439713532623D+02 PE=-1.122330025887D+03 EE= 6.033464657063D+02 Leave Link 502 at Tue Nov 10 14:35:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:35:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:35:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:35:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.15079585D-02 3.34571351D-02-1.24790310D-01 Cartesian Forces: Max 0.021852225 RMS 0.006922118 Leave Link 716 at Tue Nov 10 14:35:26 2009, MaxMem= 104857600 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 Tue Nov 10 14:35:26 2009, MaxMem= 104857600 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 203.3816575158 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 Tue Nov 10 14:35:26 2009, MaxMem= 104857600 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 6.473D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:35:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:35:26 2009, MaxMem= 104857600 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= -231.073874231707 Leave Link 401 at Tue Nov 10 14:35:27 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:35:29 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000455 CU -0.000664 UV -0.000427 TOTAL -230.761422 ITN= 1 MaxIt= 64 E= -230.7598757158 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7616714418 DE=-1.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7620488548 DE=-3.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7621253586 DE=-7.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7621737877 DE=-4.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7621846769 DE=-1.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7621880524 DE=-3.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7621892875 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7621897873 DE=-5.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7621900097 DE=-2.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7621901183 DE=-1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7621901761 DE=-5.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7621902089 DE=-3.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7621902285 DE=-1.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7621902404 DE=-1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7621902479 DE=-7.47D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7621902526 ( 1) 0.9361186 ( 3)-0.1597984 ( 31)-0.1483791 ( 17) 0.1394307 ( 13)-0.1182138 ( 36)-0.1138450 ( 64)-0.1133435 ( 60)-0.0424137 ( 29)-0.0410275 ( 101)-0.0400619 ( 42) 0.0348511 ( 69)-0.0347388 ( 67) 0.0346152 ( 40)-0.0330913 ( 11)-0.0323426 ( 14)-0.0319607 ( 78) 0.0312400 ( 105) 0.0275565 ( 142) 0.0264810 ( 135) 0.0149424 ( 171) 0.0146573 ( 160) 0.0128736 ( 57) 0.0120332 ( 53)-0.0117554 ( 145)-0.0108261 ( 116)-0.0102727 ( 163)-0.0101378 ( 50) 0.0099785 ( 98) 0.0096961 ( 51)-0.0096616 ( 91)-0.0095880 ( 84) 0.0093610 ( 133) 0.0088028 ( 110) 0.0080189 ( 70) 0.0074537 ( 71)-0.0073546 ( 146) 0.0071532 ( 131)-0.0066095 ( 122) 0.0061738 ( 39)-0.0059612 ( 35) 0.0058079 ( 77) 0.0057431 ( 55) 0.0056365 ( 65)-0.0056067 ( 126)-0.0055965 ( 93) 0.0054749 ( 46)-0.0053834 ( 121) 0.0051550 ( 175)-0.0051136 ( 82)-0.0050842 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195737D+01 2 -0.134322D-06 0.189667D+01 3 -0.148104D-06 -0.523826D-06 0.188944D+01 4 -0.147066D-06 -0.780481D-06 -0.166110D-06 0.111814D+00 5 0.161922D-06 -0.100336D-06 -0.600502D-06 -0.547684D-06 0.104509D+00 6 -0.128363D-07 -0.170985D-06 -0.275675D-07 0.144617D-06 -0.160865D-06 6 6 0.402055D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:36:13 2009, MaxMem= 104857600 cpu: 43.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:36:13 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435314 TIMES. Leave Link 702 at Tue Nov 10 14:36:17 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 878191 KCalc= 0 KAssym= 607718 1 0 178344 412254 46266 765 2 0 72912 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99360 175734 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:36:29 2009, MaxMem= 104857600 cpu: 11.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.44696522D-02 4.11417733D-02-1.28932826D-01 Cartesian Forces: Max 0.029898612 RMS 0.004599349 Leave Link 716 at Tue Nov 10 14:36:29 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:29 2009, MaxMem= 104857600 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= 86.008301789 ECS= 2.335520657 EG= 0.203417330 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.547239776 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 119.8316616106 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 Tue Nov 10 14:36:29 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:36:29 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.516396598804931E-01 DIIS: error= 3.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.516396598804931E-01 IErMin= 1 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-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=1.52D-03 MaxDP=8.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.496583741359586E-01 Delta-E= -0.001981285745 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.496583741359586E-01 IErMin= 2 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=6.72D-03 DE=-1.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.491380229820066E-01 Delta-E= -0.000520351154 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.491380229820066E-01 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 8.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.270D+00-0.834D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.831D+00 0.156D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=1.81D-03 DE=-5.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.491113956521758E-01 Delta-E= -0.000026627330 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.491113956521758E-01 IErMin= 4 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.422D+00-0.921D+00 0.163D+01 Coeff: -0.133D+00 0.422D+00-0.921D+00 0.163D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=3.25D-04 DE=-2.66D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.491102132621393E-01 Delta-E= -0.000001182390 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.491102132621393E-01 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-01-0.103D+00 0.232D+00-0.506D+00 0.134D+01 Coeff: 0.322D-01-0.103D+00 0.232D+00-0.506D+00 0.134D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.53D-05 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.491101636639257E-01 Delta-E= -0.000000049598 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.491101636639257E-01 IErMin= 6 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.196D-01-0.468D-01 0.140D+00-0.792D+00 0.168D+01 Coeff: -0.613D-02 0.196D-01-0.468D-01 0.140D+00-0.792D+00 0.168D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=5.28D-05 DE=-4.96D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.491101492698647E-01 Delta-E= -0.000000014394 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.491101492698647E-01 IErMin= 7 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.623D-02-0.124D-01 0.262D-02 0.265D+00-0.112D+01 Coeff-Com: 0.186D+01 Coeff: -0.197D-02 0.623D-02-0.124D-01 0.262D-02 0.265D+00-0.112D+01 Coeff: 0.186D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=3.57D-05 DE=-1.44D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.491101458023593E-01 Delta-E= -0.000000003468 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.491101458023593E-01 IErMin= 8 ErrMin= 6.11D-07 ErrMax= 6.11D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.556D-02 0.119D-01-0.165D-01-0.663D-01 0.476D+00 Coeff-Com: -0.115D+01 0.175D+01 Coeff: 0.174D-02-0.556D-02 0.119D-01-0.165D-01-0.663D-01 0.476D+00 Coeff: -0.115D+01 0.175D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.06D-05 DE=-3.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.491101455127847E-01 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.491101455127847E-01 IErMin= 9 ErrMin= 9.66D-08 ErrMax= 9.66D-08 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.133D-02-0.286D-02 0.437D-02 0.121D-01-0.109D+00 Coeff-Com: 0.298D+00-0.612D+00 0.141D+01 Coeff: -0.415D-03 0.133D-02-0.286D-02 0.437D-02 0.121D-01-0.109D+00 Coeff: 0.298D+00-0.612D+00 0.141D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.35D-06 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.491101455050824E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.491101455050824E-01 IErMin=10 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.378D-03 0.816D-03-0.121D-02-0.471D-02 0.377D-01 Coeff-Com: -0.101D+00 0.208D+00-0.579D+00 0.144D+01 Coeff: 0.118D-03-0.378D-03 0.816D-03-0.121D-02-0.471D-02 0.377D-01 Coeff: -0.101D+00 0.208D+00-0.579D+00 0.144D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.99D-07 DE=-7.70D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.491101455048693E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.491101455048693E-01 IErMin=11 ErrMin= 4.99D-09 ErrMax= 4.99D-09 EMaxC= 1.00D-01 BMatC= 2.07D-15 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-04 0.129D-03-0.280D-03 0.405D-03 0.183D-02-0.141D-01 Coeff-Com: 0.375D-01-0.768D-01 0.218D+00-0.680D+00 0.151D+01 Coeff: -0.404D-04 0.129D-03-0.280D-03 0.405D-03 0.183D-02-0.141D-01 Coeff: 0.375D-01-0.768D-01 0.218D+00-0.680D+00 0.151D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=4.47D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.82D-09 MaxDP=4.47D-08 DE=-2.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.491101455049E-01 A.U. after 12 cycles Convg = 0.6824D-08 -V/T = 1.0010 KE=-4.959290081391D+01 PE=-1.691573575067D+02 EE= 9.896770685555D+01 Leave Link 502 at Tue Nov 10 14:36:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.90186770D-02 4.52485504D-02-1.44324485D-01 Cartesian Forces: Max 0.043899245 RMS 0.008341619 Leave Link 716 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 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: 0.049110145505 ONIOM: gridpoint 2 method: high system: model energy: -230.762190252591 ONIOM: gridpoint 3 method: low system: real energy: -0.003891110358 ONIOM: extrapolated energy = -230.815191508454 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.69589337D-02 2.93503580D-02-1.09398651D-01 ONIOM: Dipole moment (Debye): X= 0.0939 Y= 0.0746 Z= -0.2781 Tot= 0.3028 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.69589337D-02 2.93503580D-02-1.09398651D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003727819 -0.005493054 -0.002345952 2 1 -0.001958231 -0.002354349 0.000614179 3 1 -0.001959007 -0.001958929 -0.001095874 4 6 -0.005703997 0.000002458 -0.005288438 5 1 -0.003277288 0.002017937 -0.001365406 6 1 -0.004893175 0.000514553 -0.000532827 7 6 0.006351390 0.000717234 0.000780849 8 1 0.000884767 0.001740415 -0.000505433 9 1 0.003415445 0.001415548 -0.002745450 10 6 -0.012437698 0.002576711 -0.009508834 11 1 -0.010162129 0.002267931 -0.002459323 12 1 -0.000953780 -0.002881030 -0.001070466 13 6 -0.005797470 0.007344063 -0.013310836 14 1 0.000464239 0.001162234 -0.004266531 15 1 -0.001928299 -0.000397851 -0.004446005 16 6 0.010548082 0.008758264 0.004110987 17 1 0.000873774 0.002775566 0.000396650 18 1 0.003215152 0.002167792 0.003518725 19 6 0.010275116 -0.011074321 0.006947766 20 1 0.006309467 -0.007431866 0.004013611 21 1 -0.000293060 -0.003024950 0.000105918 22 6 -0.000706754 -0.000726733 0.002943107 23 1 0.004828655 -0.001368075 0.000650603 24 1 0.001517466 -0.000752284 -0.001896596 25 6 -0.002959983 -0.001496097 -0.001082600 26 1 0.001027413 0.001095551 0.003462111 27 1 0.004414855 -0.000014001 0.001033233 28 6 0.001362421 0.002539691 -0.000032188 29 1 -0.000064480 0.000763658 0.002763964 30 1 0.000405761 0.002923244 0.004527787 31 6 -0.009324756 0.003232808 -0.002089778 32 6 0.000290197 -0.002613050 0.000066880 33 6 0.003110074 0.000764536 0.000320160 34 6 0.002271326 -0.001755451 -0.001750038 35 1 0.000752278 0.000252961 -0.001782834 36 6 0.000556881 0.001941317 0.008299719 37 1 0.001002130 0.000448024 -0.000821243 38 6 0.001209373 -0.004730871 0.012895289 39 1 0.000145495 -0.000014825 -0.000502036 40 1 0.000916172 0.000665242 0.001447150 ------------------------------------------------------------------- Cartesian Forces: Max 0.013310836 RMS 0.004179702 Leave Link 716 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038903081 RMS 0.005756464 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57565D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.22D-03 DEPred=-1.92D-02 R= 3.75D-01 Trust test= 3.75D-01 RLast= 5.45D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.00251 0.00270 0.00382 Eigenvalues --- 0.00451 0.00569 0.01039 0.01496 0.01704 Eigenvalues --- 0.01776 0.01896 0.01928 0.01998 0.02250 Eigenvalues --- 0.02368 0.02406 0.02441 0.02782 0.03016 Eigenvalues --- 0.03136 0.03188 0.03301 0.03855 0.04024 Eigenvalues --- 0.04243 0.04573 0.04643 0.04675 0.04733 Eigenvalues --- 0.04878 0.05050 0.05077 0.05235 0.05459 Eigenvalues --- 0.05733 0.06638 0.07271 0.07452 0.07602 Eigenvalues --- 0.08109 0.08877 0.09093 0.09201 0.09330 Eigenvalues --- 0.09614 0.09783 0.10047 0.10521 0.11205 Eigenvalues --- 0.11790 0.12043 0.12504 0.12754 0.13080 Eigenvalues --- 0.13224 0.13835 0.15493 0.15848 0.15881 Eigenvalues --- 0.15922 0.15958 0.18217 0.20749 0.21839 Eigenvalues --- 0.21942 0.22131 0.22396 0.22599 0.23293 Eigenvalues --- 0.23812 0.24663 0.25163 0.26548 0.26647 Eigenvalues --- 0.26997 0.27300 0.28008 0.28241 0.28960 Eigenvalues --- 0.29940 0.30204 0.32490 0.36700 0.37122 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37252 0.39542 0.39879 0.41195 0.44168 Eigenvalues --- 0.46435 0.47817 0.50143 0.572941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58432225D-02 EMin= 2.29774212D-03 Quartic linear search produced a step of -0.33773. Iteration 1 RMS(Cart)= 0.10100600 RMS(Int)= 0.00281420 Iteration 2 RMS(Cart)= 0.00427434 RMS(Int)= 0.00035166 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00035160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12393 0.00079 -0.00644 0.00906 0.00262 2.12655 R2 2.12072 0.00192 -0.00598 0.01018 0.00420 2.12492 R3 2.86109 0.01988 0.01692 0.01626 0.03330 2.89439 R4 2.76393 0.02452 0.01432 0.02472 0.03854 2.80247 R5 2.11326 0.00220 -0.00609 0.01099 0.00490 2.11816 R6 2.11754 0.00344 -0.00583 0.01238 0.00655 2.12409 R7 2.85716 0.01693 0.02223 0.01533 0.03787 2.89503 R8 2.12180 -0.00078 -0.00599 0.00590 -0.00009 2.12171 R9 2.11504 0.00186 -0.00488 0.00788 0.00300 2.11804 R10 2.86060 -0.00597 -0.00578 0.01237 0.00712 2.86772 R11 2.12378 -0.00517 -0.01190 0.01050 -0.00139 2.12239 R12 2.12831 -0.00247 -0.00775 0.00491 -0.00284 2.12546 R13 2.84115 0.01928 0.02073 -0.00158 0.01953 2.86068 R14 2.11232 0.00267 -0.00527 0.01030 0.00503 2.11735 R15 2.11056 0.00287 -0.00347 0.00672 0.00325 2.11382 R16 2.84653 0.03890 0.03808 0.00826 0.04681 2.89333 R17 2.11361 0.00149 -0.00470 0.00705 0.00236 2.11597 R18 2.11226 0.00293 -0.00429 0.00783 0.00354 2.11580 R19 2.82300 0.02806 0.02625 0.00535 0.03139 2.85439 R20 2.11969 -0.00214 -0.01228 0.01367 0.00138 2.12107 R21 2.12640 0.00159 -0.00489 0.00677 0.00188 2.12828 R22 2.83927 0.00424 0.01183 0.00448 0.01668 2.85595 R23 2.13349 0.00080 -0.00831 0.01203 0.00373 2.13722 R24 2.11707 0.00187 -0.00484 0.00764 0.00279 2.11986 R25 2.85941 0.00504 0.01167 0.00485 0.01683 2.87624 R26 2.12082 0.00205 -0.00531 0.00878 0.00347 2.12428 R27 2.12170 0.00254 -0.00560 0.01009 0.00450 2.12619 R28 2.86569 0.00823 0.01266 -0.00300 0.00949 2.87518 R29 2.11851 0.00281 -0.00507 0.00952 0.00445 2.12296 R30 2.13855 0.00095 -0.00742 0.01024 0.00282 2.14137 R31 2.77037 0.01164 0.01552 -0.00496 0.00997 2.78034 R32 2.64054 0.00623 0.00611 -0.00154 0.00429 2.64483 R33 2.67515 -0.00372 -0.00479 -0.00032 -0.00523 2.66991 R34 2.64656 0.00671 0.00475 -0.00299 0.00148 2.64805 R35 2.03364 -0.00014 -0.00106 0.00128 0.00021 2.03385 R36 2.62492 0.00078 0.00232 -0.00453 -0.00249 2.62243 R37 2.03390 0.00021 -0.00035 0.00046 0.00012 2.03402 R38 2.65169 0.00496 0.00008 0.00584 0.00594 2.65763 R39 2.03289 0.00015 -0.00081 0.00133 0.00052 2.03341 R40 2.64685 0.00808 0.00460 0.00437 0.00880 2.65565 R41 2.03397 -0.00064 -0.00094 0.00024 -0.00070 2.03327 A1 1.89683 0.00013 0.00722 -0.02913 -0.02216 1.87467 A2 1.88535 -0.00514 -0.01568 0.00549 -0.01028 1.87507 A3 1.91194 -0.00219 0.00563 -0.01921 -0.01365 1.89829 A4 1.89656 -0.00167 0.01343 -0.01536 -0.00237 1.89419 A5 1.90529 -0.00465 -0.01555 0.02765 0.01210 1.91738 A6 1.96665 0.01319 0.00561 0.02814 0.03332 1.99997 A7 1.90298 -0.00015 -0.00778 0.01634 0.00903 1.91201 A8 1.87224 0.00103 0.01096 -0.02036 -0.00959 1.86265 A9 2.03976 -0.00102 -0.01162 0.01819 0.00602 2.04578 A10 1.89495 -0.00195 0.00783 -0.02704 -0.01930 1.87566 A11 1.89536 0.00158 0.00815 -0.01315 -0.00490 1.89046 A12 1.85383 0.00035 -0.00620 0.02225 0.01636 1.87019 A13 1.90581 0.00231 -0.00557 0.00898 0.00321 1.90901 A14 1.86138 0.00498 0.00598 0.01237 0.01858 1.87996 A15 1.95236 -0.00636 0.00027 -0.00343 -0.00275 1.94961 A16 1.89351 -0.00187 0.00944 -0.02375 -0.01439 1.87912 A17 1.91214 -0.00027 -0.01261 0.01702 0.00477 1.91691 A18 1.93710 0.00143 0.00284 -0.01199 -0.00957 1.92753 A19 1.84194 -0.01245 -0.02423 0.01285 -0.01113 1.83081 A20 1.91706 -0.00408 -0.00772 -0.00597 -0.01429 1.90277 A21 2.04166 0.01700 0.02628 0.00727 0.03318 2.07484 A22 1.91762 0.00177 0.01212 -0.03342 -0.02117 1.89645 A23 1.87316 0.00259 0.00560 -0.00312 0.00176 1.87492 A24 1.87030 -0.00499 -0.01089 0.01841 0.00763 1.87794 A25 1.90910 -0.00628 -0.01157 0.00545 -0.00577 1.90334 A26 1.94117 -0.00108 0.00213 0.00179 0.00287 1.94405 A27 1.90242 0.01171 0.00981 0.00773 0.01791 1.92033 A28 1.90669 0.00015 -0.00053 -0.02219 -0.02252 1.88417 A29 1.90624 -0.00171 0.00468 -0.01829 -0.01405 1.89219 A30 1.89790 -0.00278 -0.00438 0.02521 0.02073 1.91863 A31 1.92570 -0.00508 -0.00293 -0.01201 -0.01545 1.91025 A32 1.89231 -0.00686 -0.00585 0.00641 0.00075 1.89306 A33 1.87700 0.02331 0.02174 0.03936 0.06097 1.93797 A34 1.90643 0.00224 0.00074 -0.02298 -0.02247 1.88396 A35 1.92200 -0.00962 -0.01723 0.00460 -0.01244 1.90956 A36 1.94013 -0.00383 0.00365 -0.01468 -0.01200 1.92814 A37 1.87484 0.00702 0.00614 0.02286 0.02813 1.90297 A38 1.86448 -0.00331 -0.00702 0.01551 0.00855 1.87303 A39 2.11532 0.00864 0.01442 -0.02607 -0.01085 2.10447 A40 1.89119 -0.00011 0.01327 -0.03698 -0.02357 1.86762 A41 1.84139 -0.01233 -0.02148 0.01019 -0.01129 1.83009 A42 1.86807 -0.00053 -0.00386 0.00988 0.00564 1.87371 A43 1.80579 -0.00037 -0.00246 0.01209 0.00907 1.81486 A44 1.92125 0.00123 -0.00161 -0.00699 -0.00828 1.91297 A45 2.11379 -0.00032 -0.00375 0.02481 0.02139 2.13517 A46 1.89095 -0.00151 0.01093 -0.03476 -0.02384 1.86712 A47 1.86141 -0.00144 -0.00936 0.00731 -0.00193 1.85948 A48 1.86040 0.00196 0.00729 -0.00868 -0.00193 1.85847 A49 1.83426 -0.00246 -0.00243 0.00443 0.00195 1.83621 A50 1.88360 0.00148 0.00358 -0.01174 -0.00818 1.87542 A51 2.13217 0.00332 -0.01661 0.05854 0.04164 2.17380 A52 1.88765 -0.00097 0.01205 -0.03962 -0.02765 1.86000 A53 1.89763 0.00018 0.00382 -0.02355 -0.01918 1.87846 A54 1.81874 -0.00190 0.00248 0.00018 0.00201 1.82075 A55 1.87784 -0.00433 0.00929 -0.03017 -0.02049 1.85735 A56 1.82713 0.00063 -0.00597 0.02413 0.01761 1.84473 A57 2.11136 0.00810 -0.00630 0.02635 0.01947 2.13083 A58 1.88572 -0.00097 0.00914 -0.03547 -0.02623 1.85949 A59 1.91237 0.00008 -0.00008 -0.01094 -0.01053 1.90184 A60 1.83727 -0.00421 -0.00528 0.02201 0.01603 1.85330 A61 2.17963 0.00789 0.01411 -0.01862 -0.00409 2.17554 A62 2.03694 -0.00578 -0.01356 0.01814 0.00413 2.04107 A63 2.05772 -0.00209 0.00074 0.00054 0.00140 2.05912 A64 2.08671 0.00140 0.00058 0.00544 0.00549 2.09220 A65 2.10032 -0.00051 0.00040 -0.00335 -0.00250 2.09782 A66 2.09047 -0.00092 0.00034 -0.00478 -0.00407 2.08640 A67 2.11146 0.00218 -0.00221 0.00537 0.00276 2.11422 A68 2.08771 -0.00155 0.00041 -0.00230 -0.00164 2.08607 A69 2.07808 -0.00055 0.00276 -0.00299 -0.00001 2.07807 A70 2.10595 0.00084 -0.00150 0.00422 0.00248 2.10843 A71 2.07856 -0.00018 0.00305 -0.00620 -0.00292 2.07564 A72 2.09162 -0.00068 -0.00013 -0.00091 -0.00080 2.09082 A73 2.08406 0.00417 0.00372 0.00510 0.00843 2.09249 A74 2.09226 -0.00375 -0.00365 -0.00472 -0.00805 2.08421 A75 2.10259 -0.00043 0.00103 -0.00295 -0.00157 2.10102 A76 2.11231 0.00135 0.00081 -0.01282 -0.01270 2.09961 A77 2.09719 0.00493 0.00253 0.01015 0.01269 2.10988 A78 2.06846 -0.00633 -0.00178 -0.00486 -0.00651 2.06195 D1 -3.10002 -0.00162 -0.00259 -0.00758 -0.01001 -3.11003 D2 1.13427 0.00019 -0.01368 0.02695 0.01331 1.14758 D3 -0.94332 -0.00038 -0.00634 0.00200 -0.00442 -0.94774 D4 1.12827 0.00197 -0.00941 0.03236 0.02292 1.15119 D5 -0.92063 0.00378 -0.02051 0.06689 0.04624 -0.87439 D6 -2.99822 0.00321 -0.01316 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-3.06190 D25 1.09734 -0.00544 -0.02508 -0.00132 -0.02688 1.07045 D26 -0.96883 0.00154 -0.02285 0.03394 0.01079 -0.95804 D27 -3.10488 -0.00108 -0.02113 0.00860 -0.01274 -3.11762 D28 -1.01853 -0.00398 -0.01005 -0.02205 -0.03239 -1.05092 D29 -3.08470 0.00300 -0.00782 0.01321 0.00528 -3.07942 D30 1.06243 0.00038 -0.00610 -0.01214 -0.01825 1.04418 D31 -3.10918 -0.00238 -0.01533 0.00400 -0.01167 -3.12085 D32 1.10783 0.00459 -0.01311 0.03926 0.02600 1.13384 D33 -1.02822 0.00197 -0.01139 0.01392 0.00247 -1.02574 D34 1.24678 0.00105 -0.00807 0.00544 -0.00276 1.24402 D35 -0.86089 0.00570 -0.00124 0.02841 0.02717 -0.83371 D36 -2.95325 0.00225 -0.00361 -0.00893 -0.01265 -2.96590 D37 -2.97222 -0.00235 -0.01844 0.02421 0.00547 -2.96676 D38 1.20329 0.00230 -0.01160 0.04718 0.03540 1.23870 D39 -0.88907 -0.00116 -0.01398 0.00984 -0.00442 -0.89349 D40 -0.91329 -0.00154 -0.00717 -0.00689 -0.01441 -0.92771 D41 -3.02096 0.00311 -0.00034 0.01609 0.01552 -3.00544 D42 1.16986 -0.00034 -0.00271 -0.02126 -0.02430 1.14556 D43 -3.11902 0.00636 -0.00680 0.11499 0.10796 -3.01106 D44 -1.03193 0.00186 -0.01109 0.08377 0.07231 -0.95962 D45 1.06751 0.00673 0.00271 0.09228 0.09466 1.16216 D46 -1.03409 0.00469 -0.01215 0.11536 0.10312 -0.93097 D47 1.05300 0.00019 -0.01645 0.08414 0.06747 1.12047 D48 -3.13075 0.00507 -0.00265 0.09266 0.08981 -3.04093 D49 1.04524 0.00225 -0.01268 0.09271 0.07971 1.12495 D50 3.13233 -0.00225 -0.01698 0.06149 0.04406 -3.10680 D51 -1.05142 0.00263 -0.00318 0.07001 0.06640 -0.98502 D52 -0.95360 -0.00052 -0.03010 0.07624 0.04617 -0.90743 D53 1.07250 0.00115 -0.01525 0.05238 0.03717 1.10967 D54 -3.06837 0.00385 -0.01642 0.06076 0.04462 -3.02375 D55 -3.05260 -0.00297 -0.02909 0.06417 0.03480 -3.01780 D56 -1.02650 -0.00130 -0.01424 0.04031 0.02581 -1.00069 D57 1.11581 0.00141 -0.01541 0.04869 0.03326 1.14907 D58 1.11531 0.00324 -0.02099 0.09976 0.07838 1.19369 D59 3.14141 0.00490 -0.00614 0.07590 0.06939 -3.07239 D60 -0.99946 0.00761 -0.00731 0.08428 0.07684 -0.92262 D61 3.08505 0.00170 -0.01066 0.03822 0.02720 3.11225 D62 -1.18055 0.00031 -0.00005 0.00138 0.00083 -1.17972 D63 1.00375 0.00410 0.00567 0.00340 0.00846 1.01220 D64 0.95423 -0.00305 -0.00956 0.01636 0.00652 0.96075 D65 2.97181 -0.00444 0.00104 -0.02049 -0.01985 2.95196 D66 -1.12708 -0.00065 0.00676 -0.01846 -0.01222 -1.13929 D67 -1.05752 0.00310 -0.01323 0.04924 0.03603 -1.02149 D68 0.96006 0.00171 -0.00262 0.01239 0.00966 0.96972 D69 -3.13883 0.00551 0.00310 0.01442 0.01729 -3.12154 D70 2.65060 -0.00392 -0.00743 -0.04019 -0.04816 2.60245 D71 -1.62127 -0.00555 0.00685 -0.08863 -0.08232 -1.70359 D72 0.48248 -0.00435 0.00135 -0.05550 -0.05513 0.42736 D73 0.59691 -0.00200 0.00568 -0.07873 -0.07317 0.52374 D74 2.60822 -0.00363 0.01996 -0.12718 -0.10734 2.50089 D75 -1.57121 -0.00244 0.01446 -0.09405 -0.08014 -1.65135 D76 -1.42047 -0.00052 -0.00575 -0.03823 -0.04416 -1.46463 D77 0.59085 -0.00215 0.00853 -0.08668 -0.07832 0.51253 D78 2.69460 -0.00096 0.00303 -0.05355 -0.05113 2.64347 D79 2.73882 -0.00252 -0.00613 -0.04866 -0.05498 2.68384 D80 -1.54120 -0.00521 0.00547 -0.09072 -0.08552 -1.62672 D81 0.52434 -0.00522 -0.00978 -0.02539 -0.03580 0.48854 D82 0.59995 -0.00186 0.00656 -0.07936 -0.07280 0.52714 D83 2.60311 -0.00454 0.01817 -0.12142 -0.10334 2.49977 D84 -1.61454 -0.00455 0.00292 -0.05609 -0.05362 -1.66816 D85 -1.41002 0.00011 -0.01038 -0.02381 -0.03422 -1.44424 D86 0.59314 -0.00258 0.00123 -0.06587 -0.06476 0.52839 D87 2.65868 -0.00258 -0.01402 -0.00054 -0.01504 2.64364 D88 0.52979 -0.00229 -0.00469 -0.02915 -0.03363 0.49616 D89 -2.46537 -0.00217 -0.01671 -0.02993 -0.04603 -2.51140 D90 -1.66896 -0.00315 -0.01259 0.00272 -0.01007 -1.67903 D91 1.61906 -0.00303 -0.02461 0.00194 -0.02246 1.59660 D92 2.59027 0.00017 -0.02038 0.03757 0.01708 2.60735 D93 -0.40489 0.00029 -0.03240 0.03679 0.00469 -0.40020 D94 -2.74829 -0.00043 -0.00925 -0.04305 -0.05140 -2.79970 D95 0.27866 -0.00076 0.00781 -0.07046 -0.06204 0.21662 D96 0.24527 -0.00083 0.00212 -0.04094 -0.03869 0.20658 D97 -3.01095 -0.00116 0.01918 -0.06835 -0.04932 -3.06028 D98 2.75406 0.00202 0.00835 0.04999 0.05784 2.81189 D99 -0.26956 0.00123 -0.00296 0.04935 0.04627 -0.22329 D100 -0.25168 0.00123 -0.00380 0.05108 0.04680 -0.20489 D101 3.00788 0.00044 -0.01511 0.05044 0.03523 3.04311 D102 -0.00364 0.00050 0.00031 0.00057 0.00107 -0.00257 D103 3.01040 0.00032 0.01595 -0.02548 -0.00975 3.00065 D104 -3.03125 0.00080 -0.01665 0.02773 0.01153 -3.01971 D105 -0.01721 0.00062 -0.00102 0.00168 0.00072 -0.01649 D106 0.01060 -0.00104 0.00400 -0.01975 -0.01555 -0.00495 D107 -3.03218 -0.00088 -0.01302 0.01001 -0.00262 -3.03481 D108 3.03486 -0.00033 0.01514 -0.01908 -0.00415 3.03071 D109 -0.00792 -0.00016 -0.00188 0.01068 0.00878 0.00086 D110 2.79270 0.00063 0.02507 -0.04594 -0.02111 2.77160 D111 -0.23943 0.00081 0.00054 0.03208 0.03206 -0.20737 D112 -0.22038 0.00077 0.00917 -0.01931 -0.01004 -0.23043 D113 3.03067 0.00095 -0.01536 0.05871 0.04312 3.07379 D114 -2.79947 0.00055 -0.02615 0.05660 0.03128 -2.76818 D115 0.23364 0.00015 -0.00188 -0.02220 -0.02386 0.20978 D116 0.24272 0.00019 -0.00916 0.02656 0.01786 0.26058 D117 -3.00736 -0.00021 0.01511 -0.05224 -0.03728 -3.04463 Item Value Threshold Converged? Maximum Force 0.038903 0.000450 NO RMS Force 0.005756 0.000300 NO Maximum Displacement 0.472768 0.001800 NO RMS Displacement 0.101313 0.001200 NO Predicted change in Energy=-1.334137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.180221 1.210361 1.476957 2 1 0 0.231602 0.295677 0.966952 3 1 0 -1.217602 0.959751 1.831143 4 6 0 -0.279843 2.317545 0.423319 5 1 0 -0.656648 3.258294 0.902256 6 1 0 -1.052595 1.985714 -0.322449 7 6 0 0.991639 2.653304 -0.362543 8 1 0 1.274755 1.777163 -1.005046 9 1 0 0.755161 3.511855 -1.043136 10 6 0 2.143459 3.009348 0.559115 11 1 0 2.314602 2.087155 1.176911 12 1 0 1.822845 3.844669 1.240658 13 6 0 3.473121 3.400271 -0.049804 14 1 0 3.376657 4.412853 -0.519687 15 1 0 3.784979 2.679003 -0.845886 16 6 0 4.547338 3.472589 1.038796 17 1 0 5.490252 3.892538 0.604824 18 1 0 4.194695 4.171707 1.839078 19 6 0 4.826296 2.105319 1.616977 20 1 0 3.856471 1.636407 1.932244 21 1 0 5.245178 1.469504 0.787103 22 6 0 5.739350 1.947140 2.810858 23 1 0 5.722944 0.836210 3.022175 24 1 0 6.790108 2.209483 2.518489 25 6 0 5.473285 2.644512 4.137315 26 1 0 5.891676 1.956219 4.921439 27 1 0 6.102234 3.577151 4.160371 28 6 0 4.102218 3.103383 4.611145 29 1 0 4.141242 3.113546 5.733842 30 1 0 4.009757 4.183668 4.281757 31 6 0 2.863202 2.436193 4.181733 32 6 0 2.769834 1.087205 3.820691 33 6 0 1.732452 3.257582 3.974632 34 6 0 1.685567 0.643925 3.051619 35 1 0 3.581893 0.413007 4.031314 36 6 0 0.655572 2.818458 3.217469 37 1 0 1.744279 4.274832 4.326207 38 6 0 0.682731 1.538710 2.637473 39 1 0 1.693844 -0.362883 2.671985 40 1 0 -0.146580 3.500021 2.994491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125322 0.000000 3 H 1.124461 1.813288 0.000000 4 C 1.531644 2.155240 2.169093 0.000000 5 H 2.179746 3.093585 2.541810 1.120880 0.000000 6 H 2.144777 2.483534 2.391189 1.124023 1.810010 7 C 2.615167 2.811337 3.544168 1.531986 2.163927 8 H 2.932329 2.678011 3.863155 2.179223 3.092227 9 H 3.538740 3.828625 4.320476 2.155946 2.417033 10 C 3.078681 3.344478 4.137104 2.523772 2.832017 11 H 2.661379 2.755425 3.765040 2.711480 3.205515 12 H 3.317783 3.899014 4.232699 2.724233 2.570260 13 C 4.524777 4.602145 5.612217 3.934575 4.240468 14 H 5.185935 5.390046 6.209471 4.318514 4.429727 15 H 4.824451 4.646839 5.928586 4.273677 4.808288 16 C 5.259228 5.359432 6.338509 5.001461 5.210186 17 H 6.333163 6.381375 7.422965 5.983941 6.186689 18 H 5.295337 5.611624 6.293623 5.046165 5.024688 19 C 5.087806 4.980819 6.155233 5.248096 5.648261 20 H 4.084566 3.983594 5.119990 4.455322 4.905062 21 H 5.475218 5.152297 6.566384 5.601551 6.168029 22 C 6.112566 6.038428 7.094643 6.486002 6.802256 23 H 6.113514 5.888205 7.043082 6.706852 7.145611 24 H 7.118183 7.005992 8.133738 7.374661 7.691970 25 C 6.410649 6.560752 7.274945 6.855593 6.958334 26 H 7.020591 7.101536 7.815671 7.645344 7.792932 27 H 7.229914 7.445155 8.115177 7.502205 7.509959 28 C 5.634354 6.012073 6.373700 6.112109 6.035450 29 H 6.357533 6.778563 6.970445 6.955664 6.810648 30 H 5.853493 6.354437 6.612446 6.063879 5.835468 31 C 4.252164 4.673537 4.935394 4.900866 4.880591 32 C 3.769759 3.900380 4.458048 4.728255 4.997166 33 C 3.753373 4.480131 4.310150 4.188654 3.891952 34 C 2.506307 2.565371 3.165075 3.683993 4.115903 35 H 4.616711 4.541865 5.307997 5.617642 5.987645 36 C 2.512750 3.407199 2.980852 2.988845 2.697330 37 H 4.605747 5.422772 5.097828 4.812544 4.303631 38 C 1.483003 2.130561 2.143975 2.536851 2.786016 39 H 2.723107 2.340725 3.306493 4.017043 4.665799 40 H 2.747105 3.810742 2.992230 2.833185 2.167037 6 7 8 9 10 6 H 0.000000 7 C 2.150855 0.000000 8 H 2.434336 1.122758 0.000000 9 H 2.473152 1.120821 1.811239 0.000000 10 C 3.469833 1.517534 2.172446 2.178782 0.000000 11 H 3.687328 2.107291 2.436865 3.064349 1.123121 12 H 3.763930 2.163448 3.101317 2.542917 1.124747 13 C 4.749464 2.610272 2.894785 2.895939 1.513804 14 H 5.054521 2.967999 3.405940 2.820999 2.157409 15 H 4.914953 2.834966 2.672055 3.148388 2.185805 16 C 5.951725 3.908705 4.214447 4.326267 2.494659 17 H 6.877839 4.765399 4.983665 5.028099 3.461667 18 H 6.081514 4.172799 4.727466 4.535742 2.682714 19 C 6.191691 4.350102 4.426753 5.062478 3.022244 20 H 5.413371 3.808857 3.913150 4.689170 2.589375 21 H 6.415569 4.562419 4.367003 5.261295 3.470412 22 C 7.479948 5.754121 5.875596 6.491821 4.373679 23 H 7.643023 6.094539 6.073738 6.954474 4.858180 24 H 8.344399 6.489959 6.559064 7.127547 5.105907 25 C 7.931621 6.350902 6.695060 7.060457 4.901466 26 H 8.701846 7.239942 7.514735 8.023712 5.847058 27 H 8.591853 6.886831 7.295619 7.461363 5.381761 28 C 7.222300 5.883523 6.426119 6.583352 4.501614 29 H 8.057705 6.877335 7.444144 7.586279 5.547955 30 H 7.187289 5.746354 6.420420 6.276800 4.326681 31 C 5.985320 4.919383 5.464445 5.735865 3.737633 32 C 5.708229 4.807711 5.098925 5.796089 3.837298 33 C 5.276271 4.441289 5.215200 5.118374 3.449102 34 C 4.547776 4.021896 4.231965 5.085047 3.466622 35 H 6.550354 5.570847 5.705149 6.583565 4.567959 36 C 4.017750 3.599543 4.392871 4.317809 3.052392 37 H 5.888341 5.017988 5.906019 5.512743 3.993968 38 C 3.460102 3.215252 3.698013 4.176773 2.935316 39 H 4.693130 4.335763 4.275043 5.449482 4.004787 40 H 3.757137 3.644469 4.580909 4.137114 3.378772 11 12 13 14 15 11 H 0.000000 12 H 1.826128 0.000000 13 C 2.138053 2.141540 0.000000 14 H 3.068432 2.415777 1.120454 0.000000 15 H 2.569825 3.092315 1.118583 1.810902 0.000000 16 C 2.631276 2.757182 1.531085 2.164130 2.182429 17 H 3.697492 3.722426 2.177082 2.450007 2.546602 18 H 2.884194 2.467941 2.164176 2.508208 3.099203 19 C 2.550019 3.491085 2.507218 3.462874 2.734803 20 H 1.775123 3.080641 2.680800 3.735082 2.968186 21 H 3.020219 4.190404 2.751083 3.723220 2.502343 22 C 3.797142 4.626571 3.928202 4.770176 4.210340 23 H 4.072673 5.237882 4.590553 5.553578 4.702499 24 H 4.673859 5.383344 4.360792 5.073164 4.535446 25 C 4.364850 4.812142 4.701467 5.404677 5.261545 26 H 5.180164 5.802567 5.713839 6.478134 6.182445 27 H 5.046512 5.187434 4.966800 5.479973 5.589182 28 C 4.002781 4.135847 4.712574 5.344771 5.482693 29 H 5.015548 5.108641 5.829165 6.432683 6.603679 30 H 4.112054 3.761089 4.434424 4.848422 5.348576 31 C 3.074369 3.422875 4.382620 5.125833 5.117185 32 C 2.862989 3.893195 4.563509 5.501549 5.034012 33 C 3.088048 2.797759 4.387069 4.923104 5.271149 34 C 2.448087 3.680107 4.517922 5.460662 4.872332 35 H 3.543504 4.760076 5.058765 6.062384 5.381735 36 C 2.729664 2.514641 4.353408 4.890065 5.130643 37 H 3.876760 3.116380 4.785731 5.115309 5.784606 38 C 2.257662 2.927183 4.298040 5.048326 4.801875 39 H 2.936541 4.446216 4.973459 5.985506 5.099151 40 H 3.370046 2.659577 4.730742 5.059240 5.556953 16 17 18 19 20 16 C 0.000000 17 H 1.119722 0.000000 18 H 1.119631 1.811018 0.000000 19 C 1.510476 2.158575 2.172143 0.000000 20 H 2.155716 3.085679 2.559458 1.122423 0.000000 21 H 2.136043 2.442208 3.084164 1.126240 1.807682 22 C 2.624517 2.951815 2.877328 1.511304 2.100893 23 H 3.502334 3.903701 3.854972 2.095042 2.304775 24 H 2.968998 2.860842 3.323867 2.163361 3.046035 25 C 3.338249 3.746512 3.041219 2.657334 2.914224 26 H 4.379674 4.748015 4.158015 3.475160 3.630376 27 H 3.488964 3.621589 3.062777 3.203617 3.711400 28 C 3.618856 4.312773 2.972242 3.238125 3.064134 29 H 4.726234 5.360363 4.036305 4.293530 4.088421 30 H 3.363246 3.974476 2.449699 3.476682 3.468753 31 C 3.713285 4.670826 3.205139 3.246719 2.585815 32 C 4.072900 5.060867 3.933341 3.181501 2.246916 33 C 4.072953 5.087223 3.385093 4.056860 3.363184 34 C 4.499170 5.569194 4.495690 3.749407 2.636445 35 H 4.387288 5.243073 4.394230 3.200232 2.445035 36 C 4.507810 5.599437 4.031952 4.523835 3.646204 37 H 4.394065 5.294068 3.492991 4.641717 4.141702 38 C 4.607694 5.725769 4.461390 4.304833 3.252617 39 H 5.051790 6.065846 5.245045 4.125206 3.036664 40 H 5.085112 6.135019 4.542336 5.345300 4.541568 21 22 23 24 25 21 H 0.000000 22 C 2.137271 0.000000 23 H 2.371681 1.130969 0.000000 24 H 2.435585 1.121782 1.810640 0.000000 25 C 3.557611 1.522040 2.139117 2.131636 0.000000 26 H 4.212789 2.116091 2.211356 2.577886 1.124122 27 H 4.068865 2.147046 2.992008 2.244875 1.125134 28 C 4.312681 2.694092 3.208060 3.521792 1.521480 29 H 5.328394 3.529631 3.878296 4.262901 2.131486 30 H 4.594079 3.187019 3.965732 3.838863 2.128797 31 C 4.258146 3.223461 3.476010 4.270640 2.618760 32 C 3.933973 3.252273 3.069444 4.372396 3.135938 33 C 5.069202 4.373427 4.763848 5.366447 3.794226 34 C 4.298889 4.264914 4.042061 5.365775 4.419037 35 H 3.795736 2.915082 2.404488 3.976005 2.927152 36 C 5.365710 5.173908 5.444787 6.204189 4.907823 37 H 5.714142 4.865699 5.417970 5.744032 4.074200 38 C 4.923879 5.076049 5.103455 6.145254 5.140207 39 H 4.418416 4.660645 4.218306 5.710739 5.047355 40 H 6.169815 6.090101 6.445772 7.071754 5.798347 26 27 28 29 30 26 H 0.000000 27 H 1.803048 0.000000 28 C 2.148122 2.104215 0.000000 29 H 2.250206 2.556606 1.123422 0.000000 30 H 2.985354 2.181985 1.133164 1.808591 0.000000 31 C 3.154234 3.434177 1.471291 2.121612 2.092430 32 C 3.422387 4.173741 2.542644 3.105957 3.367206 33 C 4.459724 4.385388 2.458600 2.986275 2.477515 34 C 4.786407 5.416650 3.784343 4.395872 4.409635 35 H 2.917006 4.047294 2.800904 3.241047 3.803114 36 C 5.573487 5.579499 3.728656 4.309188 3.774528 37 H 4.788650 4.416564 2.648274 3.012549 2.267748 38 C 5.702975 5.987110 4.246936 4.901929 4.557256 39 H 5.297176 6.096972 4.644954 5.239302 5.350322 40 H 6.523572 6.357115 4.563241 5.102825 4.404494 31 32 33 34 35 31 C 0.000000 32 C 1.399584 0.000000 33 C 1.412858 2.410476 0.000000 34 C 2.424089 1.401286 2.772247 0.000000 35 H 2.152307 1.076265 3.393413 2.146899 0.000000 36 C 2.439172 2.798431 1.387730 2.411844 3.874518 37 H 2.157187 3.386484 1.076356 3.848572 4.286896 38 C 2.818629 2.441282 2.417525 1.406356 3.408099 39 H 3.388445 2.140101 3.847875 1.076036 2.452449 40 H 3.405886 3.874242 2.133123 3.393716 4.950370 36 37 38 39 40 36 C 0.000000 37 H 2.129696 0.000000 38 C 1.405308 3.386011 0.000000 39 H 3.390648 4.924164 2.153972 0.000000 40 H 1.075962 2.439087 2.159157 4.291060 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): 0.7735874 0.4593757 0.3494315 Leave Link 202 at Tue Nov 10 14:36:30 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:30 2009, MaxMem= 104857600 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= 561.647838139 ECS= 6.565923298 EG= 0.710266700 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.924028138 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 656.3638796462 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 Tue Nov 10 14:36:31 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:36:31 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:31 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.255248389867120E-01 DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.255248389867120E-01 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 8.41D-03 BMatP= 8.41D-03 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-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=2.04D-03 MaxDP=2.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.641595832314579E-02 Delta-E= -0.031940797310 Rises=F Damp=F DIIS: error= 4.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.641595832314579E-02 IErMin= 2 ErrMin= 4.89D-03 ErrMax= 4.89D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 8.41D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 Coeff-Com: -0.597D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=1.76D-02 DE=-3.19D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140851622453511E-01 Delta-E= -0.007669203922 Rises=F Damp=F DIIS: error= 7.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140851622453511E-01 IErMin= 3 ErrMin= 7.50D-04 ErrMax= 7.50D-04 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.50D-03 Coeff-Com: 0.210D+00-0.684D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.208D+00-0.679D+00 0.147D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=4.10D-03 DE=-7.67D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.143674423990205E-01 Delta-E= -0.000282280154 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.143674423990205E-01 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.795D-01 0.269D+00-0.679D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.794D-01 0.269D+00-0.678D+00 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=6.57D-04 DE=-2.82D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.143759773341117E-01 Delta-E= -0.000008534935 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.143759773341117E-01 IErMin= 5 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.424D-01 0.115D+00-0.401D+00 0.132D+01 Coeff: 0.124D-01-0.424D-01 0.115D+00-0.401D+00 0.132D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.32D-04 DE=-8.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.143763138354416E-01 Delta-E= -0.000000336501 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.143763138354416E-01 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 5.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.588D-03-0.307D-02 0.371D-01-0.304D+00 0.127D+01 Coeff: -0.140D-03 0.588D-03-0.307D-02 0.371D-01-0.304D+00 0.127D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.21D-05 DE=-3.37D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.143763311705243E-01 Delta-E= -0.000000017335 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.143763311705243E-01 IErMin= 7 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.237D-02-0.586D-02 0.118D-01 0.129D-01-0.374D+00 Coeff-Com: 0.135D+01 Coeff: -0.707D-03 0.237D-02-0.586D-02 0.118D-01 0.129D-01-0.374D+00 Coeff: 0.135D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=1.55D-05 DE=-1.73D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.143763337034670E-01 Delta-E= -0.000000002533 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.143763337034670E-01 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.167D-02 0.427D-02-0.118D-01 0.279D-01 0.671D-01 Coeff-Com: -0.745D+00 0.166D+01 Coeff: 0.496D-03-0.167D-02 0.427D-02-0.118D-01 0.279D-01 0.671D-01 Coeff: -0.745D+00 0.166D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=1.17D-05 DE=-2.53D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.143763344398167E-01 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.143763344398167E-01 IErMin= 9 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.428D-03-0.109D-02 0.319D-02-0.110D-01 0.103D-01 Coeff-Com: 0.165D+00-0.850D+00 0.168D+01 Coeff: -0.127D-03 0.428D-03-0.109D-02 0.319D-02-0.110D-01 0.103D-01 Coeff: 0.165D+00-0.850D+00 0.168D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=6.76D-06 DE=-7.36D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.143763346151218E-01 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.143763346151218E-01 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.321D-04-0.688D-04 0.122D-03 0.372D-04-0.373D-02 Coeff-Com: 0.291D-01-0.105D-01-0.420D+00 0.140D+01 Coeff: -0.103D-04 0.321D-04-0.688D-04 0.122D-03 0.372D-04-0.373D-02 Coeff: 0.291D-01-0.105D-01-0.420D+00 0.140D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.58D-06 DE=-1.75D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.143763346386550E-01 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.143763346386550E-01 IErMin=11 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-05-0.873D-05 0.240D-04-0.106D-03 0.355D-03-0.705D-03 Coeff-Com: -0.164D-02 0.216D-01-0.319D-01-0.254D+00 0.127D+01 Coeff: 0.272D-05-0.873D-05 0.240D-04-0.106D-03 0.355D-03-0.705D-03 Coeff: -0.164D-02 0.216D-01-0.319D-01-0.254D+00 0.127D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=6.90D-07 DE=-2.35D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.143763346384276E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.143763346386550E-01 IErMin=12 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 2.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-06 0.185D-05-0.597D-05 0.265D-04-0.391D-04-0.118D-03 Coeff-Com: -0.484D-04-0.485D-03 0.123D-01-0.239D-02-0.325D+00 0.132D+01 Coeff: -0.540D-06 0.185D-05-0.597D-05 0.265D-04-0.391D-04-0.118D-03 Coeff: -0.484D-04-0.485D-03 0.123D-01-0.239D-02-0.325D+00 0.132D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.61D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E=-0.143763346388823E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.99D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin=-0.143763346388823E-01 IErMin=13 ErrMin= 5.99D-09 ErrMax= 5.99D-09 EMaxC= 1.00D-01 BMatC= 4.27D-15 BMatP= 3.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-06-0.873D-06 0.282D-05-0.113D-04 0.147D-04 0.166D-03 Coeff-Com: -0.806D-03 0.218D-02-0.544D-02 0.206D-02 0.791D-01-0.569D+00 Coeff-Com: 0.149D+01 Coeff: 0.250D-06-0.873D-06 0.282D-05-0.113D-04 0.147D-04 0.166D-03 Coeff: -0.806D-03 0.218D-02-0.544D-02 0.206D-02 0.791D-01-0.569D+00 Coeff: 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=1.01D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.61D-09 MaxDP=1.01D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.143763346389E-01 A.U. after 14 cycles Convg = 0.4613D-08 -V/T = 0.9999 KE=-1.437113506247D+02 PE=-1.109613759577D+03 EE= 5.969468542213D+02 Leave Link 502 at Tue Nov 10 14:36:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:36:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:36:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:36:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.67879174D-02 5.32403404D-02-1.21848934D-01 Cartesian Forces: Max 0.019224222 RMS 0.005396707 Leave Link 716 at Tue Nov 10 14:36:32 2009, MaxMem= 104857600 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 Tue Nov 10 14:36:32 2009, MaxMem= 104857600 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 203.1017102392 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 Tue Nov 10 14:36:32 2009, MaxMem= 104857600 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 6.444D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:36:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:36:32 2009, MaxMem= 104857600 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= -231.074293807431 Leave Link 401 at Tue Nov 10 14:36:33 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:36:35 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.003243 CU -0.001935 UV -0.003063 TOTAL -230.759918 ITN= 1 MaxIt= 64 E= -230.7516770160 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7619359465 DE=-1.03D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7637633682 DE=-1.83D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7641727281 DE=-4.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7642912190 DE=-1.18D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7643257903 DE=-3.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7643350972 DE=-9.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7643387311 DE=-3.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7643399545 DE=-1.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7643404266 DE=-4.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7643406471 DE=-2.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7643407604 DE=-1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7643408224 DE=-6.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7643408578 DE=-3.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7643408785 DE=-2.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7643408907 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7643408981 DE=-7.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7643409026 ( 1) 0.9361685 ( 3)-0.1598045 ( 31)-0.1486575 ( 17) 0.1393982 ( 13)-0.1175538 ( 36)-0.1138421 ( 64)-0.1134274 ( 60)-0.0424848 ( 29)-0.0411454 ( 101)-0.0401050 ( 42) 0.0347545 ( 69)-0.0347348 ( 67) 0.0345607 ( 40)-0.0330420 ( 11)-0.0321138 ( 14)-0.0315899 ( 78) 0.0313430 ( 105) 0.0275278 ( 142) 0.0264880 ( 135) 0.0149530 ( 171) 0.0146918 ( 57) 0.0132460 ( 53)-0.0129735 ( 160) 0.0128520 ( 50) 0.0109790 ( 145)-0.0108084 ( 51)-0.0106453 ( 91)-0.0105609 ( 84) 0.0102909 ( 116)-0.0102833 ( 163)-0.0101464 ( 98) 0.0096983 ( 133) 0.0088260 ( 110) 0.0080085 ( 131)-0.0073002 ( 146) 0.0071372 ( 122) 0.0068091 ( 55) 0.0062720 ( 126)-0.0061567 ( 46)-0.0060603 ( 93) 0.0060450 ( 121) 0.0056676 ( 82)-0.0056385 ( 175)-0.0051135 ( 70)-0.0048486 ( 71) 0.0048386 ( 128)-0.0039244 ( 39) 0.0038993 ( 35)-0.0038381 ( 77)-0.0037589 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195731D+01 2 -0.132605D-05 0.189668D+01 3 0.683847D-07 0.215224D-06 0.188967D+01 4 -0.286488D-06 -0.431236D-05 0.482467D-07 0.111628D+00 5 0.214168D-06 0.850525D-07 -0.169385D-05 0.225872D-06 0.104484D+00 6 -0.120851D-07 -0.153252D-06 -0.626144D-06 -0.181976D-06 -0.168825D-05 6 6 0.402206D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:37:21 2009, MaxMem= 104857600 cpu: 46.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:37:22 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434186 TIMES. Leave Link 702 at Tue Nov 10 14:37:26 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876461 KCalc= 0 KAssym= 607873 1 0 177684 411984 46266 765 2 0 72612 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99270 175659 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:37:38 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.11429403D-02 5.62409091D-02-1.36052992D-01 Cartesian Forces: Max 0.026267415 RMS 0.004021346 Leave Link 716 at Tue Nov 10 14:37:38 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:39 2009, MaxMem= 104857600 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= 85.918679119 ECS= 2.321045058 EG= 0.203586248 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.443310425 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 119.7277322600 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 Tue Nov 10 14:37:39 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:37:39 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.645852022587405E-01 DIIS: error= 9.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.645852022587405E-01 IErMin= 1 ErrMin= 9.03D-03 ErrMax= 9.03D-03 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.03D-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=3.97D-03 MaxDP=2.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.513647730767843E-01 Delta-E= -0.013220429182 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.513647730767843E-01 IErMin= 2 ErrMin= 4.22D-03 ErrMax= 4.22D-03 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: -0.713D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.683D+00 0.168D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=3.28D-03 MaxDP=1.86D-02 DE=-1.32D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.474650902872611E-01 Delta-E= -0.003899682790 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.474650902872611E-01 IErMin= 3 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 6.20D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.273D+00-0.776D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00-0.771D+00 0.150D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=6.51D-04 MaxDP=3.37D-03 DE=-3.90D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.473431403888043E-01 Delta-E= -0.000121949898 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.473431403888043E-01 IErMin= 4 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.310D+00-0.678D+00 0.147D+01 Coeff: -0.107D+00 0.310D+00-0.678D+00 0.147D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=4.20D-04 DE=-1.22D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.473408554665582E-01 Delta-E= -0.000002284922 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.473408554665582E-01 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-01-0.500D-01 0.113D+00-0.353D+00 0.127D+01 Coeff: 0.172D-01-0.500D-01 0.113D+00-0.353D+00 0.127D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.47D-05 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.473407782847346E-01 Delta-E= -0.000000077182 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.473407782847346E-01 IErMin= 6 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.482D-02-0.120D-01 0.661D-01-0.469D+00 0.141D+01 Coeff: -0.164D-02 0.482D-02-0.120D-01 0.661D-01-0.469D+00 0.141D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=3.45D-05 DE=-7.72D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.473407671480999E-01 Delta-E= -0.000000011137 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.473407671480999E-01 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-03 0.261D-02-0.494D-02-0.739D-02 0.200D+00-0.103D+01 Coeff-Com: 0.184D+01 Coeff: -0.914D-03 0.261D-02-0.494D-02-0.739D-02 0.200D+00-0.103D+01 Coeff: 0.184D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=2.89D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.473407635836622E-01 Delta-E= -0.000000003564 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.473407635836622E-01 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-03-0.286D-02 0.590D-02-0.468D-02-0.832D-01 0.586D+00 Coeff-Com: -0.149D+01 0.198D+01 Coeff: 0.990D-03-0.286D-02 0.590D-02-0.468D-02-0.832D-01 0.586D+00 Coeff: -0.149D+01 0.198D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.62D-05 DE=-3.56D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.473407629112756E-01 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.473407629112756E-01 IErMin= 9 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.752D-03-0.159D-02 0.197D-02 0.132D-01-0.114D+00 Coeff-Com: 0.356D+00-0.726D+00 0.147D+01 Coeff: -0.260D-03 0.752D-03-0.159D-02 0.197D-02 0.132D-01-0.114D+00 Coeff: 0.356D+00-0.726D+00 0.147D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.32D-06 DE=-6.72D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.473407628815465E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.473407628815465E-01 IErMin=10 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-04-0.183D-03 0.400D-03-0.652D-03-0.172D-02 0.215D-01 Coeff-Com: -0.799D-01 0.194D+00-0.562D+00 0.143D+01 Coeff: 0.627D-04-0.183D-03 0.400D-03-0.652D-03-0.172D-02 0.215D-01 Coeff: -0.799D-01 0.194D+00-0.562D+00 0.143D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=4.14D-07 DE=-2.97D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.473407628803102E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.473407628803102E-01 IErMin=11 ErrMin= 9.29D-09 ErrMax= 9.29D-09 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.555D-04-0.124D-03 0.223D-03 0.328D-03-0.581D-02 Coeff-Com: 0.238D-01-0.618D-01 0.194D+00-0.634D+00 0.148D+01 Coeff: -0.189D-04 0.555D-04-0.124D-03 0.223D-03 0.328D-03-0.581D-02 Coeff: 0.238D-01-0.618D-01 0.194D+00-0.634D+00 0.148D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.28D-07 DE=-1.24D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.473407628801965E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.02D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.473407628801965E-01 IErMin=12 ErrMin= 3.02D-09 ErrMax= 3.02D-09 EMaxC= 1.00D-01 BMatC= 7.09D-16 BMatP= 1.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-05-0.120D-04 0.274D-04-0.547D-04-0.265D-04 0.109D-02 Coeff-Com: -0.530D-02 0.158D-01-0.552D-01 0.203D+00-0.663D+00 0.150D+01 Coeff: 0.406D-05-0.120D-04 0.274D-04-0.547D-04-0.265D-04 0.109D-02 Coeff: -0.530D-02 0.158D-01-0.552D-01 0.203D+00-0.663D+00 0.150D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=4.95D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.92D-09 MaxDP=4.95D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.473407628802E-01 A.U. after 13 cycles Convg = 0.4924D-08 -V/T = 1.0010 KE=-4.958132974166D+01 PE=-1.689854145997D+02 EE= 9.888635284426D+01 Leave Link 502 at Tue Nov 10 14:37:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:37:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:37:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.10576004D-02 5.97797981D-02-1.60658874D-01 Cartesian Forces: Max 0.040183006 RMS 0.007841659 Leave Link 716 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 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: 0.047340762880 ONIOM: gridpoint 2 method: high system: model energy: -230.764340902558 ONIOM: gridpoint 3 method: low system: real energy: -0.014376334639 ONIOM: extrapolated energy = -230.826058000077 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.68732573D-02 4.97014514D-02-9.72430514D-02 ONIOM: Dipole moment (Debye): X= 0.1700 Y= 0.1263 Z= -0.2472 Tot= 0.3255 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.68732573D-02 4.97014514D-02-9.72430514D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003926952 0.002559721 0.001723725 2 1 -0.001344970 -0.000686368 0.000559668 3 1 0.000525523 0.001208207 -0.000267658 4 6 0.005117738 -0.001510198 0.000394893 5 1 0.000134757 -0.000525066 0.000871190 6 1 -0.000307551 0.000729437 0.000293592 7 6 0.000692618 -0.001465113 0.005711298 8 1 0.000192691 0.001266017 0.001063022 9 1 0.000979861 -0.000070436 -0.000391895 10 6 -0.003916112 -0.001517224 -0.003225322 11 1 -0.000218260 0.001815137 0.000966091 12 1 -0.000921183 -0.001798009 0.000268503 13 6 -0.001068474 0.001809302 0.001835437 14 1 0.000769974 0.000033155 -0.001872367 15 1 -0.000906710 -0.000776192 0.000354405 16 6 -0.000590296 -0.001049058 -0.000615111 17 1 -0.000059105 0.000949045 -0.000524762 18 1 0.001001493 0.000126495 0.001882770 19 6 -0.000603618 -0.001873369 0.001880910 20 1 -0.000375624 -0.001057001 -0.003121592 21 1 0.000520720 -0.000243656 0.000644599 22 6 -0.003208070 0.001459839 0.002465665 23 1 0.002536861 0.000848486 0.000250211 24 1 0.000612182 0.000703890 -0.001471296 25 6 -0.003014485 -0.001635491 -0.004359630 26 1 0.000295375 -0.000361976 0.001661502 27 1 0.002203626 0.000125446 -0.000222958 28 6 0.001048620 0.000614683 -0.001320052 29 1 -0.000940096 -0.000078738 0.002612421 30 1 0.000283489 -0.000358738 0.001991466 31 6 -0.002362076 0.002470765 -0.003647451 32 6 -0.000239805 -0.000315750 0.000846065 33 6 0.003597550 0.000784722 0.001397497 34 6 0.000342731 0.000460388 -0.002819151 35 1 0.000205012 0.000036942 -0.000352736 36 6 -0.001993130 -0.000677692 -0.001010180 37 1 0.000321374 0.000261419 -0.000403567 38 6 -0.003252304 -0.002170501 -0.003539330 39 1 -0.000160544 -0.000017408 0.000061678 40 1 0.000173265 -0.000075112 -0.000571551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711298 RMS 0.001687831 Leave Link 716 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007571252 RMS 0.001214309 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12143D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.33D-02 R= 8.14D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 1.4270D+00 1.6763D+00 Trust test= 8.14D-01 RLast= 5.59D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00240 0.00256 0.00270 0.00403 Eigenvalues --- 0.00449 0.00563 0.01005 0.01538 0.01689 Eigenvalues --- 0.01761 0.01899 0.01910 0.02009 0.02193 Eigenvalues --- 0.02363 0.02371 0.02443 0.02635 0.02989 Eigenvalues --- 0.03056 0.03109 0.03180 0.03807 0.03856 Eigenvalues --- 0.04098 0.04472 0.04577 0.04632 0.04695 Eigenvalues --- 0.04791 0.05007 0.05028 0.05184 0.05407 Eigenvalues --- 0.05644 0.06571 0.07312 0.07805 0.08037 Eigenvalues --- 0.08094 0.08972 0.09355 0.09472 0.09535 Eigenvalues --- 0.09844 0.10050 0.10245 0.10730 0.11273 Eigenvalues --- 0.11912 0.12232 0.12697 0.12903 0.13208 Eigenvalues --- 0.13329 0.13814 0.15506 0.15822 0.15886 Eigenvalues --- 0.15909 0.15952 0.18276 0.20744 0.21857 Eigenvalues --- 0.21940 0.22091 0.22456 0.22583 0.23369 Eigenvalues --- 0.23732 0.24594 0.25299 0.26553 0.26642 Eigenvalues --- 0.27024 0.27293 0.28039 0.28215 0.28910 Eigenvalues --- 0.29991 0.30208 0.32524 0.36979 0.37147 Eigenvalues --- 0.37163 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.39502 0.41004 0.41299 0.44181 Eigenvalues --- 0.46590 0.47872 0.50357 0.581851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.83846523D-03 EMin= 2.28974210D-03 Quartic linear search produced a step of 0.07040. Iteration 1 RMS(Cart)= 0.07570643 RMS(Int)= 0.00256946 Iteration 2 RMS(Cart)= 0.00335048 RMS(Int)= 0.00021498 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00021495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12655 -0.00019 0.00018 0.00036 0.00055 2.12710 R2 2.12492 -0.00084 0.00030 -0.00120 -0.00091 2.12401 R3 2.89439 -0.00504 0.00234 -0.01839 -0.01635 2.87804 R4 2.80247 -0.00757 0.00271 -0.02288 -0.02025 2.78222 R5 2.11816 -0.00011 0.00034 0.00089 0.00123 2.11939 R6 2.12409 -0.00020 0.00046 0.00076 0.00122 2.12531 R7 2.89503 -0.00557 0.00267 -0.01946 -0.01682 2.87821 R8 2.12171 -0.00155 -0.00001 -0.00353 -0.00354 2.11817 R9 2.11804 -0.00002 0.00021 0.00067 0.00088 2.11892 R10 2.86772 -0.00690 0.00050 -0.02066 -0.02010 2.84762 R11 2.12239 -0.00099 -0.00010 -0.00126 -0.00136 2.12103 R12 2.12546 -0.00091 -0.00020 -0.00203 -0.00223 2.12324 R13 2.86068 -0.00045 0.00137 -0.00485 -0.00351 2.85716 R14 2.11735 0.00075 0.00035 0.00310 0.00346 2.12081 R15 2.11382 0.00000 0.00023 0.00060 0.00083 2.11465 R16 2.89333 -0.00111 0.00329 -0.00567 -0.00225 2.89109 R17 2.11597 0.00051 0.00017 0.00208 0.00224 2.11821 R18 2.11580 0.00111 0.00025 0.00373 0.00398 2.11978 R19 2.85439 -0.00056 0.00221 -0.00120 0.00135 2.85574 R20 2.12107 -0.00011 0.00010 0.00103 0.00113 2.12220 R21 2.12828 -0.00014 0.00013 0.00013 0.00026 2.12855 R22 2.85595 -0.00155 0.00117 -0.00167 -0.00033 2.85562 R23 2.13722 -0.00082 0.00026 -0.00080 -0.00053 2.13669 R24 2.11986 0.00112 0.00020 0.00368 0.00388 2.12374 R25 2.87624 -0.00265 0.00118 -0.00613 -0.00500 2.87124 R26 2.12428 0.00149 0.00024 0.00486 0.00510 2.12938 R27 2.12619 0.00133 0.00032 0.00456 0.00487 2.13107 R28 2.87518 -0.00007 0.00067 0.00064 0.00117 2.87635 R29 2.12296 0.00258 0.00031 0.00782 0.00813 2.13109 R30 2.14137 -0.00094 0.00020 -0.00149 -0.00129 2.14008 R31 2.78034 0.00008 0.00070 -0.00002 0.00070 2.78104 R32 2.64483 0.00071 0.00030 0.00140 0.00189 2.64672 R33 2.66991 -0.00195 -0.00037 -0.00506 -0.00554 2.66437 R34 2.64805 0.00009 0.00010 -0.00062 -0.00053 2.64752 R35 2.03385 0.00006 0.00001 0.00033 0.00035 2.03419 R36 2.62243 0.00206 -0.00018 0.00301 0.00280 2.62523 R37 2.03402 0.00012 0.00001 0.00035 0.00036 2.03437 R38 2.65763 -0.00144 0.00042 -0.00323 -0.00301 2.65461 R39 2.03341 -0.00001 0.00004 0.00013 0.00016 2.03358 R40 2.65565 0.00007 0.00062 0.00114 0.00185 2.65749 R41 2.03327 -0.00006 -0.00005 -0.00021 -0.00026 2.03301 A1 1.87467 -0.00056 -0.00156 -0.00462 -0.00633 1.86834 A2 1.87507 0.00180 -0.00072 0.01420 0.01367 1.88874 A3 1.89829 0.00069 -0.00096 0.00778 0.00734 1.90563 A4 1.89419 -0.00017 -0.00017 -0.00481 -0.00449 1.88970 A5 1.91738 0.00127 0.00085 0.00569 0.00667 1.92405 A6 1.99997 -0.00291 0.00235 -0.01751 -0.01635 1.98362 A7 1.91201 -0.00035 0.00064 -0.00652 -0.00585 1.90617 A8 1.86265 -0.00034 -0.00068 0.00250 0.00223 1.86488 A9 2.04578 0.00034 0.00042 -0.00022 -0.00072 2.04506 A10 1.87566 -0.00002 -0.00136 -0.00573 -0.00720 1.86846 A11 1.89046 -0.00028 -0.00035 -0.00349 -0.00346 1.88700 A12 1.87019 0.00065 0.00115 0.01346 0.01474 1.88493 A13 1.90901 0.00060 0.00023 0.01167 0.01202 1.92103 A14 1.87996 0.00083 0.00131 0.00521 0.00651 1.88647 A15 1.94961 -0.00080 -0.00019 -0.00024 -0.00073 1.94888 A16 1.87912 -0.00021 -0.00101 -0.00572 -0.00685 1.87227 A17 1.91691 0.00052 0.00034 0.00263 0.00277 1.91968 A18 1.92753 -0.00091 -0.00067 -0.01355 -0.01392 1.91361 A19 1.83081 0.00158 -0.00078 0.01763 0.01674 1.84755 A20 1.90277 0.00012 -0.00101 -0.00226 -0.00322 1.89955 A21 2.07484 -0.00337 0.00234 -0.01947 -0.01691 2.05793 A22 1.89645 -0.00130 -0.00149 -0.01611 -0.01759 1.87886 A23 1.87492 0.00092 0.00012 0.00642 0.00662 1.88154 A24 1.87794 0.00205 0.00054 0.01281 0.01318 1.89112 A25 1.90334 0.00063 -0.00041 0.00892 0.00820 1.91153 A26 1.94405 -0.00071 0.00020 -0.01241 -0.01209 1.93195 A27 1.92033 -0.00016 0.00126 0.00495 0.00625 1.92658 A28 1.88417 -0.00033 -0.00159 -0.00738 -0.00890 1.87527 A29 1.89219 0.00052 -0.00099 0.01086 0.00985 1.90204 A30 1.91863 0.00009 0.00146 -0.00441 -0.00310 1.91553 A31 1.91025 0.00050 -0.00109 -0.00206 -0.00324 1.90701 A32 1.89306 0.00113 0.00005 0.01247 0.01233 1.90539 A33 1.93797 -0.00164 0.00429 0.00040 0.00512 1.94308 A34 1.88396 -0.00051 -0.00158 -0.00771 -0.00925 1.87471 A35 1.90956 0.00084 -0.00088 0.00089 -0.00031 1.90926 A36 1.92814 -0.00029 -0.00084 -0.00416 -0.00509 1.92305 A37 1.90297 -0.00015 0.00198 0.00540 0.00782 1.91079 A38 1.87303 0.00189 0.00060 0.00423 0.00457 1.87760 A39 2.10447 -0.00352 -0.00076 -0.02403 -0.02514 2.07934 A40 1.86762 -0.00118 -0.00166 -0.01588 -0.01757 1.85005 A41 1.83009 0.00255 -0.00079 0.03396 0.03336 1.86346 A42 1.87371 0.00049 0.00040 -0.00411 -0.00371 1.87000 A43 1.81486 0.00038 0.00064 0.01809 0.01868 1.83354 A44 1.91297 0.00026 -0.00058 -0.01746 -0.01811 1.89486 A45 2.13517 -0.00101 0.00151 0.00968 0.01070 2.14587 A46 1.86712 -0.00059 -0.00168 -0.01424 -0.01581 1.85131 A47 1.85948 0.00057 -0.00014 0.01129 0.01064 1.87012 A48 1.85847 0.00037 -0.00014 -0.00902 -0.00888 1.84959 A49 1.83621 -0.00032 0.00014 0.00421 0.00458 1.84079 A50 1.87542 -0.00009 -0.00058 -0.01416 -0.01480 1.86062 A51 2.17380 0.00012 0.00293 0.02174 0.02399 2.19779 A52 1.86000 -0.00032 -0.00195 -0.01373 -0.01579 1.84421 A53 1.87846 0.00057 -0.00135 -0.00408 -0.00569 1.87277 A54 1.82075 -0.00004 0.00014 0.00048 0.00106 1.82181 A55 1.85735 0.00093 -0.00144 0.00213 0.00108 1.85843 A56 1.84473 0.00051 0.00124 0.00491 0.00599 1.85072 A57 2.13083 -0.00084 0.00137 0.00743 0.00806 2.13890 A58 1.85949 -0.00068 -0.00185 -0.01339 -0.01527 1.84422 A59 1.90184 0.00012 -0.00074 -0.01212 -0.01283 1.88901 A60 1.85330 -0.00009 0.00113 0.00840 0.00973 1.86303 A61 2.17554 -0.00069 -0.00029 -0.00357 -0.00454 2.17100 A62 2.04107 -0.00009 0.00029 0.00428 0.00444 2.04550 A63 2.05912 0.00083 0.00010 0.00492 0.00472 2.06384 A64 2.09220 0.00027 0.00039 0.00299 0.00350 2.09571 A65 2.09782 -0.00015 -0.00018 -0.00108 -0.00134 2.09648 A66 2.08640 -0.00011 -0.00029 -0.00089 -0.00126 2.08515 A67 2.11422 -0.00094 0.00019 -0.00410 -0.00409 2.11013 A68 2.08607 0.00034 -0.00012 0.00166 0.00158 2.08764 A69 2.07807 0.00063 0.00000 0.00371 0.00376 2.08183 A70 2.10843 -0.00071 0.00017 -0.00270 -0.00286 2.10557 A71 2.07564 0.00054 -0.00021 0.00317 0.00300 2.07864 A72 2.09082 0.00027 -0.00006 0.00233 0.00233 2.09315 A73 2.09249 -0.00011 0.00059 0.00327 0.00391 2.09640 A74 2.08421 0.00039 -0.00057 -0.00021 -0.00081 2.08340 A75 2.10102 -0.00028 -0.00011 -0.00293 -0.00305 2.09797 A76 2.09961 0.00022 -0.00089 -0.00140 -0.00224 2.09737 A77 2.10988 -0.00125 0.00089 -0.00707 -0.00649 2.10339 A78 2.06195 0.00098 -0.00046 0.00480 0.00410 2.06604 D1 -3.11003 -0.00050 -0.00070 -0.04379 -0.04424 3.12892 D2 1.14758 -0.00011 0.00094 -0.03510 -0.03403 1.11354 D3 -0.94774 -0.00091 -0.00031 -0.05433 -0.05447 -1.00221 D4 1.15119 -0.00070 0.00161 -0.04337 -0.04165 1.10954 D5 -0.87439 -0.00031 0.00326 -0.03467 -0.03144 -0.90583 D6 -2.96971 -0.00112 0.00201 -0.05390 -0.05188 -3.02159 D7 -0.99882 -0.00018 -0.00093 -0.03485 -0.03567 -1.03448 D8 -3.02440 0.00020 0.00071 -0.02616 -0.02546 -3.04986 D9 1.16347 -0.00060 -0.00054 -0.04539 -0.04590 1.11757 D10 -0.16110 0.00027 0.00978 0.08351 0.09332 -0.06777 D11 2.81336 0.00001 0.00585 0.05801 0.06386 2.87722 D12 1.88622 0.00072 0.00782 0.08570 0.09381 1.98003 D13 -1.42251 0.00046 0.00389 0.06020 0.06436 -1.35816 D14 -2.25947 -0.00062 0.00984 0.07119 0.08136 -2.17811 D15 0.71498 -0.00088 0.00591 0.04569 0.05190 0.76689 D16 1.15536 -0.00035 0.00059 -0.04329 -0.04248 1.11289 D17 -3.09021 0.00019 0.00023 -0.04095 -0.04044 -3.13065 D18 -0.97057 -0.00089 0.00013 -0.05446 -0.05386 -1.02443 D19 -2.95466 -0.00080 0.00147 -0.05526 -0.05383 -3.00849 D20 -0.91705 -0.00027 0.00111 -0.05292 -0.05179 -0.96884 D21 1.20259 -0.00134 0.00102 -0.06644 -0.06521 1.13738 D22 -0.93597 -0.00063 0.00031 -0.05676 -0.05640 -0.99236 D23 1.10164 -0.00010 -0.00005 -0.05442 -0.05436 1.04728 D24 -3.06190 -0.00117 -0.00014 -0.06793 -0.06778 -3.12968 D25 1.07045 0.00007 -0.00189 0.02738 0.02549 1.09595 D26 -0.95804 0.00070 0.00076 0.03797 0.03876 -0.91928 D27 -3.11762 0.00040 -0.00090 0.03750 0.03656 -3.08106 D28 -1.05092 -0.00051 -0.00228 0.01095 0.00878 -1.04214 D29 -3.07942 0.00012 0.00037 0.02154 0.02205 -3.05737 D30 1.04418 -0.00018 -0.00128 0.02107 0.01985 1.06403 D31 -3.12085 -0.00002 -0.00082 0.02469 0.02391 -3.09694 D32 1.13384 0.00061 0.00183 0.03528 0.03719 1.17102 D33 -1.02574 0.00031 0.00017 0.03481 0.03498 -0.99076 D34 1.24402 -0.00071 -0.00019 0.01263 0.01251 1.25653 D35 -0.83371 -0.00027 0.00191 0.02365 0.02568 -0.80803 D36 -2.96590 0.00020 -0.00089 0.03422 0.03348 -2.93242 D37 -2.96676 -0.00012 0.00038 0.02818 0.02858 -2.93817 D38 1.23870 0.00032 0.00249 0.03920 0.04176 1.28046 D39 -0.89349 0.00080 -0.00031 0.04977 0.04955 -0.84394 D40 -0.92771 -0.00011 -0.00101 0.01923 0.01824 -0.90947 D41 -3.00544 0.00032 0.00109 0.03025 0.03142 -2.97402 D42 1.14556 0.00080 -0.00171 0.04083 0.03921 1.18477 D43 -3.01106 -0.00020 0.00760 0.08965 0.09744 -2.91362 D44 -0.95962 0.00011 0.00509 0.08638 0.09155 -0.86807 D45 1.16216 -0.00053 0.00666 0.08964 0.09669 1.25885 D46 -0.93097 0.00078 0.00726 0.10994 0.11730 -0.81367 D47 1.12047 0.00110 0.00475 0.10667 0.11141 1.23188 D48 -3.04093 0.00045 0.00632 0.10994 0.11654 -2.92439 D49 1.12495 0.00074 0.00561 0.10490 0.11054 1.23549 D50 -3.10680 0.00106 0.00310 0.10162 0.10465 -3.00215 D51 -0.98502 0.00041 0.00467 0.10489 0.10979 -0.87523 D52 -0.90743 0.00107 0.00325 0.06446 0.06770 -0.83974 D53 1.10967 0.00062 0.00262 0.05081 0.05346 1.16313 D54 -3.02375 0.00035 0.00314 0.03073 0.03380 -2.98995 D55 -3.01780 0.00095 0.00245 0.06619 0.06867 -2.94913 D56 -1.00069 0.00049 0.00182 0.05254 0.05443 -0.94626 D57 1.14907 0.00022 0.00234 0.03246 0.03477 1.18384 D58 1.19369 0.00122 0.00552 0.07763 0.08321 1.27690 D59 -3.07239 0.00077 0.00488 0.06398 0.06898 -3.00341 D60 -0.92262 0.00050 0.00541 0.04390 0.04931 -0.87331 D61 3.11225 -0.00045 0.00191 0.00753 0.00971 3.12196 D62 -1.17972 -0.00082 0.00006 -0.00727 -0.00705 -1.18678 D63 1.01220 -0.00089 0.00060 -0.03005 -0.02935 0.98285 D64 0.96075 -0.00001 0.00046 -0.01279 -0.01210 0.94865 D65 2.95196 -0.00038 -0.00140 -0.02758 -0.02886 2.92310 D66 -1.13929 -0.00046 -0.00086 -0.05036 -0.05116 -1.19046 D67 -1.02149 -0.00005 0.00254 -0.00859 -0.00585 -1.02735 D68 0.96972 -0.00042 0.00068 -0.02338 -0.02262 0.94710 D69 -3.12154 -0.00049 0.00122 -0.04616 -0.04492 3.11673 D70 2.60245 -0.00087 -0.00339 -0.05528 -0.05834 2.54411 D71 -1.70359 -0.00142 -0.00579 -0.07501 -0.08041 -1.78400 D72 0.42736 -0.00147 -0.00388 -0.07116 -0.07470 0.35265 D73 0.52374 -0.00120 -0.00515 -0.09683 -0.10189 0.42185 D74 2.50089 -0.00176 -0.00756 -0.11656 -0.12397 2.37692 D75 -1.65135 -0.00181 -0.00564 -0.11270 -0.11826 -1.76961 D76 -1.46463 -0.00096 -0.00311 -0.08164 -0.08464 -1.54926 D77 0.51253 -0.00152 -0.00551 -0.10138 -0.10672 0.40581 D78 2.64347 -0.00157 -0.00360 -0.09752 -0.10101 2.54246 D79 2.68384 -0.00068 -0.00387 -0.01485 -0.01862 2.66522 D80 -1.62672 -0.00083 -0.00602 -0.02688 -0.03276 -1.65948 D81 0.48854 -0.00109 -0.00252 -0.00562 -0.00783 0.48071 D82 0.52714 -0.00091 -0.00513 -0.03504 -0.04004 0.48710 D83 2.49977 -0.00105 -0.00727 -0.04707 -0.05418 2.44559 D84 -1.66816 -0.00131 -0.00377 -0.02581 -0.02925 -1.69741 D85 -1.44424 -0.00076 -0.00241 -0.01810 -0.02045 -1.46468 D86 0.52839 -0.00090 -0.00456 -0.03013 -0.03458 0.49381 D87 2.64364 -0.00117 -0.00106 -0.00887 -0.00965 2.63399 D88 0.49616 0.00043 -0.00237 0.05497 0.05271 0.54887 D89 -2.51140 -0.00007 -0.00324 0.00428 0.00123 -2.51017 D90 -1.67903 -0.00034 -0.00071 0.05766 0.05716 -1.62187 D91 1.59660 -0.00084 -0.00158 0.00697 0.00567 1.60227 D92 2.60735 0.00044 0.00120 0.07466 0.07601 2.68336 D93 -0.40020 -0.00006 0.00033 0.02397 0.02452 -0.37568 D94 -2.79970 -0.00083 -0.00362 -0.06439 -0.06798 -2.86768 D95 0.21662 -0.00077 -0.00437 -0.05501 -0.05935 0.15727 D96 0.20658 -0.00039 -0.00272 -0.01328 -0.01602 0.19056 D97 -3.06028 -0.00033 -0.00347 -0.00390 -0.00740 -3.06768 D98 2.81189 0.00135 0.00407 0.07053 0.07466 2.88656 D99 -0.22329 0.00087 0.00326 0.05632 0.05972 -0.16357 D100 -0.20489 0.00100 0.00329 0.02401 0.02717 -0.17771 D101 3.04311 0.00052 0.00248 0.00981 0.01223 3.05535 D102 -0.00257 -0.00055 0.00008 -0.01611 -0.01597 -0.01853 D103 3.00065 0.00025 -0.00069 0.00724 0.00649 3.00714 D104 -3.01971 -0.00061 0.00081 -0.02540 -0.02453 -3.04424 D105 -0.01649 0.00020 0.00005 -0.00206 -0.00207 -0.01857 D106 -0.00495 -0.00030 -0.00109 -0.00369 -0.00466 -0.00961 D107 -3.03481 -0.00026 -0.00018 -0.00484 -0.00495 -3.03976 D108 3.03071 0.00016 -0.00029 0.01033 0.01011 3.04082 D109 0.00086 0.00020 0.00062 0.00918 0.00981 0.01067 D110 2.77160 0.00072 -0.00149 0.01041 0.00864 2.78023 D111 -0.20737 0.00119 0.00226 0.03632 0.03846 -0.16891 D112 -0.23043 -0.00011 -0.00071 -0.01320 -0.01405 -0.24448 D113 3.07379 0.00035 0.00304 0.01271 0.01577 3.08956 D114 -2.76818 -0.00033 0.00220 -0.00018 0.00207 -2.76611 D115 0.20978 -0.00065 -0.00168 -0.02569 -0.02744 0.18235 D116 0.26058 -0.00033 0.00126 0.00116 0.00252 0.26310 D117 -3.04463 -0.00065 -0.00262 -0.02435 -0.02699 -3.07163 Item Value Threshold Converged? Maximum Force 0.007571 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.369392 0.001800 NO RMS Displacement 0.075576 0.001200 NO Predicted change in Energy=-3.087976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.256187 1.241163 1.499571 2 1 0 0.078847 0.278168 1.022713 3 1 0 -1.306072 1.079220 1.866786 4 6 0 -0.287387 2.319268 0.424293 5 1 0 -0.632409 3.284543 0.879311 6 1 0 -1.067435 2.010248 -0.324644 7 6 0 1.008605 2.587546 -0.329505 8 1 0 1.309991 1.678534 -0.911955 9 1 0 0.817686 3.408578 -1.068921 10 6 0 2.120480 2.993998 0.602842 11 1 0 2.290004 2.114789 1.279631 12 1 0 1.766128 3.849962 1.238581 13 6 0 3.451773 3.372316 -0.005856 14 1 0 3.361640 4.368033 -0.515703 15 1 0 3.758947 2.625395 -0.780432 16 6 0 4.526801 3.464220 1.078789 17 1 0 5.434323 3.970012 0.658062 18 1 0 4.147337 4.101282 1.920487 19 6 0 4.908153 2.095023 1.592174 20 1 0 3.978284 1.510630 1.826713 21 1 0 5.416192 1.545437 0.750401 22 6 0 5.807642 1.986960 2.801618 23 1 0 5.918418 0.877088 2.987000 24 1 0 6.830342 2.359201 2.521392 25 6 0 5.478613 2.633536 4.136624 26 1 0 5.882721 1.930317 4.918868 27 1 0 6.110894 3.564564 4.208326 28 6 0 4.097686 3.077928 4.597429 29 1 0 4.103941 3.025059 5.723898 30 1 0 4.022358 4.178971 4.343372 31 6 0 2.860006 2.445542 4.113670 32 6 0 2.751084 1.098159 3.747156 33 6 0 1.741952 3.282351 3.919771 34 6 0 1.650074 0.660780 2.999295 35 1 0 3.561327 0.417488 3.944480 36 6 0 0.641527 2.845738 3.192896 37 1 0 1.773401 4.301026 4.266558 38 6 0 0.634913 1.557941 2.627943 39 1 0 1.642052 -0.346114 2.619637 40 1 0 -0.156906 3.534484 2.979514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125612 0.000000 3 H 1.123980 1.808907 0.000000 4 C 1.522992 2.158315 2.157828 0.000000 5 H 2.168332 3.092691 2.508461 1.121533 0.000000 6 H 2.139480 2.475770 2.392933 1.124667 1.806262 7 C 2.599608 2.833050 3.529372 1.523083 2.154058 8 H 2.908550 2.686947 3.863207 2.178926 3.092057 9 H 3.528178 3.836703 4.307509 2.153479 2.431825 10 C 3.086276 3.423491 4.123734 2.506983 2.781951 11 H 2.700867 2.885896 3.787996 2.723299 3.173181 12 H 3.311149 3.956164 4.184503 2.687567 2.490333 13 C 4.533993 4.691305 5.603763 3.908357 4.179924 14 H 5.189153 5.465386 6.187089 4.289106 4.367201 15 H 4.820354 4.722706 5.920544 4.232954 4.740594 16 C 5.291126 5.471596 6.350714 4.991561 5.166190 17 H 6.366841 6.514891 7.433076 5.959662 6.109342 18 H 5.267682 5.654627 6.235015 5.008088 4.959545 19 C 5.235271 5.191093 6.302686 5.329903 5.711476 20 H 4.255630 4.167852 5.302089 4.562525 5.030192 21 H 5.729723 5.492484 6.830264 5.765065 6.294973 22 C 6.246724 6.237272 7.232069 6.550685 6.844943 23 H 6.361662 6.190131 7.313617 6.867268 7.290510 24 H 7.246587 7.222148 8.262450 7.420343 7.697100 25 C 6.463798 6.663458 7.321203 6.864905 6.955465 26 H 7.060646 7.182936 7.856100 7.643476 7.784528 27 H 7.298991 7.571930 8.165239 7.537086 7.525483 28 C 5.650367 6.063688 6.375880 6.100778 6.020042 29 H 6.327554 6.771110 6.923282 6.918649 6.780145 30 H 5.918097 6.464853 6.643350 6.114865 5.870825 31 C 4.242016 4.688962 4.926614 4.851137 4.833422 32 C 3.757096 3.903310 4.471763 4.665280 4.944981 33 C 3.743845 4.492658 4.284738 4.155010 3.857719 34 C 2.493963 2.553825 3.193191 3.624220 4.072861 35 H 4.607542 4.547944 5.333505 5.551674 5.933186 36 C 2.499580 3.408624 2.944876 2.967358 2.677338 37 H 4.597630 5.438513 5.061827 4.789281 4.277220 38 C 1.472288 2.126921 2.139149 2.507256 2.764955 39 H 2.716120 2.320237 3.360029 3.955569 4.624238 40 H 2.731192 3.806343 2.930370 2.832478 2.167817 6 7 8 9 10 6 H 0.000000 7 C 2.154818 0.000000 8 H 2.471260 1.120886 0.000000 9 H 2.462308 1.121285 1.805562 0.000000 10 C 3.462773 1.506897 2.163781 2.159616 0.000000 11 H 3.722502 2.110639 2.440039 3.058971 1.122403 12 H 3.722540 2.150913 3.089978 2.533561 1.123568 13 C 4.730761 2.586442 2.877002 2.840745 1.511945 14 H 5.021191 2.956615 3.405830 2.774582 2.163237 15 H 4.886728 2.787319 2.628921 3.057387 2.175750 16 C 5.948036 3.889672 4.183252 4.286407 2.497601 17 H 6.861432 4.740620 4.972518 4.960949 3.455027 18 H 6.050363 4.147951 4.684332 4.528021 2.659025 19 C 6.276068 4.375146 4.403509 5.053590 3.091610 20 H 5.507926 3.824659 3.827307 4.687887 2.673888 21 H 6.588565 4.656072 4.431932 5.284646 3.603029 22 C 7.552532 5.761544 5.840771 6.473154 4.409524 23 H 7.813654 6.166939 6.089479 6.991166 4.958815 24 H 8.402177 6.486322 6.536470 7.081212 5.125095 25 C 7.946204 6.318971 6.616463 7.030123 4.888211 26 H 8.706634 7.192661 7.414293 7.980818 5.823568 27 H 8.630882 6.897813 7.267946 7.476076 5.408184 28 C 7.214238 5.835887 6.331102 6.555552 4.457927 29 H 8.022333 6.812944 7.324877 7.555723 5.491838 30 H 7.238766 5.783694 6.420871 6.336904 4.360374 31 C 5.942466 4.815563 5.314861 5.653119 3.629547 32 C 5.656196 4.676930 4.911303 5.680727 3.725396 33 C 5.246519 4.367710 5.109246 5.075160 3.350887 34 C 4.500499 3.899336 4.055781 4.979322 3.377599 35 H 6.495210 5.430699 5.499428 6.450455 4.458810 36 C 3.998960 3.550875 4.319608 4.302430 2.986245 37 H 5.864908 4.964344 5.823161 5.493377 3.905330 38 C 3.438073 3.153765 3.605711 4.138245 2.893130 39 H 4.643549 4.207737 4.084312 5.327546 3.930992 40 H 3.750976 3.633829 4.554105 4.165995 3.335743 11 12 13 14 15 11 H 0.000000 12 H 1.812997 0.000000 13 C 2.140925 2.148992 0.000000 14 H 3.073880 2.427255 1.122283 0.000000 15 H 2.581157 3.089871 1.119024 1.806854 0.000000 16 C 2.620031 2.792068 1.529897 2.171838 2.179433 17 H 3.703370 3.715787 2.174519 2.414987 2.585371 18 H 2.794019 2.489641 2.173936 2.573616 3.102266 19 C 2.636812 3.616235 2.511219 3.464307 2.689095 20 H 1.874726 3.272921 2.664845 3.745920 2.843944 21 H 3.221381 4.344205 2.787177 3.713657 2.501244 22 C 3.834914 4.716746 3.918066 4.759942 4.175624 23 H 4.196713 5.397820 4.611690 5.567112 4.681179 24 H 4.713425 5.432700 4.339137 5.029040 4.517341 25 C 4.312626 4.864246 4.670548 5.397610 5.209103 26 H 5.117196 5.846014 5.678184 6.467833 6.121730 27 H 5.027754 5.270467 4.986703 5.524527 5.594765 28 C 3.899120 4.161017 4.657692 5.324495 5.407487 29 H 4.885741 5.124831 5.777195 6.425512 6.525723 30 H 4.080247 3.852083 4.460050 4.907433 5.360630 31 C 2.909652 3.381582 4.263753 5.037727 4.979224 32 C 2.708286 3.851689 4.443856 5.407108 4.883369 33 C 2.938351 2.740720 4.282771 4.845154 5.156721 34 C 2.341132 3.644786 4.430517 5.387801 4.753252 35 H 3.405659 4.725093 4.934386 5.961536 5.219071 36 C 2.629134 2.468307 4.290312 4.844595 5.055116 37 H 3.737412 3.061398 4.683263 5.039545 5.676464 38 C 2.206207 2.909181 4.261872 5.021371 4.745110 39 H 2.876021 4.419249 4.898472 5.916968 4.987142 40 H 3.300380 2.613127 4.686288 5.029066 5.504320 16 17 18 19 20 16 C 0.000000 17 H 1.120908 0.000000 18 H 1.121738 1.807563 0.000000 19 C 1.511190 2.159862 2.170646 0.000000 20 H 2.162585 3.087775 2.597855 1.123022 0.000000 21 H 2.140230 2.426400 3.084062 1.126379 1.796451 22 C 2.605953 2.943925 2.829021 1.511129 2.126941 23 H 3.503016 3.901855 3.830092 2.109393 2.347714 24 H 2.934020 2.831180 3.254911 2.151289 3.055631 25 C 3.308525 3.726731 2.972850 2.662639 2.974491 26 H 4.351734 4.745090 4.088390 3.470418 3.655741 27 H 3.509048 3.636827 3.062323 3.232706 3.799836 28 C 3.565696 4.254530 2.866310 3.264125 3.185522 29 H 4.684944 5.322175 3.952982 4.310784 4.182982 30 H 3.379768 3.952065 2.427349 3.563224 3.668183 31 C 3.609212 4.570814 3.034591 3.267370 2.711970 32 C 3.983917 4.998981 3.782193 3.207901 2.316086 33 C 3.982416 4.974458 3.233212 4.105153 3.538513 34 C 4.452323 5.545533 4.386024 3.827809 2.741854 35 H 4.292656 5.189324 4.243853 3.187696 2.419452 36 C 4.466242 5.537172 3.935241 4.618439 3.844857 37 H 4.294569 5.151036 3.343579 4.673911 4.312849 38 C 4.602235 5.721263 4.393882 4.429656 3.438363 39 H 5.021417 6.071082 5.152144 4.205026 3.087751 40 H 5.055175 6.069651 4.468703 5.445326 4.746023 21 22 23 24 25 21 H 0.000000 22 C 2.134401 0.000000 23 H 2.387738 1.130687 0.000000 24 H 2.407995 1.123835 1.801403 0.000000 25 C 3.557297 1.519395 2.144801 2.124006 0.000000 26 H 4.212114 2.119338 2.200610 2.613392 1.126821 27 H 4.064078 2.135328 2.958245 2.194596 1.127712 28 C 4.345872 2.709076 3.279061 3.506266 1.522099 29 H 5.352285 3.538356 3.923865 4.258247 2.135990 30 H 4.667731 3.220117 4.041933 3.809980 2.133494 31 C 4.319242 3.258885 3.617087 4.278594 2.625447 32 C 4.035269 3.320625 3.264768 4.442191 3.154121 33 C 5.153816 4.411138 4.908994 5.357180 3.798766 34 C 4.474795 4.368433 4.273840 5.472495 4.454548 35 H 3.861985 2.969058 2.585320 4.059789 2.936627 36 C 5.518514 5.251604 5.635917 6.244123 4.932855 37 H 5.764248 4.876069 5.526462 5.691128 4.065219 38 C 5.136726 5.193394 5.339280 6.247936 5.185986 39 H 4.616941 4.777917 4.463013 5.852071 5.089083 40 H 6.323344 6.164601 6.631091 7.100197 5.823203 26 27 28 29 30 26 H 0.000000 27 H 1.796579 0.000000 28 C 2.146318 2.107420 0.000000 29 H 2.238435 2.572136 1.127726 0.000000 30 H 2.974658 2.181219 1.132483 1.801116 0.000000 31 C 3.170269 3.439396 1.471661 2.115667 2.099667 32 C 3.445656 4.193346 2.540824 3.074195 3.385707 33 C 4.469022 4.387546 2.459775 2.983297 2.486688 34 C 4.817862 5.458263 3.793078 4.362882 4.451061 35 H 2.937168 4.058817 2.791409 3.203153 3.810567 36 C 5.593487 5.609081 3.737869 4.292603 3.811972 37 H 4.788766 4.399956 2.647215 3.030404 2.253576 38 C 5.738161 6.042393 4.263805 4.875605 4.613814 39 H 5.334030 6.147185 4.654660 5.202129 5.395694 40 H 6.543053 6.387190 4.574675 5.093719 4.443165 31 32 33 34 35 31 C 0.000000 32 C 1.400585 0.000000 33 C 1.409926 2.412227 0.000000 34 C 2.427168 1.401007 2.779992 0.000000 35 H 2.152553 1.076449 3.393844 2.146032 0.000000 36 C 2.435083 2.794901 1.389213 2.414268 3.871242 37 H 2.155668 3.388805 1.076545 3.856495 4.287457 38 C 2.818910 2.437666 2.422384 1.404760 3.405555 39 H 3.392475 2.141769 3.855656 1.076122 2.453959 40 H 3.402038 3.870577 2.133850 3.394664 4.946927 36 37 38 39 40 36 C 0.000000 37 H 2.133484 0.000000 38 C 1.406284 3.392009 0.000000 39 H 3.393758 4.932090 2.154025 0.000000 40 H 1.075824 2.443389 2.158078 4.292412 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): 0.7934375 0.4546049 0.3498694 Leave Link 202 at Tue Nov 10 14:37:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:40 2009, MaxMem= 104857600 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= 562.400671094 ECS= 6.586385051 EG= 0.707850928 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.694907072 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 657.1347585803 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 Tue Nov 10 14:37:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:37:41 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:41 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.927700146144161E-02 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.927700146144161E-02 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.56D-03 BMatP= 5.56D-03 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-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=1.63D-03 MaxDP=2.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.115751548164553E-01 Delta-E= -0.020852156278 Rises=F Damp=F DIIS: error= 4.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.115751548164553E-01 IErMin= 2 ErrMin= 4.45D-03 ErrMax= 4.45D-03 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 5.56D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.45D-02 Coeff-Com: -0.615D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.70D-02 DE=-2.09D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.163771734792135E-01 Delta-E= -0.004802018663 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.163771734792135E-01 IErMin= 3 ErrMin= 5.84D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 9.31D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: 0.192D+00-0.604D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.191D+00-0.600D+00 0.141D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=2.87D-03 DE=-4.80D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.164859969986537E-01 Delta-E= -0.000108823519 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.164859969986537E-01 IErMin= 4 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-01 0.250D+00-0.657D+00 0.148D+01 Coeff: -0.777D-01 0.250D+00-0.657D+00 0.148D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=3.28D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.164884604729423E-01 Delta-E= -0.000002463474 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.164884604729423E-01 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.730D-01 0.198D+00-0.575D+00 0.143D+01 Coeff: 0.226D-01-0.730D-01 0.198D+00-0.575D+00 0.143D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=9.33D-05 DE=-2.46D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.164885766922680E-01 Delta-E= -0.000000116219 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.164885766922680E-01 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.167D-01-0.460D-01 0.149D+00-0.528D+00 0.141D+01 Coeff: -0.516D-02 0.167D-01-0.460D-01 0.149D+00-0.528D+00 0.141D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.39D-05 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.164885869542104E-01 Delta-E= -0.000000010262 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.164885869542104E-01 IErMin= 7 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.335D-03-0.607D-03-0.544D-02 0.797D-01-0.571D+00 Coeff-Com: 0.150D+01 Coeff: -0.107D-03 0.335D-03-0.607D-03-0.544D-02 0.797D-01-0.571D+00 Coeff: 0.150D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.12D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.164885895701445E-01 Delta-E= -0.000000002616 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.164885895701445E-01 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.222D-02 0.601D-02-0.179D-01 0.492D-01-0.242D-02 Coeff-Com: -0.761D+00 0.173D+01 Coeff: 0.689D-03-0.222D-02 0.601D-02-0.179D-01 0.492D-01-0.242D-02 Coeff: -0.761D+00 0.173D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.54D-05 DE=-2.62D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.164885904185894E-01 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.164885904185894E-01 IErMin= 9 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 5.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.414D-03-0.111D-02 0.332D-02-0.967D-02 0.432D-01 Coeff-Com: -0.467D-01-0.358D+00 0.137D+01 Coeff: -0.128D-03 0.414D-03-0.111D-02 0.332D-02-0.967D-02 0.432D-01 Coeff: -0.467D-01-0.358D+00 0.137D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=5.57D-06 DE=-8.48D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.164885905174970E-01 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.164885905174970E-01 IErMin=10 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 9.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.599D-04-0.166D-03 0.523D-03-0.174D-02 0.119D-02 Coeff-Com: 0.251D-01-0.400D-01-0.230D+00 0.124D+01 Coeff: -0.184D-04 0.599D-04-0.166D-03 0.523D-03-0.174D-02 0.119D-02 Coeff: 0.251D-01-0.400D-01-0.230D+00 0.124D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=1.27D-06 DE=-9.89D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.164885905268193E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.164885905268193E-01 IErMin=11 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 8.35D-14 BMatP= 9.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-05-0.343D-05 0.952D-05-0.294D-04 0.145D-03-0.614D-03 Coeff-Com: -0.919D-03 0.788D-02 0.145D-01-0.291D+00 0.127D+01 Coeff: 0.100D-05-0.343D-05 0.952D-05-0.294D-04 0.145D-03-0.614D-03 Coeff: -0.919D-03 0.788D-02 0.145D-01-0.291D+00 0.127D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.66D-07 DE=-9.32D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.164885905251140E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.164885905268193E-01 IErMin=12 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 8.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-07-0.222D-06 0.400D-06 0.241D-05-0.497D-04 0.198D-03 Coeff-Com: 0.996D-03-0.388D-02-0.403D-02 0.901D-01-0.577D+00 0.149D+01 Coeff: 0.893D-07-0.222D-06 0.400D-06 0.241D-05-0.497D-04 0.198D-03 Coeff: 0.996D-03-0.388D-02-0.403D-02 0.901D-01-0.577D+00 0.149D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=1.63D-07 DE= 1.71D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.89D-09 MaxDP=1.63D-07 DE= 1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.164885905251E-01 A.U. after 13 cycles Convg = 0.6894D-08 -V/T = 0.9999 KE=-1.437278472013D+02 PE=-1.111123135745D+03 EE= 5.976997357752D+02 Leave Link 502 at Tue Nov 10 14:37:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:37:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:37:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:37:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.84610518D-02 5.13324733D-02-9.44736307D-02 Cartesian Forces: Max 0.017581626 RMS 0.005468289 Leave Link 716 at Tue Nov 10 14:37:42 2009, MaxMem= 104857600 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 Tue Nov 10 14:37:42 2009, MaxMem= 104857600 cpu: 0.0 (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 203.1144932509 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 Tue Nov 10 14:37:42 2009, MaxMem= 104857600 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 6.253D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:37:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:37:42 2009, MaxMem= 104857600 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= -231.076461120859 Leave Link 401 at Tue Nov 10 14:37:43 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:37:44 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000315 CU -0.000425 UV -0.000344 TOTAL -230.766043 ITN= 1 MaxIt= 64 E= -230.7649590464 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7663124103 DE=-1.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7665137934 DE=-2.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7665477213 DE=-3.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7665555909 DE=-7.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7665579568 DE=-2.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7665588107 DE=-8.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7665591649 DE=-3.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7665593286 DE=-1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7665594107 DE=-8.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7665594540 DE=-4.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7665594778 DE=-2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7665594911 DE=-1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7665594987 DE=-7.59D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7665595031 ( 1) 0.9365887 ( 3)-0.1583997 ( 31)-0.1489418 ( 17) 0.1392536 ( 13)-0.1170953 ( 36)-0.1134330 ( 64)-0.1130356 ( 60)-0.0423664 ( 29)-0.0413067 ( 101)-0.0399318 ( 69)-0.0344596 ( 67) 0.0343971 ( 42) 0.0343725 ( 40)-0.0330325 ( 11)-0.0322760 ( 14)-0.0317198 ( 78) 0.0315320 ( 105) 0.0272650 ( 142) 0.0263982 ( 135) 0.0148330 ( 171) 0.0146055 ( 57) 0.0138012 ( 53)-0.0135507 ( 160) 0.0127538 ( 50) 0.0114037 ( 51)-0.0110953 ( 91)-0.0110354 ( 84) 0.0107764 ( 145)-0.0107059 ( 116)-0.0102745 ( 163)-0.0100831 ( 98) 0.0096020 ( 133) 0.0088752 ( 110) 0.0078883 ( 131)-0.0076367 ( 146) 0.0071445 ( 122) 0.0071082 ( 55) 0.0067680 ( 46)-0.0065947 ( 126)-0.0064029 ( 93) 0.0063191 ( 121) 0.0058942 ( 82)-0.0058930 ( 175)-0.0050664 ( 128)-0.0041495 ( 119) 0.0038038 ( 21) 0.0032586 ( 24) 0.0026914 ( 71) 0.0023086 ( 70)-0.0022617 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195758D+01 2 0.137178D-06 0.189684D+01 3 -0.169669D-06 0.534000D-07 0.189092D+01 4 -0.649820D-06 -0.821142D-07 -0.529157D-06 0.110416D+00 5 0.156111D-06 -0.392502D-06 -0.851952D-07 0.638563D-07 0.104340D+00 6 -0.485349D-07 -0.177805D-06 -0.876354D-06 0.833248D-07 0.176045D-06 6 6 0.398976D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:38:24 2009, MaxMem= 104857600 cpu: 39.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:38:24 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433854 TIMES. Leave Link 702 at Tue Nov 10 14:38:28 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875704 KCalc= 0 KAssym= 607580 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:38:40 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.60271890D-02 5.26915217D-02-1.23079494D-01 Cartesian Forces: Max 0.024417885 RMS 0.003957739 Leave Link 716 at Tue Nov 10 14:38:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:40 2009, MaxMem= 104857600 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= 85.919358241 ECS= 2.325129599 EG= 0.203511212 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.447999053 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 119.7324208874 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 Tue Nov 10 14:38:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:38:40 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.482525936222231E-01 DIIS: error= 3.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.482525936222231E-01 IErMin= 1 ErrMin= 3.63D-03 ErrMax= 3.63D-03 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 5.02D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-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=1.45D-03 MaxDP=7.40D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.463869398092527E-01 Delta-E= -0.001865653813 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.463869398092527E-01 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 5.02D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: -0.586D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=5.50D-03 DE=-1.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.459264849530712E-01 Delta-E= -0.000460454856 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.459264849530712E-01 IErMin= 3 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 8.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.238D+00-0.758D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.755D+00 0.152D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=1.53D-03 DE=-4.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.459075851956499E-01 Delta-E= -0.000018899757 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.459075851956499E-01 IErMin= 4 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.400D+00-0.896D+00 0.162D+01 Coeff: -0.123D+00 0.400D+00-0.896D+00 0.162D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=3.35D-04 DE=-1.89D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.459070252794476E-01 Delta-E= -0.000000559916 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.459070252794476E-01 IErMin= 5 ErrMin= 6.29D-06 ErrMax= 6.29D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-01-0.131D+00 0.298D+00-0.604D+00 0.140D+01 Coeff: 0.402D-01-0.131D+00 0.298D+00-0.604D+00 0.140D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=4.67D-05 DE=-5.60D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.459070078289869E-01 Delta-E= -0.000000017450 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.459070078289869E-01 IErMin= 6 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.910D-01-0.208D+00 0.434D+00-0.124D+01 0.195D+01 Coeff: -0.279D-01 0.910D-01-0.208D+00 0.434D+00-0.124D+01 0.195D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=3.32D-05 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.459070030123172E-01 Delta-E= -0.000000004817 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.459070030123172E-01 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.388D-01 0.885D-01-0.186D+00 0.571D+00-0.122D+01 Coeff-Com: 0.177D+01 Coeff: 0.119D-01-0.388D-01 0.885D-01-0.186D+00 0.571D+00-0.122D+01 Coeff: 0.177D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.54D-05 DE=-4.82D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.459070022283044E-01 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.459070022283044E-01 IErMin= 8 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.429D-02-0.973D-02 0.206D-01-0.731D-01 0.259D+00 Coeff-Com: -0.803D+00 0.160D+01 Coeff: -0.132D-02 0.429D-02-0.973D-02 0.206D-01-0.731D-01 0.259D+00 Coeff: -0.803D+00 0.160D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=5.29D-06 DE=-7.84D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.459070021523473E-01 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.459070021523473E-01 IErMin= 9 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.411D-03-0.974D-03 0.204D-02-0.277D-02-0.283D-01 Coeff-Com: 0.188D+00-0.602D+00 0.144D+01 Coeff: -0.123D-03 0.411D-03-0.974D-03 0.204D-02-0.277D-02-0.283D-01 Coeff: 0.188D+00-0.602D+00 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=9.35D-07 DE=-7.60D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.459070021485672E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.459070021485672E-01 IErMin=10 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 3.72D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.162D-03 0.382D-03-0.811D-03 0.166D-02 0.460D-02 Coeff-Com: -0.439D-01 0.167D+00-0.638D+00 0.151D+01 Coeff: 0.486D-04-0.162D-03 0.382D-03-0.811D-03 0.166D-02 0.460D-02 Coeff: -0.439D-01 0.167D+00-0.638D+00 0.151D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=2.57D-07 DE=-3.78D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.459070021482404E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.38D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.459070021482404E-01 IErMin=11 ErrMin= 7.38D-09 ErrMax= 7.38D-09 EMaxC= 1.00D-01 BMatC= 3.47D-15 BMatP= 3.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.385D-04-0.935D-04 0.212D-03-0.577D-03-0.175D-03 Coeff-Com: 0.723D-02-0.335D-01 0.180D+00-0.705D+00 0.155D+01 Coeff: -0.115D-04 0.385D-04-0.935D-04 0.212D-03-0.577D-03-0.175D-03 Coeff: 0.723D-02-0.335D-01 0.180D+00-0.705D+00 0.155D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.21D-07 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.459070021480841E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.459070021480841E-01 IErMin=12 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 2.60D-16 BMatP= 3.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-05-0.117D-04 0.279D-04-0.653D-04 0.251D-03-0.810D-03 Coeff-Com: 0.209D-02-0.242D-02-0.212D-01 0.170D+00-0.644D+00 0.150D+01 Coeff: 0.356D-05-0.117D-04 0.279D-04-0.653D-04 0.251D-03-0.810D-03 Coeff: 0.209D-02-0.242D-02-0.212D-01 0.170D+00-0.644D+00 0.150D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=3.94D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.63D-09 MaxDP=3.94D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.459070021481E-01 A.U. after 13 cycles Convg = 0.3630D-08 -V/T = 1.0009 KE=-4.958324964493D+01 PE=-1.689860915580D+02 EE= 9.888282731768D+01 Leave Link 502 at Tue Nov 10 14:38:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.66615598D-02 5.65345073D-02-1.43881209D-01 Cartesian Forces: Max 0.038193665 RMS 0.007995353 Leave Link 716 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 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: 0.045907002148 ONIOM: gridpoint 2 method: high system: model energy: -230.766559503073 ONIOM: gridpoint 3 method: low system: real energy: -0.016488590525 ONIOM: extrapolated energy = -230.828955095747 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.78266809D-02 4.74894877D-02-7.36719154D-02 ONIOM: Dipole moment (Debye): X= 0.1978 Y= 0.1207 Z= -0.1873 Tot= 0.2979 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.78266809D-02 4.74894877D-02-7.36719154D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383706 -0.003360018 -0.000516184 2 1 -0.001131989 -0.000266254 -0.000033917 3 1 -0.000306912 0.000561431 0.000409515 4 6 -0.000998006 0.000987071 -0.002621173 5 1 -0.000408449 0.000271650 0.000783622 6 1 0.000553409 0.000598648 -0.000429406 7 6 -0.001105091 -0.000826174 -0.001620703 8 1 -0.000141667 -0.000443024 0.000500165 9 1 -0.000297567 0.000125052 -0.001203360 10 6 0.002135405 0.001108874 0.001126303 11 1 0.003600342 0.001761119 -0.000237836 12 1 0.000186954 0.000510337 0.000281512 13 6 0.000817227 0.001544106 0.001094698 14 1 0.000537049 -0.000744964 -0.000020195 15 1 -0.000177737 -0.000845165 -0.000054375 16 6 -0.000927529 0.000425546 -0.000393510 17 1 -0.000198888 0.000254924 -0.000331152 18 1 0.000199994 -0.000701574 0.000505125 19 6 -0.001830041 -0.002776393 0.000813396 20 1 -0.000739043 0.000085418 -0.001208211 21 1 0.000785090 0.000022599 0.000126068 22 6 -0.002188026 0.000865739 0.000496879 23 1 0.000050809 0.001374399 0.000210387 24 1 0.000702238 0.000669717 -0.001516877 25 6 -0.001969690 -0.000715531 -0.000455381 26 1 -0.000836852 -0.000467831 0.000342741 27 1 0.000696489 0.000192901 0.000172959 28 6 0.001071432 0.000679032 -0.000053406 29 1 -0.000352017 -0.000747853 0.000601708 30 1 0.000165611 -0.000687538 0.000573565 31 6 0.000271317 0.000799907 -0.002339389 32 6 0.000755971 -0.000306007 0.000033185 33 6 0.001586037 0.000034163 0.001036011 34 6 0.001302195 -0.000570564 0.001476752 35 1 0.000302235 0.000328706 -0.000219341 36 6 -0.001919028 -0.000247793 0.000736767 37 1 -0.000029314 0.000006194 -0.000436156 38 6 0.001441544 0.000472577 0.002569130 39 1 -0.000049922 0.000110924 0.000082919 40 1 -0.000169873 -0.000084351 -0.000282833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600342 RMS 0.001030778 Leave Link 716 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004566557 RMS 0.001056259 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10563D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.90D-03 DEPred=-3.09D-03 R= 9.38D-01 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 2.4000D+00 1.8350D+00 Trust test= 9.38D-01 RLast= 6.12D-01 DXMaxT set to 1.83D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00243 0.00256 0.00297 0.00383 Eigenvalues --- 0.00425 0.00591 0.00952 0.01500 0.01683 Eigenvalues --- 0.01746 0.01867 0.01895 0.02000 0.02242 Eigenvalues --- 0.02354 0.02357 0.02442 0.02578 0.03043 Eigenvalues --- 0.03083 0.03191 0.03208 0.03770 0.03919 Eigenvalues --- 0.04163 0.04388 0.04532 0.04656 0.04676 Eigenvalues --- 0.04770 0.04974 0.05010 0.05164 0.05371 Eigenvalues --- 0.05652 0.06573 0.07194 0.07873 0.08093 Eigenvalues --- 0.08130 0.08991 0.09348 0.09400 0.09542 Eigenvalues --- 0.09914 0.09995 0.10511 0.10829 0.11225 Eigenvalues --- 0.11936 0.12263 0.12716 0.12895 0.13175 Eigenvalues --- 0.13345 0.13879 0.15468 0.15866 0.15909 Eigenvalues --- 0.15933 0.15959 0.18310 0.20624 0.21889 Eigenvalues --- 0.21919 0.22097 0.22572 0.22658 0.23226 Eigenvalues --- 0.23632 0.24630 0.24882 0.26495 0.26659 Eigenvalues --- 0.27063 0.27758 0.28205 0.28435 0.29695 Eigenvalues --- 0.30174 0.30635 0.32618 0.36770 0.37077 Eigenvalues --- 0.37188 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37519 0.39608 0.41206 0.44106 0.45590 Eigenvalues --- 0.46810 0.49520 0.53082 0.563781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.80356009D-03 EMin= 1.93231384D-03 Quartic linear search produced a step of 0.22267. Iteration 1 RMS(Cart)= 0.07105285 RMS(Int)= 0.00285206 Iteration 2 RMS(Cart)= 0.00413085 RMS(Int)= 0.00021930 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00021923 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12710 -0.00009 0.00012 0.00099 0.00111 2.12820 R2 2.12401 0.00034 -0.00020 0.00163 0.00143 2.12544 R3 2.87804 0.00415 -0.00364 0.00813 0.00441 2.88245 R4 2.78222 0.00311 -0.00451 0.00248 -0.00230 2.77992 R5 2.11939 0.00068 0.00027 0.00318 0.00346 2.12285 R6 2.12531 -0.00026 0.00027 0.00057 0.00084 2.12616 R7 2.87821 0.00248 -0.00375 -0.00024 -0.00389 2.87431 R8 2.11817 0.00006 -0.00079 0.00005 -0.00074 2.11743 R9 2.11892 0.00094 0.00020 0.00379 0.00399 2.12291 R10 2.84762 0.00457 -0.00448 0.00824 0.00403 2.85166 R11 2.12103 -0.00098 -0.00030 -0.00179 -0.00209 2.11894 R12 2.12324 0.00049 -0.00050 0.00207 0.00158 2.12481 R13 2.85716 -0.00229 -0.00078 -0.00988 -0.01055 2.84662 R14 2.12081 -0.00069 0.00077 -0.00003 0.00073 2.12154 R15 2.11465 0.00055 0.00019 0.00256 0.00275 2.11740 R16 2.89109 -0.00265 -0.00050 -0.01146 -0.01170 2.87939 R17 2.11821 0.00008 0.00050 0.00174 0.00224 2.12045 R18 2.11978 -0.00009 0.00089 0.00187 0.00276 2.12254 R19 2.85574 0.00021 0.00030 -0.00009 0.00026 2.85600 R20 2.12220 0.00032 0.00025 0.00316 0.00342 2.12562 R21 2.12855 0.00025 0.00006 0.00183 0.00188 2.13043 R22 2.85562 -0.00040 -0.00007 -0.00618 -0.00600 2.84962 R23 2.13669 -0.00131 -0.00012 -0.00265 -0.00277 2.13392 R24 2.12374 0.00124 0.00086 0.00559 0.00645 2.13019 R25 2.87124 0.00003 -0.00111 -0.00624 -0.00722 2.86402 R26 2.12938 0.00023 0.00114 0.00315 0.00429 2.13367 R27 2.13107 0.00056 0.00108 0.00404 0.00513 2.13619 R28 2.87635 -0.00257 0.00026 -0.01162 -0.01146 2.86488 R29 2.13109 0.00063 0.00181 0.00520 0.00701 2.13811 R30 2.14008 -0.00081 -0.00029 -0.00142 -0.00170 2.13838 R31 2.78104 -0.00192 0.00016 -0.00799 -0.00809 2.77294 R32 2.64672 -0.00048 0.00042 -0.00171 -0.00130 2.64542 R33 2.66437 -0.00078 -0.00123 -0.00218 -0.00343 2.66094 R34 2.64752 -0.00097 -0.00012 -0.00286 -0.00308 2.64444 R35 2.03419 -0.00002 0.00008 0.00018 0.00026 2.03445 R36 2.62523 0.00081 0.00062 0.00304 0.00350 2.62873 R37 2.03437 -0.00014 0.00008 -0.00018 -0.00010 2.03428 R38 2.65461 0.00108 -0.00067 0.00188 0.00111 2.65572 R39 2.03358 -0.00013 0.00004 -0.00020 -0.00017 2.03341 R40 2.65749 0.00018 0.00041 0.00040 0.00066 2.65815 R41 2.03301 0.00013 -0.00006 0.00048 0.00042 2.03344 A1 1.86834 -0.00015 -0.00141 -0.00410 -0.00564 1.86269 A2 1.88874 -0.00054 0.00304 0.00284 0.00638 1.89512 A3 1.90563 0.00061 0.00163 0.00808 0.00994 1.91556 A4 1.88970 0.00054 -0.00100 -0.00246 -0.00333 1.88637 A5 1.92405 -0.00026 0.00149 -0.00091 0.00096 1.92502 A6 1.98362 -0.00020 -0.00364 -0.00356 -0.00828 1.97534 A7 1.90617 -0.00033 -0.00130 -0.00023 -0.00172 1.90445 A8 1.86488 -0.00014 0.00050 -0.00328 -0.00279 1.86209 A9 2.04506 0.00106 -0.00016 0.00866 0.00875 2.05381 A10 1.86846 0.00016 -0.00160 -0.00170 -0.00326 1.86519 A11 1.88700 0.00002 -0.00077 0.00177 0.00080 1.88779 A12 1.88493 -0.00083 0.00328 -0.00619 -0.00287 1.88206 A13 1.92103 -0.00153 0.00268 -0.00667 -0.00382 1.91721 A14 1.88647 -0.00068 0.00145 -0.00003 0.00133 1.88780 A15 1.94888 0.00315 -0.00016 0.01346 0.01310 1.96198 A16 1.87227 0.00045 -0.00152 -0.00374 -0.00531 1.86696 A17 1.91968 -0.00046 0.00062 0.00110 0.00166 1.92134 A18 1.91361 -0.00104 -0.00310 -0.00487 -0.00785 1.90576 A19 1.84755 0.00215 0.00373 0.01755 0.02106 1.86861 A20 1.89955 -0.00022 -0.00072 0.00954 0.00879 1.90834 A21 2.05793 0.00135 -0.00377 -0.00050 -0.00410 2.05383 A22 1.87886 0.00028 -0.00392 -0.00596 -0.00996 1.86890 A23 1.88154 -0.00355 0.00148 -0.02967 -0.02801 1.85353 A24 1.89112 -0.00008 0.00293 0.00780 0.01051 1.90163 A25 1.91153 0.00189 0.00183 0.01530 0.01686 1.92839 A26 1.93195 0.00078 -0.00269 -0.00768 -0.01057 1.92139 A27 1.92658 -0.00456 0.00139 -0.01597 -0.01421 1.91237 A28 1.87527 -0.00070 -0.00198 -0.00040 -0.00220 1.87307 A29 1.90204 0.00171 0.00219 0.01541 0.01755 1.91959 A30 1.91553 0.00102 -0.00069 -0.00571 -0.00688 1.90866 A31 1.90701 0.00028 -0.00072 -0.00322 -0.00395 1.90306 A32 1.90539 0.00131 0.00275 0.01160 0.01443 1.91982 A33 1.94308 -0.00240 0.00114 -0.00703 -0.00602 1.93706 A34 1.87471 -0.00026 -0.00206 -0.00080 -0.00288 1.87183 A35 1.90926 0.00125 -0.00007 0.00327 0.00308 1.91234 A36 1.92305 -0.00010 -0.00113 -0.00360 -0.00456 1.91850 A37 1.91079 -0.00009 0.00174 0.01121 0.01298 1.92377 A38 1.87760 0.00070 0.00102 -0.00271 -0.00252 1.87508 A39 2.07934 -0.00193 -0.00560 -0.01810 -0.02313 2.05620 A40 1.85005 -0.00027 -0.00391 -0.00253 -0.00618 1.84386 A41 1.86346 0.00193 0.00743 0.02493 0.03233 1.89579 A42 1.87000 -0.00023 -0.00083 -0.01208 -0.01352 1.85648 A43 1.83354 -0.00053 0.00416 0.00102 0.00476 1.83831 A44 1.89486 -0.00241 -0.00403 -0.01449 -0.01875 1.87611 A45 2.14587 0.00393 0.00238 0.01687 0.02001 2.16588 A46 1.85131 0.00061 -0.00352 -0.00344 -0.00683 1.84448 A47 1.87012 -0.00169 0.00237 -0.00865 -0.00682 1.86329 A48 1.84959 -0.00020 -0.00198 0.00608 0.00402 1.85362 A49 1.84079 0.00027 0.00102 -0.00316 -0.00233 1.83846 A50 1.86062 -0.00055 -0.00330 0.00275 -0.00056 1.86006 A51 2.19779 0.00080 0.00534 0.00340 0.00878 2.20657 A52 1.84421 0.00019 -0.00352 -0.00070 -0.00417 1.84003 A53 1.87277 -0.00102 -0.00127 -0.01264 -0.01390 1.85886 A54 1.82181 0.00025 0.00024 0.01007 0.01019 1.83200 A55 1.85843 0.00133 0.00024 0.00189 0.00196 1.86040 A56 1.85072 0.00055 0.00133 0.01105 0.01271 1.86343 A57 2.13890 -0.00290 0.00180 -0.01750 -0.01636 2.12253 A58 1.84422 -0.00024 -0.00340 -0.00012 -0.00355 1.84068 A59 1.88901 0.00005 -0.00286 -0.00689 -0.00952 1.87949 A60 1.86303 0.00148 0.00217 0.01385 0.01609 1.87912 A61 2.17100 -0.00245 -0.00101 -0.01362 -0.01536 2.15564 A62 2.04550 0.00126 0.00099 0.01081 0.01123 2.05674 A63 2.06384 0.00122 0.00105 0.00571 0.00662 2.07046 A64 2.09571 -0.00015 0.00078 0.00015 0.00086 2.09657 A65 2.09648 -0.00022 -0.00030 -0.00153 -0.00185 2.09463 A66 2.08515 0.00039 -0.00028 0.00269 0.00237 2.08752 A67 2.11013 -0.00063 -0.00091 -0.00293 -0.00383 2.10630 A68 2.08764 0.00049 0.00035 0.00255 0.00287 2.09052 A69 2.08183 0.00012 0.00084 0.00070 0.00151 2.08335 A70 2.10557 -0.00047 -0.00064 -0.00205 -0.00282 2.10275 A71 2.07864 0.00021 0.00067 0.00087 0.00155 2.08018 A72 2.09315 0.00019 0.00052 0.00062 0.00119 2.09434 A73 2.09640 -0.00050 0.00087 -0.00120 -0.00048 2.09592 A74 2.08340 0.00051 -0.00018 0.00299 0.00285 2.08626 A75 2.09797 -0.00004 -0.00068 -0.00223 -0.00283 2.09514 A76 2.09737 0.00022 -0.00050 0.00049 0.00010 2.09747 A77 2.10339 -0.00075 -0.00145 -0.00515 -0.00699 2.09640 A78 2.06604 0.00048 0.00091 0.00291 0.00387 2.06991 D1 3.12892 -0.00051 -0.00985 -0.04430 -0.05410 3.07482 D2 1.11354 -0.00045 -0.00758 -0.04046 -0.04796 1.06559 D3 -1.00221 0.00003 -0.01213 -0.03557 -0.04783 -1.05004 D4 1.10954 -0.00033 -0.00927 -0.03968 -0.04905 1.06050 D5 -0.90583 -0.00027 -0.00700 -0.03584 -0.04290 -0.94874 D6 -3.02159 0.00022 -0.01155 -0.03095 -0.04278 -3.06436 D7 -1.03448 -0.00025 -0.00794 -0.03431 -0.04234 -1.07682 D8 -3.04986 -0.00020 -0.00567 -0.03047 -0.03619 -3.08606 D9 1.11757 0.00029 -0.01022 -0.02557 -0.03607 1.08150 D10 -0.06777 0.00083 0.02078 0.10404 0.12463 0.05685 D11 2.87722 0.00055 0.01422 0.09400 0.10792 2.98514 D12 1.98003 0.00086 0.02089 0.10334 0.12427 2.10430 D13 -1.35816 0.00058 0.01433 0.09330 0.10756 -1.25060 D14 -2.17811 0.00122 0.01812 0.09697 0.11488 -2.06323 D15 0.76689 0.00094 0.01156 0.08692 0.09817 0.86506 D16 1.11289 -0.00031 -0.00946 -0.09375 -0.10304 1.00985 D17 -3.13065 -0.00101 -0.00900 -0.10193 -0.11074 3.04179 D18 -1.02443 -0.00080 -0.01199 -0.09970 -0.11150 -1.13593 D19 -3.00849 0.00004 -0.01199 -0.08618 -0.09816 -3.10665 D20 -0.96884 -0.00066 -0.01153 -0.09436 -0.10586 -1.07470 D21 1.13738 -0.00045 -0.01452 -0.09213 -0.10662 1.03076 D22 -0.99236 -0.00019 -0.01256 -0.09046 -0.10305 -1.09542 D23 1.04728 -0.00089 -0.01210 -0.09864 -0.11075 0.93653 D24 -3.12968 -0.00068 -0.01509 -0.09641 -0.11151 3.04200 D25 1.09595 0.00085 0.00568 -0.00899 -0.00305 1.09289 D26 -0.91928 -0.00047 0.00863 -0.01563 -0.00682 -0.92610 D27 -3.08106 -0.00121 0.00814 -0.03418 -0.02576 -3.10682 D28 -1.04214 0.00097 0.00195 -0.01047 -0.00841 -1.05056 D29 -3.05737 -0.00036 0.00491 -0.01711 -0.01218 -3.06954 D30 1.06403 -0.00110 0.00442 -0.03566 -0.03111 1.03292 D31 -3.09694 0.00132 0.00533 -0.00365 0.00174 -3.09520 D32 1.17102 -0.00001 0.00828 -0.01030 -0.00203 1.16899 D33 -0.99076 -0.00075 0.00779 -0.02885 -0.02097 -1.01173 D34 1.25653 0.00038 0.00279 0.07468 0.07742 1.33394 D35 -0.80803 -0.00041 0.00572 0.07034 0.07619 -0.73184 D36 -2.93242 0.00085 0.00745 0.09345 0.10088 -2.83154 D37 -2.93817 0.00130 0.00636 0.07392 0.08033 -2.85784 D38 1.28046 0.00051 0.00930 0.06958 0.07910 1.35956 D39 -0.84394 0.00177 0.01103 0.09269 0.10380 -0.74014 D40 -0.90947 -0.00028 0.00406 0.05531 0.05936 -0.85010 D41 -2.97402 -0.00107 0.00700 0.05098 0.05814 -2.91588 D42 1.18477 0.00019 0.00873 0.07409 0.08283 1.26760 D43 -2.91362 -0.00080 0.02170 0.03466 0.05652 -2.85710 D44 -0.86807 -0.00021 0.02039 0.03849 0.05905 -0.80902 D45 1.25885 -0.00102 0.02153 0.03722 0.05911 1.31796 D46 -0.81367 -0.00019 0.02612 0.05341 0.07958 -0.73410 D47 1.23188 0.00040 0.02481 0.05723 0.08210 1.31398 D48 -2.92439 -0.00041 0.02595 0.05596 0.08216 -2.84222 D49 1.23549 0.00054 0.02461 0.05863 0.08316 1.31865 D50 -3.00215 0.00114 0.02330 0.06246 0.08568 -2.91646 D51 -0.87523 0.00033 0.02445 0.06118 0.08575 -0.78948 D52 -0.83974 0.00023 0.01507 0.00792 0.02295 -0.81679 D53 1.16313 0.00025 0.01190 0.00923 0.02094 1.18408 D54 -2.98995 -0.00086 0.00753 -0.02254 -0.01520 -3.00515 D55 -2.94913 0.00058 0.01529 0.01429 0.02971 -2.91942 D56 -0.94626 0.00060 0.01212 0.01560 0.02770 -0.91856 D57 1.18384 -0.00051 0.00774 -0.01616 -0.00845 1.17539 D58 1.27690 0.00021 0.01853 0.01544 0.03407 1.31097 D59 -3.00341 0.00022 0.01536 0.01675 0.03206 -2.97135 D60 -0.87331 -0.00088 0.01098 -0.01502 -0.00409 -0.87740 D61 3.12196 0.00058 0.00216 0.06320 0.06546 -3.09577 D62 -1.18678 -0.00003 -0.00157 0.05344 0.05184 -1.13493 D63 0.98285 0.00057 -0.00654 0.06197 0.05550 1.03835 D64 0.94865 0.00043 -0.00269 0.03938 0.03671 0.98536 D65 2.92310 -0.00018 -0.00643 0.02962 0.02309 2.94619 D66 -1.19046 0.00042 -0.01139 0.03815 0.02675 -1.16371 D67 -1.02735 -0.00005 -0.00130 0.03624 0.03522 -0.99213 D68 0.94710 -0.00067 -0.00504 0.02648 0.02160 0.96871 D69 3.11673 -0.00007 -0.01000 0.03501 0.02526 -3.14119 D70 2.54411 0.00014 -0.01299 -0.05050 -0.06365 2.48046 D71 -1.78400 0.00024 -0.01791 -0.05151 -0.06958 -1.85358 D72 0.35265 0.00069 -0.01663 -0.03097 -0.04769 0.30497 D73 0.42185 -0.00049 -0.02269 -0.05655 -0.07931 0.34253 D74 2.37692 -0.00039 -0.02760 -0.05756 -0.08524 2.29168 D75 -1.76961 0.00007 -0.02633 -0.03703 -0.06335 -1.83296 D76 -1.54926 -0.00034 -0.01885 -0.05160 -0.07038 -1.61964 D77 0.40581 -0.00024 -0.02376 -0.05261 -0.07631 0.32950 D78 2.54246 0.00021 -0.02249 -0.03208 -0.05441 2.48805 D79 2.66522 -0.00031 -0.00415 -0.05000 -0.05447 2.61075 D80 -1.65948 0.00024 -0.00729 -0.04448 -0.05201 -1.71148 D81 0.48071 0.00066 -0.00174 -0.02776 -0.02990 0.45081 D82 0.48710 -0.00030 -0.00892 -0.03432 -0.04334 0.44376 D83 2.44559 0.00024 -0.01206 -0.02881 -0.04088 2.40471 D84 -1.69741 0.00066 -0.00651 -0.01208 -0.01877 -1.71618 D85 -1.46468 -0.00022 -0.00455 -0.03287 -0.03746 -1.50214 D86 0.49381 0.00033 -0.00770 -0.02736 -0.03500 0.45881 D87 2.63399 0.00075 -0.00215 -0.01064 -0.01289 2.62110 D88 0.54887 0.00062 0.01174 0.01137 0.02279 0.57167 D89 -2.51017 0.00003 0.00027 -0.03112 -0.03082 -2.54099 D90 -1.62187 0.00106 0.01273 0.03013 0.04249 -1.57938 D91 1.60227 0.00046 0.00126 -0.01236 -0.01112 1.59115 D92 2.68336 0.00059 0.01693 0.02674 0.04330 2.72666 D93 -0.37568 0.00000 0.00546 -0.01575 -0.01031 -0.38599 D94 -2.86768 -0.00071 -0.01514 -0.06001 -0.07444 -2.94212 D95 0.15727 -0.00054 -0.01322 -0.04679 -0.05966 0.09761 D96 0.19056 -0.00012 -0.00357 -0.01690 -0.02025 0.17031 D97 -3.06768 0.00006 -0.00165 -0.00368 -0.00546 -3.07314 D98 2.88656 0.00022 0.01662 0.05020 0.06703 2.95359 D99 -0.16357 0.00049 0.01330 0.04604 0.05959 -0.10398 D100 -0.17771 -0.00015 0.00605 0.01137 0.01720 -0.16051 D101 3.05535 0.00011 0.00272 0.00721 0.00976 3.06510 D102 -0.01853 0.00056 -0.00356 0.01289 0.00919 -0.00935 D103 3.00714 -0.00005 0.00144 0.00737 0.00852 3.01566 D104 -3.04424 0.00042 -0.00546 0.00003 -0.00525 -3.04950 D105 -0.01857 -0.00018 -0.00046 -0.00548 -0.00592 -0.02449 D106 -0.00961 0.00005 -0.00104 -0.00112 -0.00215 -0.01176 D107 -3.03976 0.00036 -0.00110 0.00353 0.00258 -3.03717 D108 3.04082 -0.00019 0.00225 0.00312 0.00534 3.04615 D109 0.01067 0.00012 0.00219 0.00778 0.01007 0.02074 D110 2.78023 -0.00098 0.00192 -0.01291 -0.01143 2.76881 D111 -0.16891 -0.00056 0.00856 -0.00219 0.00623 -0.16269 D112 -0.24448 -0.00036 -0.00313 -0.00737 -0.01078 -0.25526 D113 3.08956 0.00005 0.00351 0.00336 0.00688 3.09644 D114 -2.76611 0.00054 0.00046 0.00642 0.00722 -2.75889 D115 0.18235 0.00024 -0.00611 -0.00369 -0.00961 0.17273 D116 0.26310 0.00027 0.00056 0.00207 0.00283 0.26593 D117 -3.07163 -0.00004 -0.00601 -0.00805 -0.01401 -3.08563 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.335341 0.001800 NO RMS Displacement 0.071513 0.001200 NO Predicted change in Energy=-2.025287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.303522 1.260739 1.531913 2 1 0 -0.045694 0.262030 1.079780 3 1 0 -1.360385 1.182327 1.908641 4 6 0 -0.270479 2.315849 0.430883 5 1 0 -0.594589 3.303163 0.857620 6 1 0 -1.046891 2.016895 -0.326541 7 6 0 1.043007 2.526350 -0.306649 8 1 0 1.374417 1.564198 -0.775623 9 1 0 0.862096 3.253728 -1.143434 10 6 0 2.128130 3.065096 0.593038 11 1 0 2.313612 2.292243 1.383988 12 1 0 1.754926 3.988583 1.114737 13 6 0 3.468394 3.361478 -0.027432 14 1 0 3.427635 4.319033 -0.612086 15 1 0 3.750342 2.545976 -0.742230 16 6 0 4.525439 3.463105 1.065276 17 1 0 5.436365 3.967866 0.647511 18 1 0 4.147027 4.102702 1.907472 19 6 0 4.899091 2.094350 1.585863 20 1 0 3.972739 1.490381 1.791620 21 1 0 5.437120 1.552758 0.756297 22 6 0 5.798865 2.022557 2.793828 23 1 0 5.978637 0.921283 2.967085 24 1 0 6.798379 2.451555 2.497816 25 6 0 5.461369 2.627627 4.141772 26 1 0 5.851311 1.892666 4.905069 27 1 0 6.107986 3.548156 4.253006 28 6 0 4.086944 3.054754 4.618082 29 1 0 4.075476 2.912959 5.740540 30 1 0 4.017452 4.172280 4.454434 31 6 0 2.863698 2.448949 4.079685 32 6 0 2.780308 1.114797 3.663996 33 6 0 1.727245 3.269546 3.946002 34 6 0 1.664454 0.671575 2.945191 35 1 0 3.614488 0.450923 3.813831 36 6 0 0.611350 2.827595 3.242778 37 1 0 1.747973 4.277247 4.324083 38 6 0 0.613929 1.554984 2.643557 39 1 0 1.667029 -0.322122 2.532387 40 1 0 -0.207931 3.503211 3.068995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126197 0.000000 3 H 1.124737 1.806203 0.000000 4 C 1.525325 2.165587 2.157902 0.000000 5 H 2.170458 3.098247 2.487778 1.123362 0.000000 6 H 2.139678 2.461643 2.406413 1.125114 1.805907 7 C 2.606764 2.869599 3.534148 1.521022 2.154224 8 H 2.869197 2.674861 3.851006 2.174010 3.093294 9 H 3.533858 3.836277 4.306424 2.154255 2.475599 10 C 3.170193 3.580448 4.176766 2.518132 2.745885 11 H 2.816962 3.127401 3.873685 2.754359 3.123565 12 H 3.442729 4.138920 4.267380 2.714399 2.460921 13 C 4.590426 4.814698 5.640407 3.909291 4.158672 14 H 5.279339 5.602294 6.254448 4.333194 4.401171 15 H 4.822590 4.790201 5.916603 4.194777 4.691618 16 C 5.327949 5.580534 6.368371 4.971869 5.126734 17 H 6.407574 6.631218 7.452885 5.945095 6.071111 18 H 5.293882 5.745846 6.233794 4.988739 4.921827 19 C 5.269250 5.297586 6.333799 5.301649 5.672045 20 H 4.290291 4.261850 5.343296 4.531876 5.001903 21 H 5.800158 5.641974 6.904433 5.767572 6.281378 22 C 6.277892 6.340055 7.262535 6.519698 6.801847 23 H 6.452943 6.347370 7.419548 6.886841 7.302774 24 H 7.265536 7.324356 8.277893 7.366097 7.620464 25 C 6.474080 6.730497 7.322028 6.835348 6.922185 26 H 7.046949 7.215711 7.841666 7.594323 7.740865 27 H 7.331034 7.663926 8.177394 7.537375 7.517525 28 C 5.658544 6.115356 6.365567 6.088165 6.009953 29 H 6.294283 6.762703 6.872199 6.887403 6.767916 30 H 5.974029 6.571720 6.658980 6.166170 5.912983 31 C 4.234887 4.716631 4.915348 4.811916 4.803243 32 C 3.751944 3.923222 4.497907 4.604655 4.904552 33 C 3.739939 4.517045 4.247445 4.154094 3.863955 34 C 2.493472 2.563609 3.238048 3.573422 4.048023 35 H 4.605840 4.572488 5.377180 5.478618 5.881394 36 C 2.493810 3.419414 2.893885 2.991030 2.714671 37 H 4.593927 5.464862 5.007473 4.803982 4.295673 38 C 1.471070 2.133596 2.139367 2.501403 2.776008 39 H 2.718358 2.320500 3.437683 3.889621 4.589386 40 H 2.720375 3.806383 2.839204 2.893679 2.253820 6 7 8 9 10 6 H 0.000000 7 C 2.151188 0.000000 8 H 2.503865 1.120494 0.000000 9 H 2.416878 1.123395 1.803405 0.000000 10 C 3.467724 1.509032 2.166567 2.157258 0.000000 11 H 3.780834 2.127792 2.464966 3.069074 1.121296 12 H 3.716856 2.159929 3.097724 2.537025 1.124402 13 C 4.720716 2.580291 2.859151 2.837228 1.506364 14 H 5.040114 2.998909 3.439704 2.828285 2.171035 15 H 4.844189 2.742222 2.570996 3.000641 2.164255 16 C 5.922799 3.858371 4.113842 4.282794 2.475583 17 H 6.840152 4.721228 4.929742 4.964013 3.429632 18 H 6.026458 4.125792 4.618481 4.562846 2.623034 19 C 6.246438 4.317130 4.275629 5.009047 3.099398 20 H 5.473619 3.749573 3.653418 4.626018 2.705348 21 H 6.590172 4.624497 4.341943 5.237664 3.641872 22 C 7.523371 5.699558 5.703229 6.433468 4.405072 23 H 7.836223 6.136288 5.968253 6.965319 5.005840 24 H 8.349502 6.402728 6.397044 7.010110 5.080928 25 C 7.918097 6.270617 6.481885 7.034111 4.888289 26 H 8.658543 7.119224 7.240216 7.957962 5.816380 27 H 8.631876 6.891194 7.185393 7.531774 5.428440 28 C 7.202965 5.813582 6.218650 6.605627 4.476386 29 H 7.990685 6.775975 7.181591 7.604672 5.505640 30 H 7.290472 5.850156 6.414143 6.491236 4.439118 31 C 5.907132 4.749825 5.155071 5.651111 3.616269 32 C 5.602287 4.558149 4.678537 5.600531 3.695914 33 C 5.245912 4.370991 5.032538 5.162470 3.383027 34 C 4.457074 3.794845 3.837363 4.901851 3.387707 35 H 6.428329 5.281881 5.226891 6.325019 4.406435 36 C 4.018338 3.588246 4.280887 4.413992 3.062377 37 H 5.877820 5.000630 5.788539 5.632594 3.941386 38 C 3.434118 3.135502 3.502744 4.157958 2.962747 39 H 4.583649 4.069806 3.819261 5.190981 3.930259 40 H 3.800350 3.730158 4.587449 4.353362 3.432126 11 12 13 14 15 11 H 0.000000 12 H 1.806155 0.000000 13 C 2.113975 2.152622 0.000000 14 H 3.055034 2.426740 1.122672 0.000000 15 H 2.578639 3.084011 1.120480 1.806878 0.000000 16 C 2.522831 2.820340 1.523708 2.179755 2.170018 17 H 3.619626 3.711027 2.167064 2.396853 2.606881 18 H 2.629298 2.522618 2.180324 2.629163 3.098657 19 C 2.600887 3.700791 2.501046 3.456208 2.635073 20 H 1.887286 3.408502 2.657879 3.751828 2.753931 21 H 3.270648 4.429478 2.785962 3.682768 2.465216 22 C 3.769266 4.799797 3.896578 4.743078 4.119967 23 H 4.221154 5.538886 4.606844 5.555428 4.622115 24 H 4.623757 5.450851 4.277107 4.951856 4.449421 25 C 4.198360 4.975225 4.678969 5.440229 5.175689 26 H 5.007293 5.961532 5.671444 6.496188 6.060765 27 H 4.919944 5.384407 5.032340 5.607821 5.613843 28 C 3.766363 4.310890 4.696540 5.421047 5.394915 29 H 4.740147 5.285828 5.817149 6.538547 6.501284 30 H 3.983120 4.038112 4.587591 5.102847 5.451746 31 C 2.755709 3.520052 4.250503 5.082120 4.903714 32 C 2.608183 3.976026 4.375806 5.382475 4.733294 33 C 2.804080 2.921274 4.339151 4.976837 5.157130 34 C 2.342077 3.789630 4.396165 5.391379 4.632643 35 H 3.314646 4.822668 4.821616 5.880980 5.016513 36 C 2.576703 2.680340 4.375158 5.001582 5.080637 37 H 3.592262 3.222309 4.768036 5.214285 5.716145 38 C 2.240310 3.092179 4.306457 5.114304 4.720456 39 H 2.927763 4.538683 4.833891 5.876033 4.825899 40 H 3.265558 2.812031 4.808671 5.237677 5.577603 16 17 18 19 20 16 C 0.000000 17 H 1.122095 0.000000 18 H 1.123198 1.807782 0.000000 19 C 1.511329 2.163153 2.168527 0.000000 20 H 2.173636 3.096630 2.620691 1.124830 0.000000 21 H 2.139172 2.417557 3.080870 1.127376 1.794491 22 C 2.585476 2.919299 2.800214 1.507955 2.149970 23 H 3.491350 3.867318 3.820864 2.109332 2.393578 24 H 2.870829 2.752800 3.178751 2.136949 3.067052 25 C 3.322472 3.742556 2.982522 2.670808 3.005422 26 H 4.355253 4.754517 4.095660 3.458978 3.658474 27 H 3.559959 3.691453 3.107155 3.269347 3.853847 28 C 3.602980 4.291870 2.906753 3.282729 3.232522 29 H 4.728977 5.376224 4.014102 4.313908 4.198601 30 H 3.499625 4.067894 2.551205 3.650175 3.779572 31 C 3.588392 4.550334 3.016677 3.238473 2.717364 32 C 3.913232 4.928876 3.725704 3.125284 2.251388 33 C 4.020689 5.012511 3.271864 4.124554 3.584555 34 C 4.417234 5.511096 4.360351 3.786150 2.707277 35 H 4.178233 5.070868 4.153708 3.052032 2.301772 36 C 4.523879 5.596106 3.988728 4.654861 3.897812 37 H 4.358551 5.217004 3.409682 4.710884 4.373737 38 C 4.629450 5.749964 4.417631 4.446599 3.465772 39 H 4.964964 6.013705 5.110771 4.145054 3.024930 40 H 5.140165 6.159348 4.546887 5.501476 4.812606 21 22 23 24 25 21 H 0.000000 22 C 2.122052 0.000000 23 H 2.362115 1.129222 0.000000 24 H 2.386158 1.127249 1.798312 0.000000 25 C 3.552094 1.515575 2.135197 2.126310 0.000000 26 H 4.183228 2.115883 2.171538 2.646538 1.129090 27 H 4.081500 2.133590 2.927590 2.181712 1.130425 28 C 4.358022 2.706291 3.294844 3.494462 1.516032 29 H 5.342930 3.527888 3.909072 4.259385 2.134987 30 H 4.749060 3.248438 4.077675 3.810880 2.137429 31 C 4.297740 3.232715 3.643417 4.240758 2.604548 32 C 3.962976 3.270002 3.279092 4.392243 3.115287 33 C 5.185051 4.411415 4.954488 5.336924 3.793951 34 C 4.449803 4.352174 4.321459 5.452124 4.435595 35 H 3.726197 2.877837 2.554881 3.983916 2.873422 36 C 5.576366 5.268772 5.702438 6.243053 4.936685 37 H 5.810486 4.882114 5.567985 5.672302 4.067406 38 C 5.179279 5.208145 5.411686 6.250800 5.185835 39 H 4.569821 4.757935 4.508324 5.833116 5.068348 40 H 6.404642 6.192710 6.704503 7.107785 5.835962 26 27 28 29 30 26 H 0.000000 27 H 1.797697 0.000000 28 C 2.132089 2.112188 0.000000 29 H 2.211922 2.597562 1.131437 0.000000 30 H 2.960194 2.190990 1.131580 1.800923 0.000000 31 C 3.149054 3.429825 1.467379 2.107641 2.107476 32 C 3.402412 4.164326 2.526066 3.036920 3.391684 33 C 4.452363 4.400314 2.462926 2.976863 2.513659 34 C 4.781418 5.452529 3.787686 4.318658 4.479883 35 H 2.876248 4.000407 2.765858 3.160117 3.797532 36 C 5.576244 5.634960 3.744705 4.271565 3.857178 37 H 4.781334 4.421124 2.655505 3.047114 2.275642 38 C 5.714774 6.061990 4.267305 4.839185 4.659773 39 H 5.295576 6.136911 4.648592 5.153505 5.423874 40 H 6.532950 6.426096 4.587672 5.082630 4.496772 31 32 33 34 35 31 C 0.000000 32 C 1.399897 0.000000 33 C 1.408111 2.414832 0.000000 34 C 2.425762 1.399377 2.784784 0.000000 35 H 2.150924 1.076586 3.394672 2.146126 0.000000 36 C 2.432459 2.795618 1.391066 2.417852 3.872146 37 H 2.155747 3.391537 1.076492 3.861242 4.287772 38 C 2.814800 2.434802 2.423955 1.405347 3.404681 39 H 3.391900 2.141183 3.860313 1.076033 2.456073 40 H 3.401157 3.871449 2.137439 3.396957 4.947942 36 37 38 39 40 36 C 0.000000 37 H 2.136030 0.000000 38 C 1.406631 3.394251 0.000000 39 H 3.397033 4.936692 2.155205 0.000000 40 H 1.076048 2.449477 2.156859 4.293786 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): 0.7915044 0.4570510 0.3500976 Leave Link 202 at Tue Nov 10 14:38:41 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:41 2009, MaxMem= 104857600 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= 562.540779222 ECS= 6.593966703 EG= 0.706962937 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.841708862 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 657.2815603710 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 Tue Nov 10 14:38:42 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:38:42 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:42 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.127530229586910E-01 DIIS: error= 1.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.127530229586910E-01 IErMin= 1 ErrMin= 1.30D-02 ErrMax= 1.30D-02 EMaxC= 1.00D-01 BMatC= 6.19D-03 BMatP= 6.19D-03 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-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=1.78D-03 MaxDP=2.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.115076444825490E-01 Delta-E= -0.024260667441 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.115076444825490E-01 IErMin= 2 ErrMin= 5.69D-03 ErrMax= 5.69D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 6.19D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: -0.646D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=1.89D-02 DE=-2.43D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.175034525142337E-01 Delta-E= -0.005995808032 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.175034525142337E-01 IErMin= 3 ErrMin= 6.18D-04 ErrMax= 6.18D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 Coeff-Com: 0.205D+00-0.633D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.203D+00-0.629D+00 0.143D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=2.87D-03 DE=-6.00D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.176568613592281E-01 Delta-E= -0.000153408845 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.176568613592281E-01 IErMin= 4 ErrMin= 9.35D-05 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.257D+00-0.661D+00 0.148D+01 Coeff: -0.812D-01 0.257D+00-0.661D+00 0.148D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=4.37D-04 DE=-1.53D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.176609695707839E-01 Delta-E= -0.000004108212 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.176609695707839E-01 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01-0.622D-01 0.168D+00-0.528D+00 0.140D+01 Coeff: 0.194D-01-0.622D-01 0.168D+00-0.528D+00 0.140D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=1.18D-04 DE=-4.11D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.176612041682347E-01 Delta-E= -0.000000234597 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.176612041682347E-01 IErMin= 6 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.987D-02-0.274D-01 0.106D+00-0.462D+00 0.138D+01 Coeff: -0.307D-02 0.987D-02-0.274D-01 0.106D+00-0.462D+00 0.138D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.68D-05 DE=-2.35D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.176612263612697E-01 Delta-E= -0.000000022193 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.176612263612697E-01 IErMin= 7 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.122D-02-0.279D-02-0.298D-03 0.779D-01-0.598D+00 Coeff-Com: 0.152D+01 Coeff: -0.390D-03 0.122D-02-0.279D-02-0.298D-03 0.779D-01-0.598D+00 Coeff: 0.152D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.17D-05 DE=-2.22D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.176612324661392E-01 Delta-E= -0.000000006105 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.176612324661392E-01 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.235D-02 0.614D-02-0.192D-01 0.587D-01-0.356D-01 Coeff-Com: -0.764D+00 0.176D+01 Coeff: 0.742D-03-0.235D-02 0.614D-02-0.192D-01 0.587D-01-0.356D-01 Coeff: -0.764D+00 0.176D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.47D-05 DE=-6.10D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.176612345162539E-01 Delta-E= -0.000000002050 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.176612345162539E-01 IErMin= 9 ErrMin= 4.96D-07 ErrMax= 4.96D-07 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.247D-03-0.626D-03 0.129D-02 0.308D-03 0.652D-02 Coeff-Com: 0.271D-01-0.385D+00 0.135D+01 Coeff: -0.792D-04 0.247D-03-0.626D-03 0.129D-02 0.308D-03 0.652D-02 Coeff: 0.271D-01-0.385D+00 0.135D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=7.73D-06 DE=-2.05D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.176612347200944E-01 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.176612347200944E-01 IErMin=10 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-06 0.452D-06-0.552D-05 0.177D-03-0.228D-02 0.767D-02 Coeff-Com: 0.372D-02-0.941D-02-0.242D+00 0.124D+01 Coeff: 0.273D-06 0.452D-06-0.552D-05 0.177D-03-0.228D-02 0.767D-02 Coeff: 0.372D-02-0.941D-02-0.242D+00 0.124D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=1.54D-06 DE=-2.04D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.176612347321452E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.176612347321452E-01 IErMin=11 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.324D-05-0.665D-05-0.268D-04 0.462D-03-0.181D-02 Coeff-Com: -0.452D-03 0.619D-02 0.301D-01-0.293D+00 0.126D+01 Coeff: -0.117D-05 0.324D-05-0.665D-05-0.268D-04 0.462D-03-0.181D-02 Coeff: -0.452D-03 0.619D-02 0.301D-01-0.293D+00 0.126D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.72D-07 DE=-1.21D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.176612347308946E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.93D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.176612347321452E-01 IErMin=12 ErrMin= 8.93D-09 ErrMax= 8.93D-09 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-07 0.193D-06-0.996D-06 0.207D-04-0.187D-03 0.609D-03 Coeff-Com: 0.606D-03-0.281D-02-0.930D-02 0.954D-01-0.549D+00 0.146D+01 Coeff: -0.210D-07 0.193D-06-0.996D-06 0.207D-04-0.187D-03 0.609D-03 Coeff: 0.606D-03-0.281D-02-0.930D-02 0.954D-01-0.549D+00 0.146D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=1.16D-07 DE= 1.25D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.67D-09 MaxDP=1.16D-07 DE= 1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.176612347309E-01 A.U. after 13 cycles Convg = 0.5665D-08 -V/T = 0.9999 KE=-1.437339270733D+02 PE=-1.111402723153D+03 EE= 5.978374286208D+02 Leave Link 502 at Tue Nov 10 14:38:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:38:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:38:43 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:38:43 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.37513084D-02 4.72265243D-02-7.48696659D-02 Cartesian Forces: Max 0.017646153 RMS 0.005604118 Leave Link 716 at Tue Nov 10 14:38:43 2009, MaxMem= 104857600 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 Tue Nov 10 14:38:43 2009, MaxMem= 104857600 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 203.1355409924 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 Tue Nov 10 14:38:43 2009, MaxMem= 104857600 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 6.160D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:38:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:38:43 2009, MaxMem= 104857600 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= -231.077763694003 Leave Link 401 at Tue Nov 10 14:38:44 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:38:46 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001373 CU -0.000591 UV -0.001321 TOTAL -230.766052 ITN= 1 MaxIt= 64 E= -230.7627658174 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7669333538 DE=-4.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7676493043 DE=-7.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7677839428 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7678162571 DE=-3.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7678255387 DE=-9.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7678285279 DE=-2.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7678295970 DE=-1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7678300231 DE=-4.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7678302121 DE=-1.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7678303043 DE=-9.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7678303525 DE=-4.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7678303791 DE=-2.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7678303942 DE=-1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7678304029 DE=-8.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7678304081 ( 1) 0.9367941 ( 3)-0.1576747 ( 31)-0.1489551 ( 17) 0.1391617 ( 13)-0.1171100 ( 36)-0.1132366 ( 64)-0.1127893 ( 60)-0.0422959 ( 29)-0.0413750 ( 101)-0.0398573 ( 67) 0.0343204 ( 69)-0.0342914 ( 42) 0.0341703 ( 40)-0.0330342 ( 11)-0.0324426 ( 14)-0.0318933 ( 78) 0.0316372 ( 105) 0.0271364 ( 142) 0.0263424 ( 135) 0.0147783 ( 171) 0.0145515 ( 57) 0.0136914 ( 53)-0.0134508 ( 160) 0.0127132 ( 50) 0.0112918 ( 51)-0.0110056 ( 91)-0.0109601 ( 84) 0.0107131 ( 145)-0.0106472 ( 116)-0.0102775 ( 163)-0.0100498 ( 98) 0.0095518 ( 133) 0.0088978 ( 110) 0.0078225 ( 131)-0.0075844 ( 146) 0.0071495 ( 122) 0.0070562 ( 55) 0.0068341 ( 46)-0.0066779 ( 126)-0.0063406 ( 93) 0.0062806 ( 82)-0.0058563 ( 121) 0.0058451 ( 175)-0.0050422 ( 128)-0.0041398 ( 119) 0.0038042 ( 71) 0.0025890 ( 70)-0.0025662 ( 21) 0.0023957 ( 35)-0.0020734 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195773D+01 2 -0.842025D-06 0.189695D+01 3 -0.107845D-06 0.264622D-06 0.189149D+01 4 -0.414560D-06 -0.258998D-05 0.171368D-08 0.109862D+00 5 -0.102073D-06 -0.362418D-06 -0.709719D-06 0.273644D-06 0.104241D+00 6 0.172028D-06 0.264305D-06 -0.509622D-06 0.484357D-07 -0.108593D-05 6 6 0.397278D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:39:28 2009, MaxMem= 104857600 cpu: 41.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:39:28 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433782 TIMES. Leave Link 702 at Tue Nov 10 14:39:32 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875831 KCalc= 0 KAssym= 607453 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:39:43 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.01832325D-02 5.54864922D-02-1.11809149D-01 Cartesian Forces: Max 0.024282966 RMS 0.003913146 Leave Link 716 at Tue Nov 10 14:39:43 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:44 2009, MaxMem= 104857600 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= 85.923912834 ECS= 2.327793841 EG= 0.203435458 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.455142132 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 119.7395639672 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 Tue Nov 10 14:39:44 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:39:44 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.519946210696105E-01 DIIS: error= 5.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.519946210696105E-01 IErMin= 1 ErrMin= 5.90D-03 ErrMax= 5.90D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.90D-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=2.52D-03 MaxDP=1.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.467670776044429E-01 Delta-E= -0.005227543465 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.467670776044429E-01 IErMin= 2 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: -0.760D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.739D+00 0.174D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=1.13D-02 DE=-5.23D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.451636670885733E-01 Delta-E= -0.001603410516 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.451636670885733E-01 IErMin= 3 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.276D+00-0.742D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00-0.740D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.82D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.451263924351792E-01 Delta-E= -0.000037274653 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.451263924351792E-01 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+00 0.333D+00-0.721D+00 0.151D+01 Coeff: -0.122D+00 0.333D+00-0.721D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.30D-04 DE=-3.73D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.451255955315872E-01 Delta-E= -0.000000796904 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.451255955315872E-01 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01-0.108D+00 0.236D+00-0.597D+00 0.143D+01 Coeff: 0.397D-01-0.108D+00 0.236D+00-0.597D+00 0.143D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.22D-05 DE=-7.97D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.451255391697885E-01 Delta-E= -0.000000056362 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.451255391697885E-01 IErMin= 6 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 6.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.484D-01-0.106D+00 0.289D+00-0.936D+00 0.172D+01 Coeff: -0.178D-01 0.484D-01-0.106D+00 0.289D+00-0.936D+00 0.172D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=5.26D-05 DE=-5.64D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.451255242377471E-01 Delta-E= -0.000000014932 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.451255242377471E-01 IErMin= 7 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.527D-02 0.121D-01-0.438D-01 0.250D+00-0.109D+01 Coeff-Com: 0.187D+01 Coeff: 0.193D-02-0.527D-02 0.121D-01-0.438D-01 0.250D+00-0.109D+01 Coeff: 0.187D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=3.74D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.451255203528973E-01 Delta-E= -0.000000003885 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.451255203528973E-01 IErMin= 8 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.285D-02 0.621D-02-0.148D-01 0.249D-01 0.154D+00 Coeff-Com: -0.618D+00 0.145D+01 Coeff: 0.105D-02-0.285D-02 0.621D-02-0.148D-01 0.249D-01 0.154D+00 Coeff: -0.618D+00 0.145D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=8.19D-06 DE=-3.88D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.451255201644045E-01 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.451255201644045E-01 IErMin= 9 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.677D-03-0.149D-02 0.369D-02-0.887D-02-0.345D-01 Coeff-Com: 0.172D+00-0.551D+00 0.142D+01 Coeff: -0.247D-03 0.677D-03-0.149D-02 0.369D-02-0.887D-02-0.345D-01 Coeff: 0.172D+00-0.551D+00 0.142D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.04D-06 DE=-1.88D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.451255201580238E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.451255201580238E-01 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 5.25D-14 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.238D-03 0.524D-03-0.130D-02 0.333D-02 0.109D-01 Coeff-Com: -0.572D-01 0.192D+00-0.627D+00 0.148D+01 Coeff: 0.867D-04-0.238D-03 0.524D-03-0.130D-02 0.333D-02 0.109D-01 Coeff: -0.572D-01 0.192D+00-0.627D+00 0.148D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=1.81D-07 DE=-6.38D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.451255201575691E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.451255201575691E-01 IErMin=11 ErrMin= 5.61D-09 ErrMax= 5.61D-09 EMaxC= 1.00D-01 BMatC= 3.31D-15 BMatP= 5.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.726D-04-0.161D-03 0.406D-03-0.115D-02-0.251D-02 Coeff-Com: 0.157D-01-0.578D-01 0.209D+00-0.664D+00 0.150D+01 Coeff: -0.265D-04 0.726D-04-0.161D-03 0.406D-03-0.115D-02-0.251D-02 Coeff: 0.157D-01-0.578D-01 0.209D+00-0.664D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=6.86D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.451255201577112E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.451255201575691E-01 IErMin=12 ErrMin= 1.79D-09 ErrMax= 1.79D-09 EMaxC= 1.00D-01 BMatC= 2.15D-16 BMatP= 3.31D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-05-0.137D-04 0.308D-04-0.797D-04 0.240D-03 0.439D-03 Coeff-Com: -0.303D-02 0.120D-01-0.478D-01 0.183D+00-0.622D+00 0.148D+01 Coeff: 0.498D-05-0.137D-04 0.308D-04-0.797D-04 0.240D-03 0.439D-03 Coeff: -0.303D-02 0.120D-01-0.478D-01 0.183D+00-0.622D+00 0.148D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=2.28D-08 DE= 1.42D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.81D-09 MaxDP=2.28D-08 DE= 1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.451255201577E-01 A.U. after 13 cycles Convg = 0.2806D-08 -V/T = 1.0009 KE=-4.958449292732D+01 PE=-1.689945701482D+02 EE= 9.888462462855D+01 Leave Link 502 at Tue Nov 10 14:39:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:39:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:39:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.69854365D-02 5.95422256D-02-1.32298146D-01 Cartesian Forces: Max 0.038183660 RMS 0.008079619 Leave Link 716 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 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: 0.045125520158 ONIOM: gridpoint 2 method: high system: model energy: -230.767830408068 ONIOM: gridpoint 3 method: low system: real energy: -0.017661234731 ONIOM: extrapolated energy = -230.830617162957 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.69491044D-02 4.31707908D-02-5.43806690D-02 ONIOM: Dipole moment (Debye): X= 0.2210 Y= 0.1097 Z= -0.1382 Tot= 0.2828 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.69491044D-02 4.31707908D-02-5.43806690D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002155017 -0.003608540 -0.001500042 2 1 -0.000503837 0.000788281 0.000184266 3 1 0.000051770 0.000717869 0.000263183 4 6 -0.001856820 0.001597828 -0.001391797 5 1 0.000215419 -0.000617244 0.000910965 6 1 0.000587769 0.000336513 -0.000265523 7 6 0.000289250 -0.000455548 -0.001691869 8 1 0.000382709 -0.000726630 0.000674915 9 1 -0.000434886 -0.000407631 -0.000147105 10 6 -0.004132340 0.001588674 0.003325184 11 1 -0.000429365 0.000835108 0.001195857 12 1 -0.000478799 -0.000274323 -0.000604730 13 6 0.001371884 0.000971405 -0.003737961 14 1 0.000318418 -0.001060597 0.001310149 15 1 0.000111294 -0.000169639 -0.001004603 16 6 0.002734270 0.002730118 0.001077363 17 1 -0.000039814 -0.000271877 0.000531298 18 1 -0.000083953 -0.000894627 -0.000672648 19 6 -0.000575567 -0.002535447 -0.001141474 20 1 0.001697158 0.001760539 -0.001346627 21 1 0.000030161 -0.000301959 -0.000533824 22 6 0.001627046 -0.000239217 -0.000737614 23 1 -0.000328475 -0.000070848 -0.000021292 24 1 -0.000239142 0.000541759 -0.000321272 25 6 0.002444472 -0.000135667 0.002302200 26 1 -0.000127467 0.000006714 -0.000257993 27 1 -0.000711980 -0.000776298 -0.000003971 28 6 0.000422015 0.002692698 0.001981284 29 1 -0.000151203 -0.000017935 -0.000884993 30 1 -0.000211866 -0.000960175 -0.000294838 31 6 -0.002053328 -0.000212600 -0.000028947 32 6 -0.001249673 -0.001627535 0.002018423 33 6 0.000012860 -0.000300329 0.000096259 34 6 0.000691505 -0.000246822 0.000296134 35 1 0.000063791 0.000046704 0.000483796 36 6 -0.000131271 0.000284083 -0.000604833 37 1 0.000011525 -0.000179807 -0.000096765 38 6 0.002940106 0.001238899 0.001019031 39 1 -0.000147584 0.000122824 -0.000066658 40 1 0.000038966 -0.000168720 -0.000312927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132340 RMS 0.001221648 Leave Link 716 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006047812 RMS 0.000845097 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84510D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.66D-03 DEPred=-2.03D-03 R= 8.21D-01 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 3.0861D+00 1.9446D+00 Trust test= 8.21D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00244 0.00257 0.00301 0.00423 Eigenvalues --- 0.00558 0.00645 0.00986 0.01618 0.01717 Eigenvalues --- 0.01756 0.01894 0.01915 0.02007 0.02315 Eigenvalues --- 0.02350 0.02402 0.02443 0.02546 0.03056 Eigenvalues --- 0.03103 0.03175 0.03341 0.03759 0.03989 Eigenvalues --- 0.04355 0.04452 0.04529 0.04664 0.04754 Eigenvalues --- 0.04884 0.04969 0.05071 0.05178 0.05414 Eigenvalues --- 0.05695 0.06679 0.07147 0.07755 0.08041 Eigenvalues --- 0.08258 0.09075 0.09294 0.09342 0.09494 Eigenvalues --- 0.09849 0.10175 0.10602 0.10703 0.11189 Eigenvalues --- 0.11868 0.12353 0.12719 0.12882 0.13117 Eigenvalues --- 0.13456 0.14196 0.15515 0.15877 0.15890 Eigenvalues --- 0.15930 0.15958 0.18092 0.20663 0.21871 Eigenvalues --- 0.21887 0.22004 0.22513 0.22652 0.23200 Eigenvalues --- 0.23648 0.24387 0.24760 0.26639 0.26987 Eigenvalues --- 0.27120 0.27949 0.28279 0.28489 0.29925 Eigenvalues --- 0.30187 0.32333 0.33277 0.36739 0.37090 Eigenvalues --- 0.37203 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37320 Eigenvalues --- 0.38322 0.39832 0.41243 0.44121 0.44566 Eigenvalues --- 0.46767 0.48212 0.51049 0.588031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.05087920D-03 EMin= 9.89988068D-04 Quartic linear search produced a step of 0.16677. Iteration 1 RMS(Cart)= 0.08769445 RMS(Int)= 0.00457866 Iteration 2 RMS(Cart)= 0.00621838 RMS(Int)= 0.00041818 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00041785 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12820 -0.00089 0.00018 -0.00276 -0.00257 2.12563 R2 2.12544 -0.00001 0.00024 -0.00039 -0.00015 2.12529 R3 2.88245 0.00183 0.00074 0.01191 0.01249 2.89493 R4 2.77992 0.00333 -0.00038 0.01279 0.01153 2.79145 R5 2.12285 -0.00026 0.00058 0.00036 0.00093 2.12378 R6 2.12616 -0.00032 0.00014 -0.00172 -0.00158 2.12458 R7 2.87431 0.00071 -0.00065 0.00002 -0.00019 2.87413 R8 2.11743 0.00045 -0.00012 -0.00076 -0.00088 2.11654 R9 2.12291 -0.00008 0.00067 0.00135 0.00202 2.12493 R10 2.85166 0.00172 0.00067 0.00840 0.00996 2.86162 R11 2.11894 0.00020 -0.00035 -0.00352 -0.00387 2.11507 R12 2.12481 -0.00035 0.00026 -0.00078 -0.00052 2.12430 R13 2.84662 0.00605 -0.00176 0.01625 0.01499 2.86160 R14 2.12154 -0.00160 0.00012 -0.00478 -0.00466 2.11689 R15 2.11740 0.00079 0.00046 0.00247 0.00293 2.12033 R16 2.87939 0.00301 -0.00195 0.00965 0.00856 2.88795 R17 2.12045 -0.00035 0.00037 -0.00080 -0.00043 2.12002 R18 2.12254 -0.00099 0.00046 -0.00173 -0.00127 2.12127 R19 2.85600 0.00141 0.00004 0.00917 0.00931 2.86531 R20 2.12562 -0.00259 0.00057 -0.00457 -0.00400 2.12162 R21 2.13043 0.00055 0.00031 0.00113 0.00145 2.13188 R22 2.84962 0.00213 -0.00100 -0.00013 -0.00032 2.84930 R23 2.13392 0.00001 -0.00046 -0.00401 -0.00447 2.12945 R24 2.13019 0.00008 0.00108 0.00306 0.00413 2.13433 R25 2.86402 0.00338 -0.00120 0.00329 0.00247 2.86649 R26 2.13367 -0.00022 0.00072 0.00044 0.00116 2.13483 R27 2.13619 -0.00104 0.00086 -0.00059 0.00027 2.13646 R28 2.86488 0.00311 -0.00191 -0.00024 -0.00256 2.86232 R29 2.13811 -0.00087 0.00117 0.00075 0.00192 2.14002 R30 2.13838 -0.00089 -0.00028 -0.00480 -0.00509 2.13329 R31 2.77294 0.00254 -0.00135 0.00317 0.00092 2.77386 R32 2.64542 0.00056 -0.00022 0.00033 -0.00014 2.64528 R33 2.66094 0.00006 -0.00057 -0.00226 -0.00294 2.65801 R34 2.64444 -0.00015 -0.00051 -0.00023 -0.00132 2.64311 R35 2.03445 0.00009 0.00004 0.00007 0.00012 2.03457 R36 2.62873 0.00030 0.00058 0.00208 0.00234 2.63107 R37 2.03428 -0.00020 -0.00002 -0.00071 -0.00073 2.03355 R38 2.65572 0.00064 0.00018 0.00344 0.00329 2.65901 R39 2.03341 -0.00009 -0.00003 -0.00054 -0.00056 2.03285 R40 2.65815 -0.00033 0.00011 -0.00142 -0.00153 2.65662 R41 2.03344 -0.00009 0.00007 0.00001 0.00008 2.03351 A1 1.86269 0.00021 -0.00094 -0.00005 -0.00113 1.86157 A2 1.89512 0.00030 0.00106 0.00871 0.01032 1.90544 A3 1.91556 -0.00027 0.00166 0.00978 0.01156 1.92712 A4 1.88637 -0.00069 -0.00056 -0.00905 -0.00941 1.87695 A5 1.92502 0.00023 0.00016 -0.00244 -0.00172 1.92330 A6 1.97534 0.00022 -0.00138 -0.00668 -0.00947 1.96587 A7 1.90445 -0.00033 -0.00029 -0.00319 -0.00347 1.90098 A8 1.86209 -0.00011 -0.00047 0.00196 0.00117 1.86326 A9 2.05381 0.00037 0.00146 -0.00058 0.00140 2.05521 A10 1.86519 0.00026 -0.00054 0.00313 0.00266 1.86785 A11 1.88779 -0.00013 0.00013 0.00192 0.00162 1.88941 A12 1.88206 -0.00005 -0.00048 -0.00282 -0.00317 1.87889 A13 1.91721 -0.00002 -0.00064 -0.00795 -0.00863 1.90858 A14 1.88780 -0.00001 0.00022 0.00212 0.00201 1.88981 A15 1.96198 -0.00044 0.00219 0.00464 0.00741 1.96939 A16 1.86696 0.00011 -0.00089 0.00134 0.00055 1.86751 A17 1.92134 0.00033 0.00028 0.00066 0.00093 1.92228 A18 1.90576 0.00005 -0.00131 -0.00089 -0.00255 1.90321 A19 1.86861 0.00004 0.00351 0.00512 0.00879 1.87740 A20 1.90834 0.00011 0.00147 0.00890 0.01027 1.91861 A21 2.05383 -0.00073 -0.00068 -0.00916 -0.01028 2.04355 A22 1.86890 -0.00040 -0.00166 -0.00738 -0.00910 1.85981 A23 1.85353 0.00059 -0.00467 -0.01073 -0.01511 1.83842 A24 1.90163 0.00040 0.00175 0.01211 0.01389 1.91552 A25 1.92839 -0.00064 0.00281 0.00346 0.00534 1.93373 A26 1.92139 0.00053 -0.00176 -0.00546 -0.00790 1.91349 A27 1.91237 0.00049 -0.00237 0.00702 0.00700 1.91937 A28 1.87307 0.00003 -0.00037 -0.00357 -0.00346 1.86960 A29 1.91959 0.00009 0.00293 0.00980 0.01167 1.93126 A30 1.90866 -0.00053 -0.00115 -0.01164 -0.01331 1.89534 A31 1.90306 0.00145 -0.00066 0.00104 -0.00034 1.90272 A32 1.91982 -0.00055 0.00241 0.00726 0.00963 1.92945 A33 1.93706 -0.00117 -0.00100 -0.00511 -0.00489 1.93217 A34 1.87183 -0.00008 -0.00048 0.00127 0.00097 1.87280 A35 1.91234 -0.00039 0.00051 -0.00296 -0.00287 1.90947 A36 1.91850 0.00078 -0.00076 -0.00129 -0.00235 1.91614 A37 1.92377 -0.00064 0.00216 0.00335 0.00529 1.92906 A38 1.87508 -0.00013 -0.00042 0.00086 0.00012 1.87520 A39 2.05620 0.00007 -0.00386 -0.00743 -0.01076 2.04544 A40 1.84386 -0.00011 -0.00103 -0.00195 -0.00281 1.84105 A41 1.89579 0.00026 0.00539 0.01191 0.01746 1.91325 A42 1.85648 0.00058 -0.00225 -0.00701 -0.00987 1.84662 A43 1.83831 0.00004 0.00079 -0.00377 -0.00357 1.83474 A44 1.87611 -0.00051 -0.00313 -0.01188 -0.01546 1.86065 A45 2.16588 0.00020 0.00334 0.01559 0.02052 2.18641 A46 1.84448 0.00028 -0.00114 0.00189 0.00090 1.84539 A47 1.86329 -0.00010 -0.00114 -0.00678 -0.00834 1.85495 A48 1.85362 0.00014 0.00067 0.00351 0.00371 1.85733 A49 1.83846 0.00053 -0.00039 0.00244 0.00190 1.84036 A50 1.86006 -0.00060 -0.00009 -0.00402 -0.00393 1.85613 A51 2.20657 0.00017 0.00146 0.00321 0.00459 2.21116 A52 1.84003 0.00006 -0.00070 0.00037 -0.00033 1.83971 A53 1.85886 -0.00014 -0.00232 -0.00006 -0.00226 1.85661 A54 1.83200 -0.00003 0.00170 -0.00229 -0.00068 1.83132 A55 1.86040 0.00086 0.00033 0.00585 0.00654 1.86694 A56 1.86343 -0.00118 0.00212 0.00175 0.00443 1.86786 A57 2.12253 0.00100 -0.00273 -0.00534 -0.00977 2.11276 A58 1.84068 0.00026 -0.00059 0.00097 0.00018 1.84086 A59 1.87949 -0.00118 -0.00159 -0.00561 -0.00651 1.87298 A60 1.87912 0.00018 0.00268 0.00317 0.00623 1.88535 A61 2.15564 -0.00013 -0.00256 -0.00545 -0.00899 2.14665 A62 2.05674 0.00024 0.00187 0.00299 0.00473 2.06147 A63 2.07046 -0.00012 0.00110 0.00311 0.00459 2.07505 A64 2.09657 -0.00020 0.00014 -0.00181 -0.00186 2.09471 A65 2.09463 -0.00019 -0.00031 -0.00221 -0.00242 2.09221 A66 2.08752 0.00035 0.00040 0.00414 0.00458 2.09210 A67 2.10630 0.00015 -0.00064 -0.00069 -0.00157 2.10472 A68 2.09052 -0.00007 0.00048 0.00088 0.00148 2.09200 A69 2.08335 -0.00011 0.00025 -0.00024 0.00011 2.08346 A70 2.10275 0.00015 -0.00047 -0.00097 -0.00171 2.10104 A71 2.08018 0.00010 0.00026 0.00234 0.00268 2.08286 A72 2.09434 -0.00025 0.00020 -0.00027 0.00004 2.09438 A73 2.09592 -0.00006 -0.00008 -0.00142 -0.00188 2.09404 A74 2.08626 0.00030 0.00048 0.00417 0.00478 2.09104 A75 2.09514 -0.00025 -0.00047 -0.00293 -0.00320 2.09193 A76 2.09747 0.00054 0.00002 0.00914 0.00861 2.10608 A77 2.09640 -0.00042 -0.00117 -0.00880 -0.01011 2.08628 A78 2.06991 -0.00005 0.00065 0.00223 0.00342 2.07333 D1 3.07482 -0.00039 -0.00902 -0.06457 -0.07359 3.00123 D2 1.06559 -0.00048 -0.00800 -0.06767 -0.07560 0.98999 D3 -1.05004 -0.00057 -0.00798 -0.06514 -0.07331 -1.12335 D4 1.06050 -0.00043 -0.00818 -0.06428 -0.07262 0.98788 D5 -0.94874 -0.00052 -0.00716 -0.06738 -0.07462 -1.02336 D6 -3.06436 -0.00061 -0.00713 -0.06485 -0.07233 -3.13670 D7 -1.07682 -0.00037 -0.00706 -0.05030 -0.05777 -1.13460 D8 -3.08606 -0.00046 -0.00604 -0.05341 -0.05978 3.13735 D9 1.08150 -0.00056 -0.00601 -0.05087 -0.05749 1.02402 D10 0.05685 -0.00054 0.02078 -0.00567 0.01498 0.07184 D11 2.98514 -0.00018 0.01800 0.00851 0.02604 3.01118 D12 2.10430 -0.00031 0.02072 -0.00129 0.01957 2.12387 D13 -1.25060 0.00005 0.01794 0.01288 0.03063 -1.21997 D14 -2.06323 -0.00088 0.01916 -0.01935 -0.00014 -2.06337 D15 0.86506 -0.00052 0.01637 -0.00517 0.01092 0.87598 D16 1.00985 -0.00049 -0.01718 -0.10964 -0.12681 0.88303 D17 3.04179 -0.00037 -0.01847 -0.11118 -0.12973 2.91207 D18 -1.13593 -0.00059 -0.01859 -0.10795 -0.12688 -1.26281 D19 -3.10665 -0.00077 -0.01637 -0.11276 -0.12909 3.04745 D20 -1.07470 -0.00065 -0.01765 -0.11430 -0.13200 -1.20670 D21 1.03076 -0.00088 -0.01778 -0.11107 -0.12915 0.90161 D22 -1.09542 -0.00055 -0.01719 -0.10957 -0.12678 -1.22220 D23 0.93653 -0.00043 -0.01847 -0.11111 -0.12969 0.80684 D24 3.04200 -0.00066 -0.01860 -0.10788 -0.12685 2.91515 D25 1.09289 -0.00022 -0.00051 -0.01206 -0.01226 1.08063 D26 -0.92610 0.00017 -0.00114 -0.01066 -0.01163 -0.93772 D27 -3.10682 0.00011 -0.00430 -0.02799 -0.03173 -3.13855 D28 -1.05056 -0.00013 -0.00140 -0.00553 -0.00700 -1.05756 D29 -3.06954 0.00027 -0.00203 -0.00414 -0.00637 -3.07591 D30 1.03292 0.00020 -0.00519 -0.02146 -0.02647 1.00645 D31 -3.09520 -0.00049 0.00029 -0.00702 -0.00670 -3.10190 D32 1.16899 -0.00009 -0.00034 -0.00562 -0.00607 1.16293 D33 -1.01173 -0.00016 -0.00350 -0.02295 -0.02617 -1.03789 D34 1.33394 0.00055 0.01291 0.14137 0.15369 1.48763 D35 -0.73184 0.00057 0.01271 0.14704 0.15959 -0.57225 D36 -2.83154 0.00058 0.01682 0.16040 0.17654 -2.65500 D37 -2.85784 0.00060 0.01340 0.13391 0.14718 -2.71066 D38 1.35956 0.00062 0.01319 0.13957 0.15309 1.51265 D39 -0.74014 0.00063 0.01731 0.15294 0.17004 -0.57010 D40 -0.85010 0.00063 0.00990 0.12564 0.13539 -0.71472 D41 -2.91588 0.00065 0.00970 0.13131 0.14129 -2.77460 D42 1.26760 0.00066 0.01381 0.14467 0.15824 1.42584 D43 -2.85710 0.00051 0.00943 0.05640 0.06600 -2.79110 D44 -0.80902 0.00095 0.00985 0.06274 0.07257 -0.73645 D45 1.31796 0.00078 0.00986 0.06263 0.07284 1.39080 D46 -0.73410 0.00010 0.01327 0.07152 0.08501 -0.64909 D47 1.31398 0.00054 0.01369 0.07785 0.09158 1.40556 D48 -2.84222 0.00037 0.01370 0.07774 0.09185 -2.75038 D49 1.31865 -0.00012 0.01387 0.06601 0.07964 1.39828 D50 -2.91646 0.00032 0.01429 0.07234 0.08621 -2.83025 D51 -0.78948 0.00015 0.01430 0.07223 0.08648 -0.70300 D52 -0.81679 0.00119 0.00383 0.01283 0.01625 -0.80053 D53 1.18408 0.00065 0.00349 0.01272 0.01572 1.19980 D54 -3.00515 0.00135 -0.00254 -0.00075 -0.00408 -3.00924 D55 -2.91942 0.00038 0.00495 0.01673 0.02163 -2.89779 D56 -0.91856 -0.00016 0.00462 0.01662 0.02110 -0.89747 D57 1.17539 0.00054 -0.00141 0.00315 0.00129 1.17669 D58 1.31097 0.00025 0.00568 0.01771 0.02354 1.33451 D59 -2.97135 -0.00029 0.00535 0.01760 0.02300 -2.94835 D60 -0.87740 0.00041 -0.00068 0.00413 0.00320 -0.87420 D61 -3.09577 -0.00024 0.01092 0.00862 0.01963 -3.07613 D62 -1.13493 -0.00013 0.00865 0.00399 0.01260 -1.12233 D63 1.03835 -0.00029 0.00926 0.01006 0.01931 1.05766 D64 0.98536 0.00036 0.00612 -0.00077 0.00526 0.99062 D65 2.94619 0.00047 0.00385 -0.00541 -0.00177 2.94442 D66 -1.16371 0.00032 0.00446 0.00067 0.00494 -1.15877 D67 -0.99213 0.00009 0.00587 -0.00060 0.00536 -0.98676 D68 0.96871 0.00020 0.00360 -0.00524 -0.00167 0.96704 D69 -3.14119 0.00004 0.00421 0.00084 0.00504 -3.13615 D70 2.48046 0.00047 -0.01062 -0.05032 -0.06115 2.41931 D71 -1.85358 0.00052 -0.01160 -0.05052 -0.06233 -1.91591 D72 0.30497 -0.00004 -0.00795 -0.05560 -0.06373 0.24124 D73 0.34253 0.00036 -0.01323 -0.05043 -0.06383 0.27870 D74 2.29168 0.00041 -0.01422 -0.05063 -0.06501 2.22667 D75 -1.83296 -0.00015 -0.01056 -0.05571 -0.06641 -1.89937 D76 -1.61964 0.00002 -0.01174 -0.05116 -0.06283 -1.68248 D77 0.32950 0.00007 -0.01273 -0.05136 -0.06401 0.26549 D78 2.48805 -0.00048 -0.00907 -0.05644 -0.06541 2.42264 D79 2.61075 0.00114 -0.00908 0.02851 0.01909 2.62984 D80 -1.71148 0.00130 -0.00867 0.03302 0.02427 -1.68722 D81 0.45081 0.00121 -0.00499 0.03499 0.02958 0.48039 D82 0.44376 0.00035 -0.00723 0.02212 0.01473 0.45849 D83 2.40471 0.00050 -0.00682 0.02663 0.01990 2.42462 D84 -1.71618 0.00042 -0.00313 0.02861 0.02522 -1.69096 D85 -1.50214 0.00035 -0.00625 0.02270 0.01628 -1.48586 D86 0.45881 0.00050 -0.00584 0.02721 0.02146 0.48027 D87 2.62110 0.00042 -0.00215 0.02919 0.02677 2.64787 D88 0.57167 0.00165 0.00380 0.08728 0.09089 0.66256 D89 -2.54099 0.00183 -0.00514 0.06062 0.05576 -2.48523 D90 -1.57938 0.00075 0.00709 0.08850 0.09535 -1.48403 D91 1.59115 0.00093 -0.00185 0.06184 0.06021 1.65136 D92 2.72666 0.00094 0.00722 0.08856 0.09530 2.82197 D93 -0.38599 0.00112 -0.00172 0.06190 0.06017 -0.32582 D94 -2.94212 0.00090 -0.01242 -0.02342 -0.03492 -2.97705 D95 0.09761 0.00052 -0.00995 -0.02172 -0.03121 0.06640 D96 0.17031 0.00072 -0.00338 0.00344 0.00047 0.17079 D97 -3.07314 0.00034 -0.00091 0.00514 0.00419 -3.06895 D98 2.95359 -0.00086 0.01118 0.02565 0.03639 2.98998 D99 -0.10398 -0.00032 0.00994 0.02631 0.03611 -0.06787 D100 -0.16051 -0.00069 0.00287 0.00047 0.00296 -0.15755 D101 3.06510 -0.00015 0.00163 0.00112 0.00268 3.06779 D102 -0.00935 -0.00034 0.00153 -0.00707 -0.00559 -0.01494 D103 3.01566 -0.00029 0.00142 0.00377 0.00481 3.02047 D104 -3.04950 0.00007 -0.00088 -0.00839 -0.00890 -3.05839 D105 -0.02449 0.00012 -0.00099 0.00244 0.00150 -0.02299 D106 -0.01176 0.00021 -0.00036 -0.00098 -0.00132 -0.01308 D107 -3.03717 0.00035 0.00043 0.00101 0.00184 -3.03533 D108 3.04615 -0.00033 0.00089 -0.00157 -0.00098 3.04517 D109 0.02074 -0.00019 0.00168 0.00041 0.00218 0.02292 D110 2.76881 0.00016 -0.00191 0.01928 0.01670 2.78550 D111 -0.16269 -0.00015 0.00104 0.00667 0.00736 -0.15532 D112 -0.25526 0.00009 -0.00180 0.00818 0.00605 -0.24920 D113 3.09644 -0.00022 0.00115 -0.00443 -0.00328 3.09316 D114 -2.75889 -0.00023 0.00120 -0.01750 -0.01544 -2.77433 D115 0.17273 0.00020 -0.00160 -0.00268 -0.00392 0.16881 D116 0.26593 -0.00033 0.00047 -0.01902 -0.01807 0.24786 D117 -3.08563 0.00010 -0.00234 -0.00420 -0.00655 -3.09218 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.517110 0.001800 NO RMS Displacement 0.087390 0.001200 NO Predicted change in Energy=-2.210894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.332726 1.248324 1.557344 2 1 0 -0.136449 0.220306 1.145144 3 1 0 -1.389646 1.245192 1.941741 4 6 0 -0.258793 2.269784 0.418060 5 1 0 -0.598864 3.269603 0.802460 6 1 0 -1.004580 1.944510 -0.357827 7 6 0 1.079842 2.457588 -0.279075 8 1 0 1.483387 1.458042 -0.583241 9 1 0 0.906694 3.043367 -1.223161 10 6 0 2.091311 3.189328 0.578013 11 1 0 2.276156 2.565886 1.488983 12 1 0 1.656624 4.161527 0.937932 13 6 0 3.458873 3.432376 -0.025141 14 1 0 3.460852 4.367151 -0.642440 15 1 0 3.725293 2.584063 -0.709491 16 6 0 4.510102 3.514702 1.081047 17 1 0 5.416414 4.044465 0.685396 18 1 0 4.124159 4.115026 1.947492 19 6 0 4.902685 2.127871 1.551799 20 1 0 3.990280 1.493629 1.712221 21 1 0 5.469334 1.633193 0.711021 22 6 0 5.800157 2.038678 2.760106 23 1 0 6.016307 0.939853 2.885294 24 1 0 6.782797 2.512763 2.468064 25 6 0 5.463670 2.566026 4.141992 26 1 0 5.827593 1.775646 4.862468 27 1 0 6.134001 3.460168 4.313312 28 6 0 4.099818 3.000213 4.637608 29 1 0 4.077098 2.808086 5.753412 30 1 0 4.048774 4.122218 4.524093 31 6 0 2.871557 2.430086 4.071074 32 6 0 2.754120 1.084024 3.705245 33 6 0 1.764587 3.280421 3.898018 34 6 0 1.632347 0.647875 2.992719 35 1 0 3.567824 0.404383 3.892714 36 6 0 0.638793 2.845617 3.203725 37 1 0 1.814552 4.300668 4.236551 38 6 0 0.608222 1.551717 2.654891 39 1 0 1.604217 -0.360736 2.619733 40 1 0 -0.159637 3.535748 2.993493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124835 0.000000 3 H 1.124656 1.804290 0.000000 4 C 1.531932 2.178068 2.156438 0.000000 5 H 2.173994 3.103139 2.453882 1.123856 0.000000 6 H 2.145681 2.446519 2.434201 1.124278 1.807414 7 C 2.613447 2.917737 3.535576 1.520924 2.155723 8 H 2.815023 2.672671 3.830817 2.167191 3.088315 9 H 3.534056 3.829712 4.303861 2.156478 2.533975 10 C 3.256155 3.754949 4.213844 2.528662 2.700715 11 H 2.923510 3.382401 3.922668 2.767764 3.038465 12 H 3.581611 4.334890 4.335020 2.741857 2.429219 13 C 4.653017 4.961179 5.671026 3.920342 4.144472 14 H 5.381205 5.773418 6.320756 4.399928 4.446756 15 H 4.836347 4.892858 5.914745 4.152478 4.631878 16 C 5.368082 5.696278 6.379537 4.973100 5.122422 17 H 6.452232 6.757946 7.465707 5.952220 6.066109 18 H 5.313569 5.827983 6.215949 4.995433 4.932827 19 C 5.308781 5.403429 6.365894 5.286431 5.668519 20 H 4.332729 4.355780 5.390548 4.509090 5.004197 21 H 5.876077 5.797371 6.979314 5.770832 6.285636 22 C 6.299487 6.415439 7.279602 6.499958 6.804044 23 H 6.493752 6.434459 7.472058 6.872615 7.316175 24 H 7.284152 7.408200 8.286892 7.337952 7.604996 25 C 6.481893 6.770881 7.318035 6.833886 6.957140 26 H 7.010808 7.197733 7.803881 7.552551 7.746929 27 H 7.369271 7.736441 8.193639 7.580093 7.595647 28 C 5.674908 6.153953 6.362547 6.110287 6.071124 29 H 6.283819 6.759195 6.845200 6.896064 6.825653 30 H 6.021494 6.645171 6.672497 6.232667 6.014817 31 C 4.240616 4.742604 4.908756 4.813450 4.840707 32 C 3.764185 3.956705 4.506297 4.614028 4.944230 33 C 3.742578 4.533934 4.233008 4.150369 3.894675 34 C 2.506462 2.593258 3.254809 3.582718 4.080318 35 H 4.623902 4.615697 5.393492 5.495082 5.926250 36 C 2.491137 3.425057 2.875505 2.982814 2.734526 37 H 4.594100 5.478372 4.986880 4.796262 4.322112 38 C 1.477172 2.146282 2.143365 2.504146 2.799944 39 H 2.733037 2.354133 3.464375 3.903563 4.619027 40 H 2.706435 3.795930 2.804594 2.871473 2.250417 6 7 8 9 10 6 H 0.000000 7 C 2.148084 0.000000 8 H 2.545082 1.120026 0.000000 9 H 2.368387 1.124463 1.804253 0.000000 10 C 3.465532 1.514303 2.171505 2.160752 0.000000 11 H 3.815763 2.137504 2.479902 3.075572 1.119247 12 H 3.698129 2.171910 3.106897 2.546174 1.124129 13 C 4.716655 2.583502 2.848160 2.846084 1.514296 14 H 5.088249 3.073707 3.518066 2.934854 2.180003 15 H 4.785853 2.683219 2.511972 2.901606 2.166543 16 C 5.911648 3.838503 4.020038 4.303032 2.491879 17 H 6.835736 4.717440 4.875215 4.998236 3.434981 18 H 6.027404 4.119778 4.520824 4.642583 2.620088 19 C 6.210964 4.251464 4.086400 4.950403 3.158920 20 H 5.425590 3.655835 3.399254 4.530636 2.787097 21 H 6.568935 4.574664 4.194468 5.152410 3.721597 22 C 7.485641 5.629696 5.490866 6.389194 4.454331 23 H 7.798719 6.056850 5.731197 6.885660 5.078314 24 H 8.303723 6.330364 6.205372 6.959545 5.102948 25 C 7.903980 6.227001 6.276791 7.055406 4.946034 26 H 8.599917 7.031475 6.973431 7.928256 5.857888 27 H 8.664646 6.902152 7.043646 7.625680 5.510821 28 C 7.219679 5.795556 6.039972 6.674318 4.533231 29 H 7.994777 6.745168 6.978763 7.666773 5.556389 30 H 7.356081 5.886932 6.305862 6.638336 4.502609 31 C 5.905539 4.704763 4.953234 5.680293 3.658785 32 C 5.601501 4.534831 4.488403 5.616155 3.827689 33 C 5.250253 4.312080 4.845805 5.197947 3.337286 34 C 4.456547 3.779545 3.669612 4.902918 3.535596 35 H 6.430083 5.273473 5.048687 6.341768 4.574194 36 C 4.024590 3.531995 4.120657 4.439392 3.020316 37 H 5.882797 4.932304 5.605407 5.675691 3.833611 38 C 3.439751 3.106635 3.355620 4.165741 3.032284 39 H 4.581031 4.076887 3.685321 5.180955 4.124177 40 H 3.804906 3.661754 4.450777 4.377177 3.319837 11 12 13 14 15 11 H 0.000000 12 H 1.798207 0.000000 13 C 2.107652 2.169625 0.000000 14 H 3.031670 2.407301 1.120208 0.000000 15 H 2.633176 3.079251 1.122029 1.803837 0.000000 16 C 2.461133 2.929369 1.528238 2.190434 2.165188 17 H 3.562747 3.770079 2.170595 2.385685 2.634079 18 H 2.454624 2.666478 2.190867 2.685384 3.092329 19 C 2.663542 3.879369 2.504610 3.450789 2.589942 20 H 2.034156 3.628106 2.656984 3.752579 2.669073 21 H 3.416361 4.580471 2.796596 3.652448 2.442066 22 C 3.783158 4.999567 3.896359 4.740407 4.079291 23 H 4.310730 5.760055 4.606926 5.542709 4.568878 24 H 4.612075 5.597980 4.255612 4.914194 4.410246 25 C 4.147131 5.225440 4.704761 5.490548 5.153559 26 H 4.961611 6.204143 5.678408 6.528504 6.009986 27 H 4.864107 5.650840 5.096985 5.703316 5.638970 28 C 3.664454 4.583171 4.726395 5.491421 5.376329 29 H 4.635451 5.556919 5.844966 6.611911 6.476347 30 H 3.843986 4.310971 4.638900 5.205641 5.464518 31 C 2.653326 3.780281 4.257758 5.129980 4.858639 32 C 2.708539 4.281769 4.463991 5.493702 4.762687 33 C 2.564315 3.090326 4.276082 4.967299 5.055534 34 C 2.520809 4.070441 4.494121 5.512787 4.672858 35 H 3.481152 5.147771 4.952797 6.023503 5.094712 36 C 2.387373 2.810946 4.326975 5.007202 4.990807 37 H 3.282023 3.305327 4.649703 5.149687 5.573239 38 C 2.273738 3.295179 4.341159 5.190044 4.701163 39 H 3.208616 4.825149 4.982249 6.036703 4.924889 40 H 3.022792 2.813491 4.713433 5.197998 5.450731 16 17 18 19 20 16 C 0.000000 17 H 1.121869 0.000000 18 H 1.122527 1.807702 0.000000 19 C 1.516256 2.165157 2.170590 0.000000 20 H 2.180214 3.097578 2.635336 1.122711 0.000000 21 H 2.144090 2.411989 3.081858 1.128142 1.791502 22 C 2.581110 2.911162 2.789360 1.507785 2.161202 23 H 3.486231 3.852017 3.813321 2.104696 2.405733 24 H 2.844792 2.718643 3.147475 2.126618 3.067260 25 C 3.343451 3.759797 3.001586 2.686221 3.037219 26 H 4.365689 4.771220 4.107489 3.455436 3.657773 27 H 3.617673 3.744076 3.172602 3.304104 3.902369 28 C 3.616927 4.294632 2.912066 3.305721 3.292367 29 H 4.745292 5.385832 4.024343 4.335647 4.250478 30 H 3.526537 4.075792 2.577713 3.679825 3.849613 31 C 3.577916 4.532695 2.986241 3.250163 2.773568 32 C 3.984731 4.997150 3.762137 3.216097 2.380759 33 C 3.940566 4.923468 3.173121 4.084210 3.595003 34 C 4.489394 5.583880 4.395766 3.868042 2.813330 35 H 4.297376 5.191760 4.226377 3.198772 2.473757 36 C 4.465475 5.532167 3.916286 4.628693 3.909594 37 H 4.223853 5.064558 3.257075 4.633088 4.357235 38 C 4.642732 5.762934 4.408263 4.471150 3.511456 39 H 5.082395 6.138428 5.180199 4.267732 3.155241 40 H 5.046222 6.056273 4.447538 5.448643 4.799346 21 22 23 24 25 21 H 0.000000 22 C 2.114855 0.000000 23 H 2.346777 1.126857 0.000000 24 H 2.363478 1.129437 1.798786 0.000000 25 C 3.555527 1.516881 2.128177 2.131893 0.000000 26 H 4.169311 2.118929 2.154850 2.681217 1.129702 27 H 4.093424 2.131791 2.899150 2.173351 1.130568 28 C 4.377488 2.709375 3.314908 3.484667 1.514676 29 H 5.361381 3.538474 3.934072 4.266326 2.139591 30 H 4.769984 3.243475 4.084641 3.780540 2.137677 31 C 4.321277 3.232419 3.676454 4.227798 2.596643 32 C 4.079136 3.329113 3.366745 4.449961 3.119092 33 C 5.157078 4.372938 4.957922 5.274135 3.775327 34 C 4.571593 4.399895 4.394985 5.502745 4.436120 35 H 3.904982 2.989486 2.701239 4.100115 2.886013 36 C 5.569351 5.242864 5.714104 6.196836 4.923205 37 H 5.736045 4.814720 5.547586 5.568447 4.041532 38 C 5.235998 5.215783 5.447462 6.251711 5.178385 39 H 4.749532 4.835576 4.607449 5.924330 5.077261 40 H 6.365116 6.149376 6.700198 7.037042 5.820738 26 27 28 29 30 26 H 0.000000 27 H 1.798075 0.000000 28 C 2.129632 2.110598 0.000000 29 H 2.218997 2.594215 1.132452 0.000000 30 H 2.963966 2.197933 1.128887 1.799714 0.000000 31 C 3.129336 3.429765 1.467866 2.103919 2.110539 32 C 3.356150 4.176050 2.520314 2.986243 3.402537 33 C 4.438753 4.392784 2.465525 3.002215 2.513583 34 C 4.729473 5.469720 3.785177 4.273727 4.500586 35 H 2.815553 4.012479 2.752492 3.082100 3.801611 36 C 5.551568 5.639695 3.749482 4.280684 3.873118 37 H 4.782468 4.401132 2.659788 3.106088 2.259705 38 C 5.671453 6.076741 4.268554 4.817925 4.683886 39 H 5.237450 6.163315 4.647130 5.096716 5.449708 40 H 6.514441 6.430980 4.597050 5.108480 4.516348 31 32 33 34 35 31 C 0.000000 32 C 1.399823 0.000000 33 C 1.406556 2.416711 0.000000 34 C 2.423792 1.398676 2.786996 0.000000 35 H 2.149435 1.076648 3.394596 2.148336 0.000000 36 C 2.431089 2.798095 1.392304 2.421103 3.874732 37 H 2.154929 3.392914 1.076107 3.863057 4.286399 38 C 2.810657 2.434514 2.423007 1.407086 3.407026 39 H 3.391346 2.141949 3.862351 1.075735 2.462039 40 H 3.401736 3.873954 2.141494 3.398678 4.950556 36 37 38 39 40 36 C 0.000000 37 H 2.136893 0.000000 38 C 1.405820 3.393172 0.000000 39 H 3.399086 4.938322 2.156553 0.000000 40 H 1.076090 2.455142 2.154214 4.293421 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): 0.7828592 0.4568509 0.3491277 Leave Link 202 at Tue Nov 10 14:39:45 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:45 2009, MaxMem= 104857600 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= 561.379247619 ECS= 6.572177780 EG= 0.708094620 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.659520019 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 656.0993715276 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 Tue Nov 10 14:39:45 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:39:46 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:46 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.203748665724106E-01 DIIS: error= 1.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.203748665724106E-01 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 8.15D-03 BMatP= 8.15D-03 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-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=2.02D-03 MaxDP=3.53D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.112183013470712E-01 Delta-E= -0.031593167919 Rises=F Damp=F DIIS: error= 6.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.112183013470712E-01 IErMin= 2 ErrMin= 6.91D-03 ErrMax= 6.91D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 8.15D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=2.63D-02 DE=-3.16D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.187622391375726E-01 Delta-E= -0.007543937791 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.187622391375726E-01 IErMin= 3 ErrMin= 8.15D-04 ErrMax= 8.15D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.15D-03 Coeff-Com: 0.198D+00-0.619D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.197D+00-0.614D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.13D-03 DE=-7.54D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.189448939227077E-01 Delta-E= -0.000182654785 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.189448939227077E-01 IErMin= 4 ErrMin= 9.21D-05 ErrMax= 9.21D-05 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-01 0.262D+00-0.676D+00 0.150D+01 Coeff: -0.820D-01 0.262D+00-0.676D+00 0.150D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=4.10D-04 DE=-1.83D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.189494766887037E-01 Delta-E= -0.000004582766 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.189494766887037E-01 IErMin= 5 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01-0.708D-01 0.190D+00-0.560D+00 0.142D+01 Coeff: 0.220D-01-0.708D-01 0.190D+00-0.560D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=1.00D-04 DE=-4.58D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.189497030401071E-01 Delta-E= -0.000000226351 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.189497030401071E-01 IErMin= 6 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.138D-01-0.375D-01 0.126D+00-0.477D+00 0.138D+01 Coeff: -0.429D-02 0.138D-01-0.375D-01 0.126D+00-0.477D+00 0.138D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.55D-05 DE=-2.26D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.189497148542159E-01 Delta-E= -0.000000011814 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.189497148542159E-01 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.256D-02 0.701D-02-0.266D-01 0.128D+00-0.540D+00 Coeff-Com: 0.143D+01 Coeff: 0.802D-03-0.256D-02 0.701D-02-0.266D-01 0.128D+00-0.540D+00 Coeff: 0.143D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=1.44D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.189497164551540E-01 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.189497164551540E-01 IErMin= 8 ErrMin= 9.53D-07 ErrMax= 9.53D-07 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-04-0.238D-03 0.616D-03-0.661D-03-0.924D-02 0.122D+00 Coeff-Com: -0.879D+00 0.177D+01 Coeff: 0.702D-04-0.238D-03 0.616D-03-0.661D-03-0.924D-02 0.122D+00 Coeff: -0.879D+00 0.177D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.16D-05 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.189497170425739E-01 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.189497170425739E-01 IErMin= 9 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-04 0.235D-03-0.627D-03 0.195D-02-0.670D-02 0.218D-01 Coeff-Com: 0.112D-01-0.532D+00 0.150D+01 Coeff: -0.737D-04 0.235D-03-0.627D-03 0.195D-02-0.670D-02 0.218D-01 Coeff: 0.112D-01-0.532D+00 0.150D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=5.90D-06 DE=-5.87D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.189497171523954E-01 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.189497171523954E-01 IErMin=10 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 8.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.306D-05-0.698D-05 0.298D-04 0.780D-04-0.260D-02 Coeff-Com: 0.357D-01-0.353D-01-0.306D+00 0.131D+01 Coeff: -0.118D-05 0.306D-05-0.698D-05 0.298D-04 0.780D-04-0.260D-02 Coeff: 0.357D-01-0.353D-01-0.306D+00 0.131D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.56D-06 DE=-1.10D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.189497171583071E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.189497171583071E-01 IErMin=11 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 8.88D-14 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-07 0.233D-06 0.217D-06-0.997D-05 0.437D-04-0.985D-04 Coeff-Com: -0.327D-02 0.151D-01-0.126D-01-0.236D+00 0.124D+01 Coeff: -0.583D-07 0.233D-06 0.217D-06-0.997D-05 0.437D-04-0.985D-04 Coeff: -0.327D-02 0.151D-01-0.126D-01-0.236D+00 0.124D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.11D-07 DE=-5.91D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.189497171601261E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.06D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.189497171601261E-01 IErMin=12 ErrMin= 6.06D-09 ErrMax= 6.06D-09 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 8.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-06-0.107D-05 0.256D-05-0.297D-05-0.832D-05-0.281D-04 Coeff-Com: 0.108D-02-0.344D-02 0.498D-02 0.391D-01-0.337D+00 0.129D+01 Coeff: 0.335D-06-0.107D-05 0.256D-05-0.297D-05-0.832D-05-0.281D-04 Coeff: 0.108D-02-0.344D-02 0.498D-02 0.391D-01-0.337D+00 0.129D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=5.25D-08 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.22D-09 MaxDP=5.25D-08 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.189497171601E-01 A.U. after 13 cycles Convg = 0.3218D-08 -V/T = 0.9999 KE=-1.436918149291D+02 PE=-1.109122074503D+03 EE= 5.966955681877D+02 Leave Link 502 at Tue Nov 10 14:39:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:39:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:39:46 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:39:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.85958421D-02 2.49238521D-02-7.11479916D-02 Cartesian Forces: Max 0.020682602 RMS 0.005396030 Leave Link 716 at Tue Nov 10 14:39:47 2009, MaxMem= 104857600 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 Tue Nov 10 14:39:47 2009, MaxMem= 104857600 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 203.1071520228 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 Tue Nov 10 14:39:47 2009, MaxMem= 104857600 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 6.108D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:39:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:39:47 2009, MaxMem= 104857600 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= -231.078456132084 Leave Link 401 at Tue Nov 10 14:39:48 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:39:49 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001196 CU -0.000538 UV -0.001109 TOTAL -230.767207 ITN= 1 MaxIt= 64 E= -230.7643652812 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7680870884 DE=-3.72D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7686271879 DE=-5.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7687458118 DE=-1.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7687752064 DE=-2.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7687837832 DE=-8.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7687865520 DE=-2.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7687875369 DE=-9.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7687879260 DE=-3.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7687880974 DE=-1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7687881807 DE=-8.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7687882245 DE=-4.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7687882488 DE=-2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7687882628 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7687882710 DE=-8.21D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7687882759 ( 1) 0.9369413 ( 3)-0.1569839 ( 31)-0.1490214 ( 17) 0.1390959 ( 13)-0.1172358 ( 36)-0.1130856 ( 64)-0.1126511 ( 60)-0.0422564 ( 29)-0.0414130 ( 101)-0.0397954 ( 67) 0.0342650 ( 69)-0.0341710 ( 42) 0.0340143 ( 40)-0.0330572 ( 11)-0.0325804 ( 14)-0.0321145 ( 78) 0.0317147 ( 105) 0.0270399 ( 142) 0.0263109 ( 135) 0.0147297 ( 171) 0.0145151 ( 57) 0.0134424 ( 53)-0.0131988 ( 160) 0.0126910 ( 50) 0.0110676 ( 51)-0.0108003 ( 91)-0.0107736 ( 145)-0.0106067 ( 84) 0.0105446 ( 116)-0.0102778 ( 163)-0.0100262 ( 98) 0.0095114 ( 133) 0.0089181 ( 110) 0.0077677 ( 131)-0.0074540 ( 146) 0.0071651 ( 122) 0.0069357 ( 55) 0.0068216 ( 46)-0.0066646 ( 126)-0.0062176 ( 93) 0.0061706 ( 82)-0.0057493 ( 121) 0.0057423 ( 175)-0.0050249 ( 128)-0.0040908 ( 119) 0.0037677 ( 71) 0.0034844 ( 70)-0.0034835 ( 39) 0.0028020 ( 35)-0.0027914 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195783D+01 2 0.991645D-06 0.189696D+01 3 -0.123148D-06 -0.236463D-06 0.189197D+01 4 -0.347993D-06 0.270637D-05 0.153665D-06 0.109377D+00 5 0.244941D-06 -0.487600D-06 0.804687D-06 -0.236417D-06 0.104254D+00 6 0.324480D-06 -0.414232D-06 -0.268354D-06 0.177201D-06 0.126428D-05 6 6 0.396099D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:40:31 2009, MaxMem= 104857600 cpu: 41.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:40:32 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433693 TIMES. Leave Link 702 at Tue Nov 10 14:40:35 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875491 KCalc= 0 KAssym= 607268 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:40:47 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.75318855D-02 4.64861600D-02-1.02636349D-01 Cartesian Forces: Max 0.022775942 RMS 0.003571799 Leave Link 716 at Tue Nov 10 14:40:47 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:47 2009, MaxMem= 104857600 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= 85.912611158 ECS= 2.325796333 EG= 0.203398323 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.441805815 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 119.7262276494 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 Tue Nov 10 14:40:47 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.500976040893022E-01 DIIS: error= 4.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.500976040893022E-01 IErMin= 1 ErrMin= 4.60D-03 ErrMax= 4.60D-03 EMaxC= 1.00D-01 BMatC= 9.84D-04 BMatP= 9.84D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-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=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.456509987654670E-01 Delta-E= -0.004446605324 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.456509987654670E-01 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 9.84D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.769D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.752D+00 0.175D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=1.01D-02 DE=-4.45D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.442691285858245E-01 Delta-E= -0.001381870180 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.442691285858245E-01 IErMin= 3 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.278D+00-0.739D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.737D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=1.51D-03 DE=-1.38D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.442382829249084E-01 Delta-E= -0.000030845661 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.442382829249084E-01 IErMin= 4 ErrMin= 4.17D-05 ErrMax= 4.17D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.321D+00-0.699D+00 0.150D+01 Coeff: -0.119D+00 0.321D+00-0.699D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=1.82D-04 DE=-3.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.442376303112013E-01 Delta-E= -0.000000652614 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.442376303112013E-01 IErMin= 5 ErrMin= 9.46D-06 ErrMax= 9.46D-06 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-01-0.849D-01 0.187D+00-0.501D+00 0.137D+01 Coeff: 0.316D-01-0.849D-01 0.187D+00-0.501D+00 0.137D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.26D-05 DE=-6.53D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.442375883942532E-01 Delta-E= -0.000000041917 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.442375883942532E-01 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.280D-01-0.619D-01 0.189D+00-0.775D+00 0.163D+01 Coeff: -0.104D-01 0.280D-01-0.619D-01 0.189D+00-0.775D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.71D-05 DE=-4.19D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.442375773701258E-01 Delta-E= -0.000000011024 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.442375773701258E-01 IErMin= 7 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.115D-02 0.296D-02-0.249D-01 0.238D+00-0.111D+01 Coeff-Com: 0.189D+01 Coeff: 0.429D-03-0.115D-02 0.296D-02-0.249D-01 0.238D+00-0.111D+01 Coeff: 0.189D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=3.27D-05 DE=-1.10D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.442375741939145E-01 Delta-E= -0.000000003176 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.442375741939145E-01 IErMin= 8 ErrMin= 6.36D-07 ErrMax= 6.36D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.214D-02 0.457D-02-0.752D-02-0.189D-01 0.308D+00 Coeff-Com: -0.890D+00 0.161D+01 Coeff: 0.794D-03-0.214D-02 0.457D-02-0.752D-02-0.189D-01 0.308D+00 Coeff: -0.890D+00 0.161D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=8.89D-06 DE=-3.18D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.442375739588527E-01 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.442375739588527E-01 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.972D-03-0.210D-02 0.434D-02-0.204D-02-0.806D-01 Coeff-Com: 0.281D+00-0.680D+00 0.148D+01 Coeff: -0.361D-03 0.972D-03-0.210D-02 0.434D-02-0.204D-02-0.806D-01 Coeff: 0.281D+00-0.680D+00 0.148D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.30D-06 DE=-2.35D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.442375739501415E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.442375739501415E-01 IErMin=10 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 6.10D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.325D-03 0.704D-03-0.146D-02 0.199D-03 0.314D-01 Coeff-Com: -0.105D+00 0.257D+00-0.691D+00 0.151D+01 Coeff: 0.120D-03-0.325D-03 0.704D-03-0.146D-02 0.199D-03 0.314D-01 Coeff: -0.105D+00 0.257D+00-0.691D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=3.88D-07 DE=-8.71D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.442375739496725E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.93D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.442375739496725E-01 IErMin=11 ErrMin= 6.93D-09 ErrMax= 6.93D-09 EMaxC= 1.00D-01 BMatC= 4.48D-15 BMatP= 6.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-04 0.119D-03-0.259D-03 0.548D-03-0.145D-03-0.113D-01 Coeff-Com: 0.384D-01-0.958D-01 0.274D+00-0.775D+00 0.157D+01 Coeff: -0.441D-04 0.119D-03-0.259D-03 0.548D-03-0.145D-03-0.113D-01 Coeff: 0.384D-01-0.958D-01 0.274D+00-0.775D+00 0.157D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.29D-07 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.442375739496725E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.442375739496725E-01 IErMin=12 ErrMin= 2.12D-09 ErrMax= 2.12D-09 EMaxC= 1.00D-01 BMatC= 3.37D-16 BMatP= 4.48D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.311D-04 0.682D-04-0.146D-03 0.413D-04 0.296D-02 Coeff-Com: -0.102D-01 0.262D-01-0.782D-01 0.248D+00-0.717D+00 0.153D+01 Coeff: 0.116D-04-0.311D-04 0.682D-04-0.146D-03 0.413D-04 0.296D-02 Coeff: -0.102D-01 0.262D-01-0.782D-01 0.248D+00-0.717D+00 0.153D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=3.43D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.92D-09 MaxDP=3.43D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.442375739497E-01 A.U. after 13 cycles Convg = 0.3918D-08 -V/T = 1.0009 KE=-4.958305313310D+01 PE=-1.689737548019D+02 EE= 9.887481785955D+01 Leave Link 502 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.17095991D-02 4.81236407D-02-1.23213292D-01 Cartesian Forces: Max 0.037085221 RMS 0.007834765 Leave Link 716 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 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: 0.044237573950 ONIOM: gridpoint 2 method: high system: model energy: -230.768788275891 ONIOM: gridpoint 3 method: low system: real energy: -0.018949717160 ONIOM: extrapolated energy = -230.831975567001 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.44181285D-02 2.32863715D-02-5.05710489D-02 ONIOM: Dipole moment (Debye): X= 0.2400 Y= 0.0592 Z= -0.1285 Tot= 0.2786 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:40:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.44181285D-02 2.32863715D-02-5.05710489D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239122 0.001567493 -0.000001823 2 1 0.000753434 0.001448683 0.000265579 3 1 0.000235035 0.000273284 0.000537000 4 6 -0.000658707 -0.000229288 0.001322020 5 1 0.000181950 -0.001085037 0.000666844 6 1 0.000040980 -0.000010307 0.000066793 7 6 0.001839411 0.000651633 -0.000098850 8 1 0.001183487 -0.000514234 0.000536404 9 1 -0.000189795 -0.000566353 0.000839629 10 6 -0.000762884 0.001446868 0.000799377 11 1 -0.000545952 -0.001640773 0.002891099 12 1 0.000077695 -0.000755383 -0.002391305 13 6 -0.000381481 -0.003151157 -0.000375056 14 1 0.000223530 0.000046763 0.001993839 15 1 -0.000286099 0.000423115 -0.001156471 16 6 0.000705389 -0.000177137 -0.000781118 17 1 -0.000193454 -0.000280735 0.000530160 18 1 -0.000584062 -0.000713475 -0.001157946 19 6 -0.001715604 0.000999162 -0.001929908 20 1 -0.001100747 0.002213388 0.001261764 21 1 -0.000594707 -0.000057774 -0.000885935 22 6 0.002669511 0.000714407 -0.000744561 23 1 0.000229629 -0.001660788 0.000041778 24 1 -0.000876925 0.000297837 0.000938458 25 6 0.003145973 -0.000471143 0.002082533 26 1 -0.000239714 0.000143506 -0.000660364 27 1 -0.000652766 -0.000810281 0.000151368 28 6 -0.001097943 0.002034515 0.001467258 29 1 0.000623685 0.000131854 -0.001423881 30 1 -0.000237809 0.000351424 -0.000610483 31 6 -0.001176187 -0.000197671 0.001765967 32 6 -0.000628035 -0.000956160 -0.000873876 33 6 -0.001120338 0.000130668 0.000040599 34 6 -0.000319977 0.002029436 -0.002351115 35 1 -0.000216214 0.000151439 -0.000200760 36 6 -0.000056143 0.000000142 0.000883228 37 1 0.000007613 -0.000022471 0.000239227 38 6 0.000363229 -0.001824555 -0.003543697 39 1 -0.000158509 0.000007628 -0.000266859 40 1 0.000274377 0.000061479 0.000133083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543697 RMS 0.001114356 Leave Link 716 at Tue Nov 10 14:40:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004669346 RMS 0.000992428 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99243D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.36D-03 DEPred=-2.21D-03 R= 6.14D-01 SS= 1.41D+00 RLast= 7.53D-01 DXNew= 3.2704D+00 2.2592D+00 Trust test= 6.14D-01 RLast= 7.53D-01 DXMaxT set to 2.26D+00 Eigenvalues --- 0.00120 0.00247 0.00258 0.00321 0.00427 Eigenvalues --- 0.00577 0.00896 0.01110 0.01605 0.01670 Eigenvalues --- 0.01721 0.01892 0.01976 0.02036 0.02256 Eigenvalues --- 0.02349 0.02397 0.02443 0.02529 0.03116 Eigenvalues --- 0.03167 0.03201 0.03409 0.03846 0.04057 Eigenvalues --- 0.04288 0.04514 0.04515 0.04664 0.04770 Eigenvalues --- 0.04841 0.04994 0.05089 0.05271 0.05368 Eigenvalues --- 0.05769 0.06696 0.07092 0.07825 0.08002 Eigenvalues --- 0.08333 0.09060 0.09123 0.09267 0.09490 Eigenvalues --- 0.09813 0.10389 0.10641 0.10649 0.11219 Eigenvalues --- 0.11963 0.12304 0.12666 0.12856 0.13111 Eigenvalues --- 0.13529 0.14173 0.15309 0.15887 0.15907 Eigenvalues --- 0.15930 0.15958 0.18010 0.21072 0.21730 Eigenvalues --- 0.21888 0.22182 0.22515 0.22658 0.23203 Eigenvalues --- 0.23879 0.24399 0.24957 0.26671 0.27075 Eigenvalues --- 0.27559 0.27826 0.28289 0.28480 0.29831 Eigenvalues --- 0.30175 0.31275 0.32691 0.36814 0.36938 Eigenvalues --- 0.37090 0.37203 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37480 Eigenvalues --- 0.37609 0.39676 0.41169 0.44128 0.45336 Eigenvalues --- 0.47212 0.48484 0.51190 0.607051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.61512975D-04. DIIS coeffs: 0.87888 0.12112 Iteration 1 RMS(Cart)= 0.12549131 RMS(Int)= 0.02506065 Iteration 2 RMS(Cart)= 0.03540178 RMS(Int)= 0.00151794 Iteration 3 RMS(Cart)= 0.00154380 RMS(Int)= 0.00103471 Iteration 4 RMS(Cart)= 0.00000614 RMS(Int)= 0.00103471 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12563 -0.00129 0.00031 -0.00878 -0.00847 2.11716 R2 2.12529 -0.00004 0.00002 -0.00329 -0.00327 2.12202 R3 2.89493 -0.00467 -0.00151 -0.00691 -0.00877 2.88617 R4 2.79145 -0.00380 -0.00140 -0.00279 -0.00626 2.78519 R5 2.12378 -0.00079 -0.00011 -0.00368 -0.00379 2.11999 R6 2.12458 -0.00007 0.00019 -0.00441 -0.00422 2.12036 R7 2.87413 -0.00111 0.00002 -0.00859 -0.00775 2.86638 R8 2.11654 0.00074 0.00011 -0.00204 -0.00194 2.11461 R9 2.12493 -0.00097 -0.00024 -0.00322 -0.00346 2.12146 R10 2.86162 -0.00306 -0.00121 0.00051 0.00130 2.86291 R11 2.11507 0.00318 0.00047 0.00207 0.00254 2.11761 R12 2.12430 -0.00145 0.00006 -0.00711 -0.00705 2.11725 R13 2.86160 -0.00133 -0.00182 0.01751 0.01658 2.87819 R14 2.11689 -0.00106 0.00056 -0.00986 -0.00929 2.10759 R15 2.12033 0.00032 -0.00035 0.00140 0.00104 2.12137 R16 2.88795 -0.00236 -0.00104 0.00128 0.00225 2.89020 R17 2.12002 -0.00048 0.00005 -0.00401 -0.00396 2.11606 R18 2.12127 -0.00107 0.00015 -0.00630 -0.00615 2.11512 R19 2.86531 -0.00341 -0.00113 -0.00340 -0.00451 2.86080 R20 2.12162 -0.00018 0.00048 -0.00761 -0.00712 2.11449 R21 2.13188 0.00039 -0.00018 -0.00036 -0.00054 2.13134 R22 2.84930 0.00197 0.00004 0.00868 0.01061 2.85991 R23 2.12945 0.00167 0.00054 -0.00289 -0.00235 2.12710 R24 2.13433 -0.00088 -0.00050 -0.00052 -0.00102 2.13331 R25 2.86649 0.00096 -0.00030 0.00818 0.00905 2.87554 R26 2.13483 -0.00060 -0.00014 -0.00250 -0.00264 2.13219 R27 2.13646 -0.00100 -0.00003 -0.00503 -0.00506 2.13141 R28 2.86232 0.00236 0.00031 0.00719 0.00690 2.86922 R29 2.14002 -0.00144 -0.00023 -0.00378 -0.00402 2.13601 R30 2.13329 0.00042 0.00062 -0.00757 -0.00696 2.12633 R31 2.77386 0.00174 -0.00011 0.00806 0.00590 2.77976 R32 2.64528 0.00086 0.00002 0.00125 0.00035 2.64564 R33 2.65801 0.00052 0.00036 -0.00323 -0.00296 2.65505 R34 2.64311 -0.00058 0.00016 -0.00225 -0.00362 2.63950 R35 2.03457 -0.00029 -0.00001 -0.00073 -0.00074 2.03383 R36 2.63107 -0.00007 -0.00028 0.00025 -0.00058 2.63049 R37 2.03355 0.00005 0.00009 -0.00097 -0.00088 2.03267 R38 2.65901 -0.00262 -0.00040 -0.00240 -0.00344 2.65557 R39 2.03285 0.00009 0.00007 -0.00061 -0.00054 2.03230 R40 2.65662 0.00078 0.00019 -0.00334 -0.00364 2.65298 R41 2.03351 -0.00019 -0.00001 -0.00079 -0.00080 2.03271 A1 1.86157 0.00056 0.00014 0.00501 0.00476 1.86632 A2 1.90544 -0.00096 -0.00125 0.00507 0.00529 1.91074 A3 1.92712 -0.00056 -0.00140 0.00152 -0.00001 1.92711 A4 1.87695 0.00050 0.00114 0.00072 0.00202 1.87898 A5 1.92330 -0.00055 0.00021 0.00567 0.00771 1.93101 A6 1.96587 0.00101 0.00115 -0.01683 -0.01857 1.94730 A7 1.90098 0.00056 0.00042 -0.00146 -0.00096 1.90002 A8 1.86326 0.00075 -0.00014 0.00024 -0.00090 1.86236 A9 2.05521 -0.00332 -0.00017 -0.01891 -0.01750 2.03771 A10 1.86785 -0.00031 -0.00032 0.00686 0.00671 1.87457 A11 1.88941 0.00152 -0.00020 0.01061 0.00893 1.89834 A12 1.87889 0.00099 0.00038 0.00476 0.00556 1.88445 A13 1.90858 0.00071 0.00105 -0.00148 0.00005 1.90863 A14 1.88981 0.00000 -0.00024 0.00300 0.00251 1.89232 A15 1.96939 -0.00071 -0.00090 0.00354 0.00225 1.97164 A16 1.86751 0.00011 -0.00007 0.00305 0.00292 1.87043 A17 1.92228 -0.00036 -0.00011 -0.00139 -0.00088 1.92139 A18 1.90321 0.00029 0.00031 -0.00667 -0.00676 1.89645 A19 1.87740 0.00047 -0.00106 0.02304 0.02280 1.90019 A20 1.91861 0.00072 -0.00124 0.00272 0.00042 1.91903 A21 2.04355 -0.00373 0.00124 -0.04581 -0.04393 1.99962 A22 1.85981 -0.00017 0.00110 -0.00375 -0.00276 1.85704 A23 1.83842 0.00212 0.00183 0.01227 0.01453 1.85295 A24 1.91552 0.00091 -0.00168 0.01536 0.01279 1.92831 A25 1.93373 -0.00032 -0.00065 -0.00088 -0.00333 1.93040 A26 1.91349 -0.00023 0.00096 -0.00701 -0.00761 1.90588 A27 1.91937 0.00103 -0.00085 0.01827 0.02315 1.94252 A28 1.86960 0.00027 0.00042 -0.00323 -0.00196 1.86764 A29 1.93126 -0.00112 -0.00141 -0.00321 -0.00721 1.92404 A30 1.89534 0.00035 0.00161 -0.00476 -0.00402 1.89132 A31 1.90272 0.00069 0.00004 0.00589 0.00392 1.90664 A32 1.92945 0.00035 -0.00117 0.01094 0.00955 1.93900 A33 1.93217 -0.00221 0.00059 -0.02308 -0.01892 1.91325 A34 1.87280 -0.00019 -0.00012 0.00423 0.00463 1.87743 A35 1.90947 0.00061 0.00035 0.00497 0.00424 1.91371 A36 1.91614 0.00083 0.00028 -0.00198 -0.00273 1.91341 A37 1.92906 -0.00140 -0.00064 -0.01501 -0.01602 1.91303 A38 1.87520 -0.00119 -0.00001 -0.00172 -0.00185 1.87335 A39 2.04544 0.00194 0.00130 -0.00585 -0.00377 2.04167 A40 1.84105 0.00084 0.00034 0.00148 0.00185 1.84290 A41 1.91325 -0.00028 -0.00212 0.02393 0.02240 1.93566 A42 1.84662 0.00007 0.00119 -0.00226 -0.00219 1.84442 A43 1.83474 0.00010 0.00043 -0.00566 -0.00690 1.82784 A44 1.86065 0.00058 0.00187 -0.00762 -0.00719 1.85346 A45 2.18641 -0.00048 -0.00249 0.01638 0.01901 2.20541 A46 1.84539 0.00013 -0.00011 0.00202 0.00251 1.84790 A47 1.85495 -0.00019 0.00101 -0.00722 -0.00758 1.84737 A48 1.85733 -0.00005 -0.00045 0.00056 -0.00156 1.85577 A49 1.84036 -0.00024 -0.00023 -0.00144 -0.00263 1.83772 A50 1.85613 0.00084 0.00048 0.00268 0.00308 1.85921 A51 2.21116 -0.00104 -0.00056 -0.00078 0.00037 2.21153 A52 1.83971 -0.00009 0.00004 -0.00260 -0.00235 1.83735 A53 1.85661 0.00039 0.00027 0.00224 0.00218 1.85879 A54 1.83132 0.00025 0.00008 -0.00063 -0.00126 1.83005 A55 1.86694 -0.00125 -0.00079 -0.00181 -0.00227 1.86466 A56 1.86786 0.00153 -0.00054 0.01356 0.01430 1.88216 A57 2.11276 -0.00117 0.00118 -0.01401 -0.01571 2.09705 A58 1.84086 0.00010 -0.00002 0.00222 0.00188 1.84273 A59 1.87298 0.00120 0.00079 -0.00237 -0.00032 1.87266 A60 1.88535 -0.00028 -0.00075 0.00418 0.00389 1.88924 A61 2.14665 -0.00066 0.00109 -0.00981 -0.01040 2.13625 A62 2.06147 0.00133 -0.00057 0.00454 0.00457 2.06604 A63 2.07505 -0.00066 -0.00056 0.00527 0.00585 2.08089 A64 2.09471 0.00031 0.00023 -0.00309 -0.00366 2.09105 A65 2.09221 -0.00008 0.00029 -0.00248 -0.00188 2.09033 A66 2.09210 -0.00026 -0.00055 0.00390 0.00356 2.09565 A67 2.10472 -0.00030 0.00019 -0.00298 -0.00339 2.10133 A68 2.09200 0.00007 -0.00018 0.00157 0.00170 2.09370 A69 2.08346 0.00026 -0.00001 0.00161 0.00185 2.08531 A70 2.10104 0.00049 0.00021 -0.00226 -0.00250 2.09854 A71 2.08286 0.00009 -0.00032 0.00580 0.00548 2.08834 A72 2.09438 -0.00051 -0.00001 -0.00074 -0.00069 2.09369 A73 2.09404 0.00021 0.00023 -0.00213 -0.00300 2.09104 A74 2.09104 -0.00030 -0.00058 0.00456 0.00441 2.09545 A75 2.09193 0.00012 0.00039 -0.00255 -0.00161 2.09033 A76 2.10608 -0.00169 -0.00104 0.00642 0.00336 2.10943 A77 2.08628 0.00173 0.00123 -0.00749 -0.00606 2.08023 A78 2.07333 0.00006 -0.00041 0.00708 0.00787 2.08120 D1 3.00123 0.00043 0.00891 -0.06834 -0.05958 2.94165 D2 0.98999 0.00013 0.00916 -0.07575 -0.06647 0.92352 D3 -1.12335 0.00045 0.00888 -0.06955 -0.06148 -1.18483 D4 0.98788 0.00000 0.00880 -0.07723 -0.06904 0.91884 D5 -1.02336 -0.00030 0.00904 -0.08465 -0.07593 -1.09929 D6 -3.13670 0.00002 0.00876 -0.07845 -0.07095 3.07554 D7 -1.13460 -0.00029 0.00700 -0.07426 -0.06845 -1.20304 D8 3.13735 -0.00059 0.00724 -0.08167 -0.07534 3.06201 D9 1.02402 -0.00027 0.00696 -0.07547 -0.07035 0.95366 D10 0.07184 -0.00029 -0.00181 0.13552 0.13316 0.20500 D11 3.01118 0.00033 -0.00315 0.17067 0.16613 -3.10587 D12 2.12387 -0.00028 -0.00237 0.14608 0.14378 2.26765 D13 -1.21997 0.00034 -0.00371 0.18123 0.17675 -1.04322 D14 -2.06337 0.00065 0.00002 0.13971 0.13928 -1.92408 D15 0.87598 0.00126 -0.00132 0.17486 0.17225 1.04823 D16 0.88303 -0.00065 0.01536 -0.29391 -0.27865 0.60438 D17 2.91207 -0.00013 0.01571 -0.28942 -0.27375 2.63832 D18 -1.26281 -0.00021 0.01537 -0.29349 -0.27910 -1.54191 D19 3.04745 -0.00108 0.01564 -0.30104 -0.28550 2.76195 D20 -1.20670 -0.00057 0.01599 -0.29654 -0.28059 -1.48729 D21 0.90161 -0.00065 0.01564 -0.30061 -0.28595 0.61566 D22 -1.22220 -0.00017 0.01536 -0.28516 -0.27004 -1.49224 D23 0.80684 0.00035 0.01571 -0.28066 -0.26514 0.54170 D24 2.91515 0.00026 0.01536 -0.28473 -0.27049 2.64465 D25 1.08063 -0.00002 0.00149 -0.04257 -0.04052 1.04011 D26 -0.93772 -0.00045 0.00141 -0.05233 -0.05029 -0.98801 D27 -3.13855 0.00070 0.00384 -0.03851 -0.03328 3.11136 D28 -1.05756 -0.00018 0.00085 -0.04213 -0.04151 -1.09907 D29 -3.07591 -0.00061 0.00077 -0.05188 -0.05128 -3.12719 D30 1.00645 0.00054 0.00321 -0.03806 -0.03427 0.97218 D31 -3.10190 -0.00028 0.00081 -0.04109 -0.04058 3.14070 D32 1.16293 -0.00071 0.00073 -0.05085 -0.05035 1.11258 D33 -1.03789 0.00044 0.00317 -0.03703 -0.03333 -1.07123 D34 1.48763 0.00024 -0.01861 0.27875 0.25859 1.74622 D35 -0.57225 0.00023 -0.01933 0.28761 0.26765 -0.30460 D36 -2.65500 -0.00068 -0.02138 0.28659 0.26312 -2.39188 D37 -2.71066 0.00016 -0.01783 0.28959 0.27139 -2.43927 D38 1.51265 0.00015 -0.01854 0.29844 0.28044 1.79309 D39 -0.57010 -0.00076 -0.02059 0.29742 0.27592 -0.29418 D40 -0.71472 0.00148 -0.01640 0.29872 0.28201 -0.43270 D41 -2.77460 0.00148 -0.01711 0.30758 0.29107 -2.48352 D42 1.42584 0.00056 -0.01917 0.30655 0.28654 1.71238 D43 -2.79110 0.00003 -0.00799 0.04995 0.04246 -2.74864 D44 -0.73645 0.00042 -0.00879 0.06508 0.05625 -0.68020 D45 1.39080 0.00021 -0.00882 0.05438 0.04644 1.43723 D46 -0.64909 -0.00042 -0.01030 0.05912 0.04917 -0.59991 D47 1.40556 -0.00003 -0.01109 0.07425 0.06296 1.46852 D48 -2.75038 -0.00024 -0.01112 0.06355 0.05315 -2.69723 D49 1.39828 -0.00052 -0.00965 0.05051 0.04035 1.43864 D50 -2.83025 -0.00013 -0.01044 0.06564 0.05414 -2.77611 D51 -0.70300 -0.00034 -0.01047 0.05493 0.04433 -0.65868 D52 -0.80053 -0.00017 -0.00197 -0.02410 -0.02723 -0.82776 D53 1.19980 -0.00056 -0.00190 -0.03107 -0.03421 1.16558 D54 -3.00924 -0.00013 0.00049 -0.03906 -0.04084 -3.05008 D55 -2.89779 -0.00003 -0.00262 -0.02012 -0.02297 -2.92076 D56 -0.89747 -0.00042 -0.00256 -0.02708 -0.02995 -0.92742 D57 1.17669 0.00001 -0.00016 -0.03508 -0.03658 1.14011 D58 1.33451 -0.00064 -0.00285 -0.02701 -0.02949 1.30502 D59 -2.94835 -0.00103 -0.00279 -0.03398 -0.03647 -2.98482 D60 -0.87420 -0.00060 -0.00039 -0.04197 -0.04310 -0.91730 D61 -3.07613 0.00015 -0.00238 0.16679 0.16497 -2.91116 D62 -1.12233 0.00057 -0.00153 0.16348 0.16194 -0.96039 D63 1.05766 0.00071 -0.00234 0.17021 0.16824 1.22590 D64 0.99062 0.00076 -0.00064 0.17085 0.17016 1.16078 D65 2.94442 0.00118 0.00021 0.16755 0.16713 3.11155 D66 -1.15877 0.00132 -0.00060 0.17428 0.17343 -0.98535 D67 -0.98676 -0.00012 -0.00065 0.15925 0.15865 -0.82811 D68 0.96704 0.00030 0.00020 0.15594 0.15562 1.12266 D69 -3.13615 0.00044 -0.00061 0.16267 0.16191 -2.97424 D70 2.41931 -0.00043 0.00741 -0.08793 -0.08078 2.33852 D71 -1.91591 -0.00029 0.00755 -0.09035 -0.08327 -1.99918 D72 0.24124 0.00013 0.00772 -0.08905 -0.08150 0.15974 D73 0.27870 0.00001 0.00773 -0.08534 -0.07800 0.20070 D74 2.22667 0.00016 0.00787 -0.08777 -0.08049 2.14618 D75 -1.89937 0.00057 0.00804 -0.08647 -0.07871 -1.97808 D76 -1.68248 -0.00002 0.00761 -0.08470 -0.07685 -1.75933 D77 0.26549 0.00012 0.00775 -0.08713 -0.07934 0.18615 D78 2.42264 0.00053 0.00792 -0.08583 -0.07757 2.34507 D79 2.62984 -0.00091 -0.00231 0.01360 0.01050 2.64034 D80 -1.68722 -0.00066 -0.00294 0.02152 0.01819 -1.66903 D81 0.48039 -0.00054 -0.00358 0.02917 0.02463 0.50502 D82 0.45849 -0.00008 -0.00178 0.01400 0.01177 0.47026 D83 2.42462 0.00016 -0.00241 0.02192 0.01946 2.44408 D84 -1.69096 0.00029 -0.00305 0.02957 0.02590 -1.66506 D85 -1.48586 -0.00024 -0.00197 0.01628 0.01406 -1.47180 D86 0.48027 0.00001 -0.00260 0.02420 0.02175 0.50202 D87 2.64787 0.00014 -0.00324 0.03185 0.02819 2.67606 D88 0.66256 -0.00227 -0.01101 -0.00685 -0.01871 0.64385 D89 -2.48523 -0.00184 -0.00675 -0.00638 -0.01336 -2.49859 D90 -1.48403 -0.00073 -0.01155 0.00853 -0.00354 -1.48758 D91 1.65136 -0.00030 -0.00729 0.00900 0.00180 1.65317 D92 2.82197 -0.00130 -0.01154 0.00512 -0.00743 2.81454 D93 -0.32582 -0.00087 -0.00729 0.00558 -0.00208 -0.32791 D94 -2.97705 0.00045 0.00423 0.01335 0.01914 -2.95791 D95 0.06640 0.00015 0.00378 -0.00609 -0.00161 0.06479 D96 0.17079 0.00001 -0.00006 0.01288 0.01375 0.18454 D97 -3.06895 -0.00028 -0.00051 -0.00655 -0.00700 -3.07595 D98 2.98998 0.00011 -0.00441 0.00747 0.00184 2.99182 D99 -0.06787 -0.00032 -0.00437 0.00462 -0.00044 -0.06832 D100 -0.15755 0.00052 -0.00036 0.00787 0.00696 -0.15060 D101 3.06779 0.00009 -0.00033 0.00501 0.00467 3.07245 D102 -0.01494 -0.00061 0.00068 -0.03106 -0.03068 -0.04562 D103 3.02047 0.00011 -0.00058 -0.00074 -0.00210 3.01837 D104 -3.05839 -0.00032 0.00108 -0.01127 -0.00956 -3.06795 D105 -0.02299 0.00040 -0.00018 0.01905 0.01903 -0.00396 D106 -0.01308 -0.00024 0.00016 -0.01028 -0.01049 -0.02357 D107 -3.03533 -0.00047 -0.00022 -0.00897 -0.00851 -3.04385 D108 3.04517 0.00018 0.00012 -0.00745 -0.00822 3.03696 D109 0.02292 -0.00005 -0.00026 -0.00614 -0.00624 0.01668 D110 2.78550 0.00154 -0.00202 0.06152 0.05825 2.84375 D111 -0.15532 0.00074 -0.00089 0.02829 0.02685 -0.12847 D112 -0.24920 0.00078 -0.00073 0.03060 0.02921 -0.22000 D113 3.09316 -0.00003 0.00040 -0.00263 -0.00219 3.09096 D114 -2.77433 -0.00068 0.00187 -0.04196 -0.03808 -2.81241 D115 0.16881 -0.00029 0.00047 -0.00750 -0.00614 0.16267 D116 0.24786 -0.00048 0.00219 -0.04278 -0.03963 0.20822 D117 -3.09218 -0.00009 0.00079 -0.00832 -0.00769 -3.09988 Item Value Threshold Converged? Maximum Force 0.004669 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.979309 0.001800 NO RMS Displacement 0.150065 0.001200 NO Predicted change in Energy=-1.900034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:40:49 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.366602 1.282889 1.594198 2 1 0 -0.263113 0.231688 1.220753 3 1 0 -1.414805 1.390354 1.982373 4 6 0 -0.202229 2.255935 0.428527 5 1 0 -0.512390 3.280313 0.764668 6 1 0 -0.923668 1.930996 -0.367042 7 6 0 1.176418 2.344455 -0.197768 8 1 0 1.660030 1.335634 -0.174032 9 1 0 1.058119 2.629912 -1.277036 10 6 0 2.068518 3.365189 0.478583 11 1 0 2.188302 3.084114 1.556717 12 1 0 1.575572 4.371250 0.466832 13 6 0 3.476510 3.454800 -0.095240 14 1 0 3.563692 4.325194 -0.787112 15 1 0 3.688327 2.532641 -0.699344 16 6 0 4.523594 3.554542 1.015082 17 1 0 5.455377 4.019127 0.602977 18 1 0 4.163138 4.205108 1.851507 19 6 0 4.835954 2.171281 1.545012 20 1 0 3.882137 1.620565 1.742440 21 1 0 5.348804 1.602190 0.717255 22 6 0 5.765212 2.086172 2.736489 23 1 0 6.050228 0.999096 2.800014 24 1 0 6.706354 2.635476 2.441654 25 6 0 5.447300 2.516305 4.161059 26 1 0 5.810113 1.671449 4.815018 27 1 0 6.127970 3.385151 4.393298 28 6 0 4.090433 2.929118 4.703106 29 1 0 4.083209 2.666148 5.802394 30 1 0 4.029267 4.051852 4.660520 31 6 0 2.860508 2.378185 4.113562 32 6 0 2.771513 1.055408 3.663704 33 6 0 1.739062 3.217308 4.002959 34 6 0 1.663200 0.649021 2.917091 35 1 0 3.604642 0.387703 3.799321 36 6 0 0.615253 2.801356 3.294662 37 1 0 1.773545 4.215453 4.402360 38 6 0 0.612930 1.547492 2.663202 39 1 0 1.649180 -0.331902 2.476431 40 1 0 -0.203859 3.480418 3.136592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120355 0.000000 3 H 1.122924 1.802489 0.000000 4 C 1.527293 2.174604 2.152675 0.000000 5 H 2.167736 3.092615 2.422623 1.121848 0.000000 6 H 2.139352 2.417658 2.460337 1.122047 1.808473 7 C 2.592099 2.923737 3.518204 1.516822 2.157357 8 H 2.690104 2.619657 3.756021 2.162878 3.063062 9 H 3.476821 3.706222 4.274998 2.153435 2.656705 10 C 3.392695 3.975695 4.277254 2.527695 2.598103 11 H 3.126235 3.776062 4.004046 2.770078 2.821271 12 H 3.818503 4.591855 4.486086 2.763441 2.374539 13 C 4.726616 5.109312 5.701173 3.904450 4.084264 14 H 5.511212 5.952541 6.408492 4.465621 4.484890 15 H 4.823345 4.959338 5.876936 4.060182 4.510917 16 C 5.423080 5.830628 6.394056 4.935973 5.049658 17 H 6.508836 6.886760 7.484155 5.928556 6.015500 18 H 5.396675 5.981439 6.249273 4.988043 4.888458 19 C 5.278091 5.465130 6.314517 5.161103 5.517578 20 H 4.264714 4.402754 5.307369 4.337293 4.798195 21 H 5.791101 5.798742 6.884171 5.596849 6.096880 22 C 6.288818 6.486700 7.252965 6.400457 6.687476 23 H 6.535307 6.552958 7.519864 6.804176 7.239789 24 H 7.250819 7.472769 8.228882 7.205918 7.438976 25 C 6.473913 6.817163 7.287176 6.776192 6.901963 26 H 6.976852 7.202481 7.765459 7.465333 7.679052 27 H 7.377935 7.800982 8.166103 7.554201 7.567848 28 C 5.678075 6.193245 6.330706 6.095256 6.067999 29 H 6.278784 6.768201 6.815304 6.885615 6.846562 30 H 6.032673 6.697028 6.625252 6.248251 6.033207 31 C 4.238054 4.767893 4.878123 4.793202 4.837910 32 C 3.765949 3.981895 4.523752 4.555302 4.913109 33 C 3.738706 4.545691 4.167422 4.179643 3.944558 34 C 2.504382 2.600464 3.301120 3.500707 4.036065 35 H 4.629763 4.651117 5.431525 5.417085 5.875906 36 C 2.482208 3.416990 2.798958 3.029932 2.811023 37 H 4.589764 5.490081 4.899296 4.851263 4.396907 38 C 1.473861 2.139966 2.144746 2.481964 2.805966 39 H 2.729334 2.356105 3.549404 3.783983 4.544296 40 H 2.689721 3.772029 2.677122 2.972033 2.400262 6 7 8 9 10 6 H 0.000000 7 C 2.147082 0.000000 8 H 2.658421 1.119001 0.000000 9 H 2.289990 1.122631 1.803904 0.000000 10 C 3.424203 1.514989 2.170683 2.154933 0.000000 11 H 3.835998 2.156205 2.516296 3.084440 1.120590 12 H 3.591154 2.170004 3.103677 2.518153 1.120399 13 C 4.664484 2.556129 2.792252 2.815261 1.523070 14 H 5.103434 3.157488 3.596841 3.064621 2.181545 15 H 4.662927 2.568400 2.413040 2.694658 2.168969 16 C 5.849686 3.760173 3.812813 4.256555 2.520135 17 H 6.781846 4.664248 4.712699 4.979984 3.451655 18 H 5.997427 4.072106 4.313031 4.680829 2.641555 19 C 6.073460 4.057027 3.706738 4.737755 3.197090 20 H 5.257570 3.407248 2.948188 4.255713 2.816072 21 H 6.373987 4.335554 3.804274 4.841837 3.731676 22 C 7.375438 5.452852 5.087923 6.209730 4.516587 23 H 7.715821 5.877985 5.313384 6.648537 5.180873 24 H 8.161023 6.134447 5.830677 6.762488 5.088777 25 C 7.838081 6.104862 5.876259 6.989327 5.069260 26 H 8.500877 6.859453 6.498199 7.785449 5.972684 27 H 8.631395 6.832188 6.709956 7.643720 5.639551 28 C 7.200267 5.731656 5.677370 6.711673 4.703710 29 H 7.979423 6.674943 6.584811 7.698753 5.735032 30 H 7.369258 5.887012 6.030259 6.790007 4.669543 31 C 5.881817 4.628700 4.572912 5.689509 3.848960 32 C 5.537863 4.372292 4.005264 5.461290 3.996783 33 C 5.276517 4.327187 4.581943 5.356031 3.542829 34 C 4.372742 3.579637 3.166463 4.677687 3.672625 35 H 6.343967 5.069701 4.524116 6.105873 4.717244 36 C 4.066187 3.566613 3.907907 4.596297 3.218724 37 H 5.936405 5.001837 5.408291 5.939808 4.025666 38 C 3.419149 3.022882 3.031699 4.110389 3.193010 39 H 4.452594 3.812838 3.131414 4.817698 4.223236 40 H 3.897985 3.783323 4.362845 4.668626 3.498855 11 12 13 14 15 11 H 0.000000 12 H 1.794437 0.000000 13 C 2.127405 2.183889 0.000000 14 H 2.987559 2.350982 1.115291 0.000000 15 H 2.764780 3.033840 1.122580 1.799023 0.000000 16 C 2.443003 3.107801 1.529428 2.182481 2.163611 17 H 3.529540 3.898129 2.172991 2.367382 2.651065 18 H 2.289870 2.939460 2.196416 2.708517 3.086978 19 C 2.800618 4.078287 2.487154 3.420057 2.546519 20 H 2.246230 3.809684 2.627931 3.716862 2.613763 21 H 3.590206 4.686970 2.756410 3.586711 2.372694 22 C 3.896413 5.284506 3.889728 4.719711 4.039521 23 H 4.561531 6.069408 4.586611 5.487555 4.491753 24 H 4.625710 5.765220 4.187961 4.812110 4.357170 25 C 4.210235 5.663781 4.783396 5.595039 5.168924 26 H 5.072442 6.642815 5.721598 6.593378 5.970915 27 H 4.863928 6.092113 5.213642 5.856265 5.710834 28 C 3.679931 5.133253 4.865940 5.689374 5.431883 29 H 4.668098 6.137087 5.980982 6.814977 6.515086 30 H 3.736210 4.869255 4.824859 5.474319 5.581432 31 C 2.736358 4.349944 4.387776 5.319955 4.886021 32 C 2.982478 4.758684 4.514837 5.579319 4.696695 33 C 2.490714 3.723239 4.457619 5.244184 5.136152 34 C 2.838315 4.457179 4.498292 5.554029 4.552775 35 H 3.782318 5.575953 4.958942 6.044905 4.984551 36 C 2.361120 3.373930 4.483884 5.260822 5.046590 37 H 3.090249 3.943583 4.868993 5.490655 5.703125 38 C 2.463191 3.704636 4.409865 5.322338 4.662112 39 H 3.578505 5.115032 4.928665 6.000385 4.738066 40 H 2.894045 3.329801 4.898011 5.504865 5.546332 16 17 18 19 20 16 C 0.000000 17 H 1.119772 0.000000 18 H 1.119272 1.806460 0.000000 19 C 1.513871 2.164636 2.164041 0.000000 20 H 2.163512 3.086512 2.602060 1.118942 0.000000 21 H 2.140409 2.421983 3.076933 1.127857 1.789541 22 C 2.580884 2.895546 2.799950 1.513401 2.179654 23 H 3.470864 3.781720 3.839178 2.103215 2.491045 24 H 2.764820 2.619192 3.046304 2.125522 3.081420 25 C 3.439235 3.862446 3.136106 2.708596 3.016920 26 H 4.431781 4.835155 4.232535 3.448444 3.627729 27 H 3.743668 3.901389 3.315659 3.354925 3.896739 28 C 3.765674 4.456708 3.124909 3.332218 3.243646 29 H 4.888919 5.545028 4.240789 4.351646 4.197249 30 H 3.712262 4.300990 2.816374 3.727423 3.801052 31 C 3.708133 4.663716 3.186124 3.246944 2.690712 32 C 4.041120 5.035355 3.891180 3.161636 2.290009 33 C 4.098140 5.100372 3.388309 4.089795 3.500330 34 C 4.499060 5.576141 4.475591 3.777068 2.692097 35 H 4.315707 5.179679 4.321860 3.127170 2.414065 36 C 4.586818 5.670532 4.079302 4.612221 3.804759 37 H 4.412848 5.294313 3.495299 4.660626 4.272562 38 C 4.694447 5.814017 4.508407 4.412866 3.397183 39 H 5.049975 6.076876 5.224459 4.158004 3.055645 40 H 5.182192 6.223855 4.609477 5.444877 4.700860 21 22 23 24 25 21 H 0.000000 22 C 2.117768 0.000000 23 H 2.278948 1.125613 0.000000 24 H 2.425732 1.128899 1.799073 0.000000 25 C 3.564421 1.521671 2.125533 2.134426 0.000000 26 H 4.124230 2.119976 2.137745 2.713938 1.128308 27 H 4.159248 2.136342 2.870166 2.169206 1.127891 28 C 4.385345 2.717172 3.344778 3.470365 1.518327 29 H 5.347184 3.544754 3.957589 4.263380 2.139434 30 H 4.826113 3.252583 4.106712 3.754502 2.148996 31 C 4.281202 3.227833 3.715052 4.201430 2.590913 32 C 3.952589 3.299156 3.391032 4.412822 3.088919 33 C 5.141469 4.369588 4.995368 5.239294 3.777226 34 C 4.396759 4.350232 4.402531 5.441089 4.399276 35 H 3.743824 2.946603 2.711698 4.064033 2.838519 36 C 5.521552 5.229256 5.747328 6.152776 4.917376 37 H 5.761218 4.821034 5.585919 5.538349 4.054850 38 C 5.120371 5.180883 5.466595 6.193756 5.152990 39 H 4.530191 4.780840 4.609283 5.863579 5.037457 40 H 6.341373 6.142785 6.736754 6.996279 5.823629 26 27 28 29 30 26 H 0.000000 27 H 1.793225 0.000000 28 C 2.133437 2.110806 0.000000 29 H 2.224081 2.585259 1.130327 0.000000 30 H 2.976845 2.218209 1.125206 1.796375 0.000000 31 C 3.113148 3.430531 1.470988 2.104774 2.113368 32 C 3.307283 4.150398 2.516087 2.981446 3.399156 33 C 4.429738 4.409427 2.470264 3.006122 2.524657 34 C 4.673797 5.440567 3.778909 4.272028 4.496341 35 H 2.746588 3.962914 2.740731 3.071260 3.787870 36 C 5.529444 5.651360 3.751922 4.281789 3.883916 37 H 4.789168 4.432888 2.667035 3.113677 2.276333 38 C 5.626401 6.065136 4.261821 4.811315 4.683210 39 H 5.176463 6.127840 4.642418 5.096551 5.445398 40 H 6.500565 6.456039 4.604220 5.113559 4.535223 31 32 33 34 35 31 C 0.000000 32 C 1.400011 0.000000 33 C 1.404992 2.419682 0.000000 34 C 2.419731 1.396761 2.789438 0.000000 35 H 2.148138 1.076255 3.395368 2.148445 0.000000 36 C 2.427106 2.798926 1.391994 2.423489 3.875158 37 H 2.154170 3.395208 1.075642 3.864925 4.285819 38 C 2.800928 2.429533 2.418968 1.405268 3.403853 39 H 3.389998 2.143334 3.864617 1.075448 2.468137 40 H 3.399961 3.874450 2.143539 3.398662 4.950634 36 37 38 39 40 36 C 0.000000 37 H 2.137360 0.000000 38 C 1.403895 3.389648 0.000000 39 H 3.399384 4.939951 2.154257 0.000000 40 H 1.075666 2.460198 2.151150 4.289913 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): 0.7558235 0.4647552 0.3475103 Leave Link 202 at Tue Nov 10 14:40:49 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:49 2009, MaxMem= 104857600 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= 560.068749100 ECS= 6.584123408 EG= 0.709523340 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.362395848 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 654.8022473565 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 Tue Nov 10 14:40:49 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:49 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:40:49 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:50 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.998772298606809E-01 DIIS: error= 3.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.998772298606809E-01 IErMin= 1 ErrMin= 3.19D-02 ErrMax= 3.19D-02 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02 IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-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=3.56D-03 MaxDP=7.66D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.227201871109628E-02 Delta-E= -0.097605211150 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.227201871109628E-02 IErMin= 2 ErrMin= 1.43D-02 ErrMax= 1.43D-02 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 2.47D-02 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: -0.655D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 RMSDP=2.48D-03 MaxDP=5.50D-02 DE=-9.76D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.211161141667162E-01 Delta-E= -0.023388132878 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.211161141667162E-01 IErMin= 3 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.193D+00-0.642D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.628D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.88D-04 MaxDP=1.05D-02 DE=-2.34D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.218146641676640E-01 Delta-E= -0.000698550001 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.218146641676640E-01 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.688D-01 0.235D+00-0.610D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.687D-01 0.235D+00-0.609D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=7.50D-04 DE=-6.99D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.218259448427034E-01 Delta-E= -0.000011280675 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.218259448427034E-01 IErMin= 5 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.380D-01 0.110D+00-0.431D+00 0.135D+01 Coeff: 0.110D-01-0.380D-01 0.110D+00-0.431D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.42D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.218265279353318E-01 Delta-E= -0.000000583093 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.218265279353318E-01 IErMin= 6 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 5.46D-09 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.683D-02-0.216D-01 0.113D+00-0.549D+00 0.145D+01 Coeff: -0.196D-02 0.683D-02-0.216D-01 0.113D+00-0.549D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=5.98D-05 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.218265711198455E-01 Delta-E= -0.000000043185 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.218265711198455E-01 IErMin= 7 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 5.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.121D-02 0.435D-02-0.299D-01 0.177D+00-0.631D+00 Coeff-Com: 0.148D+01 Coeff: 0.345D-03-0.121D-02 0.435D-02-0.299D-01 0.177D+00-0.631D+00 Coeff: 0.148D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.94D-05 DE=-4.32D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.218265772783752E-01 Delta-E= -0.000000006159 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.218265772783752E-01 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-04-0.269D-03 0.586D-03 0.291D-03-0.148D-01 0.124D+00 Coeff-Com: -0.892D+00 0.178D+01 Coeff: 0.783D-04-0.269D-03 0.586D-03 0.291D-03-0.148D-01 0.124D+00 Coeff: -0.892D+00 0.178D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.25D-05 DE=-6.16D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.218265794927675E-01 Delta-E= -0.000000002214 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.218265794927675E-01 IErMin= 9 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.111D-03-0.351D-03 0.191D-02-0.863D-02 0.289D-01 Coeff-Com: -0.132D-01-0.465D+00 0.146D+01 Coeff: -0.326D-04 0.111D-03-0.351D-03 0.191D-02-0.863D-02 0.289D-01 Coeff: -0.132D-01-0.465D+00 0.146D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.05D-05 DE=-2.21D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.218265798424682E-01 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.218265798424682E-01 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-05 0.317D-04-0.888D-04 0.348D-03-0.147D-02 0.350D-02 Coeff-Com: 0.219D-01-0.318D-01-0.241D+00 0.125D+01 Coeff: -0.931D-05 0.317D-04-0.888D-04 0.348D-03-0.147D-02 0.350D-02 Coeff: 0.219D-01-0.318D-01-0.241D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.27D-06 DE=-3.50D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.218265798637276E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.218265798637276E-01 IErMin=11 ErrMin= 2.72D-08 ErrMax= 2.72D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-06-0.741D-06 0.140D-05 0.741D-05-0.123D-03 0.262D-03 Coeff-Com: -0.390D-02 0.984D-02 0.839D-02-0.254D+00 0.124D+01 Coeff: 0.246D-06-0.741D-06 0.140D-05 0.741D-05-0.123D-03 0.262D-03 Coeff: -0.390D-02 0.984D-02 0.839D-02-0.254D+00 0.124D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.85D-07 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.218265798644097E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.218265798644097E-01 IErMin=12 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-07-0.112D-06 0.421D-06-0.298D-05 0.263D-04-0.110D-03 Coeff-Com: 0.147D-02-0.329D-02-0.122D-02 0.586D-01-0.396D+00 0.134D+01 Coeff: 0.268D-07-0.112D-06 0.421D-06-0.298D-05 0.263D-04-0.110D-03 Coeff: 0.147D-02-0.329D-02-0.122D-02 0.586D-01-0.396D+00 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=9.91D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.34D-09 MaxDP=9.91D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.218265798644E-01 A.U. after 13 cycles Convg = 0.5338D-08 -V/T = 0.9998 KE=-1.436843304421D+02 PE=-1.106510501057D+03 EE= 5.953707575631D+02 Leave Link 502 at Tue Nov 10 14:40:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:40:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:40:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:40:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.20913162D-02 3.02793292D-02-6.21390825D-02 Cartesian Forces: Max 0.019246430 RMS 0.005347544 Leave Link 716 at Tue Nov 10 14:40:50 2009, MaxMem= 104857600 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 Tue Nov 10 14:40:51 2009, MaxMem= 104857600 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 203.2513707733 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 Tue Nov 10 14:40:51 2009, MaxMem= 104857600 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 5.976D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:40:51 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:40:51 2009, MaxMem= 104857600 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= -231.080442750924 Leave Link 401 at Tue Nov 10 14:40:52 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:40:53 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.002502 CU -0.001235 UV -0.002385 TOTAL -230.766700 ITN= 1 MaxIt= 64 E= -230.7605785044 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7683979052 DE=-7.82D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7696223515 DE=-1.22D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7698970780 DE=-2.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7699676069 DE=-7.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7699841130 DE=-1.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7699890458 DE=-4.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7699907081 DE=-1.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7699913339 DE=-6.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7699915975 DE=-2.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7699917212 DE=-1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7699917846 DE=-6.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7699918192 DE=-3.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7699918390 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7699918505 DE=-1.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7699918574 DE=-6.86D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7699918615 ( 1) 0.9374326 ( 3)-0.1556985 ( 31)-0.1488426 ( 17) 0.1388463 ( 13)-0.1168422 ( 36)-0.1126116 ( 64)-0.1122490 ( 60)-0.0421853 ( 29)-0.0413995 ( 101)-0.0395705 ( 67) 0.0340648 ( 69)-0.0339902 ( 42) 0.0337237 ( 40)-0.0330357 ( 11)-0.0327507 ( 14)-0.0324384 ( 78) 0.0317253 ( 105) 0.0267914 ( 142) 0.0261570 ( 135) 0.0145836 ( 171) 0.0144022 ( 57) 0.0136437 ( 53)-0.0133886 ( 160) 0.0125848 ( 50) 0.0112152 ( 51)-0.0109790 ( 91)-0.0109583 ( 84) 0.0107500 ( 145)-0.0105131 ( 116)-0.0102286 ( 163)-0.0099469 ( 98) 0.0094309 ( 133) 0.0089160 ( 110) 0.0076686 ( 131)-0.0075825 ( 146) 0.0071658 ( 55) 0.0071045 ( 122) 0.0070452 ( 46)-0.0069380 ( 126)-0.0063016 ( 93) 0.0062655 ( 121) 0.0058319 ( 82)-0.0058168 ( 175)-0.0049702 ( 128)-0.0042014 ( 119) 0.0038767 ( 71) 0.0018883 ( 70)-0.0018336 ( 158) 0.0017973 ( 162) 0.0017796 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195817D+01 2 -0.989828D-06 0.189742D+01 3 0.308356D-07 0.126952D-06 0.189313D+01 4 -0.343652D-06 -0.261653D-05 0.365522D-06 0.108191D+00 5 0.486091D-07 0.554417D-06 -0.967493D-06 0.130405D-06 0.103830D+00 6 -0.110992D-06 0.103085D-06 -0.394883D-06 0.770243D-07 -0.125236D-05 6 6 0.392552D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:41:38 2009, MaxMem= 104857600 cpu: 44.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:41:38 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433837 TIMES. Leave Link 702 at Tue Nov 10 14:41:42 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876129 KCalc= 0 KAssym= 607155 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:41:53 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.80027299D-02 5.07963481D-02-9.64033159D-02 Cartesian Forces: Max 0.018843552 RMS 0.003215316 Leave Link 716 at Tue Nov 10 14:41:53 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:54 2009, MaxMem= 104857600 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= 85.953322324 ECS= 2.332212887 EG= 0.203166972 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.488702183 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 119.7731240179 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 Tue Nov 10 14:41:54 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:41:54 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.561458865254423E-01 DIIS: error= 8.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.561458865254423E-01 IErMin= 1 ErrMin= 8.63D-03 ErrMax= 8.63D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.63D-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=3.44D-03 MaxDP=1.87D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.462991362713012E-01 Delta-E= -0.009846750254 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.462991362713012E-01 IErMin= 2 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 4.65D-04 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: -0.742D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.713D+00 0.171D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=1.53D-02 DE=-9.85D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.433307860211301E-01 Delta-E= -0.002968350250 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.433307860211301E-01 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 4.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.274D+00-0.756D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.753D+00 0.148D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=2.32D-03 DE=-2.97D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.432528878855436E-01 Delta-E= -0.000077898136 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.432528878855436E-01 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.310D+00-0.676D+00 0.148D+01 Coeff: -0.111D+00 0.310D+00-0.676D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=2.73D-04 DE=-7.79D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.432514817558740E-01 Delta-E= -0.000001406130 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.432514817558740E-01 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.677D-01 0.150D+00-0.441D+00 0.133D+01 Coeff: 0.241D-01-0.677D-01 0.150D+00-0.441D+00 0.133D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.43D-05 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.432514154004338E-01 Delta-E= -0.000000066355 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.432514154004338E-01 IErMin= 6 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 9.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.178D-01-0.398D-01 0.136D+00-0.595D+00 0.149D+01 Coeff: -0.633D-02 0.178D-01-0.398D-01 0.136D+00-0.595D+00 0.149D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=3.79D-05 DE=-6.64D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.432514030454172E-01 Delta-E= -0.000000012355 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.432514030454172E-01 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.207D-02 0.488D-02-0.289D-01 0.221D+00-0.115D+01 Coeff-Com: 0.196D+01 Coeff: 0.742D-03-0.207D-02 0.488D-02-0.289D-01 0.221D+00-0.115D+01 Coeff: 0.196D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=3.47D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.432513985514049E-01 Delta-E= -0.000000004494 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.432513985514049E-01 IErMin= 8 ErrMin= 8.05D-07 ErrMax= 8.05D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.170D-02 0.371D-02-0.675D-02-0.134D-01 0.329D+00 Coeff-Com: -0.988D+00 0.168D+01 Coeff: 0.600D-03-0.170D-02 0.371D-02-0.675D-02-0.134D-01 0.329D+00 Coeff: -0.988D+00 0.168D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.35D-05 DE=-4.49D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.432513980806419E-01 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.432513980806419E-01 IErMin= 9 ErrMin= 9.88D-08 ErrMax= 9.88D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.486D-03-0.105D-02 0.194D-02 0.128D-02-0.731D-01 Coeff-Com: 0.258D+00-0.610D+00 0.142D+01 Coeff: -0.172D-03 0.486D-03-0.105D-02 0.194D-02 0.128D-02-0.731D-01 Coeff: 0.258D+00-0.610D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.75D-06 DE=-4.71D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.432513980682643E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.432513980682643E-01 IErMin=10 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 7.20D-14 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-04-0.158D-03 0.342D-03-0.643D-03-0.992D-04 0.202D-01 Coeff-Com: -0.745D-01 0.187D+00-0.537D+00 0.141D+01 Coeff: 0.560D-04-0.158D-03 0.342D-03-0.643D-03-0.992D-04 0.202D-01 Coeff: -0.745D-01 0.187D+00-0.537D+00 0.141D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=1.71D-07 DE=-1.24D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.432513980678237E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.72D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.432513980678237E-01 IErMin=11 ErrMin= 5.72D-09 ErrMax= 5.72D-09 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 7.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-04 0.521D-04-0.113D-03 0.214D-03-0.487D-04-0.571D-02 Coeff-Com: 0.224D-01-0.600D-01 0.185D+00-0.612D+00 0.147D+01 Coeff: -0.185D-04 0.521D-04-0.113D-03 0.214D-03-0.487D-04-0.571D-02 Coeff: 0.224D-01-0.600D-01 0.185D+00-0.612D+00 0.147D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=4.85D-08 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.13D-09 MaxDP=4.85D-08 DE=-4.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.432513980678E-01 A.U. after 12 cycles Convg = 0.9129D-08 -V/T = 1.0009 KE=-4.958764516408D+01 PE=-1.690528276152D+02 EE= 9.891060015944D+01 Leave Link 502 at Tue Nov 10 14:41:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:41:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:41:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.38571683D-02 5.43735125D-02-1.13733149D-01 Cartesian Forces: Max 0.033167166 RMS 0.007533849 Leave Link 716 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 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: 0.043251398068 ONIOM: gridpoint 2 method: high system: model energy: -230.769991861502 ONIOM: gridpoint 3 method: low system: real energy: -0.021826579864 ONIOM: extrapolated energy = -230.835069839434 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.62368778D-02 2.67021648D-02-4.48092498D-02 ONIOM: Dipole moment (Debye): X= 0.2192 Y= 0.0679 Z= -0.1139 Tot= 0.2562 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.62368778D-02 2.67021648D-02-4.48092498D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002230114 0.000855155 0.000584535 2 1 0.000657418 -0.001347694 -0.000985239 3 1 -0.000521338 -0.000062535 0.001265706 4 6 -0.002344421 0.000185007 -0.000372127 5 1 -0.000552408 0.000189348 0.000700636 6 1 -0.001321864 0.000248563 -0.000908300 7 6 0.001459048 0.000507517 -0.000537382 8 1 0.001602806 -0.001065778 0.000612347 9 1 0.000226849 -0.000069347 -0.000466183 10 6 0.005858724 0.001007789 0.000534184 11 1 -0.003198012 -0.001034048 0.002950757 12 1 0.000461969 0.000265261 -0.002534918 13 6 -0.002813396 -0.004207295 0.004022311 14 1 -0.000150514 0.002668486 0.000073215 15 1 0.000194273 0.000544304 -0.001436651 16 6 -0.002047992 -0.001943021 -0.001918562 17 1 0.000573423 0.000459900 0.000055970 18 1 -0.001009933 0.001108013 -0.000709647 19 6 0.001552199 0.000118182 0.002699572 20 1 -0.001806680 0.000838492 0.001798077 21 1 -0.000001459 -0.000290594 -0.000727925 22 6 0.001220631 0.002557487 -0.002319391 23 1 0.000608939 -0.002278810 0.000302358 24 1 -0.000684498 0.000181273 0.000742477 25 6 -0.000246650 -0.000805466 -0.000459179 26 1 -0.000684583 -0.000397860 -0.000041227 27 1 0.000189892 0.000290046 -0.000172933 28 6 -0.001568976 -0.002138380 -0.001104962 29 1 0.000639760 0.000206324 -0.000211295 30 1 0.000357636 0.001719599 -0.001260486 31 6 0.002170655 0.000597485 0.003563448 32 6 -0.000243705 0.000392983 -0.001781803 33 6 -0.000659042 0.000363295 -0.000255495 34 6 -0.001961208 0.001739420 -0.000760316 35 1 -0.000112415 -0.000295057 0.000106206 36 6 0.001179627 -0.000095991 0.000027441 37 1 0.000113565 0.000154867 0.000537436 38 6 0.000553540 -0.001220140 -0.001588747 39 1 0.000069073 -0.000185404 -0.000254021 40 1 0.000008953 0.000238624 0.000230111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858724 RMS 0.001426855 Leave Link 716 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004483545 RMS 0.001048401 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10484D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.09D-03 DEPred=-1.90D-03 R= 1.63D+00 SS= 1.41D+00 RLast= 1.39D+00 DXNew= 3.7995D+00 4.1724D+00 Trust test= 1.63D+00 RLast= 1.39D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00247 0.00257 0.00322 0.00436 Eigenvalues --- 0.00638 0.00984 0.01033 0.01614 0.01653 Eigenvalues --- 0.01721 0.01886 0.01950 0.02026 0.02255 Eigenvalues --- 0.02349 0.02399 0.02443 0.02532 0.03132 Eigenvalues --- 0.03191 0.03386 0.03591 0.03749 0.04165 Eigenvalues --- 0.04337 0.04509 0.04534 0.04672 0.04766 Eigenvalues --- 0.04829 0.05026 0.05097 0.05231 0.05427 Eigenvalues --- 0.06078 0.06842 0.07011 0.07851 0.08039 Eigenvalues --- 0.08346 0.08827 0.08910 0.09083 0.09190 Eigenvalues --- 0.09664 0.10525 0.10553 0.10656 0.11133 Eigenvalues --- 0.12020 0.12217 0.12577 0.12752 0.13224 Eigenvalues --- 0.13651 0.14158 0.14939 0.15882 0.15898 Eigenvalues --- 0.15955 0.15966 0.17618 0.20614 0.21724 Eigenvalues --- 0.21876 0.22097 0.22621 0.22931 0.23419 Eigenvalues --- 0.23838 0.24427 0.24908 0.26679 0.27100 Eigenvalues --- 0.27322 0.27883 0.28243 0.28526 0.29878 Eigenvalues --- 0.30234 0.32555 0.35342 0.36712 0.37057 Eigenvalues --- 0.37129 0.37207 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37303 0.37514 Eigenvalues --- 0.38847 0.39700 0.41158 0.44198 0.44842 Eigenvalues --- 0.47039 0.48132 0.51175 0.604661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.49000650D-03 EMin= 5.00766240D-04 Quartic linear search produced a step of 0.35784. Iteration 1 RMS(Cart)= 0.07876827 RMS(Int)= 0.00482879 Iteration 2 RMS(Cart)= 0.00596416 RMS(Int)= 0.00065423 Iteration 3 RMS(Cart)= 0.00002372 RMS(Int)= 0.00065396 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11716 0.00165 -0.00303 0.00417 0.00114 2.11830 R2 2.12202 0.00092 -0.00117 0.00272 0.00154 2.12356 R3 2.88617 -0.00062 -0.00314 0.00171 -0.00164 2.88453 R4 2.78519 -0.00039 -0.00224 0.00240 -0.00113 2.78406 R5 2.11999 0.00054 -0.00136 0.00114 -0.00022 2.11977 R6 2.12036 0.00142 -0.00151 0.00385 0.00234 2.12271 R7 2.86638 0.00121 -0.00277 0.01255 0.01040 2.87678 R8 2.11461 0.00167 -0.00069 0.00539 0.00469 2.11930 R9 2.12146 0.00041 -0.00124 0.00080 -0.00044 2.12102 R10 2.86291 -0.00078 0.00046 0.00161 0.00323 2.86614 R11 2.11761 0.00276 0.00091 0.00809 0.00900 2.12661 R12 2.11725 0.00006 -0.00252 -0.00008 -0.00260 2.11465 R13 2.87819 -0.00443 0.00593 -0.01325 -0.00666 2.87152 R14 2.10759 0.00203 -0.00332 0.00486 0.00153 2.10913 R15 2.12137 0.00036 0.00037 0.00123 0.00161 2.12298 R16 2.89020 -0.00318 0.00080 -0.00998 -0.00793 2.88228 R17 2.11606 0.00065 -0.00142 0.00151 0.00010 2.11616 R18 2.11512 0.00044 -0.00220 0.00041 -0.00179 2.11333 R19 2.86080 -0.00050 -0.00161 -0.00113 -0.00270 2.85811 R20 2.11449 0.00144 -0.00255 0.00195 -0.00059 2.11390 R21 2.13134 0.00068 -0.00019 0.00206 0.00187 2.13321 R22 2.85991 -0.00248 0.00380 -0.00299 0.00198 2.86190 R23 2.12710 0.00237 -0.00084 0.00714 0.00630 2.13340 R24 2.13331 -0.00068 -0.00036 -0.00259 -0.00295 2.13036 R25 2.87554 -0.00239 0.00324 -0.00289 0.00101 2.87655 R26 2.13219 0.00005 -0.00094 -0.00052 -0.00147 2.13073 R27 2.13141 0.00030 -0.00181 -0.00022 -0.00203 2.12938 R28 2.86922 -0.00087 0.00247 0.00040 0.00243 2.87165 R29 2.13601 -0.00026 -0.00144 -0.00218 -0.00361 2.13240 R30 2.12633 0.00174 -0.00249 0.00499 0.00250 2.12883 R31 2.77976 -0.00136 0.00211 -0.00295 -0.00212 2.77764 R32 2.64564 0.00058 0.00013 0.00237 0.00198 2.64762 R33 2.65505 0.00063 -0.00106 0.00148 0.00031 2.65536 R34 2.63950 0.00039 -0.00129 0.00011 -0.00213 2.63737 R35 2.03383 0.00011 -0.00027 0.00028 0.00001 2.03384 R36 2.63049 0.00076 -0.00021 0.00102 0.00045 2.63093 R37 2.03267 0.00035 -0.00031 0.00091 0.00060 2.03327 R38 2.65557 -0.00235 -0.00123 -0.00660 -0.00827 2.64730 R39 2.03230 0.00027 -0.00019 0.00074 0.00055 2.03285 R40 2.65298 0.00110 -0.00130 0.00334 0.00177 2.65475 R41 2.03271 0.00011 -0.00029 0.00018 -0.00011 2.03260 A1 1.86632 0.00032 0.00170 0.00335 0.00491 1.87124 A2 1.91074 -0.00022 0.00189 -0.01028 -0.00788 1.90286 A3 1.92711 -0.00049 0.00000 -0.00628 -0.00641 1.92070 A4 1.87898 0.00012 0.00072 0.01031 0.01118 1.89016 A5 1.93101 -0.00052 0.00276 -0.00594 -0.00244 1.92857 A6 1.94730 0.00078 -0.00665 0.00888 0.00104 1.94834 A7 1.90002 0.00085 -0.00034 -0.00300 -0.00328 1.89674 A8 1.86236 0.00142 -0.00032 0.00840 0.00752 1.86988 A9 2.03771 -0.00448 -0.00626 -0.02014 -0.02542 2.01230 A10 1.87457 -0.00085 0.00240 -0.00091 0.00153 1.87609 A11 1.89834 0.00142 0.00319 0.00652 0.00877 1.90711 A12 1.88445 0.00183 0.00199 0.01047 0.01259 1.89704 A13 1.90863 0.00098 0.00002 0.00129 0.00136 1.90998 A14 1.89232 0.00094 0.00090 0.00773 0.00827 1.90059 A15 1.97164 -0.00204 0.00080 -0.00222 -0.00102 1.97062 A16 1.87043 -0.00023 0.00105 0.00166 0.00274 1.87318 A17 1.92139 -0.00015 -0.00032 -0.01174 -0.01182 1.90957 A18 1.89645 0.00061 -0.00242 0.00382 0.00090 1.89735 A19 1.90019 -0.00140 0.00816 -0.00569 0.00346 1.90365 A20 1.91903 0.00125 0.00015 -0.00834 -0.00971 1.90932 A21 1.99962 -0.00290 -0.01572 -0.01274 -0.02872 1.97090 A22 1.85704 -0.00011 -0.00099 0.01243 0.01152 1.86856 A23 1.85295 0.00401 0.00520 0.03929 0.04496 1.89791 A24 1.92831 -0.00061 0.00458 -0.02109 -0.01763 1.91068 A25 1.93040 -0.00162 -0.00119 -0.01617 -0.01840 1.91200 A26 1.90588 -0.00055 -0.00272 0.01015 0.00594 1.91182 A27 1.94252 0.00367 0.00828 0.01190 0.02412 1.96664 A28 1.86764 0.00062 -0.00070 0.00190 0.00186 1.86950 A29 1.92404 -0.00153 -0.00258 -0.01462 -0.01894 1.90510 A30 1.89132 -0.00068 -0.00144 0.00720 0.00489 1.89622 A31 1.90664 -0.00059 0.00140 -0.00176 -0.00187 1.90478 A32 1.93900 -0.00038 0.00342 -0.00976 -0.00652 1.93248 A33 1.91325 0.00026 -0.00677 -0.00089 -0.00482 1.90842 A34 1.87743 -0.00005 0.00166 0.00077 0.00283 1.88026 A35 1.91371 -0.00005 0.00152 0.00078 0.00153 1.91524 A36 1.91341 0.00080 -0.00098 0.01092 0.00898 1.92240 A37 1.91303 -0.00100 -0.00573 -0.01562 -0.02147 1.89156 A38 1.87335 -0.00051 -0.00066 -0.00252 -0.00297 1.87038 A39 2.04167 0.00163 -0.00135 0.00918 0.00758 2.04925 A40 1.84290 0.00078 0.00066 0.00941 0.00995 1.85285 A41 1.93566 -0.00027 0.00802 -0.00341 0.00530 1.94095 A42 1.84442 -0.00067 -0.00079 0.00434 0.00297 1.84739 A43 1.82784 0.00067 -0.00247 0.00407 0.00056 1.82840 A44 1.85346 0.00148 -0.00257 0.01004 0.00661 1.86008 A45 2.20541 -0.00270 0.00680 -0.01959 -0.00980 2.19561 A46 1.84790 -0.00017 0.00090 0.00686 0.00809 1.85599 A47 1.84737 0.00055 -0.00271 0.00192 -0.00151 1.84586 A48 1.85577 0.00044 -0.00056 0.00072 -0.00090 1.85487 A49 1.83772 0.00003 -0.00094 0.00561 0.00423 1.84196 A50 1.85921 0.00039 0.00110 -0.00068 0.00025 1.85947 A51 2.21153 -0.00070 0.00013 -0.01037 -0.00929 2.20223 A52 1.83735 0.00017 -0.00084 0.00682 0.00608 1.84344 A53 1.85879 0.00008 0.00078 0.00109 0.00171 1.86049 A54 1.83005 0.00016 -0.00045 0.00056 -0.00032 1.82974 A55 1.86466 -0.00143 -0.00081 -0.00356 -0.00402 1.86064 A56 1.88216 0.00024 0.00512 -0.00690 -0.00125 1.88091 A57 2.09705 0.00029 -0.00562 -0.00108 -0.00829 2.08876 A58 1.84273 0.00042 0.00067 0.00745 0.00793 1.85067 A59 1.87266 0.00097 -0.00011 0.00651 0.00697 1.87963 A60 1.88924 -0.00046 0.00139 -0.00099 0.00073 1.88998 A61 2.13625 0.00063 -0.00372 0.00359 -0.00152 2.13473 A62 2.06604 0.00063 0.00164 0.00098 0.00263 2.06867 A63 2.08089 -0.00126 0.00209 -0.00454 -0.00190 2.07900 A64 2.09105 0.00066 -0.00131 0.00342 0.00176 2.09281 A65 2.09033 -0.00011 -0.00067 -0.00009 -0.00064 2.08969 A66 2.09565 -0.00054 0.00127 -0.00341 -0.00206 2.09359 A67 2.10133 0.00002 -0.00121 -0.00053 -0.00207 2.09926 A68 2.09370 -0.00025 0.00061 -0.00128 -0.00050 2.09320 A69 2.08531 0.00027 0.00066 0.00191 0.00271 2.08801 A70 2.09854 0.00092 -0.00089 0.00224 0.00112 2.09966 A71 2.08834 -0.00041 0.00196 -0.00085 0.00111 2.08945 A72 2.09369 -0.00047 -0.00025 -0.00133 -0.00155 2.09215 A73 2.09104 0.00064 -0.00107 0.00375 0.00214 2.09318 A74 2.09545 -0.00057 0.00158 -0.00393 -0.00215 2.09330 A75 2.09033 -0.00003 -0.00058 0.00116 0.00084 2.09117 A76 2.10943 -0.00127 0.00120 -0.00606 -0.00633 2.10310 A77 2.08023 0.00223 -0.00217 0.01342 0.01139 2.09162 A78 2.08120 -0.00090 0.00282 -0.00390 -0.00050 2.08071 D1 2.94165 0.00015 -0.02132 -0.00941 -0.03090 2.91075 D2 0.92352 -0.00003 -0.02379 -0.01124 -0.03498 0.88854 D3 -1.18483 -0.00057 -0.02200 -0.01813 -0.04038 -1.22521 D4 0.91884 -0.00017 -0.02470 -0.01363 -0.03866 0.88018 D5 -1.09929 -0.00035 -0.02717 -0.01546 -0.04274 -1.14203 D6 3.07554 -0.00090 -0.02539 -0.02235 -0.04814 3.02741 D7 -1.20304 -0.00009 -0.02449 -0.01855 -0.04372 -1.24677 D8 3.06201 -0.00027 -0.02696 -0.02038 -0.04780 3.01421 D9 0.95366 -0.00082 -0.02517 -0.02727 -0.05320 0.90046 D10 0.20500 -0.00077 0.04765 -0.02015 0.02730 0.23229 D11 -3.10587 -0.00042 0.05945 0.00309 0.06203 -3.04384 D12 2.26765 -0.00101 0.05145 -0.02365 0.02786 2.29551 D13 -1.04322 -0.00065 0.06325 -0.00040 0.06259 -0.98063 D14 -1.92408 -0.00069 0.04984 -0.00875 0.04104 -1.88305 D15 1.04823 -0.00033 0.06164 0.01450 0.07577 1.12400 D16 0.60438 -0.00027 -0.09971 -0.02023 -0.12013 0.48425 D17 2.63832 0.00051 -0.09796 -0.01323 -0.11142 2.52690 D18 -1.54191 0.00063 -0.09987 -0.00451 -0.10521 -1.64712 D19 2.76195 -0.00128 -0.10216 -0.03381 -0.13598 2.62597 D20 -1.48729 -0.00050 -0.10041 -0.02681 -0.12728 -1.61457 D21 0.61566 -0.00038 -0.10232 -0.01810 -0.12107 0.49459 D22 -1.49224 -0.00054 -0.09663 -0.02580 -0.12246 -1.61470 D23 0.54170 0.00024 -0.09488 -0.01880 -0.11375 0.42795 D24 2.64465 0.00036 -0.09679 -0.01008 -0.10754 2.53711 D25 1.04011 -0.00117 -0.01450 -0.03783 -0.05199 0.98812 D26 -0.98801 -0.00094 -0.01800 -0.04484 -0.06234 -1.05035 D27 3.11136 0.00108 -0.01191 -0.00004 -0.01105 3.10031 D28 -1.09907 -0.00089 -0.01486 -0.02929 -0.04442 -1.14349 D29 -3.12719 -0.00065 -0.01835 -0.03630 -0.05477 3.10122 D30 0.97218 0.00136 -0.01226 0.00850 -0.00348 0.96870 D31 3.14070 -0.00087 -0.01452 -0.02687 -0.04158 3.09912 D32 1.11258 -0.00064 -0.01802 -0.03388 -0.05194 1.06064 D33 -1.07123 0.00137 -0.01193 0.01092 -0.00065 -1.07188 D34 1.74622 0.00023 0.09253 0.06444 0.15607 1.90229 D35 -0.30460 0.00077 0.09578 0.06549 0.16105 -0.14355 D36 -2.39188 -0.00031 0.09416 0.04260 0.13538 -2.25649 D37 -2.43927 -0.00048 0.09711 0.07705 0.17382 -2.26544 D38 1.79309 0.00006 0.10035 0.07810 0.17880 1.97190 D39 -0.29418 -0.00102 0.09873 0.05520 0.15314 -0.14105 D40 -0.43270 0.00128 0.10092 0.10274 0.20323 -0.22947 D41 -2.48352 0.00182 0.10416 0.10379 0.20821 -2.27531 D42 1.71238 0.00074 0.10254 0.08090 0.18255 1.89493 D43 -2.74864 0.00053 0.01519 -0.01591 -0.00036 -2.74900 D44 -0.68020 -0.00013 0.02013 -0.02199 -0.00197 -0.68218 D45 1.43723 0.00080 0.01662 -0.01525 0.00184 1.43907 D46 -0.59991 -0.00008 0.01760 -0.03864 -0.02078 -0.62070 D47 1.46852 -0.00074 0.02253 -0.04472 -0.02240 1.44612 D48 -2.69723 0.00019 0.01902 -0.03798 -0.01859 -2.71581 D49 1.43864 -0.00058 0.01444 -0.04033 -0.02627 1.41237 D50 -2.77611 -0.00125 0.01937 -0.04641 -0.02789 -2.80400 D51 -0.65868 -0.00031 0.01586 -0.03966 -0.02407 -0.68275 D52 -0.82776 -0.00103 -0.00974 -0.04873 -0.05934 -0.88710 D53 1.16558 -0.00088 -0.01224 -0.04686 -0.05988 1.10570 D54 -3.05008 -0.00110 -0.01461 -0.03738 -0.05349 -3.10356 D55 -2.92076 -0.00042 -0.00822 -0.04650 -0.05502 -2.97578 D56 -0.92742 -0.00028 -0.01072 -0.04464 -0.05557 -0.98298 D57 1.14011 -0.00050 -0.01309 -0.03515 -0.04917 1.09094 D58 1.30502 -0.00081 -0.01055 -0.05438 -0.06479 1.24023 D59 -2.98482 -0.00067 -0.01305 -0.05251 -0.06534 -3.05016 D60 -0.91730 -0.00089 -0.01542 -0.04303 -0.05894 -0.97624 D61 -2.91116 -0.00026 0.05903 0.01273 0.07197 -2.83919 D62 -0.96039 0.00042 0.05795 0.02609 0.08392 -0.87647 D63 1.22590 0.00035 0.06020 0.02114 0.08125 1.30715 D64 1.16078 0.00001 0.06089 0.03006 0.09094 1.25172 D65 3.11155 0.00069 0.05981 0.04342 0.10289 -3.06874 D66 -0.98535 0.00062 0.06206 0.03846 0.10023 -0.88512 D67 -0.82811 -0.00042 0.05677 0.01831 0.07504 -0.75307 D68 1.12266 0.00026 0.05569 0.03167 0.08699 1.20965 D69 -2.97424 0.00020 0.05794 0.02671 0.08432 -2.88992 D70 2.33852 -0.00084 -0.02891 -0.01306 -0.04202 2.29650 D71 -1.99918 -0.00048 -0.02980 -0.00331 -0.03327 -2.03245 D72 0.15974 -0.00041 -0.02916 -0.01205 -0.04131 0.11842 D73 0.20070 -0.00025 -0.02791 -0.00533 -0.03348 0.16722 D74 2.14618 0.00012 -0.02880 0.00443 -0.02473 2.12145 D75 -1.97808 0.00019 -0.02817 -0.00432 -0.03278 -2.01086 D76 -1.75933 -0.00048 -0.02750 -0.01420 -0.04155 -1.80088 D77 0.18615 -0.00012 -0.02839 -0.00444 -0.03280 0.15335 D78 2.34507 -0.00005 -0.02776 -0.01319 -0.04085 2.30423 D79 2.64034 -0.00037 0.00376 0.04322 0.04673 2.68707 D80 -1.66903 -0.00045 0.00651 0.04687 0.05334 -1.61569 D81 0.50502 -0.00065 0.00881 0.03824 0.04673 0.55175 D82 0.47026 0.00010 0.00421 0.04248 0.04648 0.51674 D83 2.44408 0.00002 0.00696 0.04613 0.05309 2.49717 D84 -1.66506 -0.00018 0.00927 0.03750 0.04648 -1.61858 D85 -1.47180 -0.00019 0.00503 0.03419 0.03913 -1.43267 D86 0.50202 -0.00027 0.00778 0.03784 0.04574 0.54775 D87 2.67606 -0.00047 0.01009 0.02921 0.03913 2.71519 D88 0.64385 -0.00179 -0.00669 -0.05007 -0.05701 0.58684 D89 -2.49859 -0.00132 -0.00478 -0.00843 -0.01310 -2.51169 D90 -1.48758 -0.00091 -0.00127 -0.05015 -0.05156 -1.53914 D91 1.65317 -0.00044 0.00065 -0.00851 -0.00764 1.64552 D92 2.81454 -0.00166 -0.00266 -0.06153 -0.06462 2.74992 D93 -0.32791 -0.00119 -0.00075 -0.01989 -0.02071 -0.34861 D94 -2.95791 0.00024 0.00685 0.03909 0.04663 -2.91128 D95 0.06479 0.00031 -0.00058 0.03810 0.03780 0.10259 D96 0.18454 -0.00023 0.00492 -0.00290 0.00247 0.18701 D97 -3.07595 -0.00017 -0.00250 -0.00390 -0.00637 -3.08231 D98 2.99182 0.00016 0.00066 -0.03796 -0.03796 2.95386 D99 -0.06832 -0.00042 -0.00016 -0.03960 -0.04013 -0.10844 D100 -0.15060 0.00062 0.00249 0.00234 0.00452 -0.14608 D101 3.07245 0.00004 0.00167 0.00070 0.00236 3.07481 D102 -0.04562 -0.00034 -0.01098 0.00186 -0.00924 -0.05486 D103 3.01837 0.00022 -0.00075 0.00272 0.00156 3.01993 D104 -3.06795 -0.00044 -0.00342 0.00263 -0.00048 -3.06843 D105 -0.00396 0.00013 0.00681 0.00349 0.01032 0.00636 D106 -0.02357 -0.00028 -0.00375 -0.00012 -0.00399 -0.02756 D107 -3.04385 -0.00055 -0.00305 -0.00947 -0.01220 -3.05605 D108 3.03696 0.00027 -0.00294 0.00137 -0.00199 3.03497 D109 0.01668 0.00000 -0.00223 -0.00799 -0.01020 0.00648 D110 2.84375 0.00122 0.02084 0.02497 0.04504 2.88880 D111 -0.12847 0.00056 0.00961 0.00006 0.00938 -0.11909 D112 -0.22000 0.00064 0.01045 0.02409 0.03411 -0.18589 D113 3.09096 -0.00001 -0.00078 -0.00082 -0.00155 3.08941 D114 -2.81241 -0.00055 -0.01363 -0.02343 -0.03629 -2.84871 D115 0.16267 -0.00024 -0.00220 -0.00081 -0.00260 0.16007 D116 0.20822 -0.00032 -0.01418 -0.01446 -0.02830 0.17992 D117 -3.09988 -0.00001 -0.00275 0.00816 0.00539 -3.09449 Item Value Threshold Converged? Maximum Force 0.004484 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.528935 0.001800 NO RMS Displacement 0.079077 0.001200 NO Predicted change in Energy=-2.116122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.355588 1.293626 1.600833 2 1 0 -0.264677 0.234049 1.246465 3 1 0 -1.398107 1.422502 2.000009 4 6 0 -0.178463 2.233202 0.410961 5 1 0 -0.506477 3.262233 0.713924 6 1 0 -0.875754 1.880458 -0.395967 7 6 0 1.231545 2.302740 -0.158705 8 1 0 1.760704 1.333209 0.035538 9 1 0 1.167892 2.431609 -1.271860 10 6 0 2.045438 3.445457 0.417613 11 1 0 2.075545 3.346875 1.538236 12 1 0 1.538565 4.416066 0.186932 13 6 0 3.470793 3.480871 -0.107866 14 1 0 3.593866 4.351461 -0.795332 15 1 0 3.672700 2.553653 -0.709193 16 6 0 4.506735 3.573779 1.007720 17 1 0 5.455610 3.999954 0.592975 18 1 0 4.153323 4.256291 1.820083 19 6 0 4.768096 2.192268 1.565038 20 1 0 3.784722 1.719835 1.812249 21 1 0 5.212310 1.575036 0.730778 22 6 0 5.736728 2.079617 2.723755 23 1 0 6.023770 0.988180 2.753600 24 1 0 6.665240 2.643647 2.422714 25 6 0 5.448726 2.470969 4.166326 26 1 0 5.790789 1.596502 4.790530 27 1 0 6.151716 3.315454 4.416063 28 6 0 4.104574 2.904967 4.726790 29 1 0 4.116638 2.651616 5.826330 30 1 0 4.053804 4.028759 4.666932 31 6 0 2.866434 2.356251 4.155454 32 6 0 2.786266 1.048877 3.658146 33 6 0 1.742070 3.193751 4.061336 34 6 0 1.690391 0.664792 2.883979 35 1 0 3.622601 0.381476 3.774159 36 6 0 0.627209 2.792636 3.330244 37 1 0 1.768562 4.178657 4.493706 38 6 0 0.637481 1.560263 2.655926 39 1 0 1.684260 -0.301156 2.410566 40 1 0 -0.198290 3.468953 3.195797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120958 0.000000 3 H 1.123742 1.806907 0.000000 4 C 1.526425 2.168436 2.160981 0.000000 5 H 2.164437 3.084147 2.415290 1.121733 0.000000 6 H 2.145263 2.404508 2.494650 1.123287 1.810393 7 C 2.575516 2.914218 3.514248 1.522327 2.168601 8 H 2.632567 2.603203 3.720915 2.170552 3.053105 9 H 3.445049 3.636411 4.278759 2.164237 2.727048 10 C 3.434431 4.041877 4.295850 2.532853 2.575586 11 H 3.182791 3.905311 3.997837 2.755280 2.711732 12 H 3.916193 4.675849 4.568667 2.786265 2.406502 13 C 4.727038 5.131258 5.690888 3.891392 4.067164 14 H 5.539869 6.000864 6.427482 4.491395 4.503008 15 H 4.811549 4.970725 5.859383 4.023543 4.471339 16 C 5.403061 5.828994 6.362373 4.909618 5.031468 17 H 6.489223 6.879737 7.456302 5.907396 6.008773 18 H 5.399605 6.002182 6.235472 4.984264 4.891367 19 C 5.202016 5.409705 6.229269 5.079568 5.448884 20 H 4.167556 4.350323 5.194746 4.234855 4.690384 21 H 5.642489 5.662294 6.732892 5.440212 5.962503 22 C 6.244602 6.450223 7.201492 6.353117 6.664504 23 H 6.489867 6.510356 7.472670 6.745794 7.209419 24 H 7.196532 7.430577 8.166238 7.145060 7.398387 25 C 6.454297 6.795026 7.257502 6.769384 6.928898 26 H 6.931367 7.147401 7.713463 7.430880 7.684330 27 H 7.372809 7.791759 8.149872 7.568572 7.618412 28 C 5.679883 6.191673 6.317637 6.117357 6.123114 29 H 6.300775 6.783489 6.823772 6.924535 6.919735 30 H 6.026994 6.689447 6.605179 6.264934 6.083584 31 C 4.246962 4.771773 4.868690 4.827812 4.903209 32 C 3.763468 3.973463 4.516414 4.553730 4.940602 33 C 3.750296 4.550865 4.152964 4.235133 4.033091 34 C 2.495582 2.586365 3.300659 3.473953 4.035104 35 H 4.623997 4.639171 5.425758 5.402599 5.891781 36 C 2.490739 3.418181 2.783648 3.079658 2.889792 37 H 4.604794 5.498961 4.882899 4.923872 4.505817 38 C 1.473263 2.135255 2.143088 2.481629 2.824308 39 H 2.712928 2.332366 3.555354 3.727081 4.513941 40 H 2.701980 3.777421 2.656583 3.046767 2.509463 6 7 8 9 10 6 H 0.000000 7 C 2.162250 0.000000 8 H 2.727011 1.121486 0.000000 9 H 2.290731 1.122396 1.807539 0.000000 10 C 3.412404 1.516696 2.165329 2.156918 0.000000 11 H 3.821215 2.163830 2.532208 3.091631 1.125353 12 H 3.549369 2.163301 3.094556 2.490691 1.119025 13 C 4.640775 2.530772 2.749077 2.785531 1.519545 14 H 5.122777 3.191098 3.627764 3.130217 2.165573 15 H 4.608659 2.515002 2.387434 2.570127 2.170942 16 C 5.814539 3.701750 3.675048 4.201060 2.534299 17 H 6.749551 4.613923 4.590708 4.931718 3.459406 18 H 5.987242 4.033453 4.177755 4.669301 2.658486 19 C 5.982959 3.935821 3.481632 4.589852 3.209351 20 H 5.159656 3.277675 2.720814 4.106841 2.819200 21 H 6.198981 4.143335 3.529225 4.593647 3.691290 22 C 7.314181 5.353039 4.857201 6.079728 4.561735 23 H 7.636711 5.759775 5.067607 6.470499 5.227061 24 H 8.086656 6.025361 5.609842 6.626889 5.099597 25 C 7.820631 6.043080 5.653266 6.921052 5.156049 26 H 8.451223 6.766121 6.238658 7.669494 6.047205 27 H 8.637139 6.794275 6.511473 7.613944 5.732889 28 C 7.217750 5.699564 5.474668 6.695667 4.806368 29 H 8.014714 6.653278 6.389201 7.689460 5.845876 30 H 7.385708 5.850731 5.828731 6.793278 4.736083 31 C 5.911496 4.613859 4.386680 5.687395 3.978927 32 C 5.526097 4.307863 3.775700 5.369920 4.097984 33 C 5.333413 4.343188 4.434977 5.417889 3.664984 34 C 4.338316 3.485877 2.926660 4.545948 3.733781 35 H 6.314435 4.987567 4.283660 5.974190 4.810594 36 C 4.120147 3.574631 3.777542 4.647799 3.304689 37 H 6.015233 5.045035 5.288847 6.054315 4.150756 38 C 3.421469 2.970914 2.860002 4.058088 3.247513 39 H 4.380609 3.685971 2.884051 4.614640 4.259040 40 H 3.985353 3.828467 4.287924 4.785655 3.571158 11 12 13 14 15 11 H 0.000000 12 H 1.804866 0.000000 13 C 2.162018 2.166795 0.000000 14 H 2.959735 2.278876 1.116102 0.000000 15 H 2.868980 2.970885 1.123430 1.801596 0.000000 16 C 2.498723 3.192675 1.525234 2.165437 2.164270 17 H 3.569996 3.959957 2.167977 2.348839 2.639355 18 H 2.285528 3.087016 2.187261 2.676274 3.086618 19 C 2.929789 4.156239 2.478326 3.407679 2.550023 20 H 2.375632 3.867369 2.624241 3.709630 2.658095 21 H 3.691978 4.675855 2.714482 3.557655 2.324135 22 C 4.051624 5.433142 3.887936 4.705008 4.033615 23 H 4.756998 6.201230 4.573750 5.459946 4.468688 24 H 4.726746 5.867110 4.160441 4.765059 4.332693 25 C 4.364908 5.908328 4.816725 5.620926 5.189585 26 H 5.238727 6.872006 5.738249 6.604401 5.970711 27 H 4.989794 6.354373 5.261239 5.896994 5.744050 28 C 3.805143 5.429377 4.909912 5.731230 5.464416 29 H 4.799708 6.446902 6.026562 6.856323 6.551315 30 H 3.763936 5.152362 4.841361 5.491084 5.587835 31 C 2.908036 4.664252 4.450384 5.387049 4.934960 32 C 3.206234 4.994402 4.534977 5.602922 4.703591 33 C 2.549645 4.067737 4.522518 5.325098 5.186040 34 C 3.025382 4.622681 4.477864 5.545455 4.517547 35 H 4.023223 5.786996 4.969850 6.053251 4.982098 36 C 2.369842 3.653288 4.514447 5.315201 5.064502 37 H 3.085596 4.319441 4.955700 5.597814 5.773781 38 C 2.551321 3.881172 4.399424 5.333120 4.639332 39 H 3.771232 5.217084 4.882410 5.964162 4.672979 40 H 2.816511 3.600966 4.937256 5.575695 5.574162 16 17 18 19 20 16 C 0.000000 17 H 1.119823 0.000000 18 H 1.118327 1.807611 0.000000 19 C 1.512444 2.164559 2.168683 0.000000 20 H 2.146084 3.078545 2.563111 1.118628 0.000000 21 H 2.137641 2.440985 3.081748 1.128845 1.796818 22 C 2.586538 2.882177 2.839314 1.514451 2.184173 23 H 3.469123 3.749919 3.879507 2.106947 2.536690 24 H 2.743446 2.578898 3.045244 2.130377 3.086013 25 C 3.475677 3.886732 3.220296 2.703263 2.979059 26 H 4.457361 4.848545 4.310374 3.435787 3.593003 27 H 3.793349 3.945771 3.408498 3.362186 3.863743 28 C 3.800068 4.484721 3.205838 3.308304 3.162498 29 H 4.921540 5.567662 4.315824 4.335205 4.134154 30 H 3.715102 4.308482 2.857661 3.674869 3.681406 31 C 3.752491 4.700729 3.274171 3.217680 2.595937 32 C 4.044737 5.022900 3.941424 3.100982 2.203278 33 C 4.136709 5.144888 3.459241 4.048618 3.376870 34 C 4.462549 5.527104 4.482943 3.680360 2.578361 35 H 4.315747 5.154923 4.371987 3.077554 2.380458 36 C 4.588575 5.680116 4.105648 4.541292 3.664028 37 H 4.473876 5.370472 3.583486 4.638970 4.159438 38 C 4.662826 5.781196 4.508696 4.318731 3.262266 39 H 4.994944 6.002189 5.216825 4.054889 2.975623 40 H 5.189983 6.246858 4.631309 5.380919 4.564867 21 22 23 24 25 21 H 0.000000 22 C 2.121691 0.000000 23 H 2.257139 1.128946 0.000000 24 H 2.472970 1.127337 1.805974 0.000000 25 C 3.558312 1.522207 2.127236 2.133051 0.000000 26 H 4.100815 2.123177 2.138555 2.732715 1.127532 27 H 4.182447 2.136215 2.862928 2.165288 1.126818 28 C 4.354757 2.712430 3.354230 3.454571 1.519611 29 H 5.322046 3.546526 3.980683 4.252062 2.136048 30 H 4.780816 3.226039 4.097161 3.711421 2.150145 31 C 4.223960 3.219453 3.715586 4.185202 2.584862 32 C 3.838231 3.262014 3.362040 4.372187 3.060929 33 C 5.074980 4.357489 4.990758 5.217787 3.777927 34 C 4.227143 4.289551 4.347384 5.373802 4.362542 35 H 3.635097 2.908017 2.678664 4.025105 2.802590 36 C 5.409522 5.194555 5.719392 6.107669 4.904032 37 H 5.726943 4.825457 5.595883 5.533780 4.070256 38 C 4.963414 5.126075 5.417464 6.128783 5.124331 39 H 4.334620 4.710485 4.539978 5.786378 4.993854 40 H 6.240019 6.113715 6.712958 6.956064 5.816072 26 27 28 29 30 26 H 0.000000 27 H 1.795909 0.000000 28 C 2.135290 2.110886 0.000000 29 H 2.233591 2.563411 1.128415 0.000000 30 H 2.991365 2.230017 1.126529 1.801297 0.000000 31 C 3.087457 3.432356 1.469865 2.107623 2.113940 32 C 3.257198 4.127718 2.514956 3.006606 3.391754 33 C 4.413054 4.425564 2.471366 3.007937 2.531422 34 C 4.616956 5.410796 3.773939 4.300183 4.481173 35 H 2.685207 3.926409 2.740038 3.099841 3.779637 36 C 5.497792 5.654424 3.749003 4.292603 3.880243 37 H 4.788939 4.468018 2.670874 3.101806 2.296695 38 C 5.578031 6.048600 4.256458 4.831878 4.669998 39 H 5.111645 6.087696 4.637029 5.128622 5.427162 40 H 6.474435 6.468013 4.601810 5.119213 4.534085 31 32 33 34 35 31 C 0.000000 32 C 1.401060 0.000000 33 C 1.405154 2.419379 0.000000 34 C 2.420900 1.395635 2.790067 0.000000 35 H 2.148700 1.076261 3.395255 2.146188 0.000000 36 C 2.426011 2.794591 1.392230 2.420171 3.870804 37 H 2.154275 3.395498 1.075958 3.865822 4.286466 38 C 2.801859 2.425539 2.421483 1.400891 3.398665 39 H 3.391752 2.143237 3.865587 1.075738 2.466280 40 H 3.398762 3.870157 2.142404 3.395242 4.946334 36 37 38 39 40 36 C 0.000000 37 H 2.139482 0.000000 38 C 1.404832 3.393047 0.000000 39 H 3.396279 4.941184 2.149611 0.000000 40 H 1.075607 2.461047 2.152457 4.286526 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): 0.7487385 0.4691226 0.3486563 Leave Link 202 at Tue Nov 10 14:41:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:55 2009, MaxMem= 104857600 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= 560.323991904 ECS= 6.584507344 EG= 0.708893899 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.617393147 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 655.0572446553 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 Tue Nov 10 14:41:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:41:56 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:56 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.899534919085454E-02 DIIS: error= 1.63D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.899534919085454E-02 IErMin= 1 ErrMin= 1.63D-02 ErrMax= 1.63D-02 EMaxC= 1.00D-01 BMatC= 6.81D-03 BMatP= 6.81D-03 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-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=1.84D-03 MaxDP=4.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.173702888927210E-01 Delta-E= -0.026365638084 Rises=F Damp=F DIIS: error= 7.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.173702888927210E-01 IErMin= 2 ErrMin= 7.21D-03 ErrMax= 7.21D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.81D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.21D-02 Coeff-Com: -0.643D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=3.09D-02 DE=-2.64D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.236753102986995E-01 Delta-E= -0.006305021406 Rises=F Damp=F DIIS: error= 8.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.236753102986995E-01 IErMin= 3 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: 0.189D+00-0.593D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.588D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.76D-03 DE=-6.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.238150547290843E-01 Delta-E= -0.000139744430 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.238150547290843E-01 IErMin= 4 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-01 0.223D+00-0.592D+00 0.144D+01 Coeff: -0.697D-01 0.223D+00-0.592D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.74D-04 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.238179069826856E-01 Delta-E= -0.000002852254 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.238179069826856E-01 IErMin= 5 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.592D-01 0.164D+00-0.556D+00 0.143D+01 Coeff: 0.184D-01-0.592D-01 0.164D+00-0.556D+00 0.143D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=7.54D-05 DE=-2.85D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.238180747755905E-01 Delta-E= -0.000000167793 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.238180747755905E-01 IErMin= 6 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.128D-01-0.359D-01 0.139D+00-0.512D+00 0.140D+01 Coeff: -0.396D-02 0.128D-01-0.359D-01 0.139D+00-0.512D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.99D-05 DE=-1.68D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.238180819882245E-01 Delta-E= -0.000000007213 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.238180819882245E-01 IErMin= 7 ErrMin= 7.27D-07 ErrMax= 7.27D-07 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-03-0.255D-02 0.724D-02-0.303D-01 0.131D+00-0.488D+00 Coeff-Com: 0.138D+01 Coeff: 0.789D-03-0.255D-02 0.724D-02-0.303D-01 0.131D+00-0.488D+00 Coeff: 0.138D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=7.10D-06 DE=-7.21D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.238180825188010E-01 Delta-E= -0.000000000531 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.238180825188010E-01 IErMin= 8 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.353D-03-0.105D-02 0.530D-02-0.297D-01 0.154D+00 Coeff-Com: -0.807D+00 0.168D+01 Coeff: -0.110D-03 0.353D-03-0.105D-02 0.530D-02-0.297D-01 0.154D+00 Coeff: -0.807D+00 0.168D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=4.94D-06 DE=-5.31D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.238180826720509E-01 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.238180826720509E-01 IErMin= 9 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-04 0.177D-03-0.478D-03 0.153D-02-0.376D-02-0.758D-04 Coeff-Com: 0.125D+00-0.736D+00 0.161D+01 Coeff: -0.547D-04 0.177D-03-0.478D-03 0.153D-02-0.376D-02-0.758D-04 Coeff: 0.125D+00-0.736D+00 0.161D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.81D-06 DE=-1.53D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.238180827076349E-01 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.238180827076349E-01 IErMin=10 ErrMin= 7.04D-08 ErrMax= 7.04D-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: 0.898D-05-0.292D-04 0.831D-04-0.307D-03 0.107D-02-0.333D-02 Coeff-Com: 0.233D-01-0.888D-02-0.414D+00 0.140D+01 Coeff: 0.898D-05-0.292D-04 0.831D-04-0.307D-03 0.107D-02-0.333D-02 Coeff: 0.233D-01-0.888D-02-0.414D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.14D-06 DE=-3.56D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.238180827130918E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.238180827130918E-01 IErMin=11 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 5.37D-14 BMatP= 4.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-07-0.744D-06 0.455D-05-0.358D-04 0.131D-03-0.163D-03 Coeff-Com: -0.362D-02 0.331D-01-0.587D-01-0.234D+00 0.126D+01 Coeff: 0.797D-07-0.744D-06 0.455D-05-0.358D-04 0.131D-03-0.163D-03 Coeff: -0.362D-02 0.331D-01-0.587D-01-0.234D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.99D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.238180827158203E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.238180827158203E-01 IErMin=12 ErrMin= 6.16D-09 ErrMax= 6.16D-09 EMaxC= 1.00D-01 BMatC= 5.65D-15 BMatP= 5.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-06-0.122D-05 0.250D-05-0.568D-05 0.323D-04-0.226D-03 Coeff-Com: 0.109D-02-0.463D-02 0.178D-01-0.575D-02-0.299D+00 0.129D+01 Coeff: 0.436D-06-0.122D-05 0.250D-05-0.568D-05 0.323D-04-0.226D-03 Coeff: 0.109D-02-0.463D-02 0.178D-01-0.575D-02-0.299D+00 0.129D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=7.64D-08 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.41D-09 MaxDP=7.64D-08 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.238180827158E-01 A.U. after 13 cycles Convg = 0.4415D-08 -V/T = 0.9998 KE=-1.436984064247D+02 PE=-1.107005505918D+03 EE= 5.956228496050D+02 Leave Link 502 at Tue Nov 10 14:41:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:41:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:41:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:41:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.27575898D-02 3.72646280D-02-6.50352381D-02 Cartesian Forces: Max 0.016636209 RMS 0.005201263 Leave Link 716 at Tue Nov 10 14:41:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:41:57 2009, MaxMem= 104857600 cpu: 0.0 (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 203.3120749370 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 Tue Nov 10 14:41:57 2009, MaxMem= 104857600 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 5.876D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:41:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:41:57 2009, MaxMem= 104857600 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= -231.081223806124 Leave Link 401 at Tue Nov 10 14:41:58 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:41:59 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000592 CU -0.000296 UV -0.000593 TOTAL -230.769657 ITN= 1 MaxIt= 64 E= -230.7681757013 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7700857435 DE=-1.91D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7703659339 DE=-2.80D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7704183189 DE=-5.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7704313561 DE=-1.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7704351398 DE=-3.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7704363812 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7704368418 DE=-4.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7704370352 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7704371264 DE=-9.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7704371736 DE=-4.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7704371996 DE=-2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7704372145 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7704372233 DE=-8.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7704372285 ( 1) 0.9376530 ( 3)-0.1551764 ( 31)-0.1486589 ( 17) 0.1387561 ( 13)-0.1166731 ( 36)-0.1123853 ( 64)-0.1120727 ( 60)-0.0421471 ( 29)-0.0413934 ( 101)-0.0394580 ( 67) 0.0339765 ( 69)-0.0339399 ( 42) 0.0336538 ( 40)-0.0329990 ( 11)-0.0328769 ( 14)-0.0325768 ( 78) 0.0316835 ( 105) 0.0266869 ( 142) 0.0260837 ( 135) 0.0145132 ( 171) 0.0143484 ( 57) 0.0134076 ( 53)-0.0131882 ( 160) 0.0125372 ( 50) 0.0110345 ( 51)-0.0108304 ( 91)-0.0107861 ( 84) 0.0106045 ( 145)-0.0104839 ( 116)-0.0101945 ( 163)-0.0099111 ( 98) 0.0094007 ( 133) 0.0089085 ( 110) 0.0076384 ( 131)-0.0074706 ( 146) 0.0071538 ( 55) 0.0070030 ( 122) 0.0069250 ( 46)-0.0068557 ( 126)-0.0062082 ( 93) 0.0061611 ( 121) 0.0057321 ( 82)-0.0057060 ( 175)-0.0049457 ( 128)-0.0041518 ( 119) 0.0038197 ( 70) 0.0029512 ( 71)-0.0028047 ( 39)-0.0023584 ( 77) 0.0023160 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195833D+01 2 -0.856261D-06 0.189766D+01 3 0.397192D-07 -0.362740D-07 0.189361D+01 4 -0.702410D-07 -0.170412D-05 0.519393D-06 0.107714D+00 5 0.965824D-07 0.759453D-06 -0.111469D-06 -0.421982D-07 0.103586D+00 6 -0.115582D-06 0.153648D-07 -0.193615D-06 0.173760D-06 -0.105760D-05 6 6 0.390946D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:42:39 2009, MaxMem= 104857600 cpu: 39.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:42:39 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433878 TIMES. Leave Link 702 at Tue Nov 10 14:42:43 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876772 KCalc= 0 KAssym= 607562 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:42:55 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.49786257D-02 5.16158920D-02-9.64885719D-02 Cartesian Forces: Max 0.018874957 RMS 0.003174468 Leave Link 716 at Tue Nov 10 14:42:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:55 2009, MaxMem= 104857600 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= 85.970279247 ECS= 2.334933524 EG= 0.203057218 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.508269989 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 119.7926918234 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 Tue Nov 10 14:42:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:42:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:55 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.459336720025050E-01 DIIS: error= 4.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.459336720025050E-01 IErMin= 1 ErrMin= 4.48D-03 ErrMax= 4.48D-03 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 5.57D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-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=1.70D-03 MaxDP=9.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.435289764952813E-01 Delta-E= -0.002404695507 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.435289764952813E-01 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 5.57D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.718D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.703D+00 0.170D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=7.53D-03 DE=-2.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.428223626990132E-01 Delta-E= -0.000706613796 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.428223626990132E-01 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.269D+00-0.749D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.747D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=1.13D-03 DE=-7.07D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.428037305408395E-01 Delta-E= -0.000018632158 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.428037305408395E-01 IErMin= 4 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.340D+00-0.738D+00 0.152D+01 Coeff: -0.120D+00 0.340D+00-0.738D+00 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=1.34D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.428033953320153E-01 Delta-E= -0.000000335209 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.428033953320153E-01 IErMin= 5 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-01-0.106D+00 0.232D+00-0.561D+00 0.140D+01 Coeff: 0.375D-01-0.106D+00 0.232D+00-0.561D+00 0.140D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=2.33D-05 DE=-3.35D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.428033862252875E-01 Delta-E= -0.000000009107 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.428033862252875E-01 IErMin= 6 ErrMin= 7.99D-07 ErrMax= 7.99D-07 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.345D-01-0.755D-01 0.189D+00-0.569D+00 0.143D+01 Coeff: -0.122D-01 0.345D-01-0.755D-01 0.189D+00-0.569D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=6.88D-06 DE=-9.11D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.428033857216832E-01 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.428033857216832E-01 IErMin= 7 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 8.10D-12 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.892D-02 0.196D-01-0.504D-01 0.170D+00-0.656D+00 Coeff-Com: 0.152D+01 Coeff: 0.315D-02-0.892D-02 0.196D-01-0.504D-01 0.170D+00-0.656D+00 Coeff: 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=3.74D-06 DE=-5.04D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.428033856208998E-01 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.428033856208998E-01 IErMin= 8 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 8.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03 0.123D-02-0.275D-02 0.808D-02-0.401D-01 0.298D+00 Coeff-Com: -0.131D+01 0.205D+01 Coeff: -0.432D-03 0.123D-02-0.275D-02 0.808D-02-0.401D-01 0.298D+00 Coeff: -0.131D+01 0.205D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=2.98D-06 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.428033855879164E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.428033855879164E-01 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.286D-03-0.610D-03 0.131D-02-0.780D-03-0.458D-01 Coeff-Com: 0.343D+00-0.853D+00 0.156D+01 Coeff: -0.101D-03 0.286D-03-0.610D-03 0.131D-02-0.780D-03-0.458D-01 Coeff: 0.343D+00-0.853D+00 0.156D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=8.94D-07 DE=-3.30D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.428033855855006E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.71D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.428033855855006E-01 IErMin=10 ErrMin= 8.71D-09 ErrMax= 8.71D-09 EMaxC= 1.00D-01 BMatC= 9.53D-15 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.984D-04 0.213D-03-0.505D-03 0.110D-02 0.636D-02 Coeff-Com: -0.692D-01 0.212D+00-0.568D+00 0.142D+01 Coeff: 0.348D-04-0.984D-04 0.213D-03-0.505D-03 0.110D-02 0.636D-02 Coeff: -0.692D-01 0.212D+00-0.568D+00 0.142D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.18D-07 DE=-2.42D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.428033855854721E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.54D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.428033855854721E-01 IErMin=11 ErrMin= 2.54D-09 ErrMax= 2.54D-09 EMaxC= 1.00D-01 BMatC= 7.25D-16 BMatP= 9.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-05 0.217D-04-0.466D-04 0.109D-03-0.201D-03-0.247D-02 Coeff-Com: 0.231D-01-0.700D-01 0.195D+00-0.637D+00 0.149D+01 Coeff: -0.768D-05 0.217D-04-0.466D-04 0.109D-03-0.201D-03-0.247D-02 Coeff: 0.231D-01-0.700D-01 0.195D+00-0.637D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=3.28D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=4.69D-09 MaxDP=3.28D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.428033855855E-01 A.U. after 12 cycles Convg = 0.4687D-08 -V/T = 1.0009 KE=-4.958973984754D+01 PE=-1.690858920773D+02 EE= 9.892574348705D+01 Leave Link 502 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.11996288D-02 5.67554013D-02-1.12635726D-01 Cartesian Forces: Max 0.032980229 RMS 0.007424298 Leave Link 716 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 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: 0.042803385585 ONIOM: gridpoint 2 method: high system: model energy: -230.770437228539 ONIOM: gridpoint 3 method: low system: real energy: -0.023818082716 ONIOM: extrapolated energy = -230.837058696840 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.65365867D-02 3.21251187D-02-4.88880842D-02 ONIOM: Dipole moment (Debye): X= 0.1945 Y= 0.0817 Z= -0.1243 Tot= 0.2449 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.65365867D-02 3.21251187D-02-4.88880842D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001431731 0.000729895 0.000283211 2 1 -0.000241577 -0.001542600 -0.000702003 3 1 0.000142512 0.000003489 0.000329595 4 6 0.001040297 0.000271038 -0.000925011 5 1 -0.000014192 0.000217502 -0.000124660 6 1 0.000160087 0.000715937 -0.000017689 7 6 -0.002665563 -0.000815586 0.001504123 8 1 0.000151161 -0.000340881 0.000356395 9 1 -0.000126281 -0.000233932 0.000096716 10 6 0.002357521 -0.000640344 0.000957957 11 1 -0.001328805 0.000323816 -0.001299357 12 1 -0.000943543 0.001123940 -0.000442312 13 6 -0.000345407 -0.001895873 0.002611426 14 1 0.000316686 0.002463274 -0.001506426 15 1 0.000396998 0.000988289 -0.000981066 16 6 -0.001203025 -0.002059239 -0.000562008 17 1 0.000832990 0.000646241 0.000281442 18 1 -0.000394128 0.001055171 0.000244751 19 6 0.002236348 -0.000665525 0.003260241 20 1 -0.000597274 -0.000145441 0.000361381 21 1 -0.000269569 -0.000216963 0.000263690 22 6 0.000032218 0.001706894 -0.002533781 23 1 0.000545490 0.000105119 -0.000006735 24 1 -0.000199847 -0.000243352 -0.000065407 25 6 -0.001769600 -0.001103819 -0.000839748 26 1 -0.000550480 -0.000368546 0.000098033 27 1 0.000673882 0.000360977 0.000287362 28 6 0.000024045 -0.001503381 -0.001158181 29 1 0.000248210 0.000518435 0.000743617 30 1 0.000129803 0.000713987 -0.000761316 31 6 0.001264628 0.000044292 0.001037319 32 6 0.000868558 0.000676970 0.000207341 33 6 -0.000244477 -0.000295875 -0.001029006 34 6 -0.001229845 -0.001036334 0.000602482 35 1 0.000103192 -0.000306033 0.000223453 36 6 0.000565575 -0.000086670 -0.001012489 37 1 -0.000062966 -0.000020277 0.000169709 38 6 -0.001560260 0.000861515 0.000114004 39 1 0.000348782 -0.000136910 -0.000001585 40 1 -0.000123874 0.000130803 -0.000065468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260241 RMS 0.000967701 Leave Link 716 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003182120 RMS 0.000623916 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62392D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.99D-03 DEPred=-2.12D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 7.83D-01 DXNew= 5.0454D+00 2.3491D+00 Trust test= 9.40D-01 RLast= 7.83D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00243 0.00255 0.00325 0.00414 Eigenvalues --- 0.00591 0.00957 0.01105 0.01627 0.01643 Eigenvalues --- 0.01723 0.01883 0.01973 0.02043 0.02285 Eigenvalues --- 0.02344 0.02424 0.02445 0.02574 0.03183 Eigenvalues --- 0.03233 0.03500 0.03577 0.03750 0.04175 Eigenvalues --- 0.04473 0.04529 0.04598 0.04676 0.04767 Eigenvalues --- 0.04823 0.05068 0.05109 0.05321 0.05477 Eigenvalues --- 0.06241 0.06720 0.07196 0.07770 0.08247 Eigenvalues --- 0.08334 0.08656 0.08707 0.08847 0.09083 Eigenvalues --- 0.09641 0.10370 0.10444 0.10552 0.11068 Eigenvalues --- 0.12065 0.12166 0.12403 0.12544 0.13177 Eigenvalues --- 0.13520 0.14016 0.14749 0.15859 0.15892 Eigenvalues --- 0.15960 0.15974 0.17499 0.20858 0.21667 Eigenvalues --- 0.21936 0.22024 0.22410 0.22743 0.23317 Eigenvalues --- 0.24115 0.24234 0.24770 0.26741 0.27146 Eigenvalues --- 0.27743 0.28066 0.28384 0.29216 0.29898 Eigenvalues --- 0.30276 0.32376 0.33733 0.36554 0.37059 Eigenvalues --- 0.37110 0.37197 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37337 0.37715 Eigenvalues --- 0.38521 0.39961 0.41241 0.44194 0.44598 Eigenvalues --- 0.47076 0.48097 0.50842 0.607231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.38822487D-03 EMin= 6.65696138D-04 Quartic linear search produced a step of 0.31664. Iteration 1 RMS(Cart)= 0.06281801 RMS(Int)= 0.00213888 Iteration 2 RMS(Cart)= 0.00292199 RMS(Int)= 0.00021140 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00021136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11830 0.00166 0.00036 0.00300 0.00336 2.12167 R2 2.12356 -0.00001 0.00049 -0.00005 0.00044 2.12400 R3 2.88453 0.00034 -0.00052 -0.00080 -0.00139 2.88313 R4 2.78406 -0.00056 -0.00036 -0.00396 -0.00466 2.77940 R5 2.11977 0.00017 -0.00007 -0.00005 -0.00012 2.11965 R6 2.12271 -0.00031 0.00074 -0.00132 -0.00058 2.12213 R7 2.87678 -0.00243 0.00329 -0.00791 -0.00449 2.87229 R8 2.11930 0.00043 0.00149 0.00132 0.00281 2.12211 R9 2.12102 -0.00012 -0.00014 -0.00095 -0.00109 2.11993 R10 2.86614 0.00112 0.00102 0.00034 0.00167 2.86781 R11 2.12661 -0.00136 0.00285 -0.00304 -0.00019 2.12642 R12 2.11465 0.00149 -0.00082 0.00281 0.00199 2.11664 R13 2.87152 0.00040 -0.00211 0.00180 -0.00018 2.87134 R14 2.10913 0.00288 0.00049 0.00712 0.00760 2.11673 R15 2.12298 -0.00022 0.00051 0.00015 0.00066 2.12364 R16 2.88228 0.00012 -0.00251 0.00395 0.00177 2.88405 R17 2.11616 0.00085 0.00003 0.00220 0.00223 2.11838 R18 2.11333 0.00095 -0.00057 0.00221 0.00164 2.11497 R19 2.85811 0.00082 -0.00085 0.00366 0.00279 2.86089 R20 2.11390 0.00067 -0.00019 0.00156 0.00137 2.11527 R21 2.13321 -0.00018 0.00059 -0.00006 0.00053 2.13374 R22 2.86190 -0.00318 0.00063 -0.00750 -0.00656 2.85534 R23 2.13340 0.00004 0.00199 0.00049 0.00249 2.13589 R24 2.13036 -0.00027 -0.00093 -0.00062 -0.00156 2.12880 R25 2.87655 -0.00122 0.00032 -0.00235 -0.00180 2.87476 R26 2.13073 0.00017 -0.00046 0.00032 -0.00014 2.13059 R27 2.12938 0.00075 -0.00064 0.00199 0.00135 2.13073 R28 2.87165 -0.00098 0.00077 -0.00081 -0.00008 2.87157 R29 2.13240 0.00061 -0.00114 0.00127 0.00013 2.13252 R30 2.12883 0.00075 0.00079 0.00215 0.00294 2.13178 R31 2.77764 -0.00060 -0.00067 0.00141 0.00040 2.77805 R32 2.64762 -0.00008 0.00063 0.00109 0.00154 2.64916 R33 2.65536 0.00043 0.00010 0.00056 0.00070 2.65606 R34 2.63737 0.00137 -0.00067 0.00271 0.00171 2.63908 R35 2.03384 0.00029 0.00000 0.00036 0.00037 2.03421 R36 2.63093 -0.00012 0.00014 0.00040 0.00052 2.63146 R37 2.03327 0.00005 0.00019 0.00013 0.00032 2.03358 R38 2.64730 0.00111 -0.00262 0.00095 -0.00181 2.64549 R39 2.03285 0.00012 0.00017 0.00033 0.00051 2.03336 R40 2.65475 -0.00092 0.00056 0.00013 0.00062 2.65537 R41 2.03260 0.00019 -0.00003 0.00027 0.00023 2.03283 A1 1.87124 -0.00015 0.00156 -0.00014 0.00130 1.87254 A2 1.90286 0.00075 -0.00249 -0.00103 -0.00327 1.89959 A3 1.92070 0.00025 -0.00203 0.00182 -0.00020 1.92049 A4 1.89016 -0.00029 0.00354 0.00186 0.00569 1.89584 A5 1.92857 0.00013 -0.00077 -0.00392 -0.00416 1.92441 A6 1.94834 -0.00066 0.00033 0.00137 0.00074 1.94908 A7 1.89674 0.00033 -0.00104 0.00253 0.00181 1.89855 A8 1.86988 0.00033 0.00238 0.00513 0.00760 1.87748 A9 2.01230 -0.00038 -0.00805 -0.00620 -0.01488 1.99741 A10 1.87609 -0.00023 0.00048 -0.00299 -0.00264 1.87345 A11 1.90711 -0.00031 0.00278 -0.00006 0.00255 1.90966 A12 1.89704 0.00027 0.00399 0.00175 0.00621 1.90325 A13 1.90998 0.00030 0.00043 0.00250 0.00288 1.91287 A14 1.90059 0.00010 0.00262 -0.00025 0.00262 1.90321 A15 1.97062 -0.00097 -0.00032 -0.00610 -0.00685 1.96377 A16 1.87318 -0.00010 0.00087 0.00219 0.00298 1.87616 A17 1.90957 0.00037 -0.00374 0.00075 -0.00272 1.90685 A18 1.89735 0.00034 0.00029 0.00130 0.00156 1.89892 A19 1.90365 -0.00129 0.00109 -0.01063 -0.00942 1.89423 A20 1.90932 -0.00016 -0.00307 -0.00325 -0.00698 1.90234 A21 1.97090 0.00117 -0.00909 0.01202 0.00322 1.97412 A22 1.86856 -0.00001 0.00365 -0.00165 0.00208 1.87063 A23 1.89791 0.00079 0.01424 0.00457 0.01862 1.91653 A24 1.91068 -0.00056 -0.00558 -0.00173 -0.00754 1.90314 A25 1.91200 -0.00057 -0.00583 -0.00473 -0.01040 1.90160 A26 1.91182 -0.00001 0.00188 0.00668 0.00821 1.92003 A27 1.96664 0.00153 0.00764 0.00396 0.01162 1.97826 A28 1.86950 -0.00007 0.00059 -0.00541 -0.00476 1.86474 A29 1.90510 -0.00038 -0.00600 -0.00382 -0.00999 1.89510 A30 1.89622 -0.00058 0.00155 0.00288 0.00435 1.90057 A31 1.90478 -0.00054 -0.00059 -0.00084 -0.00168 1.90309 A32 1.93248 -0.00034 -0.00207 -0.00379 -0.00604 1.92643 A33 1.90842 0.00140 -0.00153 0.01202 0.01116 1.91958 A34 1.88026 -0.00003 0.00090 -0.00494 -0.00397 1.87630 A35 1.91524 -0.00033 0.00049 -0.00233 -0.00194 1.91330 A36 1.92240 -0.00019 0.00284 -0.00044 0.00211 1.92451 A37 1.89156 -0.00022 -0.00680 -0.00241 -0.00931 1.88225 A38 1.87038 0.00070 -0.00094 0.00245 0.00158 1.87196 A39 2.04925 -0.00050 0.00240 -0.00190 0.00053 2.04977 A40 1.85285 -0.00009 0.00315 0.00294 0.00607 1.85893 A41 1.94095 0.00055 0.00168 -0.00078 0.00090 1.94186 A42 1.84739 -0.00039 0.00094 0.00050 0.00139 1.84878 A43 1.82840 0.00051 0.00018 0.00326 0.00322 1.83162 A44 1.86008 0.00093 0.00209 0.00578 0.00795 1.86803 A45 2.19561 -0.00228 -0.00310 -0.01436 -0.01733 2.17827 A46 1.85599 -0.00045 0.00256 -0.00173 0.00082 1.85681 A47 1.84586 0.00089 -0.00048 0.00131 0.00083 1.84668 A48 1.85487 0.00054 -0.00029 0.00675 0.00639 1.86126 A49 1.84196 0.00049 0.00134 0.00643 0.00779 1.84975 A50 1.85947 -0.00023 0.00008 0.00011 0.00031 1.85978 A51 2.20223 -0.00023 -0.00294 -0.01001 -0.01328 2.18896 A52 1.84344 0.00005 0.00193 0.00200 0.00388 1.84732 A53 1.86049 0.00001 0.00054 0.00212 0.00288 1.86338 A54 1.82974 -0.00005 -0.00010 0.00098 0.00082 1.83056 A55 1.86064 -0.00008 -0.00127 0.00097 -0.00001 1.86063 A56 1.88091 -0.00103 -0.00039 -0.00233 -0.00258 1.87833 A57 2.08876 0.00136 -0.00263 -0.00362 -0.00701 2.08175 A58 1.85067 0.00019 0.00251 0.00070 0.00311 1.85377 A59 1.87963 -0.00028 0.00221 0.00382 0.00633 1.88595 A60 1.88998 -0.00023 0.00023 0.00095 0.00129 1.89126 A61 2.13473 0.00096 -0.00048 0.00006 -0.00098 2.13375 A62 2.06867 -0.00047 0.00083 0.00165 0.00246 2.07113 A63 2.07900 -0.00049 -0.00060 -0.00197 -0.00244 2.07656 A64 2.09281 -0.00020 0.00056 0.00112 0.00159 2.09440 A65 2.08969 0.00015 -0.00020 0.00005 -0.00011 2.08958 A66 2.09359 0.00007 -0.00065 -0.00062 -0.00126 2.09234 A67 2.09926 0.00080 -0.00066 0.00217 0.00143 2.10070 A68 2.09320 -0.00040 -0.00016 -0.00098 -0.00109 2.09211 A69 2.08801 -0.00039 0.00086 -0.00097 -0.00009 2.08792 A70 2.09966 0.00006 0.00035 0.00070 0.00103 2.10069 A71 2.08945 -0.00038 0.00035 -0.00226 -0.00193 2.08751 A72 2.09215 0.00032 -0.00049 0.00094 0.00045 2.09259 A73 2.09318 0.00004 0.00068 0.00076 0.00122 2.09439 A74 2.09330 -0.00002 -0.00068 -0.00159 -0.00219 2.09112 A75 2.09117 -0.00002 0.00027 0.00066 0.00104 2.09220 A76 2.10310 0.00093 -0.00201 -0.00121 -0.00397 2.09913 A77 2.09162 -0.00075 0.00361 0.00108 0.00504 2.09666 A78 2.08071 -0.00020 -0.00016 -0.00146 -0.00142 2.07929 D1 2.91075 -0.00018 -0.00978 -0.02161 -0.03132 2.87943 D2 0.88854 -0.00026 -0.01108 -0.02208 -0.03316 0.85538 D3 -1.22521 -0.00060 -0.01279 -0.02411 -0.03704 -1.26225 D4 0.88018 -0.00025 -0.01224 -0.02190 -0.03421 0.84597 D5 -1.14203 -0.00032 -0.01353 -0.02238 -0.03605 -1.17808 D6 3.02741 -0.00067 -0.01524 -0.02441 -0.03993 2.98748 D7 -1.24677 0.00021 -0.01385 -0.01913 -0.03331 -1.28008 D8 3.01421 0.00014 -0.01514 -0.01961 -0.03516 2.97905 D9 0.90046 -0.00021 -0.01685 -0.02164 -0.03904 0.86142 D10 0.23229 -0.00041 0.00864 -0.00640 0.00219 0.23448 D11 -3.04384 -0.00063 0.01964 -0.02022 -0.00086 -3.04470 D12 2.29551 -0.00036 0.00882 -0.00785 0.00112 2.29662 D13 -0.98063 -0.00057 0.01982 -0.02167 -0.00194 -0.98257 D14 -1.88305 -0.00109 0.01299 -0.00725 0.00598 -1.87707 D15 1.12400 -0.00130 0.02399 -0.02107 0.00292 1.12693 D16 0.48425 -0.00003 -0.03804 -0.04243 -0.08061 0.40365 D17 2.52690 0.00007 -0.03528 -0.03854 -0.07387 2.45303 D18 -1.64712 -0.00006 -0.03332 -0.04104 -0.07454 -1.72166 D19 2.62597 -0.00011 -0.04306 -0.04360 -0.08685 2.53912 D20 -1.61457 -0.00001 -0.04030 -0.03970 -0.08011 -1.69468 D21 0.49459 -0.00014 -0.03834 -0.04220 -0.08078 0.41381 D22 -1.61470 -0.00040 -0.03878 -0.04622 -0.08505 -1.69975 D23 0.42795 -0.00030 -0.03602 -0.04232 -0.07831 0.34964 D24 2.53711 -0.00043 -0.03405 -0.04482 -0.07898 2.45813 D25 0.98812 -0.00039 -0.01646 0.02202 0.00541 0.99353 D26 -1.05035 0.00044 -0.01974 0.03189 0.01207 -1.03828 D27 3.10031 0.00047 -0.00350 0.02826 0.02454 3.12485 D28 -1.14349 -0.00038 -0.01406 0.02242 0.00830 -1.13519 D29 3.10122 0.00045 -0.01734 0.03230 0.01496 3.11619 D30 0.96870 0.00048 -0.00110 0.02867 0.02744 0.99613 D31 3.09912 -0.00065 -0.01317 0.01865 0.00536 3.10448 D32 1.06064 0.00017 -0.01645 0.02852 0.01203 1.07267 D33 -1.07188 0.00021 -0.00021 0.02489 0.02450 -1.04738 D34 1.90229 0.00034 0.04942 0.09424 0.14349 2.04579 D35 -0.14355 0.00076 0.05100 0.09966 0.15057 0.00702 D36 -2.25649 0.00048 0.04287 0.08867 0.13112 -2.12537 D37 -2.26544 0.00002 0.05504 0.09182 0.14685 -2.11859 D38 1.97190 0.00044 0.05662 0.09724 0.15392 2.12582 D39 -0.14105 0.00016 0.04849 0.08625 0.13448 -0.00657 D40 -0.22947 0.00015 0.06435 0.09146 0.15565 -0.07381 D41 -2.27531 0.00057 0.06593 0.09687 0.16272 -2.11258 D42 1.89493 0.00029 0.05780 0.08589 0.14328 2.03821 D43 -2.74900 0.00025 -0.00011 -0.02053 -0.02058 -2.76958 D44 -0.68218 -0.00032 -0.00062 -0.02938 -0.03003 -0.71221 D45 1.43907 0.00014 0.00058 -0.02444 -0.02395 1.41512 D46 -0.62070 0.00028 -0.00658 -0.02662 -0.03320 -0.65390 D47 1.44612 -0.00029 -0.00709 -0.03547 -0.04266 1.40347 D48 -2.71581 0.00017 -0.00589 -0.03053 -0.03657 -2.75238 D49 1.41237 -0.00033 -0.00832 -0.03358 -0.04195 1.37042 D50 -2.80400 -0.00090 -0.00883 -0.04243 -0.05140 -2.85540 D51 -0.68275 -0.00044 -0.00762 -0.03749 -0.04531 -0.72807 D52 -0.88710 -0.00056 -0.01879 -0.04087 -0.05969 -0.94679 D53 1.10570 -0.00043 -0.01896 -0.03740 -0.05640 1.04930 D54 -3.10356 -0.00072 -0.01694 -0.03609 -0.05305 3.12657 D55 -2.97578 -0.00056 -0.01742 -0.04580 -0.06331 -3.03909 D56 -0.98298 -0.00042 -0.01760 -0.04232 -0.06001 -1.04299 D57 1.09094 -0.00071 -0.01557 -0.04101 -0.05667 1.03427 D58 1.24023 -0.00021 -0.02052 -0.03805 -0.05854 1.18169 D59 -3.05016 -0.00007 -0.02069 -0.03458 -0.05525 -3.10540 D60 -0.97624 -0.00036 -0.01866 -0.03327 -0.05190 -1.02814 D61 -2.83919 -0.00042 0.02279 0.01565 0.03831 -2.80088 D62 -0.87647 -0.00032 0.02657 0.01747 0.04393 -0.83255 D63 1.30715 -0.00049 0.02573 0.02147 0.04705 1.35420 D64 1.25172 -0.00019 0.02880 0.02137 0.05014 1.30186 D65 -3.06874 -0.00009 0.03258 0.02320 0.05575 -3.01299 D66 -0.88512 -0.00025 0.03174 0.02719 0.05887 -0.82624 D67 -0.75307 -0.00013 0.02376 0.01800 0.04173 -0.71134 D68 1.20965 -0.00003 0.02755 0.01983 0.04734 1.25699 D69 -2.88992 -0.00020 0.02670 0.02383 0.05047 -2.83945 D70 2.29650 -0.00036 -0.01331 -0.05891 -0.07235 2.22415 D71 -2.03245 -0.00019 -0.01053 -0.05383 -0.06445 -2.09690 D72 0.11842 -0.00070 -0.01308 -0.06059 -0.07381 0.04462 D73 0.16722 -0.00024 -0.01060 -0.05377 -0.06448 0.10274 D74 2.12145 -0.00007 -0.00783 -0.04869 -0.05657 2.06488 D75 -2.01086 -0.00058 -0.01038 -0.05545 -0.06594 -2.07679 D76 -1.80088 -0.00035 -0.01316 -0.05529 -0.06852 -1.86941 D77 0.15335 -0.00019 -0.01039 -0.05021 -0.06062 0.09273 D78 2.30423 -0.00069 -0.01293 -0.05696 -0.06998 2.23424 D79 2.68707 0.00097 0.01480 0.07077 0.08548 2.77255 D80 -1.61569 0.00067 0.01689 0.07095 0.08784 -1.52785 D81 0.55175 0.00046 0.01480 0.06735 0.08193 0.63368 D82 0.51674 0.00043 0.01472 0.06737 0.08205 0.59879 D83 2.49717 0.00013 0.01681 0.06755 0.08441 2.58158 D84 -1.61858 -0.00008 0.01472 0.06396 0.07850 -1.54008 D85 -1.43267 0.00039 0.01239 0.06386 0.07618 -1.35649 D86 0.54775 0.00009 0.01448 0.06404 0.07854 0.62630 D87 2.71519 -0.00012 0.01239 0.06044 0.07263 2.78783 D88 0.58684 0.00057 -0.01805 -0.00512 -0.02312 0.56372 D89 -2.51169 0.00063 -0.00415 0.00186 -0.00200 -2.51369 D90 -1.53914 -0.00006 -0.01633 -0.00711 -0.02346 -1.56260 D91 1.64552 0.00000 -0.00242 -0.00013 -0.00234 1.64318 D92 2.74992 -0.00002 -0.02046 -0.01033 -0.03097 2.71894 D93 -0.34861 0.00004 -0.00656 -0.00334 -0.00986 -0.35847 D94 -2.91128 -0.00009 0.01477 -0.00316 0.01196 -2.89931 D95 0.10259 0.00008 0.01197 0.00173 0.01386 0.11645 D96 0.18701 -0.00015 0.00078 -0.01010 -0.00910 0.17791 D97 -3.08231 0.00003 -0.00202 -0.00520 -0.00720 -3.08952 D98 2.95386 -0.00002 -0.01202 -0.00098 -0.01344 2.94041 D99 -0.10844 -0.00009 -0.01271 -0.00427 -0.01719 -0.12563 D100 -0.14608 -0.00001 0.00143 0.00573 0.00694 -0.13914 D101 3.07481 -0.00008 0.00075 0.00244 0.00319 3.07800 D102 -0.05486 0.00009 -0.00292 0.00830 0.00538 -0.04947 D103 3.01993 -0.00005 0.00050 -0.00238 -0.00210 3.01784 D104 -3.06843 -0.00009 -0.00015 0.00335 0.00340 -3.06503 D105 0.00636 -0.00024 0.00327 -0.00733 -0.00408 0.00227 D106 -0.02756 -0.00001 -0.00126 0.00022 -0.00103 -0.02860 D107 -3.05605 0.00004 -0.00386 0.00187 -0.00176 -3.05781 D108 3.03497 0.00006 -0.00063 0.00350 0.00266 3.03763 D109 0.00648 0.00011 -0.00323 0.00516 0.00193 0.00841 D110 2.88880 -0.00035 0.01426 -0.01593 -0.00215 2.88665 D111 -0.11909 -0.00009 0.00297 -0.00238 0.00038 -0.11871 D112 -0.18589 -0.00018 0.01080 -0.00510 0.00545 -0.18045 D113 3.08941 0.00008 -0.00049 0.00844 0.00797 3.09738 D114 -2.84871 0.00015 -0.01149 0.01172 0.00068 -2.84803 D115 0.16007 0.00002 -0.00082 -0.00191 -0.00254 0.15753 D116 0.17992 0.00010 -0.00896 0.00992 0.00120 0.18112 D117 -3.09449 -0.00003 0.00171 -0.00371 -0.00202 -3.09651 Item Value Threshold Converged? Maximum Force 0.003182 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.319946 0.001800 NO RMS Displacement 0.062636 0.001200 NO Predicted change in Energy=-1.045741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.350659 1.288980 1.607889 2 1 0 -0.271200 0.219703 1.274916 3 1 0 -1.392391 1.439518 2.002158 4 6 0 -0.151331 2.197635 0.398619 5 1 0 -0.497456 3.231356 0.662741 6 1 0 -0.818565 1.820782 -0.422277 7 6 0 1.278558 2.258928 -0.113147 8 1 0 1.832377 1.335221 0.204846 9 1 0 1.265561 2.275020 -1.234777 10 6 0 2.022031 3.484564 0.384965 11 1 0 1.998509 3.484437 1.509971 12 1 0 1.480606 4.403467 0.042847 13 6 0 3.460643 3.547391 -0.099977 14 1 0 3.589498 4.457788 -0.739707 15 1 0 3.686713 2.658503 -0.749325 16 6 0 4.479577 3.602297 1.034906 17 1 0 5.439552 4.029353 0.644120 18 1 0 4.118124 4.277779 1.850796 19 6 0 4.725741 2.210364 1.577010 20 1 0 3.735131 1.771711 1.858478 21 1 0 5.123351 1.584695 0.725320 22 6 0 5.727141 2.067193 2.699400 23 1 0 6.021520 0.975980 2.689933 24 1 0 6.645122 2.646646 2.398440 25 6 0 5.453668 2.409997 4.156081 26 1 0 5.741423 1.495556 4.749507 27 1 0 6.195612 3.209121 4.442875 28 6 0 4.124830 2.893338 4.712549 29 1 0 4.141247 2.677361 5.820050 30 1 0 4.100372 4.016580 4.611013 31 6 0 2.874614 2.351174 4.161050 32 6 0 2.776632 1.038225 3.679577 33 6 0 1.763421 3.203910 4.044465 34 6 0 1.675986 0.657391 2.908944 35 1 0 3.603231 0.360336 3.805895 36 6 0 0.645407 2.807426 3.315138 37 1 0 1.802487 4.195179 4.461485 38 6 0 0.637525 1.563216 2.662176 39 1 0 1.660976 -0.314447 2.447324 40 1 0 -0.167837 3.495712 3.166511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122737 0.000000 3 H 1.123973 1.809391 0.000000 4 C 1.525687 2.166675 2.164788 0.000000 5 H 2.165105 3.081558 2.409487 1.121669 0.000000 6 H 2.150192 2.396565 2.520421 1.122982 1.808340 7 C 2.560686 2.913229 3.504271 1.519948 2.168373 8 H 2.595441 2.610453 3.693282 2.171728 3.038604 9 H 3.415434 3.589501 4.270891 2.163689 2.761047 10 C 3.456268 4.087815 4.296021 2.525841 2.547368 11 H 3.216863 3.983129 3.990256 2.740944 2.647959 12 H 3.937374 4.700074 4.569245 2.766855 2.381352 13 C 4.747973 5.185604 5.693333 3.888032 4.043286 14 H 5.574709 6.076599 6.437934 4.516401 4.491568 15 H 4.871594 5.070540 5.903717 4.032463 4.453017 16 C 5.386179 5.836902 6.331919 4.880906 5.004693 17 H 6.478043 6.893767 7.431484 5.888415 5.990426 18 H 5.381631 6.005480 6.200356 4.966293 4.879555 19 C 5.159432 5.387338 6.181140 5.017429 5.400009 20 H 4.121832 4.335892 5.140279 4.173390 4.634128 21 H 5.552582 5.591641 6.641256 5.320216 5.857378 22 C 6.223879 6.436029 7.181076 6.314036 6.651982 23 H 6.470970 6.494039 7.460159 6.696764 7.189803 24 H 7.170020 7.415381 8.137310 7.098780 7.373666 25 C 6.437404 6.772932 7.242219 6.751269 6.949383 26 H 6.857543 7.060610 7.644760 7.358511 7.657562 27 H 7.387675 7.796937 8.164948 7.593602 7.686810 28 C 5.678281 6.187950 6.316609 6.113882 6.154732 29 H 6.312457 6.794704 6.835913 6.931686 6.958614 30 H 6.022477 6.682548 6.604378 6.255382 6.111092 31 C 4.248444 4.771696 4.868189 4.830715 4.937989 32 C 3.759616 3.967575 4.511709 4.547734 4.962940 33 C 3.751426 4.551437 4.152500 4.239229 4.067970 34 C 2.489767 2.579370 3.293770 3.466003 4.049021 35 H 4.618101 4.629995 5.419810 5.392767 5.910821 36 C 2.492493 3.420378 2.783471 3.084270 2.919086 37 H 4.607064 5.500801 4.883565 4.930970 4.544133 38 C 1.470794 2.134315 2.138103 2.479612 2.840530 39 H 2.705976 2.322318 3.549312 3.713786 4.518438 40 H 2.707839 3.784316 2.661426 3.057205 2.539172 6 7 8 9 10 6 H 0.000000 7 C 2.164592 0.000000 8 H 2.767047 1.122974 0.000000 9 H 2.282557 1.121820 1.810253 0.000000 10 C 3.389513 1.517581 2.165198 2.158427 0.000000 11 H 3.799636 2.157479 2.519936 3.087644 1.125252 12 H 3.488953 2.159677 3.092591 2.491758 1.120075 13 C 4.625654 2.534128 2.763668 2.779403 1.519448 14 H 5.146414 3.250847 3.705411 3.226493 2.160788 15 H 4.594156 2.522617 2.469834 2.498940 2.177190 16 C 5.776460 3.656390 3.582778 4.152472 2.544763 17 H 6.721534 4.584946 4.523607 4.902055 3.470361 18 H 5.964445 3.999496 4.073381 4.654989 2.677958 19 C 5.906628 3.839539 3.319678 4.459055 3.217857 20 H 5.093171 3.187387 2.558415 3.990027 2.835457 21 H 6.056326 3.992500 3.341203 4.381903 3.652880 22 C 7.256160 5.266600 4.682709 5.952028 4.592754 23 H 7.562162 5.656757 4.884017 6.301587 5.253740 24 H 8.021541 5.937879 5.449239 6.502157 5.111669 25 C 7.787775 5.973330 5.466365 6.827870 5.210772 26 H 8.359818 6.644193 5.996689 7.513491 6.069535 27 H 8.648460 6.770348 6.364762 7.577181 5.827630 28 C 7.207910 5.638358 5.291734 6.627852 4.847608 29 H 8.018734 6.600977 6.217936 7.629025 5.889210 30 H 7.372345 5.776648 5.634517 6.726250 4.739411 31 C 5.909972 4.563405 4.215443 5.631145 4.033644 32 C 5.510267 4.256653 3.612973 5.288087 4.172345 33 C 5.341487 4.291133 4.270764 5.383410 3.679346 34 C 4.321261 3.443241 2.792142 4.467169 3.805670 35 H 6.289883 4.936360 4.129634 5.876997 4.895279 36 C 4.133395 3.529146 3.640082 4.622745 3.307495 37 H 6.029826 4.995080 5.128277 6.035122 4.143813 38 C 3.420583 2.932125 2.741920 4.010902 3.285441 39 H 4.352234 3.650276 2.789174 4.518800 4.337761 40 H 4.013506 3.791813 4.176127 4.787071 3.540147 11 12 13 14 15 11 H 0.000000 12 H 1.807012 0.000000 13 C 2.175715 2.161901 0.000000 14 H 2.922278 2.250060 1.120125 0.000000 15 H 2.938813 2.922216 1.123780 1.801935 0.000000 16 C 2.528888 3.258816 1.526172 2.161795 2.168608 17 H 3.589904 4.021784 2.168421 2.349731 2.625521 18 H 2.288739 3.200153 2.184323 2.650010 3.093348 19 C 3.010905 4.206454 2.490060 3.421862 2.586936 20 H 2.463888 3.912229 2.657805 3.739891 2.754883 21 H 3.740232 4.656269 2.701460 3.571228 2.321976 22 C 4.162454 5.527071 3.894164 4.702331 4.050518 23 H 4.885620 6.274921 4.577537 5.458951 4.484495 24 H 4.804403 5.942009 4.146605 4.739730 4.319809 25 C 4.482682 6.056223 4.835271 5.624706 5.219856 26 H 5.334758 6.983062 5.738421 6.598262 5.984265 27 H 5.127708 6.558810 5.313378 5.933814 5.792813 28 C 3.889363 5.574812 4.901973 5.697472 5.484447 29 H 4.880520 6.590487 6.022200 6.819440 6.585107 30 H 3.783842 5.280245 4.777323 5.393131 5.545151 31 C 3.013314 4.807781 4.464383 5.382034 4.986555 32 C 3.361044 5.121556 4.587899 5.646612 4.802991 33 C 2.560785 4.187107 4.491653 5.272103 5.193933 34 C 3.170700 4.720781 4.537699 5.605105 4.629299 35 H 4.195999 5.917177 5.043163 6.119788 5.102800 36 C 2.355389 3.735344 4.487328 5.275712 5.078541 37 H 3.042205 4.435239 4.896534 5.505885 5.750149 38 C 2.621248 3.954579 4.420004 5.354017 4.704842 39 H 3.927350 5.298373 4.964004 6.053973 4.812547 40 H 2.727142 3.646732 4.882467 5.504697 5.558079 16 17 18 19 20 16 C 0.000000 17 H 1.121001 0.000000 18 H 1.119196 1.806641 0.000000 19 C 1.513919 2.165302 2.172179 0.000000 20 H 2.140915 3.078420 2.535177 1.119352 0.000000 21 H 2.140328 2.466359 3.087050 1.129128 1.801715 22 C 2.585247 2.856038 2.862823 1.510980 2.182330 23 H 3.466157 3.721172 3.902428 2.107450 2.559703 24 H 2.731681 2.538290 3.057160 2.132865 3.086280 25 C 3.480254 3.867348 3.253709 2.687255 2.939347 26 H 4.452962 4.833783 4.333404 3.406948 3.529804 27 H 3.835833 3.959160 3.489535 3.372123 3.846976 28 C 3.762118 4.423928 3.179050 3.264836 3.091220 29 H 4.885445 5.504882 4.279819 4.308492 4.084016 30 H 3.619940 4.186861 2.772605 3.585900 3.570615 31 C 3.730145 4.665188 3.255057 3.181785 2.525491 32 C 4.058173 5.025136 3.954586 3.097374 2.184748 33 C 4.073532 5.075199 3.392640 3.981307 3.273740 34 C 4.477121 5.537508 4.493432 3.672435 2.566177 35 H 4.353927 5.179825 4.408389 3.106536 2.408695 36 C 4.531240 5.622390 4.045492 4.475120 3.569448 37 H 4.388594 5.275227 3.490659 4.561261 4.047710 38 C 4.644052 5.763145 4.487957 4.279006 3.206955 39 H 5.027954 6.033058 5.242325 4.065083 3.000152 40 H 5.114055 6.171713 4.551066 5.303370 4.462767 21 22 23 24 25 21 H 0.000000 22 C 2.119990 0.000000 23 H 2.244314 1.130263 0.000000 24 H 2.498571 1.126513 1.806924 0.000000 25 C 3.544059 1.521257 2.128016 2.136556 0.000000 26 H 4.072350 2.128359 2.142489 2.769332 1.127457 27 H 4.196273 2.136157 2.844298 2.167522 1.127532 28 C 4.313651 2.702348 3.371153 3.430428 1.519567 29 H 5.302331 3.553283 4.028369 4.240018 2.136053 30 H 4.696718 3.178168 4.077574 3.639774 2.149298 31 C 4.177145 3.217759 3.736088 4.172628 2.579729 32 C 3.812264 3.274909 3.393017 4.381045 3.045544 33 C 4.992766 4.337326 4.992978 5.181790 3.776331 34 C 4.184787 4.294568 4.362698 5.376809 4.347167 35 H 3.646884 2.940865 2.733589 4.057247 2.783498 36 C 5.315469 5.172147 5.713813 6.071472 4.897398 37 H 5.639299 4.799602 5.594808 5.486823 4.075693 38 C 4.886155 5.114642 5.415996 6.110205 5.113122 39 H 4.308142 4.719052 4.553944 5.797601 4.972621 40 H 6.132542 6.083554 6.699576 6.908492 5.810279 26 27 28 29 30 26 H 0.000000 27 H 1.799059 0.000000 28 C 2.137412 2.112008 0.000000 29 H 2.259045 2.529782 1.128483 0.000000 30 H 3.011277 2.251731 1.128087 1.804702 0.000000 31 C 3.049090 3.441587 1.470079 2.112590 2.116252 32 C 3.184947 4.121266 2.515177 3.021682 3.389758 33 C 4.386348 4.450064 2.473670 3.013969 2.538256 34 C 4.540701 5.412142 3.774823 4.316518 4.478709 35 H 2.598267 3.904069 2.740472 3.116871 3.776703 36 C 5.454153 5.677845 3.750537 4.302603 3.883056 37 H 4.783946 4.502466 2.674155 3.101495 2.309660 38 C 5.514644 6.064009 4.258468 4.846601 4.669932 39 H 5.022569 6.079529 4.635915 5.145672 5.421254 40 H 6.436292 6.496516 4.602182 5.126322 4.536022 31 32 33 34 35 31 C 0.000000 32 C 1.401874 0.000000 33 C 1.405525 2.418663 0.000000 34 C 2.423506 1.396542 2.789590 0.000000 35 H 2.149524 1.076456 3.395251 2.146401 0.000000 36 C 2.427570 2.793744 1.392506 2.418623 3.870118 37 H 2.154083 3.395099 1.076125 3.865531 4.287016 38 C 2.805720 2.426210 2.422858 1.399934 3.398592 39 H 3.393422 2.143095 3.865255 1.076006 2.464428 40 H 3.399351 3.869416 2.141428 3.394421 4.945741 36 37 38 39 40 36 C 0.000000 37 H 2.139814 0.000000 38 C 1.405161 3.394389 0.000000 39 H 3.395670 4.941012 2.149240 0.000000 40 H 1.075730 2.459347 2.153486 4.287086 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): 0.7480669 0.4717343 0.3510943 Leave Link 202 at Tue Nov 10 14:42:56 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:57 2009, MaxMem= 104857600 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= 561.021723238 ECS= 6.581900238 EG= 0.708038308 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.311661784 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 655.7515132930 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 Tue Nov 10 14:42:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:42:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:57 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.649366831316911E-02 DIIS: error= 9.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.649366831316911E-02 IErMin= 1 ErrMin= 9.95D-03 ErrMax= 9.95D-03 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.95D-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=1.39D-03 MaxDP=2.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.215438386690039E-01 Delta-E= -0.015050170356 Rises=F Damp=F DIIS: error= 4.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.215438386690039E-01 IErMin= 2 ErrMin= 4.37D-03 ErrMax= 4.37D-03 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.37D-02 Coeff-Com: -0.632D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.605D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.89D-04 MaxDP=1.82D-02 DE=-1.51D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.250592350033685E-01 Delta-E= -0.003515396334 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.250592350033685E-01 IErMin= 3 ErrMin= 4.84D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 6.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: 0.193D+00-0.592D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.192D+00-0.589D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.64D-03 DE=-3.52D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.251285032878741E-01 Delta-E= -0.000069268285 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.251285032878741E-01 IErMin= 4 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.238D+00-0.624D+00 0.146D+01 Coeff: -0.759D-01 0.238D+00-0.624D+00 0.146D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.88D-04 DE=-6.93D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.251300137136923E-01 Delta-E= -0.000001510426 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.251300137136923E-01 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.645D-01 0.175D+00-0.555D+00 0.142D+01 Coeff: 0.205D-01-0.645D-01 0.175D+00-0.555D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=5.30D-05 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.251300900482647E-01 Delta-E= -0.000000076335 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.251300900482647E-01 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.113D-01-0.309D-01 0.114D+00-0.438D+00 0.135D+01 Coeff: -0.358D-02 0.113D-01-0.309D-01 0.114D+00-0.438D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=1.18D-05 DE=-7.63D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.251300930405023E-01 Delta-E= -0.000000002992 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.251300930405023E-01 IErMin= 7 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.169D-03-0.336D-03-0.269D-02 0.410D-01-0.319D+00 Coeff-Com: 0.128D+01 Coeff: -0.554D-04 0.169D-03-0.336D-03-0.269D-02 0.410D-01-0.319D+00 Coeff: 0.128D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=4.85D-06 DE=-2.99D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.251300933107359E-01 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.251300933107359E-01 IErMin= 8 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.114D-02 0.305D-02-0.924D-02 0.201D-01 0.384D-01 Coeff-Com: -0.697D+00 0.165D+01 Coeff: 0.362D-03-0.114D-02 0.305D-02-0.924D-02 0.201D-01 0.384D-01 Coeff: -0.697D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=3.90D-06 DE=-2.70D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.251300934033907E-01 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.251300934033907E-01 IErMin= 9 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 6.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.432D-03-0.116D-02 0.406D-02-0.139D-01 0.327D-01 Coeff-Com: 0.811D-01-0.747D+00 0.164D+01 Coeff: -0.138D-03 0.432D-03-0.116D-02 0.406D-02-0.139D-01 0.327D-01 Coeff: 0.811D-01-0.747D+00 0.164D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.40D-06 DE=-9.27D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.251300934279470E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.251300934279470E-01 IErMin=10 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.336D-04 0.933D-04-0.238D-03 0.511D-03 0.140D-03 Coeff-Com: 0.125D-01 0.252D-01-0.503D+00 0.147D+01 Coeff: 0.106D-04-0.336D-04 0.933D-04-0.238D-03 0.511D-03 0.140D-03 Coeff: 0.125D-01 0.252D-01-0.503D+00 0.147D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=9.97D-07 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.251300934323808E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.251300934323808E-01 IErMin=11 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 3.24D-14 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-05-0.158D-04 0.416D-04-0.136D-03 0.487D-03-0.188D-02 Coeff-Com: 0.144D-02 0.330D-01-0.810D-01-0.155D+00 0.120D+01 Coeff: 0.507D-05-0.158D-04 0.416D-04-0.136D-03 0.487D-03-0.188D-02 Coeff: 0.144D-02 0.330D-01-0.810D-01-0.155D+00 0.120D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.12D-07 DE=-4.43D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.251300934326082E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.92D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.251300934326082E-01 IErMin=12 ErrMin= 1.92D-09 ErrMax= 1.92D-09 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 3.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-06-0.355D-06 0.849D-06 0.962D-06-0.265D-04 0.195D-03 Coeff-Com: -0.480D-03-0.476D-02 0.189D-01 0.420D-02-0.267D+00 0.125D+01 Coeff: 0.128D-06-0.355D-06 0.849D-06 0.962D-06-0.265D-04 0.195D-03 Coeff: -0.480D-03-0.476D-02 0.189D-01 0.420D-02-0.267D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=2.34D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=1.77D-09 MaxDP=2.34D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.251300934326E-01 A.U. after 13 cycles Convg = 0.1774D-08 -V/T = 0.9998 KE=-1.437135224693D+02 PE=-1.108383025788D+03 EE= 5.963199048711D+02 Leave Link 502 at Tue Nov 10 14:42:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.37054575D-02 3.97576781D-02-6.99135366D-02 Cartesian Forces: Max 0.017143539 RMS 0.005300430 Leave Link 716 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 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 Tue Nov 10 14:42:58 2009, MaxMem= 104857600 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 203.2773490480 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 Tue Nov 10 14:42:58 2009, MaxMem= 104857600 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 5.877D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:42:58 2009, MaxMem= 104857600 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= -231.080959300871 Leave Link 401 at Tue Nov 10 14:43:00 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:43:01 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000243 CU -0.000121 UV -0.000233 TOTAL -230.770035 ITN= 1 MaxIt= 64 E= -230.7694386859 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7702197568 DE=-7.81D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7703266930 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7703480802 DE=-2.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7703534073 DE=-5.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7703549098 DE=-1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7703553729 DE=-4.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7703555282 DE=-1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7703555854 DE=-5.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7703556088 DE=-2.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7703556194 DE=-1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7703556247 DE=-5.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7703556276 ( 1) 0.9375759 ( 3)-0.1552330 ( 31)-0.1487275 ( 17) 0.1388139 ( 13)-0.1168004 ( 36)-0.1124700 ( 64)-0.1121497 ( 60)-0.0421496 ( 29)-0.0414251 ( 101)-0.0394943 ( 67) 0.0340052 ( 69)-0.0339610 ( 42) 0.0336777 ( 40)-0.0330118 ( 11)-0.0328993 ( 14)-0.0325509 ( 78) 0.0317141 ( 105) 0.0267174 ( 142) 0.0261216 ( 135) 0.0145325 ( 171) 0.0143688 ( 57) 0.0131229 ( 53)-0.0129221 ( 160) 0.0125586 ( 50) 0.0108067 ( 51)-0.0106051 ( 91)-0.0105622 ( 145)-0.0104965 ( 84) 0.0103795 ( 116)-0.0102065 ( 163)-0.0099258 ( 98) 0.0094075 ( 133) 0.0089180 ( 110) 0.0076495 ( 131)-0.0073164 ( 146) 0.0071575 ( 55) 0.0068267 ( 122) 0.0067811 ( 46)-0.0066918 ( 126)-0.0060820 ( 93) 0.0060319 ( 121) 0.0056087 ( 82)-0.0055902 ( 175)-0.0049550 ( 70)-0.0041147 ( 128)-0.0040625 ( 71) 0.0039521 ( 119) 0.0037322 ( 39) 0.0032854 ( 77)-0.0032204 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195827D+01 2 -0.506324D-06 0.189753D+01 3 0.129364D-06 0.349121D-07 0.189349D+01 4 0.199374D-06 -0.875311D-06 0.470879D-06 0.107842D+00 5 -0.653352D-07 -0.656451D-07 0.466037D-06 0.389349D-07 0.103707D+00 6 0.213153D-06 0.919241D-07 0.359148D-06 -0.111795D-06 -0.687710D-06 6 6 0.391562D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:43:35 2009, MaxMem= 104857600 cpu: 34.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:43:36 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433832 TIMES. Leave Link 702 at Tue Nov 10 14:43:40 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876458 KCalc= 0 KAssym= 607351 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:43:51 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.80121515D-02 5.01728769D-02-1.02118516D-01 Cartesian Forces: Max 0.019071903 RMS 0.003263637 Leave Link 716 at Tue Nov 10 14:43:51 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:52 2009, MaxMem= 104857600 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= 85.960400973 ECS= 2.333981939 EG= 0.203109240 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.497492152 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 119.7819139870 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 Tue Nov 10 14:43:52 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:43:52 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:52 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.441904294996505E-01 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.441904294996505E-01 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-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=1.08D-03 MaxDP=5.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.432279488788083E-01 Delta-E= -0.000962480621 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.432279488788083E-01 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.733D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D+00 0.173D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=9.11D-04 MaxDP=4.36D-03 DE=-9.62D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.429388963368353E-01 Delta-E= -0.000289052542 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.429388963368353E-01 IErMin= 3 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 4.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.270D+00-0.736D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.735D+00 0.147D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=7.20D-04 DE=-2.89D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.429317445175457E-01 Delta-E= -0.000007151819 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.429317445175457E-01 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.303D+00-0.669D+00 0.148D+01 Coeff: -0.110D+00 0.303D+00-0.669D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=9.38D-05 DE=-7.15D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.429315930201284E-01 Delta-E= -0.000000151497 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.429315930201284E-01 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-01-0.992D-01 0.219D+00-0.580D+00 0.142D+01 Coeff: 0.359D-01-0.992D-01 0.219D+00-0.580D+00 0.142D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=2.65D-05 DE=-1.51D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.429315844127984E-01 Delta-E= -0.000000008607 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.429315844127984E-01 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.507D-01-0.112D+00 0.311D+00-0.937D+00 0.171D+01 Coeff: -0.183D-01 0.507D-01-0.112D+00 0.311D+00-0.937D+00 0.171D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.54D-05 DE=-8.61D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.429315826541341E-01 Delta-E= -0.000000001759 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.429315826541341E-01 IErMin= 7 ErrMin= 8.12D-07 ErrMax= 8.12D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-02-0.150D-01 0.335D-01-0.990D-01 0.359D+00-0.113D+01 Coeff-Com: 0.185D+01 Coeff: 0.542D-02-0.150D-01 0.335D-01-0.990D-01 0.359D+00-0.113D+01 Coeff: 0.185D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.11D-05 DE=-1.76D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.429315822009642E-01 Delta-E= -0.000000000453 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.429315822009642E-01 IErMin= 8 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.168D-02 0.362D-02-0.675D-02-0.867D-02 0.231D+00 Coeff-Com: -0.832D+00 0.161D+01 Coeff: 0.611D-03-0.168D-02 0.362D-02-0.675D-02-0.867D-02 0.231D+00 Coeff: -0.832D+00 0.161D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=4.02D-06 DE=-4.53D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.429315821591700E-01 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.429315821591700E-01 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.128D-02-0.284D-02 0.691D-02-0.126D-01-0.307D-01 Coeff-Com: 0.211D+00-0.603D+00 0.143D+01 Coeff: -0.464D-03 0.128D-02-0.284D-02 0.691D-02-0.126D-01-0.307D-01 Coeff: 0.211D+00-0.603D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=5.17D-07 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.429315821579195E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.97D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.429315821579195E-01 IErMin=10 ErrMin= 9.97D-09 ErrMax= 9.97D-09 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.436D-03 0.970D-03-0.234D-02 0.407D-02 0.115D-01 Coeff-Com: -0.755D-01 0.223D+00-0.687D+00 0.153D+01 Coeff: 0.157D-03-0.436D-03 0.970D-03-0.234D-02 0.407D-02 0.115D-01 Coeff: -0.755D-01 0.223D+00-0.687D+00 0.153D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.32D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.429315821578058E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.429315821578058E-01 IErMin=11 ErrMin= 3.66D-09 ErrMax= 3.66D-09 EMaxC= 1.00D-01 BMatC= 1.03D-15 BMatP= 1.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.126D-03-0.283D-03 0.665D-03-0.101D-02-0.424D-02 Coeff-Com: 0.243D-01-0.713D-01 0.239D+00-0.747D+00 0.156D+01 Coeff: -0.455D-04 0.126D-03-0.283D-03 0.665D-03-0.101D-02-0.424D-02 Coeff: 0.243D-01-0.713D-01 0.239D+00-0.747D+00 0.156D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=5.51D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.71D-09 MaxDP=5.51D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.429315821578E-01 A.U. after 12 cycles Convg = 0.6714D-08 -V/T = 1.0009 KE=-4.958888979082D+01 PE=-1.690664794108D+02 EE= 9.891638679680D+01 Leave Link 502 at Tue Nov 10 14:43:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:43:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:43:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.59848072D-02 5.56889111D-02-1.18183241D-01 Cartesian Forces: Max 0.033360792 RMS 0.007536351 Leave Link 716 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 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: 0.042931582158 ONIOM: gridpoint 2 method: high system: model energy: -230.770355627573 ONIOM: gridpoint 3 method: low system: real energy: -0.025130093433 ONIOM: extrapolated energy = -230.838417303163 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.57328019D-02 3.42416439D-02-5.38488117D-02 ONIOM: Dipole moment (Debye): X= 0.1925 Y= 0.0870 Z= -0.1369 Tot= 0.2517 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.57328019D-02 3.42416439D-02-5.38488117D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001671327 -0.000509514 -0.000278338 2 1 -0.000566509 -0.000713553 -0.000244062 3 1 0.000017059 -0.000091163 -0.000289854 4 6 0.000052652 0.000035763 -0.000099877 5 1 -0.000263060 0.000251484 -0.000008816 6 1 0.000161162 0.000415226 0.000246696 7 6 -0.000389839 -0.000449268 0.000157707 8 1 -0.000083011 0.000243943 -0.000260581 9 1 0.000126416 -0.000398839 -0.000143283 10 6 0.001875673 -0.000832479 0.000266419 11 1 0.000448812 0.000964465 -0.001690149 12 1 -0.000925266 0.000965701 -0.000057480 13 6 0.001204723 -0.000705962 0.002626345 14 1 0.000393275 0.000930320 -0.000367611 15 1 -0.000166918 0.001018973 0.000216320 16 6 -0.001029192 -0.002030002 -0.000934825 17 1 0.000271410 0.000249846 0.000182452 18 1 -0.000212867 0.000314446 0.000352690 19 6 -0.000484278 0.000381222 -0.000219263 20 1 0.000183062 -0.000483074 -0.000685583 21 1 -0.000750110 0.000116790 0.000321277 22 6 0.000799716 0.001525508 -0.001124341 23 1 0.000669595 0.001013659 0.000048911 24 1 -0.000127501 -0.000099628 -0.000296349 25 6 -0.001981373 -0.001464952 0.000306395 26 1 -0.000671213 -0.000093280 -0.000050305 27 1 0.000450572 -0.000308536 0.000513046 28 6 0.000525118 0.000186114 -0.001224202 29 1 0.000036452 0.000559349 0.000345676 30 1 -0.000192608 -0.000264742 -0.000434585 31 6 0.000687911 -0.000353421 0.000105964 32 6 0.000411710 0.000177203 0.001045621 33 6 -0.000029890 -0.000465244 -0.000335653 34 6 0.000555397 -0.001362274 0.001130749 35 1 -0.000003783 -0.000182554 0.000155151 36 6 0.000407254 -0.000072843 -0.000883527 37 1 -0.000092822 -0.000053894 -0.000042486 38 6 0.000336583 0.001688136 0.001554155 39 1 0.000200718 -0.000066633 0.000238101 40 1 -0.000173699 -0.000036292 -0.000142504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626345 RMS 0.000721821 Leave Link 716 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002160074 RMS 0.000582360 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58236D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.36D-03 DEPred=-1.05D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 6.60D-01 DXNew= 5.0454D+00 1.9789D+00 Trust test= 1.30D+00 RLast= 6.60D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00026 0.00207 0.00279 0.00303 0.00454 Eigenvalues --- 0.00565 0.00955 0.01080 0.01635 0.01660 Eigenvalues --- 0.01732 0.01889 0.01979 0.02046 0.02305 Eigenvalues --- 0.02342 0.02443 0.02493 0.02617 0.03121 Eigenvalues --- 0.03253 0.03531 0.03579 0.03677 0.04177 Eigenvalues --- 0.04466 0.04542 0.04570 0.04676 0.04772 Eigenvalues --- 0.04818 0.05044 0.05081 0.05286 0.05481 Eigenvalues --- 0.06305 0.06619 0.07384 0.07884 0.08266 Eigenvalues --- 0.08356 0.08593 0.08700 0.08872 0.09134 Eigenvalues --- 0.09624 0.10265 0.10372 0.10415 0.11011 Eigenvalues --- 0.12152 0.12184 0.12554 0.12585 0.13384 Eigenvalues --- 0.13470 0.13961 0.14625 0.15862 0.15906 Eigenvalues --- 0.15947 0.15967 0.17467 0.20807 0.21395 Eigenvalues --- 0.21901 0.22119 0.22252 0.22746 0.23296 Eigenvalues --- 0.23985 0.24505 0.24823 0.26762 0.27254 Eigenvalues --- 0.27763 0.27979 0.28419 0.28815 0.30061 Eigenvalues --- 0.30507 0.32573 0.34125 0.36702 0.36933 Eigenvalues --- 0.37067 0.37202 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37308 0.37437 0.37483 Eigenvalues --- 0.37798 0.39787 0.41194 0.44196 0.46013 Eigenvalues --- 0.47315 0.49719 0.56988 0.639801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.53755030D-04. DIIS coeffs: 3.13641 -2.13641 Maximum step size ( 3.000) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.14640132 RMS(Int)= 0.10810055 Iteration 2 RMS(Cart)= 0.10540796 RMS(Int)= 0.04239061 Iteration 3 RMS(Cart)= 0.05752607 RMS(Int)= 0.00466148 Iteration 4 RMS(Cart)= 0.00397557 RMS(Int)= 0.00327003 Iteration 5 RMS(Cart)= 0.00003722 RMS(Int)= 0.00326998 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00326998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12167 0.00071 0.00346 0.00254 0.00601 2.12767 R2 2.12400 -0.00013 0.00045 -0.00073 -0.00028 2.12372 R3 2.88313 0.00161 -0.00144 0.00091 0.00106 2.88419 R4 2.77940 0.00182 -0.00481 -0.00341 -0.01147 2.76793 R5 2.11965 0.00031 -0.00012 -0.00030 -0.00043 2.11922 R6 2.12213 -0.00042 -0.00059 -0.00379 -0.00438 2.11775 R7 2.87229 0.00112 -0.00463 -0.00011 -0.00249 2.86980 R8 2.12211 -0.00032 0.00290 0.00263 0.00553 2.12764 R9 2.11993 0.00014 -0.00112 -0.00225 -0.00337 2.11656 R10 2.86781 0.00181 0.00172 0.01020 0.01650 2.88431 R11 2.12642 -0.00170 -0.00020 -0.00261 -0.00281 2.12361 R12 2.11664 0.00126 0.00205 0.00255 0.00460 2.12123 R13 2.87134 -0.00045 -0.00019 -0.00179 0.00037 2.87171 R14 2.11673 0.00101 0.00783 0.00972 0.01755 2.13428 R15 2.12364 -0.00096 0.00068 -0.00108 -0.00040 2.12323 R16 2.88405 -0.00216 0.00183 -0.01167 -0.00746 2.87658 R17 2.11838 0.00026 0.00229 0.00237 0.00466 2.12305 R18 2.11497 0.00052 0.00169 0.00109 0.00278 2.11776 R19 2.86089 -0.00121 0.00287 -0.00508 -0.00518 2.85571 R20 2.11527 -0.00015 0.00141 -0.00017 0.00124 2.11651 R21 2.13374 -0.00057 0.00055 -0.00073 -0.00018 2.13356 R22 2.85534 -0.00013 -0.00676 -0.00432 -0.00898 2.84636 R23 2.13589 -0.00080 0.00256 0.00047 0.00304 2.13892 R24 2.12880 -0.00008 -0.00160 -0.00222 -0.00383 2.12497 R25 2.87476 0.00066 -0.00185 0.00184 0.00088 2.87564 R26 2.13059 -0.00012 -0.00015 -0.00168 -0.00183 2.12876 R27 2.13073 0.00021 0.00139 0.00091 0.00230 2.13303 R28 2.87157 -0.00101 -0.00009 -0.00565 -0.00539 2.86618 R29 2.13252 0.00023 0.00013 -0.00056 -0.00042 2.13210 R30 2.13178 -0.00022 0.00303 0.00016 0.00319 2.13497 R31 2.77805 -0.00123 0.00042 -0.00456 -0.00800 2.77004 R32 2.64916 -0.00051 0.00159 0.00101 -0.00030 2.64886 R33 2.65606 -0.00014 0.00072 -0.00198 -0.00018 2.65588 R34 2.63908 0.00017 0.00177 -0.00101 -0.00238 2.63671 R35 2.03421 0.00013 0.00038 0.00024 0.00061 2.03482 R36 2.63146 -0.00059 0.00054 0.00013 0.00019 2.63165 R37 2.03358 -0.00007 0.00033 -0.00009 0.00023 2.03381 R38 2.64549 0.00199 -0.00186 -0.00088 -0.00302 2.64247 R39 2.03336 -0.00004 0.00052 0.00037 0.00089 2.03424 R40 2.65537 -0.00121 0.00064 -0.00250 -0.00341 2.65196 R41 2.03283 0.00013 0.00024 0.00034 0.00058 2.03341 A1 1.87254 -0.00037 0.00134 -0.00073 -0.00060 1.87194 A2 1.89959 0.00083 -0.00337 0.00170 0.00131 1.90090 A3 1.92049 0.00042 -0.00021 0.00500 0.00346 1.92396 A4 1.89584 -0.00028 0.00586 0.00661 0.01462 1.91046 A5 1.92441 0.00072 -0.00428 0.00093 0.00340 1.92782 A6 1.94908 -0.00129 0.00076 -0.01300 -0.02133 1.92775 A7 1.89855 -0.00038 0.00187 0.00087 0.00732 1.90587 A8 1.87748 -0.00057 0.00783 0.00675 0.01397 1.89146 A9 1.99741 0.00170 -0.01533 -0.02236 -0.04372 1.95370 A10 1.87345 0.00012 -0.00272 -0.00742 -0.01125 1.86220 A11 1.90966 -0.00067 0.00263 0.00967 0.00987 1.91953 A12 1.90325 -0.00027 0.00640 0.01302 0.02529 1.92854 A13 1.91287 -0.00006 0.00297 0.00656 0.00700 1.91986 A14 1.90321 0.00001 0.00270 0.00825 0.01448 1.91769 A15 1.96377 0.00017 -0.00706 -0.00538 -0.01453 1.94924 A16 1.87616 -0.00014 0.00307 0.00065 0.00329 1.87944 A17 1.90685 0.00007 -0.00280 -0.00594 -0.00537 1.90148 A18 1.89892 -0.00007 0.00161 -0.00393 -0.00433 1.89458 A19 1.89423 -0.00001 -0.00970 0.00360 -0.00425 1.88998 A20 1.90234 -0.00036 -0.00719 -0.01085 -0.02271 1.87964 A21 1.97412 0.00139 0.00332 -0.01211 -0.00548 1.96865 A22 1.87063 -0.00005 0.00214 -0.00455 -0.00205 1.86859 A23 1.91653 -0.00101 0.01918 0.02681 0.04202 1.95855 A24 1.90314 -0.00002 -0.00777 -0.00280 -0.00888 1.89427 A25 1.90160 0.00024 -0.01071 -0.01893 -0.02521 1.87639 A26 1.92003 0.00015 0.00846 0.01042 0.01717 1.93720 A27 1.97826 -0.00031 0.01197 0.03299 0.03837 2.01663 A28 1.86474 -0.00012 -0.00490 -0.01084 -0.01638 1.84836 A29 1.89510 0.00013 -0.01030 -0.02320 -0.03449 1.86061 A30 1.90057 -0.00008 0.00448 0.00657 0.01444 1.91501 A31 1.90309 0.00003 -0.00173 -0.00734 -0.00919 1.89390 A32 1.92643 0.00007 -0.00623 0.00203 -0.00639 1.92004 A33 1.91958 -0.00003 0.01149 0.01208 0.02694 1.94652 A34 1.87630 -0.00008 -0.00409 -0.00716 -0.01080 1.86550 A35 1.91330 0.00003 -0.00200 -0.00508 -0.00579 1.90751 A36 1.92451 -0.00003 0.00218 0.00479 0.00370 1.92821 A37 1.88225 0.00050 -0.00959 -0.01342 -0.02726 1.85499 A38 1.87196 0.00062 0.00163 -0.00090 0.00072 1.87268 A39 2.04977 -0.00188 0.00054 -0.01779 -0.00978 2.03999 A40 1.85893 -0.00064 0.00626 0.00621 0.01329 1.87222 A41 1.94186 0.00092 0.00093 0.02711 0.02472 1.96657 A42 1.84878 0.00054 0.00143 0.00043 0.00056 1.84934 A43 1.83162 0.00030 0.00332 0.00565 0.00826 1.83987 A44 1.86803 0.00010 0.00819 0.00733 0.02279 1.89082 A45 2.17827 -0.00054 -0.01786 -0.01740 -0.04677 2.13150 A46 1.85681 -0.00032 0.00084 -0.00404 -0.00472 1.85209 A47 1.84668 0.00028 0.00085 -0.00572 0.00004 1.84672 A48 1.86126 0.00017 0.00659 0.01462 0.02320 1.88447 A49 1.84975 0.00068 0.00803 0.02183 0.02970 1.87945 A50 1.85978 -0.00057 0.00032 -0.00088 0.00586 1.86564 A51 2.18896 0.00026 -0.01368 -0.02781 -0.05290 2.13606 A52 1.84732 -0.00001 0.00400 0.00430 0.00677 1.85409 A53 1.86338 -0.00028 0.00297 0.00585 0.01628 1.87966 A54 1.83056 -0.00013 0.00085 0.00058 0.00067 1.83123 A55 1.86063 0.00063 -0.00001 0.00191 0.00438 1.86501 A56 1.87833 -0.00086 -0.00266 0.00939 0.00870 1.88703 A57 2.08175 0.00065 -0.00722 -0.03478 -0.04966 2.03209 A58 1.85377 0.00001 0.00320 0.00614 0.00824 1.86201 A59 1.88595 -0.00071 0.00652 0.00860 0.02119 1.90714 A60 1.89126 0.00022 0.00133 0.01254 0.01195 1.90322 A61 2.13375 0.00025 -0.00101 -0.01542 -0.01826 2.11550 A62 2.07113 -0.00067 0.00253 0.01112 0.01100 2.08212 A63 2.07656 0.00042 -0.00251 0.00260 0.00277 2.07932 A64 2.09440 -0.00050 0.00164 -0.00130 -0.00239 2.09201 A65 2.08958 0.00031 -0.00012 0.00003 0.00133 2.09091 A66 2.09234 0.00018 -0.00130 0.00029 -0.00013 2.09221 A67 2.10070 0.00035 0.00148 -0.00107 -0.00006 2.10064 A68 2.09211 -0.00009 -0.00112 0.00043 -0.00041 2.09170 A69 2.08792 -0.00029 -0.00009 0.00065 0.00051 2.08843 A70 2.10069 -0.00028 0.00106 -0.00110 0.00042 2.10111 A71 2.08751 -0.00018 -0.00199 -0.00153 -0.00404 2.08347 A72 2.09259 0.00044 0.00046 0.00243 0.00266 2.09525 A73 2.09439 -0.00019 0.00125 -0.00084 -0.00313 2.09127 A74 2.09112 0.00025 -0.00225 0.00047 -0.00041 2.09071 A75 2.09220 -0.00008 0.00107 -0.00013 0.00273 2.09493 A76 2.09913 0.00139 -0.00409 -0.00209 -0.01505 2.08408 A77 2.09666 -0.00154 0.00520 -0.00034 0.01065 2.10731 A78 2.07929 0.00012 -0.00146 0.00294 0.00419 2.08348 D1 2.87943 -0.00044 -0.03226 -0.13350 -0.16513 2.71430 D2 0.85538 -0.00009 -0.03417 -0.12882 -0.16325 0.69213 D3 -1.26225 -0.00043 -0.03816 -0.13583 -0.17685 -1.43910 D4 0.84597 -0.00030 -0.03524 -0.13720 -0.17328 0.67269 D5 -1.17808 0.00006 -0.03714 -0.13251 -0.17140 -1.34948 D6 2.98748 -0.00029 -0.04114 -0.13952 -0.18500 2.80248 D7 -1.28008 -0.00019 -0.03432 -0.13448 -0.17353 -1.45361 D8 2.97905 0.00017 -0.03622 -0.12979 -0.17164 2.80741 D9 0.86142 -0.00017 -0.04022 -0.13680 -0.18524 0.67618 D10 0.23448 -0.00021 0.00226 0.06157 0.06295 0.29744 D11 -3.04470 -0.00048 -0.00089 0.06611 0.06143 -2.98327 D12 2.29662 0.00003 0.00115 0.06431 0.06645 2.36307 D13 -0.98257 -0.00024 -0.00200 0.06885 0.06493 -0.91764 D14 -1.87707 -0.00069 0.00616 0.06464 0.07298 -1.80409 D15 1.12693 -0.00096 0.00301 0.06918 0.07146 1.19839 D16 0.40365 -0.00003 -0.08304 -0.33428 -0.41967 -0.01602 D17 2.45303 -0.00022 -0.07611 -0.32494 -0.40293 2.05010 D18 -1.72166 -0.00019 -0.07679 -0.32771 -0.40798 -2.12964 D19 2.53912 0.00016 -0.08947 -0.34155 -0.43319 2.10592 D20 -1.69468 -0.00004 -0.08254 -0.33221 -0.41646 -2.11114 D21 0.41381 -0.00001 -0.08322 -0.33498 -0.42151 -0.00770 D22 -1.69975 -0.00023 -0.08762 -0.33752 -0.42614 -2.12589 D23 0.34964 -0.00042 -0.08068 -0.32818 -0.40940 -0.05977 D24 2.45813 -0.00040 -0.08137 -0.33095 -0.41446 2.04367 D25 0.99353 0.00000 0.00557 -0.04371 -0.04142 0.95211 D26 -1.03828 0.00027 0.01244 -0.03436 -0.02469 -1.06297 D27 3.12485 -0.00037 0.02529 -0.01503 0.00559 3.13044 D28 -1.13519 -0.00009 0.00855 -0.04425 -0.03697 -1.17216 D29 3.11619 0.00018 0.01542 -0.03491 -0.02023 3.09595 D30 0.99613 -0.00046 0.02826 -0.01557 0.01004 1.00618 D31 3.10448 0.00008 0.00552 -0.03948 -0.03548 3.06900 D32 1.07267 0.00035 0.01239 -0.03014 -0.01875 1.05393 D33 -1.04738 -0.00029 0.02524 -0.01080 0.01153 -1.03585 D34 2.04579 0.00039 0.14783 0.46144 0.60657 2.65236 D35 0.00702 0.00032 0.15512 0.47961 0.63136 0.63838 D36 -2.12537 0.00053 0.13508 0.44023 0.56931 -1.55607 D37 -2.11859 0.00060 0.15129 0.47709 0.62820 -1.49040 D38 2.12582 0.00052 0.15858 0.49525 0.65299 2.77881 D39 -0.00657 0.00073 0.13854 0.45588 0.59093 0.58436 D40 -0.07381 -0.00006 0.16036 0.48533 0.64486 0.57105 D41 -2.11258 -0.00013 0.16764 0.50349 0.66965 -1.44293 D42 2.03821 0.00008 0.14761 0.46411 0.60760 2.64581 D43 -2.76958 -0.00008 -0.02120 0.06709 0.04548 -2.72409 D44 -0.71221 -0.00012 -0.03094 0.05514 0.02336 -0.68885 D45 1.41512 -0.00012 -0.02467 0.07050 0.04190 1.45703 D46 -0.65390 0.00011 -0.03420 0.04819 0.01325 -0.64065 D47 1.40347 0.00008 -0.04395 0.03624 -0.00887 1.39460 D48 -2.75238 0.00007 -0.03767 0.05161 0.00967 -2.74271 D49 1.37042 -0.00001 -0.04321 0.02624 -0.01709 1.35333 D50 -2.85540 -0.00004 -0.05295 0.01429 -0.03921 -2.89461 D51 -0.72807 -0.00004 -0.04668 0.02966 -0.02067 -0.74873 D52 -0.94679 0.00001 -0.06150 -0.16732 -0.22677 -1.17356 D53 1.04930 -0.00019 -0.05810 -0.16711 -0.22424 0.82507 D54 3.12657 -0.00023 -0.05466 -0.17869 -0.22921 2.89735 D55 -3.03909 -0.00003 -0.06522 -0.16260 -0.22853 3.01557 D56 -1.04299 -0.00023 -0.06183 -0.16239 -0.22600 -1.26899 D57 1.03427 -0.00027 -0.05838 -0.17397 -0.23097 0.80330 D58 1.18169 0.00006 -0.06031 -0.15362 -0.21404 0.96765 D59 -3.10540 -0.00014 -0.05692 -0.15340 -0.21151 2.96627 D60 -1.02814 -0.00018 -0.05347 -0.16498 -0.21648 -1.24462 D61 -2.80088 -0.00005 0.03947 0.20025 0.23498 -2.56590 D62 -0.83255 -0.00023 0.04526 0.20128 0.24324 -0.58930 D63 1.35420 -0.00034 0.04847 0.21588 0.26075 1.61495 D64 1.30186 -0.00002 0.05165 0.20945 0.25925 1.56112 D65 -3.01299 -0.00020 0.05744 0.21048 0.26752 -2.74547 D66 -0.82624 -0.00031 0.06065 0.22508 0.28502 -0.54122 D67 -0.71134 -0.00002 0.04299 0.18830 0.23026 -0.48108 D68 1.25699 -0.00020 0.04878 0.18932 0.23852 1.49551 D69 -2.83945 -0.00032 0.05199 0.20393 0.25603 -2.58342 D70 2.22415 -0.00002 -0.07454 -0.33449 -0.41442 1.80973 D71 -2.09690 0.00002 -0.06640 -0.32042 -0.39049 -2.48739 D72 0.04462 -0.00054 -0.07604 -0.34299 -0.42449 -0.37988 D73 0.10274 -0.00032 -0.06643 -0.32372 -0.39208 -0.28934 D74 2.06488 -0.00028 -0.05828 -0.30965 -0.36815 1.69673 D75 -2.07679 -0.00084 -0.06793 -0.33223 -0.40215 -2.47894 D76 -1.86941 -0.00016 -0.07060 -0.32296 -0.39697 -2.26638 D77 0.09273 -0.00012 -0.06245 -0.30889 -0.37304 -0.28031 D78 2.23424 -0.00069 -0.07210 -0.33147 -0.40704 1.82720 D79 2.77255 0.00130 0.08806 0.27841 0.36290 3.13544 D80 -1.52785 0.00121 0.09050 0.29072 0.37864 -1.14921 D81 0.63368 0.00124 0.08441 0.28993 0.36559 0.99927 D82 0.59879 0.00036 0.08453 0.26328 0.34714 0.94593 D83 2.58158 0.00028 0.08697 0.27560 0.36289 2.94447 D84 -1.54008 0.00031 0.08088 0.27480 0.34984 -1.19024 D85 -1.35649 0.00054 0.07848 0.25581 0.33244 -1.02405 D86 0.62630 0.00046 0.08092 0.26813 0.34819 0.97448 D87 2.78783 0.00049 0.07483 0.26733 0.33514 3.12297 D88 0.56372 0.00115 -0.02382 -0.04308 -0.06657 0.49715 D89 -2.51369 0.00106 -0.00206 -0.01215 -0.00987 -2.52356 D90 -1.56260 0.00042 -0.02417 -0.02764 -0.05423 -1.61682 D91 1.64318 0.00034 -0.00242 0.00329 0.00248 1.64566 D92 2.71894 0.00066 -0.03191 -0.04568 -0.08174 2.63720 D93 -0.35847 0.00057 -0.01015 -0.01474 -0.02503 -0.38350 D94 -2.89931 0.00022 0.01233 0.02562 0.04502 -2.85429 D95 0.11645 0.00017 0.01428 0.01673 0.03464 0.15109 D96 0.17791 0.00026 -0.00938 -0.00511 -0.01130 0.16661 D97 -3.08952 0.00021 -0.00742 -0.01400 -0.02168 -3.11120 D98 2.94041 -0.00044 -0.01385 -0.02247 -0.04414 2.89627 D99 -0.12563 -0.00008 -0.01771 -0.02277 -0.04477 -0.17040 D100 -0.13914 -0.00052 0.00715 0.00813 0.01218 -0.12696 D101 3.07800 -0.00016 0.00329 0.00783 0.01155 3.08955 D102 -0.04947 0.00016 0.00555 -0.00151 0.00385 -0.04562 D103 3.01784 -0.00018 -0.00216 -0.00447 -0.00973 3.00811 D104 -3.06503 0.00020 0.00350 0.00742 0.01413 -3.05090 D105 0.00227 -0.00014 -0.00421 0.00446 0.00055 0.00283 D106 -0.02860 0.00016 -0.00107 -0.00446 -0.00566 -0.03426 D107 -3.05781 0.00035 -0.00182 0.00062 0.00212 -3.05570 D108 3.03763 -0.00019 0.00274 -0.00416 -0.00508 3.03255 D109 0.00841 0.00000 0.00199 0.00092 0.00270 0.01111 D110 2.88665 -0.00082 -0.00221 0.00949 0.00157 2.88822 D111 -0.11871 -0.00042 0.00039 0.00524 0.00253 -0.11618 D112 -0.18045 -0.00046 0.00561 0.01262 0.01552 -0.16492 D113 3.09738 -0.00006 0.00821 0.00838 0.01649 3.11387 D114 -2.84803 0.00040 0.00070 -0.00626 0.00130 -2.84673 D115 0.15753 0.00024 -0.00262 -0.00216 -0.00173 0.15580 D116 0.18112 0.00023 0.00124 -0.01131 -0.00670 0.17442 D117 -3.09651 0.00007 -0.00208 -0.00721 -0.00973 -3.10624 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 1.489471 0.001800 NO RMS Displacement 0.272125 0.001200 NO Predicted change in Energy=-4.031908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.354775 1.307846 1.672040 2 1 0 -0.358305 0.211575 1.415403 3 1 0 -1.388187 1.570388 2.027169 4 6 0 -0.030380 2.109322 0.414327 5 1 0 -0.446775 3.145262 0.519570 6 1 0 -0.559924 1.635997 -0.452525 7 6 0 1.464171 2.174836 0.153035 8 1 0 2.021078 1.625099 0.962536 9 1 0 1.702457 1.677522 -0.821837 10 6 0 1.964431 3.615791 0.098155 11 1 0 1.655754 4.132614 1.047084 12 1 0 1.431490 4.130088 -0.745347 13 6 0 3.461180 3.710467 -0.146990 14 1 0 3.657940 4.689941 -0.673762 15 1 0 3.805100 2.906772 -0.852820 16 6 0 4.332394 3.705166 1.101256 17 1 0 5.309059 4.203670 0.856718 18 1 0 3.849348 4.314017 1.908636 19 6 0 4.597415 2.298783 1.586540 20 1 0 3.613260 1.898007 1.940424 21 1 0 4.905564 1.686571 0.689345 22 6 0 5.694831 2.124653 2.603438 23 1 0 6.149695 1.111534 2.384762 24 1 0 6.499055 2.880764 2.388981 25 6 0 5.421249 2.141904 4.100266 26 1 0 5.457485 1.077415 4.467046 27 1 0 6.290558 2.672907 4.586487 28 6 0 4.185638 2.791924 4.692855 29 1 0 4.243887 2.647370 5.810297 30 1 0 4.249859 3.904269 4.505886 31 6 0 2.893016 2.299211 4.208025 32 6 0 2.742637 0.982673 3.750946 33 6 0 1.823897 3.199987 4.063736 34 6 0 1.627693 0.635434 2.987306 35 1 0 3.544543 0.276011 3.881452 36 6 0 0.689845 2.836491 3.341825 37 1 0 1.909286 4.199472 4.453670 38 6 0 0.631245 1.579509 2.720556 39 1 0 1.579641 -0.341005 2.536687 40 1 0 -0.088608 3.559130 3.169608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125915 0.000000 3 H 1.123826 1.811432 0.000000 4 C 1.526250 2.170514 2.176087 0.000000 5 H 2.170887 3.068691 2.374730 1.121442 0.000000 6 H 2.159524 2.357707 2.615188 1.120662 1.798791 7 C 2.523412 2.961315 3.466076 1.518633 2.174348 8 H 2.499744 2.804390 3.572048 2.177954 2.932134 9 H 3.253965 3.376535 4.204807 2.171929 2.927940 10 C 3.630763 4.326538 4.375479 2.519659 2.492569 11 H 3.523083 4.423420 4.097700 2.708715 2.381966 12 H 4.123051 4.819435 4.710572 2.750527 2.469367 13 C 4.862404 5.410341 5.729160 3.881976 4.004482 14 H 5.748325 6.367935 6.518439 4.631116 4.545191 15 H 5.122113 5.453702 6.086912 4.117340 4.474234 16 C 5.295517 5.857178 6.175731 4.695997 4.846887 17 H 6.413234 6.954709 7.290901 5.752531 5.862041 18 H 5.173751 5.897259 5.913825 4.705946 4.663922 19 C 5.051084 5.380045 6.045837 4.777704 5.224826 20 H 4.020650 4.346612 5.012917 3.955975 4.478656 21 H 5.364726 5.514625 6.435415 4.961642 5.550147 22 C 6.175144 6.458464 7.128004 6.129476 6.565323 23 H 6.546346 6.641058 7.560297 6.562889 7.150413 24 H 7.068455 7.422655 8.003536 6.864976 7.197862 25 C 6.320949 6.658672 7.140923 6.580841 6.947073 26 H 6.453489 6.624622 7.284178 6.899712 7.397219 27 H 7.383621 7.766680 8.168769 7.594657 7.883819 28 C 5.651828 6.168250 6.298060 6.045375 6.245031 29 H 6.329865 6.813837 6.869659 6.904734 7.088160 30 H 5.997895 6.665002 6.586243 6.187336 6.206865 31 C 4.238181 4.767395 4.859631 4.793167 5.047248 32 C 3.744536 3.957929 4.514480 4.482409 5.029009 33 C 3.747936 4.550416 4.137715 4.236282 4.209521 34 C 2.472295 2.568020 3.300233 3.397319 4.085631 35 H 4.599007 4.617117 5.426380 5.306794 5.955290 36 C 2.493225 3.420512 2.765783 3.101249 3.058164 37 H 4.607054 5.502396 4.865524 4.944424 4.705266 38 C 1.464727 2.133982 2.135176 2.457060 2.908273 39 H 2.684826 2.306135 3.566656 3.619487 4.508790 40 H 2.716954 3.788944 2.636127 3.113986 2.705970 6 7 8 9 10 6 H 0.000000 7 C 2.180369 0.000000 8 H 2.943482 1.125899 0.000000 9 H 2.292703 1.120035 1.813355 0.000000 10 C 3.255027 1.526311 2.170995 2.161459 0.000000 11 H 3.659392 2.160769 2.535398 3.085859 1.123767 12 H 3.204990 2.152015 3.088600 2.468674 1.122507 13 C 4.534981 2.536972 2.766533 2.771532 1.519644 14 H 5.212091 3.438309 3.840579 3.594510 2.148866 15 H 4.563829 2.650929 2.849726 2.435800 2.189778 16 C 5.534481 3.386406 3.112573 3.837473 2.573218 17 H 6.538503 4.403919 4.179839 4.712382 3.479591 18 H 5.673495 3.653396 3.386438 4.360703 2.705231 19 C 5.585267 3.447828 2.735095 3.816677 3.298849 20 H 4.817709 2.808911 1.888330 3.365987 3.010544 21 H 5.583725 3.516990 2.898046 3.541701 3.566743 22 C 6.978513 4.889323 4.054451 5.279345 4.734534 23 H 7.303714 5.297674 4.396812 5.511855 5.386679 24 H 7.710563 5.554084 4.864537 5.896142 5.133319 25 C 7.533809 5.589292 4.655492 6.186450 5.489884 26 H 7.792522 5.980098 4.938668 6.514034 6.142636 27 H 8.567142 6.572487 5.697314 7.161804 6.304723 28 C 7.094466 5.328897 4.467894 6.149789 5.169505 29 H 7.957538 6.320975 5.430166 7.168311 6.225939 30 H 7.270825 5.449615 4.766278 6.311282 4.973378 31 C 5.838097 4.301164 3.427522 5.206097 4.414372 32 C 5.385435 4.000086 2.951032 4.740795 4.569660 33 C 5.340906 4.058808 3.483762 5.118738 3.989796 34 C 4.197527 3.229487 2.287768 3.949824 4.164506 35 H 6.122056 4.672748 3.558238 5.241988 5.288121 36 C 4.171354 3.347499 2.983398 4.438995 3.571172 37 H 6.061282 4.774174 4.339114 5.850981 4.394796 38 C 3.389767 2.764117 2.241506 3.702115 3.577823 39 H 4.173927 3.467648 2.557026 3.920360 4.663768 40 H 4.128005 3.664301 3.614197 4.762352 3.694862 11 12 13 14 15 11 H 0.000000 12 H 1.806407 0.000000 13 C 2.205354 2.157256 0.000000 14 H 2.698272 2.296876 1.129412 0.000000 15 H 3.119618 2.672466 1.123567 1.798168 0.000000 16 C 2.711098 3.464931 1.522222 2.139009 2.175750 17 H 3.658952 4.196137 2.159939 2.303263 2.620374 18 H 2.363691 3.594926 2.177280 2.616627 3.099668 19 C 3.508179 4.337563 2.507789 3.421873 2.635885 20 H 3.102154 4.117726 2.768653 3.825031 2.976008 21 H 4.083181 4.483113 2.623329 3.526309 2.253483 22 C 4.771613 5.780329 3.881862 4.633537 4.016032 23 H 5.577796 6.416440 4.515787 5.326200 4.382002 24 H 5.179323 6.088106 4.043296 4.552521 4.215133 25 C 5.240592 6.584149 4.933705 5.691493 5.265931 26 H 5.956806 7.259234 5.675167 6.535795 5.863267 27 H 6.011616 7.359509 5.611392 6.218466 5.984836 28 C 4.635667 6.240997 4.979223 5.716775 5.559902 29 H 5.620728 7.285911 6.101809 6.823376 6.682586 30 H 4.329530 5.964029 4.723222 5.272229 5.468870 31 C 3.857944 5.479422 4.613092 5.489312 5.178145 32 C 4.291190 5.642869 4.811556 5.844626 5.101534 33 C 3.162002 4.913893 4.546592 5.294107 5.308829 34 C 3.999440 5.117011 4.758289 5.827894 4.964539 35 H 5.145343 6.381706 5.294411 6.343943 5.422373 36 C 2.806911 4.350678 4.540481 5.326331 5.225400 37 H 3.416662 5.221386 4.879915 5.439569 5.781351 38 C 3.220012 4.377023 4.557668 5.509725 4.960242 39 H 4.715716 5.548366 5.211213 6.319551 5.195140 40 H 2.806562 4.238344 4.860424 5.485148 5.636175 16 17 18 19 20 16 C 0.000000 17 H 1.123467 0.000000 18 H 1.120668 1.802627 0.000000 19 C 1.511175 2.160480 2.173596 0.000000 20 H 2.118297 3.060431 2.427726 1.120007 0.000000 21 H 2.138439 2.554723 3.083137 1.129034 1.811063 22 C 2.571149 2.742656 2.946502 1.506229 2.196336 23 H 3.417147 3.550055 3.971673 2.110993 2.692485 24 H 2.651847 2.348191 3.050556 2.144493 3.081368 25 C 3.552950 3.845006 3.462974 2.649931 2.827230 26 H 4.415818 4.778072 4.427997 3.244807 3.233938 27 H 4.128777 4.149428 3.977893 3.465023 3.843182 28 C 3.708791 4.239228 3.190883 3.172056 2.950014 29 H 4.827197 5.300435 4.261024 4.252837 3.991886 30 H 3.411445 3.811558 2.659700 3.349770 3.318424 31 C 3.701423 4.549229 3.203311 3.126845 2.412827 32 C 4.118271 5.033677 3.964438 3.139586 2.207671 33 C 3.914595 4.841353 3.160375 3.826365 3.066827 34 C 4.505092 5.551952 4.430717 3.680777 2.575370 35 H 4.484340 5.262038 4.504487 3.235238 2.530451 36 C 4.363818 5.420523 3.770885 4.317320 3.375060 37 H 4.165870 4.949398 3.202211 4.365672 3.810075 38 C 4.564982 5.678209 4.300341 4.187344 3.098784 39 H 5.099962 6.114321 5.216823 4.120463 3.082906 40 H 4.883101 5.907597 4.203261 5.104252 4.239582 21 22 23 24 25 21 H 0.000000 22 C 2.116272 0.000000 23 H 2.180130 1.131870 0.000000 24 H 2.618028 1.124487 1.803398 0.000000 25 C 3.479603 1.521722 2.129612 2.153155 0.000000 26 H 3.866097 2.150831 2.194589 2.941987 1.126489 27 H 4.251915 2.141952 2.702836 2.217140 1.128749 28 C 4.215233 2.662439 3.465331 3.266133 1.516715 29 H 5.252152 3.558429 4.210129 4.104346 2.136793 30 H 4.462523 2.978974 3.988472 3.253879 2.154672 31 C 4.099608 3.233472 3.916736 4.080520 2.535414 32 C 3.814069 3.366948 3.673024 4.423615 2.939524 33 C 4.813898 4.274686 5.088528 4.976325 3.749909 34 C 4.138834 4.348188 4.586745 5.397190 4.230745 35 H 3.745878 3.110392 3.118493 4.212048 2.655459 36 C 5.111775 5.108993 5.805291 5.887002 4.841887 37 H 5.427936 4.696657 5.638865 5.202683 4.085629 38 C 4.733612 5.094193 5.548427 6.019502 5.016376 39 H 4.311090 4.797782 4.797743 5.882367 4.834001 40 H 5.882171 5.985519 6.747083 6.668348 5.764823 26 27 28 29 30 26 H 0.000000 27 H 1.803850 0.000000 28 C 2.146655 2.110964 0.000000 29 H 2.396227 2.384791 1.128258 0.000000 30 H 3.074243 2.384785 1.129776 1.811441 0.000000 31 C 2.852434 3.438921 1.465843 2.124463 2.122723 32 C 2.809301 4.017806 2.498566 3.043993 3.373036 33 C 4.227402 4.527929 2.477928 3.035163 2.564527 34 C 4.129441 5.333947 3.755320 4.342998 4.457254 35 H 2.155114 3.712518 2.720146 3.135741 3.748552 36 C 5.204888 5.739681 3.748044 4.331321 3.894725 37 H 4.726218 4.641507 2.687039 3.114453 2.359693 38 C 5.157026 6.058469 4.241889 4.872167 4.656852 39 H 4.558055 5.956348 4.610371 5.171568 5.387963 40 H 6.213003 6.594445 4.601963 5.155100 4.552697 31 32 33 34 35 31 C 0.000000 32 C 1.401716 0.000000 33 C 1.405429 2.420413 0.000000 34 C 2.420610 1.395285 2.788212 0.000000 35 H 2.150460 1.076780 3.397570 2.145459 0.000000 36 C 2.427537 2.796065 1.392609 2.418655 3.872539 37 H 2.153847 3.396482 1.076248 3.864180 4.288944 38 C 2.801097 2.424024 2.419194 1.398335 3.396188 39 H 3.389552 2.139885 3.863957 1.076475 2.459662 40 H 3.399380 3.871955 2.141524 3.395132 4.948270 36 37 38 39 40 36 C 0.000000 37 H 2.140316 0.000000 38 C 1.403357 3.391353 0.000000 39 H 3.396537 4.939577 2.149799 0.000000 40 H 1.076037 2.459763 2.153772 4.288904 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): 0.7226391 0.4901632 0.3557378 Leave Link 202 at Tue Nov 10 14:43:53 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:53 2009, MaxMem= 104857600 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= 562.687092293 ECS= 6.596011980 EG= 0.706221803 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.989326077 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 657.4291775851 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 Tue Nov 10 14:43:53 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:43:54 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:54 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.352006198831759 DIIS: error= 4.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.352006198831759 IErMin= 1 ErrMin= 4.68D-02 ErrMax= 4.68D-02 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 5.32D-01 WtEn= 4.68D-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=6.28D-03 MaxDP=1.14D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.498189990894389E-01 Delta-E= -0.302187199742 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.498189990894389E-01 IErMin= 2 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: -0.660D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.151D+01 RMSDP=4.15D-03 MaxDP=6.93D-02 DE=-3.02D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E=-0.212043805242956E-01 Delta-E= -0.071023379614 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.212043805242956E-01 IErMin= 3 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.179D+00-0.648D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D+00-0.621D+00 0.145D+01 RMSDP=9.56D-04 MaxDP=1.56D-02 DE=-7.10D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.239633351027351E-01 Delta-E= -0.002758954578 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.239633351027351E-01 IErMin= 4 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 4.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.490D-01 0.186D+00-0.503D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.489D-01 0.185D+00-0.501D+00 0.137D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.21D-03 DE=-2.76D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.239911497903904E-01 Delta-E= -0.000027814688 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.239911497903904E-01 IErMin= 5 ErrMin= 6.03D-05 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 4.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-02-0.275D-01 0.897D-01-0.432D+00 0.136D+01 Coeff: 0.698D-02-0.275D-01 0.897D-01-0.432D+00 0.136D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.48D-04 DE=-2.78D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.239924213951781E-01 Delta-E= -0.000001271605 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.239924213951781E-01 IErMin= 6 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.320D-02-0.148D-01 0.113D+00-0.538D+00 0.144D+01 Coeff: -0.755D-03 0.320D-02-0.148D-01 0.113D+00-0.538D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=4.67D-05 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.239924858016138E-01 Delta-E= -0.000000064406 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.239924858016138E-01 IErMin= 7 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-04-0.307D-03 0.270D-02-0.295D-01 0.162D+00-0.556D+00 Coeff-Com: 0.142D+01 Coeff: 0.552D-04-0.307D-03 0.270D-02-0.295D-01 0.162D+00-0.556D+00 Coeff: 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.90D-05 DE=-6.44D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.239924895905688E-01 Delta-E= -0.000000003789 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.239924895905688E-01 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.508D-04-0.103D-02 0.134D-01-0.780D-01 0.294D+00 Coeff-Com: -0.992D+00 0.176D+01 Coeff: -0.226D-05 0.508D-04-0.103D-02 0.134D-01-0.780D-01 0.294D+00 Coeff: -0.992D+00 0.176D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.34D-05 DE=-3.79D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.239924905333737E-01 Delta-E= -0.000000000943 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.239924905333737E-01 IErMin= 9 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.494D-05 0.114D-03-0.180D-02 0.111D-01-0.474D-01 Coeff-Com: 0.216D+00-0.805D+00 0.163D+01 Coeff: -0.251D-05 0.494D-05 0.114D-03-0.180D-02 0.111D-01-0.474D-01 Coeff: 0.216D+00-0.805D+00 0.163D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.38D-06 DE=-9.43D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.239924907518798E-01 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.239924907518798E-01 IErMin=10 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.943D-05 0.542D-04-0.463D-03 0.239D-02-0.746D-02 Coeff-Com: 0.324D-01-0.684D-02-0.493D+00 0.147D+01 Coeff: 0.208D-05-0.943D-05 0.542D-04-0.463D-03 0.239D-02-0.746D-02 Coeff: 0.324D-01-0.684D-02-0.493D+00 0.147D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=3.13D-06 DE=-2.19D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.239924907873501E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.239924907873501E-01 IErMin=11 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-06 0.853D-06-0.808D-05 0.831D-04-0.474D-03 0.158D-02 Coeff-Com: -0.558D-02 0.295D-01-0.625D-01-0.171D+00 0.121D+01 Coeff: -0.144D-06 0.853D-06-0.808D-05 0.831D-04-0.474D-03 0.158D-02 Coeff: -0.558D-02 0.295D-01-0.625D-01-0.171D+00 0.121D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=7.19D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.239924907914428E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.239924907914428E-01 IErMin=12 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-07-0.260D-06 0.148D-05-0.148D-04 0.962D-04-0.300D-03 Coeff-Com: 0.559D-03-0.472D-02 0.202D-01-0.103D-02-0.265D+00 0.125D+01 Coeff: 0.708D-07-0.260D-06 0.148D-05-0.148D-04 0.962D-04-0.300D-03 Coeff: 0.559D-03-0.472D-02 0.202D-01-0.103D-02-0.265D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.00D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.77D-09 MaxDP=1.00D-07 DE=-4.09D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.239924907914E-01 A.U. after 13 cycles Convg = 0.6765D-08 -V/T = 0.9998 KE=-1.437739742898D+02 PE=-1.111650532314D+03 EE= 5.979713365281D+02 Leave Link 502 at Tue Nov 10 14:43:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:43:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:43:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:43:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.09431945D-01 6.12533230D-02-1.01827782D-01 Cartesian Forces: Max 0.018673413 RMS 0.006146522 Leave Link 716 at Tue Nov 10 14:43:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:43:55 2009, MaxMem= 104857600 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 203.4073572089 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 Tue Nov 10 14:43:55 2009, MaxMem= 104857600 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 5.895D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:43:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:43:55 2009, MaxMem= 104857600 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= -231.081265098156 Leave Link 401 at Tue Nov 10 14:43:56 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:43:57 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000901 CU -0.001386 UV -0.000870 TOTAL -230.768246 ITN= 1 MaxIt= 64 E= -230.7650892844 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7690764263 DE=-3.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7695826548 DE=-5.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7697248146 DE=-1.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7697592136 DE=-3.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7697666371 DE=-7.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7697687336 DE=-2.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7697694574 DE=-7.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7697697427 DE=-2.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7697698690 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7697699308 DE=-6.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7697699635 DE=-3.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7697699816 DE=-1.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7697699921 DE=-1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7697699983 DE=-6.17D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7697700020 ( 1) 0.9376251 ( 3)-0.1552422 ( 31)-0.1485903 ( 17) 0.1387830 ( 13)-0.1167250 ( 36)-0.1124755 ( 64)-0.1120760 ( 60)-0.0421095 ( 29)-0.0414068 ( 101)-0.0394999 ( 67) 0.0339784 ( 69)-0.0339547 ( 42) 0.0336471 ( 40)-0.0330192 ( 11)-0.0329083 ( 14)-0.0325185 ( 78) 0.0317210 ( 105) 0.0266985 ( 142) 0.0261004 ( 135) 0.0145318 ( 171) 0.0143564 ( 57) 0.0131156 ( 53)-0.0129183 ( 160) 0.0125486 ( 50) 0.0107987 ( 51)-0.0106045 ( 91)-0.0105528 ( 145)-0.0104825 ( 84) 0.0103572 ( 116)-0.0102078 ( 163)-0.0099214 ( 98) 0.0093985 ( 133) 0.0089042 ( 110) 0.0076491 ( 131)-0.0073124 ( 146) 0.0071504 ( 55) 0.0068142 ( 122) 0.0067721 ( 46)-0.0066804 ( 126)-0.0060719 ( 93) 0.0060355 ( 121) 0.0056007 ( 82)-0.0055875 ( 175)-0.0049501 ( 70)-0.0041487 ( 128)-0.0040531 ( 71) 0.0039616 ( 119) 0.0037202 ( 39) 0.0033012 ( 77)-0.0032328 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195830D+01 2 -0.554907D-06 0.189767D+01 3 0.153609D-06 0.840521D-07 0.189353D+01 4 0.331071D-06 -0.189377D-05 0.879867D-06 0.107811D+00 5 -0.390389D-06 0.279964D-06 -0.675251D-06 0.926585D-07 0.103562D+00 6 0.198926D-06 0.300479D-06 0.444860D-06 -0.417792D-07 -0.760893D-06 6 6 0.391356D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:44:39 2009, MaxMem= 104857600 cpu: 41.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:44:40 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434282 TIMES. Leave Link 702 at Tue Nov 10 14:44:44 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877775 KCalc= 0 KAssym= 607609 1 0 178124 412164 46266 765 2 0 72812 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99330 175709 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:44:55 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.75308314D-02 4.76161082D-02-1.21110073D-01 Cartesian Forces: Max 0.018504587 RMS 0.003460848 Leave Link 716 at Tue Nov 10 14:44:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:55 2009, MaxMem= 104857600 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= 86.002110102 ECS= 2.340852439 EG= 0.203005337 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545967878 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 119.8303897130 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 Tue Nov 10 14:44:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.506371428386103E-01 DIIS: error= 6.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.506371428386103E-01 IErMin= 1 ErrMin= 6.72D-03 ErrMax= 6.72D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.72D-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=2.46D-03 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.451457943860873E-01 Delta-E= -0.005491348453 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.451457943860873E-01 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.593D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=8.68D-03 DE=-5.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.438093126904846E-01 Delta-E= -0.001336481696 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.438093126904846E-01 IErMin= 3 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.239D+00-0.753D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D+00-0.750D+00 0.151D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=1.74D-03 DE=-1.34D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.437566328161410E-01 Delta-E= -0.000052679874 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.437566328161410E-01 IErMin= 4 ErrMin= 7.93D-05 ErrMax= 7.93D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.350D+00-0.813D+00 0.157D+01 Coeff: -0.108D+00 0.350D+00-0.813D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=3.64D-04 DE=-5.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.437549773794927E-01 Delta-E= -0.000001655437 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.437549773794927E-01 IErMin= 5 ErrMin= 6.79D-06 ErrMax= 6.79D-06 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.672D-01 0.160D+00-0.385D+00 0.127D+01 Coeff: 0.207D-01-0.672D-01 0.160D+00-0.385D+00 0.127D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=4.19D-05 DE=-1.66D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.437549524328062E-01 Delta-E= -0.000000024947 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.437549524328062E-01 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.997D-02-0.242D-01 0.691D-01-0.370D+00 0.132D+01 Coeff: -0.307D-02 0.997D-02-0.242D-01 0.691D-01-0.370D+00 0.132D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.05D-05 DE=-2.49D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.437549508051092E-01 Delta-E= -0.000000001628 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.437549508051092E-01 IErMin= 7 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.892D-03-0.189D-02-0.272D-03 0.625D-01-0.582D+00 Coeff-Com: 0.152D+01 Coeff: -0.278D-03 0.892D-03-0.189D-02-0.272D-03 0.625D-01-0.582D+00 Coeff: 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=5.68D-06 DE=-1.63D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.437549505209063E-01 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.437549505209063E-01 IErMin= 8 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.154D-02 0.354D-02-0.587D-02-0.129D-01 0.294D+00 Coeff-Com: -0.104D+01 0.176D+01 Coeff: 0.476D-03-0.154D-02 0.354D-02-0.587D-02-0.129D-01 0.294D+00 Coeff: -0.104D+01 0.176D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=3.25D-06 DE=-2.84D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.437549504706425E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.437549504706425E-01 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.109D-02-0.253D-02 0.472D-02 0.364D-03-0.141D+00 Coeff-Com: 0.589D+00-0.142D+01 0.196D+01 Coeff: -0.337D-03 0.109D-02-0.253D-02 0.472D-02 0.364D-03-0.141D+00 Coeff: 0.589D+00-0.142D+01 0.196D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.76D-06 DE=-5.03D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.437549504608938E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.437549504608938E-01 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 5.01D-14 BMatP= 6.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-04-0.293D-03 0.672D-03-0.128D-02 0.775D-03 0.303D-01 Coeff-Com: -0.144D+00 0.428D+00-0.863D+00 0.155D+01 Coeff: 0.908D-04-0.293D-03 0.672D-03-0.128D-02 0.775D-03 0.303D-01 Coeff: -0.144D+00 0.428D+00-0.863D+00 0.155D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=4.52D-07 DE=-9.75D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.437549504602686E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.34D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.437549504602686E-01 IErMin=11 ErrMin= 9.34D-09 ErrMax= 9.34D-09 EMaxC= 1.00D-01 BMatC= 4.77D-15 BMatP= 5.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.549D-04-0.124D-03 0.231D-03-0.172D-03-0.555D-02 Coeff-Com: 0.292D-01-0.105D+00 0.265D+00-0.751D+00 0.157D+01 Coeff: -0.172D-04 0.549D-04-0.124D-03 0.231D-03-0.172D-03-0.555D-02 Coeff: 0.292D-01-0.105D+00 0.265D+00-0.751D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.05D-07 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.437549504602543E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.94D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.437549504602543E-01 IErMin=12 ErrMin= 1.94D-09 ErrMax= 1.94D-09 EMaxC= 1.00D-01 BMatC= 3.49D-16 BMatP= 4.77D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05-0.134D-04 0.303D-04-0.591D-04 0.773D-04 0.117D-02 Coeff-Com: -0.718D-02 0.301D-01-0.833D-01 0.263D+00-0.752D+00 0.155D+01 Coeff: 0.421D-05-0.134D-04 0.303D-04-0.591D-04 0.773D-04 0.117D-02 Coeff: -0.718D-02 0.301D-01-0.833D-01 0.263D+00-0.752D+00 0.155D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=2.96D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.23D-09 MaxDP=2.96D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.437549504603E-01 A.U. after 13 cycles Convg = 0.4230D-08 -V/T = 1.0009 KE=-4.959333490769D+01 PE=-1.691452751422D+02 EE= 9.895197528739D+01 Leave Link 502 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.80333085D-02 5.42787247D-02-1.38492793D-01 Cartesian Forces: Max 0.033607930 RMS 0.007691870 Leave Link 716 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 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: 0.043754950460 ONIOM: gridpoint 2 method: high system: model energy: -230.769770001955 ONIOM: gridpoint 3 method: low system: real energy: -0.023992490791 ONIOM: extrapolated energy = -230.837517443207 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.89294675D-02 5.45907065D-02-8.44450617D-02 ONIOM: Dipole moment (Debye): X= 0.2515 Y= 0.1388 Z= -0.2146 Tot= 0.3585 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:44:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.89294675D-02 5.45907065D-02-8.44450617D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009195523 -0.001673389 -0.003116505 2 1 -0.000837622 0.001258815 0.000249999 3 1 0.000076033 -0.000221889 -0.001084505 4 6 -0.000343863 -0.001043601 0.000589667 5 1 -0.000202511 0.000170348 0.000851138 6 1 0.000726444 -0.000030469 -0.000528140 7 6 0.002488429 0.007644013 -0.005806963 8 1 0.001743458 0.001178622 -0.009278026 9 1 0.000035631 -0.001186940 -0.000115624 10 6 0.000431067 -0.009280182 -0.000845682 11 1 0.004600745 0.000242757 -0.000880081 12 1 0.000349692 0.001353862 -0.000085327 13 6 0.000077416 0.008006100 0.001366022 14 1 -0.001317208 -0.001777125 0.000643363 15 1 -0.002947273 -0.000419211 0.002152205 16 6 0.000948300 0.001721912 -0.001159335 17 1 -0.000172509 0.000052838 -0.000240236 18 1 -0.000402793 -0.000767794 0.000630411 19 6 -0.003655393 -0.001094583 -0.005299921 20 1 0.004511895 -0.003037210 0.001107879 21 1 -0.001879910 -0.000316905 0.000317220 22 6 0.003033743 0.001677171 0.003667975 23 1 0.001171043 0.002316414 0.001659967 24 1 -0.000744461 0.001048561 -0.000068764 25 6 0.000383675 -0.002110274 0.000661882 26 1 -0.000608139 0.000726329 -0.000463182 27 1 0.000727260 -0.001891286 -0.000918701 28 6 0.004563170 0.004758600 0.000946091 29 1 -0.000703587 0.000499980 -0.000248737 30 1 -0.000398671 -0.001815010 0.000396960 31 6 -0.003173488 -0.000134943 -0.001159790 32 6 -0.000926574 -0.001055029 0.000577394 33 6 0.000169530 -0.000398856 0.000526570 34 6 0.003330206 -0.005075372 0.005992061 35 1 -0.001243732 -0.000528606 0.000057364 36 6 0.001720722 0.001446754 -0.002082673 37 1 0.000089790 -0.000132898 -0.000199236 38 6 -0.001721333 0.000378528 0.010517674 39 1 -0.000617966 -0.000078791 0.000788919 40 1 -0.000085694 -0.000411243 -0.000119332 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517674 RMS 0.002712869 Leave Link 716 at Tue Nov 10 14:44:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011784185 RMS 0.002723895 Search for a local minimum. Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27239D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 9.00D-04 DEPred=-4.03D-03 R=-2.23D-01 Trust test=-2.23D-01 RLast= 3.00D+00 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.49910. Iteration 1 RMS(Cart)= 0.11631076 RMS(Int)= 0.02411074 Iteration 2 RMS(Cart)= 0.03427088 RMS(Int)= 0.00108619 Iteration 3 RMS(Cart)= 0.00105592 RMS(Int)= 0.00077304 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00077304 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12767 -0.00128 -0.00300 0.00000 -0.00300 2.12467 R2 2.12372 -0.00046 0.00014 0.00000 0.00014 2.12386 R3 2.88419 0.01003 -0.00053 0.00000 -0.00102 2.88317 R4 2.76793 0.01119 0.00572 0.00000 0.00632 2.77425 R5 2.11922 0.00031 0.00021 0.00000 0.00021 2.11943 R6 2.11775 0.00008 0.00219 0.00000 0.00219 2.11993 R7 2.86980 0.00801 0.00124 0.00000 0.00081 2.87061 R8 2.12764 -0.00638 -0.00276 0.00000 -0.00276 2.12488 R9 2.11656 0.00064 0.00168 0.00000 0.00168 2.11824 R10 2.88431 -0.00349 -0.00823 0.00000 -0.00931 2.87500 R11 2.12361 -0.00190 0.00140 0.00000 0.00140 2.12501 R12 2.12123 0.00052 -0.00229 0.00000 -0.00229 2.11894 R13 2.87171 -0.00427 -0.00019 0.00000 -0.00063 2.87108 R14 2.13428 -0.00207 -0.00876 0.00000 -0.00876 2.12552 R15 2.12323 -0.00195 0.00020 0.00000 0.00020 2.12343 R16 2.87658 0.00297 0.00373 0.00000 0.00331 2.87989 R17 2.12305 -0.00007 -0.00233 0.00000 -0.00233 2.12072 R18 2.11776 0.00021 -0.00139 0.00000 -0.00139 2.11637 R19 2.85571 0.00440 0.00259 0.00000 0.00336 2.85906 R20 2.11651 -0.00253 -0.00062 0.00000 -0.00062 2.11589 R21 2.13356 -0.00059 0.00009 0.00000 0.00009 2.13365 R22 2.84636 0.00613 0.00448 0.00000 0.00416 2.85052 R23 2.13892 -0.00192 -0.00152 0.00000 -0.00152 2.13741 R24 2.12497 0.00019 0.00191 0.00000 0.00191 2.12688 R25 2.87564 0.00271 -0.00044 0.00000 -0.00063 2.87501 R26 2.12876 -0.00086 0.00091 0.00000 0.00091 2.12967 R27 2.13303 -0.00073 -0.00115 0.00000 -0.00115 2.13188 R28 2.86618 0.00299 0.00269 0.00000 0.00266 2.86883 R29 2.13210 -0.00035 0.00021 0.00000 0.00021 2.13231 R30 2.13497 -0.00188 -0.00159 0.00000 -0.00159 2.13337 R31 2.77004 0.00595 0.00400 0.00000 0.00479 2.77483 R32 2.64886 0.00300 0.00015 0.00000 0.00079 2.64965 R33 2.65588 -0.00087 0.00009 0.00000 -0.00019 2.65568 R34 2.63671 0.00054 0.00119 0.00000 0.00184 2.63854 R35 2.03482 -0.00057 -0.00031 0.00000 -0.00031 2.03451 R36 2.63165 -0.00064 -0.00010 0.00000 -0.00004 2.63161 R37 2.03381 -0.00019 -0.00012 0.00000 -0.00012 2.03370 R38 2.64247 0.00590 0.00151 0.00000 0.00153 2.64401 R39 2.03424 -0.00023 -0.00044 0.00000 -0.00044 2.03380 R40 2.65196 -0.00031 0.00170 0.00000 0.00204 2.65400 R41 2.03341 -0.00020 -0.00029 0.00000 -0.00029 2.03313 A1 1.87194 -0.00065 0.00030 0.00000 0.00050 1.87243 A2 1.90090 0.00192 -0.00065 0.00000 -0.00110 1.89979 A3 1.92396 0.00162 -0.00173 0.00000 -0.00123 1.92272 A4 1.91046 -0.00107 -0.00729 0.00000 -0.00762 1.90283 A5 1.92782 0.00084 -0.00170 0.00000 -0.00304 1.92478 A6 1.92775 -0.00259 0.01065 0.00000 0.01205 1.93980 A7 1.90587 -0.00636 -0.00365 0.00000 -0.00470 1.90117 A8 1.89146 -0.00088 -0.00697 0.00000 -0.00675 1.88471 A9 1.95370 0.01178 0.02182 0.00000 0.02305 1.97675 A10 1.86220 0.00206 0.00561 0.00000 0.00585 1.86805 A11 1.91953 -0.00233 -0.00493 0.00000 -0.00435 1.91518 A12 1.92854 -0.00479 -0.01262 0.00000 -0.01391 1.91464 A13 1.91986 0.00200 -0.00349 0.00000 -0.00298 1.91688 A14 1.91769 0.00068 -0.00723 0.00000 -0.00815 1.90954 A15 1.94924 -0.00024 0.00725 0.00000 0.00802 1.95726 A16 1.87944 -0.00201 -0.00164 0.00000 -0.00149 1.87795 A17 1.90148 -0.00275 0.00268 0.00000 0.00176 1.90324 A18 1.89458 0.00223 0.00216 0.00000 0.00259 1.89718 A19 1.88998 0.00176 0.00212 0.00000 0.00178 1.89176 A20 1.87964 -0.00208 0.01133 0.00000 0.01233 1.89197 A21 1.96865 0.00528 0.00273 0.00000 0.00190 1.97055 A22 1.86859 0.00118 0.00102 0.00000 0.00092 1.86951 A23 1.95855 -0.00753 -0.02097 0.00000 -0.02001 1.93854 A24 1.89427 0.00136 0.00443 0.00000 0.00405 1.89832 A25 1.87639 0.00092 0.01258 0.00000 0.01132 1.88771 A26 1.93720 -0.00067 -0.00857 0.00000 -0.00828 1.92892 A27 2.01663 -0.00412 -0.01915 0.00000 -0.01703 1.99960 A28 1.84836 0.00013 0.00817 0.00000 0.00841 1.85677 A29 1.86061 0.00079 0.01721 0.00000 0.01720 1.87782 A30 1.91501 0.00329 -0.00721 0.00000 -0.00816 1.90685 A31 1.89390 -0.00196 0.00459 0.00000 0.00433 1.89823 A32 1.92004 -0.00314 0.00319 0.00000 0.00352 1.92356 A33 1.94652 0.00870 -0.01345 0.00000 -0.01348 1.93304 A34 1.86550 0.00159 0.00539 0.00000 0.00541 1.87091 A35 1.90751 -0.00215 0.00289 0.00000 0.00230 1.90981 A36 1.92821 -0.00333 -0.00185 0.00000 -0.00125 1.92697 A37 1.85499 0.00489 0.01361 0.00000 0.01470 1.86969 A38 1.87268 0.00043 -0.00036 0.00000 -0.00036 1.87232 A39 2.03999 -0.00344 0.00488 0.00000 0.00298 2.04297 A40 1.87222 -0.00133 -0.00663 0.00000 -0.00685 1.86537 A41 1.96657 -0.00350 -0.01234 0.00000 -0.01146 1.95512 A42 1.84934 0.00307 -0.00028 0.00000 0.00000 1.84934 A43 1.83987 0.00065 -0.00412 0.00000 -0.00390 1.83597 A44 1.89082 -0.00012 -0.01137 0.00000 -0.01321 1.87761 A45 2.13150 0.00085 0.02334 0.00000 0.02615 2.15765 A46 1.85209 -0.00001 0.00236 0.00000 0.00274 1.85483 A47 1.84672 -0.00087 -0.00002 0.00000 -0.00121 1.84551 A48 1.88447 -0.00057 -0.01158 0.00000 -0.01206 1.87240 A49 1.87945 0.00114 -0.01482 0.00000 -0.01491 1.86454 A50 1.86564 -0.00166 -0.00292 0.00000 -0.00447 1.86117 A51 2.13606 -0.00074 0.02640 0.00000 0.02938 2.16543 A52 1.85409 -0.00029 -0.00338 0.00000 -0.00296 1.85112 A53 1.87966 0.00072 -0.00813 0.00000 -0.01005 1.86961 A54 1.83123 0.00079 -0.00033 0.00000 -0.00018 1.83105 A55 1.86501 0.00148 -0.00219 0.00000 -0.00287 1.86215 A56 1.88703 -0.00421 -0.00434 0.00000 -0.00477 1.88226 A57 2.03209 0.00618 0.02478 0.00000 0.02668 2.05878 A58 1.86201 0.00053 -0.00411 0.00000 -0.00383 1.85818 A59 1.90714 -0.00338 -0.01058 0.00000 -0.01203 1.89512 A60 1.90322 -0.00095 -0.00597 0.00000 -0.00556 1.89766 A61 2.11550 0.00589 0.00911 0.00000 0.00943 2.12492 A62 2.08212 -0.00549 -0.00549 0.00000 -0.00485 2.07727 A63 2.07932 -0.00042 -0.00138 0.00000 -0.00190 2.07742 A64 2.09201 0.00019 0.00119 0.00000 0.00177 2.09379 A65 2.09091 0.00101 -0.00066 0.00000 -0.00096 2.08994 A66 2.09221 -0.00126 0.00006 0.00000 -0.00012 2.09209 A67 2.10064 0.00088 0.00003 0.00000 0.00008 2.10072 A68 2.09170 -0.00052 0.00021 0.00000 0.00017 2.09187 A69 2.08843 -0.00051 -0.00025 0.00000 -0.00021 2.08822 A70 2.10111 -0.00114 -0.00021 0.00000 -0.00037 2.10075 A71 2.08347 0.00051 0.00202 0.00000 0.00215 2.08563 A72 2.09525 0.00042 -0.00133 0.00000 -0.00124 2.09401 A73 2.09127 0.00088 0.00156 0.00000 0.00233 2.09359 A74 2.09071 -0.00031 0.00020 0.00000 -0.00009 2.09061 A75 2.09493 -0.00070 -0.00136 0.00000 -0.00175 2.09319 A76 2.08408 0.00616 0.00751 0.00000 0.00954 2.09362 A77 2.10731 -0.00558 -0.00531 0.00000 -0.00673 2.10058 A78 2.08348 -0.00089 -0.00209 0.00000 -0.00262 2.08085 D1 2.71430 -0.00079 0.08242 0.00000 0.08235 2.79665 D2 0.69213 0.00066 0.08148 0.00000 0.08159 0.77372 D3 -1.43910 -0.00032 0.08826 0.00000 0.08893 -1.35017 D4 0.67269 -0.00050 0.08648 0.00000 0.08665 0.75934 D5 -1.34948 0.00095 0.08554 0.00000 0.08589 -1.26359 D6 2.80248 -0.00004 0.09233 0.00000 0.09323 2.89571 D7 -1.45361 0.00084 0.08661 0.00000 0.08771 -1.36589 D8 2.80741 0.00228 0.08567 0.00000 0.08695 2.89436 D9 0.67618 0.00130 0.09245 0.00000 0.09429 0.77047 D10 0.29744 0.00072 -0.03142 0.00000 -0.03127 0.26616 D11 -2.98327 -0.00191 -0.03066 0.00000 -0.02992 -3.01319 D12 2.36307 0.00144 -0.03316 0.00000 -0.03330 2.32977 D13 -0.91764 -0.00118 -0.03241 0.00000 -0.03194 -0.94958 D14 -1.80409 -0.00106 -0.03643 0.00000 -0.03693 -1.84102 D15 1.19839 -0.00369 -0.03567 0.00000 -0.03558 1.16281 D16 -0.01602 0.00289 0.20946 0.00000 0.21011 0.19408 D17 2.05010 0.00206 0.20110 0.00000 0.20160 2.25170 D18 -2.12964 0.00516 0.20362 0.00000 0.20457 -1.92507 D19 2.10592 0.00114 0.21621 0.00000 0.21672 2.32264 D20 -2.11114 0.00030 0.20785 0.00000 0.20821 -1.90293 D21 -0.00770 0.00341 0.21038 0.00000 0.21119 0.20349 D22 -2.12589 -0.00065 0.21269 0.00000 0.21295 -1.91294 D23 -0.05977 -0.00148 0.20433 0.00000 0.20444 0.14467 D24 2.04367 0.00163 0.20686 0.00000 0.20742 2.25109 D25 0.95211 -0.00057 0.02067 0.00000 0.02142 0.97352 D26 -1.06297 -0.00178 0.01232 0.00000 0.01293 -1.05003 D27 3.13044 -0.00529 -0.00279 0.00000 -0.00166 3.12879 D28 -1.17216 -0.00105 0.01845 0.00000 0.01872 -1.15344 D29 3.09595 -0.00226 0.01010 0.00000 0.01024 3.10619 D30 1.00618 -0.00577 -0.00501 0.00000 -0.00436 1.00182 D31 3.06900 0.00162 0.01771 0.00000 0.01808 3.08708 D32 1.05393 0.00041 0.00936 0.00000 0.00960 1.06353 D33 -1.03585 -0.00310 -0.00576 0.00000 -0.00499 -1.04084 D34 2.65236 -0.00028 -0.30274 0.00000 -0.30225 2.35011 D35 0.63838 -0.00061 -0.31511 0.00000 -0.31437 0.32401 D36 -1.55607 -0.00119 -0.28414 0.00000 -0.28301 -1.83907 D37 -1.49040 0.00030 -0.31353 0.00000 -0.31351 -1.80391 D38 2.77881 -0.00002 -0.32591 0.00000 -0.32564 2.45318 D39 0.58436 -0.00061 -0.29493 0.00000 -0.29427 0.29009 D40 0.57105 -0.00187 -0.32185 0.00000 -0.32168 0.24937 D41 -1.44293 -0.00219 -0.33422 0.00000 -0.33380 -1.77673 D42 2.64581 -0.00278 -0.30325 0.00000 -0.30243 2.34337 D43 -2.72409 0.00066 -0.02270 0.00000 -0.02243 -2.74652 D44 -0.68885 -0.00030 -0.01166 0.00000 -0.01140 -0.70026 D45 1.45703 -0.00078 -0.02091 0.00000 -0.01975 1.43727 D46 -0.64065 -0.00013 -0.00661 0.00000 -0.00638 -0.64702 D47 1.39460 -0.00109 0.00443 0.00000 0.00465 1.39924 D48 -2.74271 -0.00157 -0.00483 0.00000 -0.00370 -2.74641 D49 1.35333 0.00204 0.00853 0.00000 0.00853 1.36187 D50 -2.89461 0.00107 0.01957 0.00000 0.01956 -2.87505 D51 -0.74873 0.00060 0.01031 0.00000 0.01121 -0.73752 D52 -1.17356 -0.00010 0.11318 0.00000 0.11260 -1.06096 D53 0.82507 0.00091 0.11192 0.00000 0.11160 0.93667 D54 2.89735 0.00301 0.11440 0.00000 0.11322 3.01057 D55 3.01557 -0.00173 0.11406 0.00000 0.11419 3.12976 D56 -1.26899 -0.00073 0.11280 0.00000 0.11319 -1.15581 D57 0.80330 0.00137 0.11528 0.00000 0.11480 0.91810 D58 0.96765 -0.00042 0.10683 0.00000 0.10694 1.07459 D59 2.96627 0.00058 0.10556 0.00000 0.10594 3.07221 D60 -1.24462 0.00268 0.10805 0.00000 0.10756 -1.13707 D61 -2.56590 -0.00028 -0.11728 0.00000 -0.11604 -2.68194 D62 -0.58930 -0.00003 -0.12140 0.00000 -0.12052 -0.70982 D63 1.61495 -0.00026 -0.13014 0.00000 -0.12921 1.48574 D64 1.56112 -0.00115 -0.12939 0.00000 -0.12893 1.43219 D65 -2.74547 -0.00090 -0.13352 0.00000 -0.13340 -2.87887 D66 -0.54122 -0.00112 -0.14225 0.00000 -0.14209 -0.68331 D67 -0.48108 0.00045 -0.11492 0.00000 -0.11467 -0.59576 D68 1.49551 0.00069 -0.11905 0.00000 -0.11915 1.37637 D69 -2.58342 0.00047 -0.12779 0.00000 -0.12784 -2.71126 D70 1.80973 -0.00013 0.20684 0.00000 0.20823 2.01796 D71 -2.48739 -0.00073 0.19489 0.00000 0.19584 -2.29155 D72 -0.37988 -0.00171 0.21186 0.00000 0.21338 -0.16650 D73 -0.28934 -0.00084 0.19569 0.00000 0.19617 -0.09317 D74 1.69673 -0.00144 0.18374 0.00000 0.18378 1.88051 D75 -2.47894 -0.00241 0.20071 0.00000 0.20132 -2.27762 D76 -2.26638 -0.00016 0.19813 0.00000 0.19897 -2.06740 D77 -0.28031 -0.00076 0.18618 0.00000 0.18658 -0.09373 D78 1.82720 -0.00174 0.20315 0.00000 0.20412 2.03132 D79 3.13544 0.00270 -0.18112 0.00000 -0.18035 2.95509 D80 -1.14921 0.00203 -0.18898 0.00000 -0.18845 -1.33766 D81 0.99927 0.00179 -0.18247 0.00000 -0.18046 0.81881 D82 0.94593 0.00094 -0.17326 0.00000 -0.17309 0.77284 D83 2.94447 0.00026 -0.18112 0.00000 -0.18120 2.76327 D84 -1.19024 0.00003 -0.17461 0.00000 -0.17320 -1.36344 D85 -1.02405 0.00061 -0.16592 0.00000 -0.16545 -1.18950 D86 0.97448 -0.00007 -0.17378 0.00000 -0.17355 0.80093 D87 3.12297 -0.00031 -0.16727 0.00000 -0.16556 2.95740 D88 0.49715 0.00448 0.03323 0.00000 0.03306 0.53021 D89 -2.52356 0.00462 0.00492 0.00000 0.00384 -2.51972 D90 -1.61682 0.00082 0.02706 0.00000 0.02758 -1.58924 D91 1.64566 0.00096 -0.00124 0.00000 -0.00164 1.64402 D92 2.63720 0.00260 0.04080 0.00000 0.04174 2.67895 D93 -0.38350 0.00274 0.01249 0.00000 0.01252 -0.37098 D94 -2.85429 0.00192 -0.02247 0.00000 -0.02407 -2.87835 D95 0.15109 0.00140 -0.01729 0.00000 -0.01813 0.13296 D96 0.16661 0.00144 0.00564 0.00000 0.00496 0.17156 D97 -3.11120 0.00091 0.01082 0.00000 0.01089 -3.10031 D98 2.89627 -0.00254 0.02203 0.00000 0.02383 2.92011 D99 -0.17040 -0.00019 0.02234 0.00000 0.02334 -0.14706 D100 -0.12696 -0.00286 -0.00608 0.00000 -0.00539 -0.13235 D101 3.08955 -0.00051 -0.00576 0.00000 -0.00588 3.08367 D102 -0.04562 0.00145 -0.00192 0.00000 -0.00190 -0.04752 D103 3.00811 -0.00114 0.00486 0.00000 0.00552 3.01362 D104 -3.05090 0.00180 -0.00705 0.00000 -0.00777 -3.05868 D105 0.00283 -0.00080 -0.00028 0.00000 -0.00036 0.00247 D106 -0.03426 0.00121 0.00283 0.00000 0.00283 -0.03143 D107 -3.05570 0.00251 -0.00106 0.00000 -0.00179 -3.05748 D108 3.03255 -0.00113 0.00253 0.00000 0.00334 3.03589 D109 0.01111 0.00017 -0.00135 0.00000 -0.00128 0.00984 D110 2.88822 -0.00588 -0.00078 0.00000 0.00042 2.88864 D111 -0.11618 -0.00291 -0.00126 0.00000 -0.00057 -0.11675 D112 -0.16492 -0.00328 -0.00775 0.00000 -0.00720 -0.17212 D113 3.11387 -0.00030 -0.00823 0.00000 -0.00819 3.10568 D114 -2.84673 0.00373 -0.00065 0.00000 -0.00210 -2.84883 D115 0.15580 0.00167 0.00086 0.00000 0.00021 0.15600 D116 0.17442 0.00246 0.00335 0.00000 0.00264 0.17705 D117 -3.10624 0.00040 0.00486 0.00000 0.00495 -3.10130 Item Value Threshold Converged? Maximum Force 0.011784 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.715335 0.001800 NO RMS Displacement 0.136504 0.001200 NO Predicted change in Energy=-2.500862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:44:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352877 1.294627 1.639121 2 1 0 -0.318139 0.209224 1.347902 3 1 0 -1.390458 1.506254 2.015670 4 6 0 -0.089997 2.145962 0.400610 5 1 0 -0.470481 3.184656 0.585633 6 1 0 -0.691791 1.721470 -0.445635 7 6 0 1.376908 2.199185 0.009588 8 1 0 1.955810 1.433581 0.595324 9 1 0 1.482192 1.945168 -1.077088 10 6 0 1.985143 3.572708 0.250604 11 1 0 1.825615 3.847005 1.329414 12 1 0 1.423793 4.321700 -0.366808 13 6 0 3.457443 3.640411 -0.118242 14 1 0 3.628846 4.584872 -0.704533 15 1 0 3.732316 2.790128 -0.799495 16 6 0 4.408732 3.658266 1.072230 17 1 0 5.382240 4.113850 0.749524 18 1 0 3.995250 4.304293 1.888277 19 6 0 4.654525 2.255587 1.583210 20 1 0 3.664352 1.843701 1.905063 21 1 0 4.998270 1.634345 0.705303 22 6 0 5.709727 2.088412 2.648087 23 1 0 6.081578 1.026457 2.532794 24 1 0 6.574282 2.756410 2.377771 25 6 0 5.443280 2.273301 4.134509 26 1 0 5.605623 1.270432 4.622324 27 1 0 6.258349 2.947100 4.527399 28 6 0 4.156632 2.843942 4.703364 29 1 0 4.188306 2.667149 5.817347 30 1 0 4.179666 3.963002 4.556181 31 6 0 2.884783 2.326114 4.183381 32 6 0 2.759132 1.009206 3.718690 33 6 0 1.795905 3.204051 4.047315 34 6 0 1.651598 0.643144 2.951291 35 1 0 3.572180 0.316069 3.851433 36 6 0 0.670335 2.822319 3.321593 37 1 0 1.858540 4.201255 4.447114 38 6 0 0.635441 1.568631 2.689541 39 1 0 1.619272 -0.333120 2.499452 40 1 0 -0.124577 3.528521 3.157526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124329 0.000000 3 H 1.123899 1.810544 0.000000 4 C 1.525709 2.168033 2.169987 0.000000 5 H 2.166997 3.075299 2.389226 1.121556 0.000000 6 H 2.154823 2.375559 2.567582 1.121820 1.803720 7 C 2.542785 2.936701 3.487525 1.519059 2.171595 8 H 2.537490 2.690032 3.635956 2.175023 2.992197 9 H 3.341926 3.483572 4.243809 2.166953 2.848491 10 C 3.547390 4.221635 4.333633 2.522759 2.508569 11 H 3.369923 4.222496 4.036482 2.725030 2.502792 12 H 4.042707 4.784039 4.639283 2.759407 2.405886 13 C 4.807241 5.308262 5.710548 3.884188 4.016434 14 H 5.672085 6.239991 6.486202 4.582512 4.519913 15 H 4.987201 5.261042 5.984672 4.057743 4.442717 16 C 5.346127 5.857918 6.257143 4.793402 4.926236 17 H 6.452207 6.935307 7.366962 5.825779 5.928288 18 H 5.293995 5.972179 6.070511 4.853946 4.784686 19 C 5.099084 5.382413 6.106583 4.890916 5.303208 20 H 4.063292 4.340758 5.067269 4.055845 4.542675 21 H 5.442628 5.541490 6.522984 5.122993 5.685510 22 C 6.197038 6.446472 7.152027 6.220230 6.606847 23 H 6.501752 6.559589 7.505261 6.624790 7.167896 24 H 7.118142 7.419856 8.070384 6.978140 7.281747 25 C 6.385938 6.724548 7.195681 6.676479 6.956842 26 H 6.663619 6.851201 7.469633 7.143495 7.541762 27 H 7.401427 7.800984 8.178574 7.614046 7.801993 28 C 5.667948 6.182591 6.307402 6.085616 6.203383 29 H 6.321688 6.806275 6.850040 6.922179 7.024453 30 H 6.014435 6.679383 6.596673 6.229000 6.164004 31 C 4.244958 4.772826 4.863006 4.815717 4.993864 32 C 3.753755 3.966132 4.512918 4.518784 4.997902 33 C 3.750009 4.552472 4.142826 4.239651 4.137647 34 C 2.482769 2.576627 3.297643 3.434762 4.069256 35 H 4.610637 4.627490 5.423499 5.354272 5.936105 36 C 2.492292 3.420643 2.772063 3.093171 2.986340 37 H 4.606917 5.502668 4.871442 4.939152 4.622645 38 C 1.468071 2.134783 2.135945 2.469571 2.874201 39 H 2.697981 2.318139 3.560312 3.670503 4.517136 40 H 2.710712 3.785491 2.644968 3.084356 2.617733 6 7 8 9 10 6 H 0.000000 7 C 2.171395 0.000000 8 H 2.859417 1.124439 0.000000 9 H 2.274857 1.120926 1.811904 0.000000 10 C 3.328335 1.521383 2.166923 2.159772 0.000000 11 H 3.742463 2.158376 2.525955 3.086450 1.124508 12 H 3.353075 2.156141 3.090303 2.481092 1.121294 13 C 4.583194 2.534187 2.763001 2.773960 1.519309 14 H 5.189799 3.357484 3.797277 3.422713 2.153723 15 H 4.565082 2.559644 2.634712 2.419520 2.183518 16 C 5.663076 3.528468 3.345667 4.014837 2.560503 17 H 6.636697 4.500682 4.352935 4.821833 3.475921 18 H 5.838363 3.849243 3.751271 4.546903 2.694016 19 C 5.743222 3.636240 2.989093 4.151776 3.261326 20 H 4.951435 2.991922 2.191513 3.696667 2.923430 21 H 5.805950 3.730594 3.051060 3.954281 3.611501 22 C 7.119354 5.074176 4.328340 5.636444 4.671572 23 H 7.431865 5.465874 4.576189 5.918584 5.335969 24 H 7.863749 5.738597 5.124186 6.206735 5.123610 25 C 7.676024 5.792741 5.039187 6.554284 5.360214 26 H 8.095991 6.326290 5.437324 7.066913 6.125381 27 H 8.633521 6.693165 6.021942 7.431408 6.078047 28 C 7.160959 5.493096 4.869161 6.432266 5.007348 29 H 7.995912 6.469391 5.811648 7.441609 6.054965 30 H 7.333058 5.624768 5.199221 6.563669 4.848326 31 C 5.880924 4.439633 3.812317 5.457556 4.222569 32 C 5.455070 4.133283 3.252820 5.050355 4.381578 33 C 5.345398 4.181931 3.882831 5.286086 3.819258 34 C 4.265368 3.339212 2.503581 4.236957 3.998414 35 H 6.214611 4.808858 3.803121 5.595742 5.107872 36 C 4.154427 3.443387 3.318672 4.558168 3.423855 37 H 6.049175 4.892023 4.744024 5.978995 4.245209 38 C 3.407967 2.851231 2.479387 3.878951 3.433139 39 H 4.270350 3.559597 2.619198 4.242761 4.521800 40 H 4.070619 3.732440 3.909177 4.797986 3.592084 11 12 13 14 15 11 H 0.000000 12 H 1.806644 0.000000 13 C 2.191176 2.159091 0.000000 14 H 2.816564 2.246236 1.124777 0.000000 15 H 3.047089 2.803963 1.123673 1.800231 0.000000 16 C 2.602741 3.379472 1.523973 2.150281 2.171303 17 H 3.613456 4.118094 2.163794 2.326056 2.621822 18 H 2.286648 3.420249 2.180848 2.633561 3.096119 19 C 3.255727 4.302211 2.499136 3.422186 2.610265 20 H 2.779488 4.040047 2.713806 3.784874 2.866178 21 H 3.918051 4.598716 2.660202 3.545218 2.280985 22 C 4.462945 5.696173 3.890252 4.669308 4.035886 23 H 5.245650 6.400100 4.554869 5.399862 4.442265 24 H 4.983803 6.042382 4.089771 4.638908 4.262972 25 C 4.840724 6.372916 4.888602 5.661436 5.247752 26 H 5.636529 7.189533 5.718780 6.577885 5.934213 27 H 5.539501 7.015391 5.468796 6.080271 5.897565 28 C 4.221767 5.946328 4.936711 5.705677 5.519456 29 H 5.207295 6.973080 6.059094 6.820967 6.633675 30 H 3.995879 5.653258 4.740876 5.325903 5.500820 31 C 3.402951 5.178907 4.534234 5.435745 5.075694 32 C 3.825337 5.426513 4.704565 5.753842 4.953056 33 C 2.793073 4.568598 4.505883 5.276969 5.235703 34 C 3.595204 4.959179 4.654753 5.728158 4.796595 35 H 4.677455 6.201145 5.179067 6.243614 5.270459 36 C 2.520601 4.052178 4.502190 5.298026 5.134211 37 H 3.137935 4.835013 4.869652 5.460826 5.747105 38 C 2.908170 4.188337 4.487719 5.438560 4.822454 39 H 4.345689 5.470010 5.100994 6.204076 5.010257 40 H 2.691965 3.930333 4.855311 5.488130 5.574842 16 17 18 19 20 16 C 0.000000 17 H 1.122236 0.000000 18 H 1.119933 1.804652 0.000000 19 C 1.512952 2.162809 2.173685 0.000000 20 H 2.130812 3.072456 2.482799 1.119680 0.000000 21 H 2.139731 2.509449 3.087735 1.129081 1.806265 22 C 2.576888 2.795387 2.902907 1.508430 2.189869 23 H 3.443557 3.633335 3.938576 2.109254 2.627721 24 H 2.684658 2.432036 3.047450 2.137198 3.086128 25 C 3.516528 3.853500 3.356676 2.670501 2.884366 26 H 4.442687 4.809731 4.390060 3.333367 3.388315 27 H 3.983093 4.049841 3.732098 3.423257 3.850059 28 C 3.729854 4.329853 3.175434 3.213941 3.012193 29 H 4.852529 5.403818 4.260881 4.279564 4.032190 30 H 3.504747 3.994944 2.695960 3.461115 3.432989 31 C 3.711645 4.607024 3.227047 3.146086 2.455847 32 C 4.091754 5.033434 3.966863 3.115487 2.192042 33 C 3.985511 4.956304 3.272475 3.891414 3.151331 34 C 4.497068 5.550790 4.475123 3.672764 2.566537 35 H 4.426519 5.226978 4.465300 3.174593 2.475987 36 C 4.442302 5.521380 3.912250 4.383712 3.453749 37 H 4.264757 5.108451 3.335235 4.450293 3.909097 38 C 4.606517 5.724851 4.406154 4.224799 3.140919 39 H 5.074368 6.082575 5.246371 4.093124 3.045357 40 H 4.991611 6.038718 4.380159 5.190246 4.331658 21 22 23 24 25 21 H 0.000000 22 C 2.118197 0.000000 23 H 2.209708 1.131068 0.000000 24 H 2.557341 1.125499 1.805416 0.000000 25 C 3.516497 1.521390 2.127800 2.144455 0.000000 26 H 3.980499 2.139520 2.156894 2.860848 1.126972 27 H 4.233148 2.137790 2.774629 2.181072 1.128142 28 C 4.260983 2.684603 3.423454 3.355752 1.518121 29 H 5.277852 3.562846 4.130936 4.187067 2.135889 30 H 4.574060 3.081558 4.041616 3.454782 2.151655 31 C 4.128245 3.223964 3.825316 4.130107 2.559509 32 C 3.805922 3.319170 3.527789 4.405242 2.995913 33 C 4.887552 4.303544 5.040107 5.081402 3.765268 34 C 4.150562 4.318466 4.466183 5.387731 4.293515 35 H 3.697258 3.026276 2.922419 4.139995 2.722482 36 C 5.194928 5.136896 5.755768 5.979275 4.872705 37 H 5.517978 4.746814 5.619432 5.348643 4.082290 38 C 4.793308 5.101007 5.475302 6.064475 5.069498 39 H 4.302036 4.755810 4.664947 5.840558 4.908144 40 H 5.987059 6.030966 6.720638 6.788143 5.790605 26 27 28 29 30 26 H 0.000000 27 H 1.801743 0.000000 28 C 2.140579 2.111592 0.000000 29 H 2.321139 2.455079 1.128370 0.000000 30 H 3.047567 2.313830 1.128933 1.808273 0.000000 31 C 2.951289 3.447451 1.468376 2.117858 2.120167 32 C 2.997884 4.080927 2.507757 3.032437 3.382932 33 C 4.310855 4.495543 2.476511 3.024047 2.552894 34 C 4.338221 5.386509 3.766758 4.329638 4.470824 35 H 2.374863 3.820308 2.730845 3.126021 3.763753 36 C 5.334540 5.717992 3.750203 4.316131 3.891115 37 H 4.760363 4.575770 2.681266 3.107866 2.335870 38 C 5.341094 6.074125 4.252139 4.859297 4.666787 39 H 4.792594 6.032697 4.624840 5.158486 5.407626 40 H 6.330860 6.554109 4.602935 5.139803 4.546594 31 32 33 34 35 31 C 0.000000 32 C 1.402132 0.000000 33 C 1.405326 2.419328 0.000000 34 C 2.423052 1.396257 2.789326 0.000000 35 H 2.150113 1.076618 3.396169 2.146129 0.000000 36 C 2.427483 2.794304 1.392587 2.418430 3.870752 37 H 2.153807 3.395710 1.076187 3.865290 4.287898 38 C 2.804439 2.425318 2.421740 1.399148 3.397549 39 H 3.392441 2.141882 3.865056 1.076241 2.462346 40 H 3.399177 3.870095 2.141321 3.394515 4.946450 36 37 38 39 40 36 C 0.000000 37 H 2.140115 0.000000 38 C 1.404436 3.393486 0.000000 39 H 3.396055 4.940768 2.149585 0.000000 40 H 1.075883 2.459341 2.153557 4.287930 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): 0.7354844 0.4800775 0.3536881 Leave Link 202 at Tue Nov 10 14:44:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:57 2009, MaxMem= 104857600 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= 561.678934114 ECS= 6.585859561 EG= 0.706652402 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.971446077 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 656.4112975855 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 Tue Nov 10 14:44:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:44:57 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:58 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.700341827562170E-01 DIIS: error= 2.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.700341827562170E-01 IErMin= 1 ErrMin= 2.54D-02 ErrMax= 2.54D-02 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-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=3.16D-03 MaxDP=5.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.813753007639662E-02 Delta-E= -0.078171712833 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.813753007639662E-02 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.03D-02 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.566D+00 0.157D+01 RMSDP=2.18D-03 MaxDP=3.74D-02 DE=-7.82D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.262615523492968E-01 Delta-E= -0.018124022273 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.262615523492968E-01 IErMin= 3 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.182D+00-0.600D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D+00-0.590D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=6.73D-03 DE=-1.81D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.267099034151670E-01 Delta-E= -0.000448351066 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.267099034151670E-01 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.619D-01 0.209D+00-0.562D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.618D-01 0.209D+00-0.561D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=5.60D-04 DE=-4.48D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.267156920037905E-01 Delta-E= -0.000005788589 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.267156920037905E-01 IErMin= 5 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.387D-01 0.113D+00-0.434D+00 0.135D+01 Coeff: 0.113D-01-0.387D-01 0.113D+00-0.434D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=1.11D-04 DE=-5.79D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.267159507412771E-01 Delta-E= -0.000000258737 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.267159507412771E-01 IErMin= 6 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.538D-02-0.173D-01 0.935D-01-0.479D+00 0.140D+01 Coeff: -0.156D-02 0.538D-02-0.173D-01 0.935D-01-0.479D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.28D-05 DE=-2.59D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.267159646833761E-01 Delta-E= -0.000000013942 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.267159646833761E-01 IErMin= 7 ErrMin= 9.68D-07 ErrMax= 9.68D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.915D-04 0.252D-03-0.908D-02 0.795D-01-0.381D+00 Coeff-Com: 0.131D+01 Coeff: -0.310D-04 0.915D-04 0.252D-03-0.908D-02 0.795D-01-0.381D+00 Coeff: 0.131D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=8.79D-06 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.267159655562637E-01 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.267159655562637E-01 IErMin= 8 ErrMin= 5.82D-07 ErrMax= 5.82D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.479D-03 0.128D-02-0.315D-02 0.791D-03 0.671D-01 Coeff-Com: -0.618D+00 0.155D+01 Coeff: 0.141D-03-0.479D-03 0.128D-02-0.315D-02 0.791D-03 0.671D-01 Coeff: -0.618D+00 0.155D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=6.19D-06 DE=-8.73D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.267159657960292E-01 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.267159657960292E-01 IErMin= 9 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.151D-03-0.462D-03 0.216D-02-0.998D-02 0.242D-01 Coeff-Com: 0.668D-01-0.760D+00 0.168D+01 Coeff: -0.445D-04 0.151D-03-0.462D-03 0.216D-02-0.998D-02 0.242D-01 Coeff: 0.668D-01-0.760D+00 0.168D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.14D-06 DE=-2.40D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.267159658686751E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.267159658686751E-01 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 8.91D-13 BMatP= 4.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-06-0.467D-05 0.330D-04-0.324D-03 0.237D-02-0.103D-01 Coeff-Com: 0.454D-01-0.256D-01-0.460D+00 0.145D+01 Coeff: 0.855D-06-0.467D-05 0.330D-04-0.324D-03 0.237D-02-0.103D-01 Coeff: 0.454D-01-0.256D-01-0.460D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=1.72D-06 DE=-7.26D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.267159658778837E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.267159658778837E-01 IErMin=11 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 8.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05-0.740D-05 0.224D-04-0.112D-03 0.427D-03-0.126D-02 Coeff-Com: 0.127D-02 0.279D-01-0.498D-01-0.231D+00 0.125D+01 Coeff: 0.220D-05-0.740D-05 0.224D-04-0.112D-03 0.427D-03-0.126D-02 Coeff: 0.127D-02 0.279D-01-0.498D-01-0.231D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.26D-07 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.267159658801575E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.42D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.267159658801575E-01 IErMin=12 ErrMin= 6.42D-09 ErrMax= 6.42D-09 EMaxC= 1.00D-01 BMatC= 9.28D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-07 0.912D-07-0.469D-06 0.845D-05-0.379D-04 0.176D-03 Coeff-Com: -0.815D-03-0.152D-02 0.103D-01 0.861D-02-0.278D+00 0.126D+01 Coeff: -0.347D-07 0.912D-07-0.469D-06 0.845D-05-0.379D-04 0.176D-03 Coeff: -0.815D-03-0.152D-02 0.103D-01 0.861D-02-0.278D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=8.38D-08 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.17D-09 MaxDP=8.38D-08 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.267159658802E-01 A.U. after 13 cycles Convg = 0.5171D-08 -V/T = 0.9998 KE=-1.437339440274D+02 PE=-1.109677133447D+03 EE= 5.969730639229D+02 Leave Link 502 at Tue Nov 10 14:44:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:44:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:44:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:44:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.52727045D-02 5.14298032D-02-9.06212124D-02 Cartesian Forces: Max 0.017274608 RMS 0.005546322 Leave Link 716 at Tue Nov 10 14:44:58 2009, MaxMem= 104857600 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 Tue Nov 10 14:44:58 2009, MaxMem= 104857600 cpu: 0.0 (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 203.3227021368 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 Tue Nov 10 14:44:58 2009, MaxMem= 104857600 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 5.878D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:44:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:44:59 2009, MaxMem= 104857600 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= -231.081100211105 Leave Link 401 at Tue Nov 10 14:45:00 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:45:01 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000144 CU -0.000361 UV -0.000140 TOTAL -230.769888 ITN= 1 MaxIt= 64 E= -230.7692433607 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7700652130 DE=-8.22D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7701625926 DE=-9.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7701787315 DE=-1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7701824668 DE=-3.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7701835362 DE=-1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7701838838 DE=-3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7701840093 DE=-1.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7701840595 DE=-5.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7701840818 DE=-2.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7701840926 DE=-1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7701840983 DE=-5.68D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7701841014 ( 1) 0.9375928 ( 3)-0.1551937 ( 31)-0.1486754 ( 17) 0.1388085 ( 13)-0.1168149 ( 36)-0.1124770 ( 64)-0.1121255 ( 60)-0.0421313 ( 29)-0.0414252 ( 101)-0.0394982 ( 67) 0.0339950 ( 69)-0.0339560 ( 42) 0.0336602 ( 40)-0.0330177 ( 11)-0.0329238 ( 14)-0.0325553 ( 78) 0.0317271 ( 105) 0.0267090 ( 142) 0.0261173 ( 135) 0.0145318 ( 171) 0.0143645 ( 57) 0.0129799 ( 53)-0.0127863 ( 160) 0.0125576 ( 50) 0.0106896 ( 51)-0.0104945 ( 145)-0.0104905 ( 91)-0.0104483 ( 84) 0.0102622 ( 116)-0.0102089 ( 163)-0.0099252 ( 98) 0.0094025 ( 133) 0.0089149 ( 110) 0.0076482 ( 131)-0.0072387 ( 146) 0.0071558 ( 55) 0.0067478 ( 122) 0.0067064 ( 46)-0.0066167 ( 126)-0.0060144 ( 93) 0.0059694 ( 121) 0.0055456 ( 82)-0.0055300 ( 175)-0.0049534 ( 70)-0.0045586 ( 71) 0.0043821 ( 128)-0.0040170 ( 119) 0.0036877 ( 39) 0.0036377 ( 77)-0.0035639 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195828D+01 2 0.336447D-06 0.189757D+01 3 -0.912406D-07 -0.504996D-07 0.189352D+01 4 -0.162540D-06 0.670905D-06 -0.733976D-06 0.107820D+00 5 0.302783D-06 -0.929993D-07 -0.256944D-06 -0.553349D-07 0.103667D+00 6 -0.243748D-06 -0.270824D-06 -0.586861D-06 0.435694D-08 0.481936D-06 6 6 0.391510D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:45:36 2009, MaxMem= 104857600 cpu: 34.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:45:36 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433988 TIMES. Leave Link 702 at Tue Nov 10 14:45:40 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876600 KCalc= 0 KAssym= 607209 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:45:51 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.26289034D-02 4.84013078D-02-1.10833447D-01 Cartesian Forces: Max 0.018649804 RMS 0.003330750 Leave Link 716 at Tue Nov 10 14:45:52 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:52 2009, MaxMem= 104857600 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= 85.975043828 ECS= 2.336546658 EG= 0.203071738 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.514662223 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 119.7990840582 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 Tue Nov 10 14:45:52 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:45:52 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.446434033818690E-01 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.446434033818690E-01 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 3.36D-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=1.11D-03 MaxDP=5.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.434810575118121E-01 Delta-E= -0.001162345870 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.434810575118121E-01 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.552D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.545D+00 0.155D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.60D-04 MaxDP=3.88D-03 DE=-1.16D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.432251268346135E-01 Delta-E= -0.000255930677 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.432251268346135E-01 IErMin= 3 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 5.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.218D+00-0.710D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D+00-0.709D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=6.90D-04 DE=-2.56D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.432153139258418E-01 Delta-E= -0.000009812909 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.432153139258418E-01 IErMin= 4 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.375D+00-0.900D+00 0.164D+01 Coeff: -0.113D+00 0.375D+00-0.900D+00 0.164D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=1.88D-04 DE=-9.81D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.432149125918500E-01 Delta-E= -0.000000401334 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.432149125918500E-01 IErMin= 5 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.888D-01 0.217D+00-0.458D+00 0.130D+01 Coeff: 0.266D-01-0.888D-01 0.217D+00-0.458D+00 0.130D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=2.13D-05 DE=-4.01D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.432149078178412E-01 Delta-E= -0.000000004774 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.432149078178412E-01 IErMin= 6 ErrMin= 8.07D-07 ErrMax= 8.07D-07 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02 0.243D-01-0.597D-01 0.132D+00-0.479D+00 0.139D+01 Coeff: -0.729D-02 0.243D-01-0.597D-01 0.132D+00-0.479D+00 0.139D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=4.03D-06 DE=-4.77D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.432149075571147E-01 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.432149075571147E-01 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 3.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.158D-02 0.392D-02-0.999D-02 0.627D-01-0.466D+00 Coeff-Com: 0.141D+01 Coeff: 0.472D-03-0.158D-02 0.392D-02-0.999D-02 0.627D-01-0.466D+00 Coeff: 0.141D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.43D-06 DE=-2.61D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.432149075320609E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.432149075320609E-01 IErMin= 8 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.695D-03 0.169D-02-0.305D-02-0.145D-02 0.126D+00 Coeff-Com: -0.608D+00 0.149D+01 Coeff: 0.209D-03-0.695D-03 0.169D-02-0.305D-02-0.145D-02 0.126D+00 Coeff: -0.608D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=3.91D-07 DE=-2.51D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.432149075305688E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.432149075305688E-01 IErMin= 9 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.97D-14 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.618D-03-0.151D-02 0.293D-02-0.354D-02-0.548D-01 Coeff-Com: 0.321D+00-0.100D+01 0.174D+01 Coeff: -0.185D-03 0.618D-03-0.151D-02 0.293D-02-0.354D-02-0.548D-01 Coeff: 0.321D+00-0.100D+01 0.174D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=2.04D-07 DE=-1.49D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.432149075303840E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.20D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.432149075303840E-01 IErMin=10 ErrMin= 7.20D-09 ErrMax= 7.20D-09 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 1.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.385D-03 0.940D-03-0.184D-02 0.260D-02 0.288D-01 Coeff-Com: -0.178D+00 0.595D+00-0.128D+01 0.184D+01 Coeff: 0.115D-03-0.385D-03 0.940D-03-0.184D-02 0.260D-02 0.288D-01 Coeff: -0.178D+00 0.595D+00-0.128D+01 0.184D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=9.21D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.432149075302135E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.01D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.432149075302135E-01 IErMin=11 ErrMin= 3.01D-09 ErrMax= 3.01D-09 EMaxC= 1.00D-01 BMatC= 3.57D-16 BMatP= 2.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.176D-03-0.429D-03 0.832D-03-0.116D-02-0.127D-01 Coeff-Com: 0.794D-01-0.272D+00 0.644D+00-0.129D+01 0.185D+01 Coeff: -0.527D-04 0.176D-03-0.429D-03 0.832D-03-0.116D-02-0.127D-01 Coeff: 0.794D-01-0.272D+00 0.644D+00-0.129D+01 0.185D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=4.25D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.03D-09 MaxDP=4.25D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.432149075302E-01 A.U. after 12 cycles Convg = 0.6031D-08 -V/T = 1.0009 KE=-4.959050438578D+01 PE=-1.690940390492D+02 EE= 9.892867428431D+01 Leave Link 502 at Tue Nov 10 14:45:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:45:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.19025952D-02 5.42986541D-02-1.27500959D-01 Cartesian Forces: Max 0.033332881 RMS 0.007604904 Leave Link 716 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 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: 0.043214907530 ONIOM: gridpoint 2 method: high system: model energy: -230.770184101412 ONIOM: gridpoint 3 method: low system: real energy: -0.026715965880 ONIOM: extrapolated energy = -230.840114974823 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.59990127D-02 4.55324570D-02-7.39537010D-02 ONIOM: Dipole moment (Debye): X= 0.2186 Y= 0.1157 Z= -0.1880 Tot= 0.3107 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.59990127D-02 4.55324570D-02-7.39537010D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005000988 -0.001196185 -0.001273020 2 1 -0.000663582 0.000270530 0.000104709 3 1 -0.000033673 -0.000192103 -0.000725242 4 6 -0.000318180 -0.000417920 0.000246518 5 1 -0.000271421 0.000231563 0.000325794 6 1 0.000215059 0.000180502 -0.000068519 7 6 0.001355851 0.002481872 -0.001446752 8 1 0.000392641 0.000369645 -0.002754900 9 1 0.000188586 -0.000751654 -0.000284213 10 6 0.000656117 -0.004019137 -0.000233709 11 1 0.001937937 0.000299540 -0.000843982 12 1 -0.000500514 0.000871381 -0.000141803 13 6 0.001115281 0.003136278 0.001841293 14 1 -0.000172324 -0.000378330 0.000406610 15 1 -0.001421758 0.000489575 0.001111022 16 6 -0.000002296 -0.000570392 -0.000962932 17 1 0.000072970 0.000142840 0.000014641 18 1 -0.000220697 -0.000298041 0.000571825 19 6 -0.002558581 -0.000206460 -0.002689745 20 1 0.001625884 -0.001558511 -0.000392203 21 1 -0.001243364 -0.000032317 0.000290969 22 6 0.001930705 0.002003407 0.000971353 23 1 0.000980993 0.001742448 0.000657801 24 1 -0.000306589 0.000457498 -0.000399514 25 6 -0.001526634 -0.002350211 0.000887774 26 1 -0.000928254 0.000140274 -0.000258793 27 1 0.000521874 -0.001170078 0.000181283 28 6 0.002195016 0.002763187 -0.000511692 29 1 -0.000159034 0.000568337 0.000077271 30 1 -0.000380492 -0.001053805 -0.000098185 31 6 -0.000869405 -0.000630792 -0.000573988 32 6 -0.000171966 -0.000413909 0.000879196 33 6 0.000099155 -0.000375258 -0.000185906 34 6 0.002130322 -0.002387097 0.002505613 35 1 -0.000402790 -0.000192713 0.000108130 36 6 0.001555940 0.000750646 -0.002144468 37 1 -0.000008155 -0.000079674 -0.000153303 38 6 0.000509054 0.001636767 0.004581702 39 1 -0.000180593 -0.000054899 0.000512709 40 1 -0.000142096 -0.000206804 -0.000133344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000988 RMS 0.001297046 Leave Link 716 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005340090 RMS 0.001179757 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11798D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00272 0.00292 0.00363 0.00468 Eigenvalues --- 0.00590 0.00979 0.01159 0.01643 0.01686 Eigenvalues --- 0.01742 0.01893 0.01987 0.02060 0.02313 Eigenvalues --- 0.02340 0.02445 0.02543 0.02689 0.03169 Eigenvalues --- 0.03331 0.03516 0.03558 0.03751 0.04244 Eigenvalues --- 0.04530 0.04552 0.04601 0.04677 0.04764 Eigenvalues --- 0.04830 0.05048 0.05085 0.05226 0.05543 Eigenvalues --- 0.06369 0.06536 0.07598 0.08018 0.08203 Eigenvalues --- 0.08424 0.08607 0.08695 0.08795 0.09056 Eigenvalues --- 0.09567 0.10082 0.10163 0.10194 0.10792 Eigenvalues --- 0.12137 0.12273 0.12625 0.12896 0.13299 Eigenvalues --- 0.13460 0.13950 0.14430 0.15860 0.15905 Eigenvalues --- 0.15940 0.15968 0.17284 0.20700 0.21151 Eigenvalues --- 0.21921 0.22010 0.22634 0.22787 0.23243 Eigenvalues --- 0.24228 0.24653 0.25614 0.26812 0.27209 Eigenvalues --- 0.27759 0.27943 0.28392 0.29120 0.30017 Eigenvalues --- 0.30660 0.32620 0.34676 0.36730 0.36963 Eigenvalues --- 0.37091 0.37202 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37252 0.37312 0.37459 0.37620 Eigenvalues --- 0.38018 0.39827 0.41156 0.44271 0.45965 Eigenvalues --- 0.47183 0.49731 0.58241 0.635821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10769868D-03 EMin= 3.91016649D-04 Quartic linear search produced a step of 0.01117. Iteration 1 RMS(Cart)= 0.07643483 RMS(Int)= 0.00202318 Iteration 2 RMS(Cart)= 0.00308150 RMS(Int)= 0.00030012 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00030011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12467 -0.00031 0.00003 0.00366 0.00369 2.12837 R2 2.12386 -0.00025 0.00000 0.00011 0.00011 2.12397 R3 2.88317 0.00323 0.00000 0.00468 0.00475 2.88792 R4 2.77425 0.00534 -0.00006 0.00441 0.00426 2.77851 R5 2.11943 0.00036 0.00000 0.00058 0.00058 2.12001 R6 2.11993 -0.00013 -0.00002 -0.00102 -0.00104 2.11889 R7 2.87061 0.00337 -0.00002 0.00670 0.00698 2.87759 R8 2.12488 -0.00148 0.00003 0.00044 0.00047 2.12535 R9 2.11824 0.00046 -0.00002 -0.00074 -0.00076 2.11748 R10 2.87500 0.00001 0.00008 0.00165 0.00172 2.87671 R11 2.12501 -0.00101 -0.00002 -0.00210 -0.00211 2.12290 R12 2.11894 0.00091 0.00003 0.00470 0.00472 2.12366 R13 2.87108 -0.00190 0.00000 -0.01446 -0.01417 2.85691 R14 2.12552 -0.00056 0.00010 0.00801 0.00811 2.13363 R15 2.12343 -0.00139 0.00000 -0.00363 -0.00363 2.11981 R16 2.87989 -0.00105 -0.00005 -0.01210 -0.01204 2.86785 R17 2.12072 0.00012 0.00003 0.00232 0.00234 2.12306 R18 2.11637 0.00033 0.00002 0.00267 0.00268 2.11905 R19 2.85906 0.00003 -0.00002 -0.00636 -0.00625 2.85282 R20 2.11589 -0.00098 0.00001 0.00242 0.00243 2.11832 R21 2.13365 -0.00059 0.00000 -0.00158 -0.00159 2.13207 R22 2.85052 0.00263 -0.00005 -0.00260 -0.00250 2.84802 R23 2.13741 -0.00138 0.00002 0.00040 0.00042 2.13783 R24 2.12688 0.00013 -0.00002 -0.00239 -0.00241 2.12447 R25 2.87501 0.00118 0.00000 -0.00181 -0.00197 2.87304 R26 2.12967 -0.00037 -0.00001 -0.00150 -0.00151 2.12815 R27 2.13188 -0.00026 0.00001 0.00113 0.00114 2.13302 R28 2.86883 -0.00017 -0.00003 -0.00400 -0.00435 2.86448 R29 2.13231 -0.00002 0.00000 -0.00053 -0.00053 2.13178 R30 2.13337 -0.00104 0.00002 0.00255 0.00257 2.13594 R31 2.77483 0.00096 -0.00004 -0.00185 -0.00207 2.77276 R32 2.64965 0.00051 0.00001 0.00020 0.00026 2.64990 R33 2.65568 -0.00061 0.00000 0.00139 0.00125 2.65693 R34 2.63854 -0.00003 -0.00001 0.00103 0.00093 2.63947 R35 2.03451 -0.00017 0.00000 -0.00007 -0.00007 2.03445 R36 2.63161 -0.00092 0.00000 -0.00117 -0.00122 2.63039 R37 2.03370 -0.00013 0.00000 0.00021 0.00021 2.03391 R38 2.64401 0.00340 -0.00002 0.00378 0.00362 2.64762 R39 2.03380 -0.00016 0.00000 0.00030 0.00030 2.03410 R40 2.65400 -0.00113 -0.00002 -0.00096 -0.00089 2.65311 R41 2.03313 -0.00001 0.00000 0.00037 0.00037 2.03349 A1 1.87243 -0.00064 0.00000 -0.00253 -0.00262 1.86981 A2 1.89979 0.00182 0.00000 0.00286 0.00289 1.90268 A3 1.92272 0.00097 0.00002 0.00415 0.00450 1.92723 A4 1.90283 -0.00058 0.00008 -0.00313 -0.00266 1.90017 A5 1.92478 0.00134 0.00000 -0.00417 -0.00405 1.92073 A6 1.93980 -0.00284 -0.00010 0.00265 0.00178 1.94158 A7 1.90117 -0.00255 0.00003 -0.00638 -0.00634 1.89484 A8 1.88471 -0.00046 0.00008 0.00641 0.00665 1.89136 A9 1.97675 0.00487 -0.00023 0.00708 0.00648 1.98322 A10 1.86805 0.00074 -0.00006 -0.00775 -0.00785 1.86021 A11 1.91518 -0.00119 0.00006 -0.00302 -0.00273 1.91245 A12 1.91464 -0.00160 0.00013 0.00289 0.00294 1.91758 A13 1.91688 0.00126 0.00004 0.00946 0.00943 1.92631 A14 1.90954 0.00041 0.00007 0.00324 0.00327 1.91281 A15 1.95726 -0.00173 -0.00007 -0.01164 -0.01153 1.94573 A16 1.87795 -0.00107 0.00002 -0.00503 -0.00500 1.87295 A17 1.90324 -0.00023 -0.00004 -0.00364 -0.00381 1.89943 A18 1.89718 0.00137 -0.00002 0.00779 0.00785 1.90503 A19 1.89176 0.00050 -0.00003 -0.00952 -0.00983 1.88194 A20 1.89197 -0.00096 -0.00012 -0.00724 -0.00740 1.88457 A21 1.97055 0.00263 -0.00004 0.02256 0.02302 1.99357 A22 1.86951 0.00046 -0.00001 0.00329 0.00329 1.87280 A23 1.93854 -0.00280 0.00025 -0.00366 -0.00351 1.93503 A24 1.89832 0.00010 -0.00005 -0.00640 -0.00657 1.89175 A25 1.88771 0.00072 -0.00016 -0.00488 -0.00518 1.88253 A26 1.92892 -0.00095 0.00010 0.00621 0.00655 1.93547 A27 1.99960 -0.00089 0.00024 -0.00380 -0.00398 1.99562 A28 1.85677 0.00013 -0.00009 -0.00057 -0.00065 1.85612 A29 1.87782 0.00002 -0.00019 -0.01001 -0.01004 1.86777 A30 1.90685 0.00106 0.00007 0.01249 0.01255 1.91941 A31 1.89823 -0.00062 -0.00005 -0.00224 -0.00211 1.89613 A32 1.92356 -0.00050 -0.00003 -0.00803 -0.00832 1.91525 A33 1.93304 0.00224 0.00015 0.01586 0.01598 1.94903 A34 1.87091 0.00043 -0.00006 -0.00393 -0.00403 1.86688 A35 1.90981 -0.00015 -0.00004 -0.00060 -0.00083 1.90898 A36 1.92697 -0.00144 0.00003 -0.00171 -0.00147 1.92550 A37 1.86969 0.00193 -0.00014 0.00048 0.00030 1.86999 A38 1.87232 0.00116 0.00000 0.00368 0.00357 1.87589 A39 2.04297 -0.00332 -0.00008 -0.00787 -0.00783 2.03514 A40 1.86537 -0.00115 0.00007 0.00251 0.00262 1.86799 A41 1.95512 -0.00001 0.00015 -0.00753 -0.00770 1.94742 A42 1.84934 0.00152 0.00001 0.01022 0.01043 1.85977 A43 1.83597 0.00031 0.00005 0.00839 0.00884 1.84481 A44 1.87761 0.00036 0.00011 0.01453 0.01515 1.89276 A45 2.15765 -0.00046 -0.00023 -0.02935 -0.03119 2.12646 A46 1.85483 -0.00029 -0.00002 -0.00391 -0.00424 1.85059 A47 1.84551 0.00034 -0.00001 0.00429 0.00465 1.85015 A48 1.87240 -0.00027 0.00012 0.00801 0.00884 1.88124 A49 1.86454 0.00122 0.00017 0.01762 0.01842 1.88295 A50 1.86117 -0.00068 0.00002 -0.00220 -0.00176 1.85941 A51 2.16543 -0.00101 -0.00026 -0.02505 -0.02742 2.13802 A52 1.85112 -0.00022 0.00004 0.00315 0.00292 1.85404 A53 1.86961 0.00055 0.00007 0.01061 0.01148 1.88109 A54 1.83105 0.00016 0.00001 -0.00133 -0.00098 1.83008 A55 1.86215 0.00101 0.00002 0.00187 0.00260 1.86475 A56 1.88226 -0.00195 0.00004 -0.00271 -0.00235 1.87991 A57 2.05878 0.00243 -0.00026 -0.00756 -0.00958 2.04920 A58 1.85818 0.00015 0.00005 0.00194 0.00177 1.85996 A59 1.89512 -0.00168 0.00010 0.00462 0.00537 1.90049 A60 1.89766 -0.00012 0.00007 0.00265 0.00309 1.90075 A61 2.12492 0.00219 -0.00010 0.00202 0.00160 2.12652 A62 2.07727 -0.00251 0.00007 -0.00069 -0.00050 2.07677 A63 2.07742 0.00034 0.00001 -0.00207 -0.00193 2.07549 A64 2.09379 -0.00034 -0.00001 0.00033 0.00031 2.09410 A65 2.08994 0.00050 0.00000 0.00310 0.00310 2.09305 A66 2.09209 -0.00014 0.00000 -0.00226 -0.00232 2.08977 A67 2.10072 0.00043 0.00000 0.00246 0.00226 2.10298 A68 2.09187 -0.00019 0.00000 -0.00117 -0.00108 2.09079 A69 2.08822 -0.00029 0.00000 -0.00139 -0.00131 2.08691 A70 2.10075 -0.00058 0.00000 0.00144 0.00126 2.10201 A71 2.08563 0.00016 -0.00002 -0.00362 -0.00358 2.08204 A72 2.09401 0.00038 0.00002 0.00151 0.00159 2.09560 A73 2.09359 0.00028 -0.00001 0.00086 0.00086 2.09446 A74 2.09061 0.00010 -0.00001 -0.00170 -0.00174 2.08887 A75 2.09319 -0.00038 0.00001 0.00130 0.00131 2.09449 A76 2.09362 0.00331 -0.00006 -0.00063 -0.00071 2.09291 A77 2.10058 -0.00319 0.00004 0.00180 0.00167 2.10224 A78 2.08085 -0.00022 0.00002 -0.00261 -0.00249 2.07836 D1 2.79665 -0.00045 -0.00092 -0.00297 -0.00376 2.79289 D2 0.77372 0.00027 -0.00091 0.00609 0.00529 0.77901 D3 -1.35017 -0.00053 -0.00098 -0.00667 -0.00750 -1.35767 D4 0.75934 -0.00039 -0.00097 0.00019 -0.00075 0.75859 D5 -1.26359 0.00033 -0.00095 0.00926 0.00830 -1.25529 D6 2.89571 -0.00046 -0.00102 -0.00350 -0.00449 2.89122 D7 -1.36589 0.00016 -0.00096 0.00579 0.00494 -1.36095 D8 2.89436 0.00087 -0.00095 0.01486 0.01399 2.90835 D9 0.77047 0.00008 -0.00102 0.00210 0.00121 0.77168 D10 0.26616 -0.00027 0.00035 -0.06693 -0.06644 0.19973 D11 -3.01319 -0.00113 0.00035 -0.07935 -0.07902 -3.09220 D12 2.32977 0.00037 0.00037 -0.07004 -0.06939 2.26038 D13 -0.94958 -0.00049 0.00037 -0.08246 -0.08197 -1.03155 D14 -1.84102 -0.00134 0.00040 -0.07504 -0.07429 -1.91531 D15 1.16281 -0.00220 0.00040 -0.08745 -0.08687 1.07594 D16 0.19408 0.00130 -0.00234 0.04135 0.03909 0.23318 D17 2.25170 0.00098 -0.00225 0.04273 0.04057 2.29227 D18 -1.92507 0.00186 -0.00227 0.04719 0.04515 -1.87991 D19 2.32264 0.00050 -0.00242 0.03582 0.03339 2.35603 D20 -1.90293 0.00018 -0.00233 0.03720 0.03486 -1.86807 D21 0.20349 0.00107 -0.00235 0.04166 0.03945 0.24294 D22 -1.91294 -0.00024 -0.00238 0.02633 0.02399 -1.88895 D23 0.14467 -0.00056 -0.00229 0.02772 0.02546 0.17014 D24 2.25109 0.00032 -0.00231 0.03218 0.03005 2.28114 D25 0.97352 0.00024 -0.00022 -0.01184 -0.01206 0.96146 D26 -1.05003 -0.00006 -0.00013 -0.00681 -0.00692 -1.05696 D27 3.12879 -0.00120 0.00004 -0.00813 -0.00816 3.12063 D28 -1.15344 -0.00007 -0.00020 -0.01360 -0.01379 -1.16723 D29 3.10619 -0.00036 -0.00011 -0.00857 -0.00866 3.09753 D30 1.00182 -0.00151 0.00006 -0.00990 -0.00989 0.99193 D31 3.08708 0.00057 -0.00019 -0.00993 -0.01007 3.07701 D32 1.06353 0.00028 -0.00010 -0.00490 -0.00494 1.05859 D33 -1.04084 -0.00087 0.00007 -0.00622 -0.00617 -1.04701 D34 2.35011 -0.00011 0.00340 0.04743 0.05098 2.40109 D35 0.32401 -0.00017 0.00354 0.04752 0.05119 0.37520 D36 -1.83907 -0.00014 0.00320 0.02874 0.03210 -1.80698 D37 -1.80391 0.00036 0.00351 0.04854 0.05215 -1.75176 D38 2.45318 0.00030 0.00366 0.04863 0.05235 2.50553 D39 0.29009 0.00033 0.00331 0.02985 0.03326 0.32335 D40 0.24937 -0.00066 0.00361 0.04650 0.05012 0.29949 D41 -1.77673 -0.00072 0.00375 0.04659 0.05033 -1.72640 D42 2.34337 -0.00069 0.00341 0.02781 0.03124 2.37461 D43 -2.74652 -0.00040 0.00026 -0.00146 -0.00101 -2.74753 D44 -0.70026 -0.00053 0.00013 -0.01213 -0.01177 -0.71203 D45 1.43727 -0.00119 0.00025 -0.00904 -0.00854 1.42873 D46 -0.64702 -0.00004 0.00008 -0.01721 -0.01707 -0.66410 D47 1.39924 -0.00017 -0.00005 -0.02788 -0.02784 1.37141 D48 -2.74641 -0.00082 0.00007 -0.02479 -0.02461 -2.77102 D49 1.36187 0.00068 -0.00010 -0.01682 -0.01685 1.34502 D50 -2.87505 0.00054 -0.00022 -0.02749 -0.02761 -2.90266 D51 -0.73752 -0.00011 -0.00011 -0.02440 -0.02438 -0.76190 D52 -1.06096 -0.00011 -0.00127 -0.05696 -0.05799 -1.11895 D53 0.93667 0.00005 -0.00126 -0.05207 -0.05310 0.88356 D54 3.01057 0.00077 -0.00130 -0.04112 -0.04195 2.96862 D55 3.12976 -0.00064 -0.00128 -0.06370 -0.06493 3.06483 D56 -1.15581 -0.00048 -0.00126 -0.05881 -0.06004 -1.21584 D57 0.91810 0.00024 -0.00130 -0.04786 -0.04889 0.86921 D58 1.07459 -0.00021 -0.00120 -0.05752 -0.05865 1.01594 D59 3.07221 -0.00005 -0.00118 -0.05263 -0.05376 3.01845 D60 -1.13707 0.00067 -0.00122 -0.04168 -0.04261 -1.17968 D61 -2.68194 -0.00062 0.00133 -0.00192 -0.00071 -2.68265 D62 -0.70982 -0.00065 0.00137 0.00374 0.00530 -0.70453 D63 1.48574 -0.00106 0.00147 0.00532 0.00687 1.49261 D64 1.43219 -0.00053 0.00146 0.01073 0.01207 1.44426 D65 -2.87887 -0.00056 0.00150 0.01639 0.01808 -2.86080 D66 -0.68331 -0.00097 0.00160 0.01797 0.01965 -0.66366 D67 -0.59576 -0.00005 0.00129 0.00559 0.00681 -0.58895 D68 1.37637 -0.00008 0.00133 0.01125 0.01281 1.38917 D69 -2.71126 -0.00049 0.00143 0.01282 0.01438 -2.69688 D70 2.01796 -0.00034 -0.00230 -0.10657 -0.10909 1.90887 D71 -2.29155 -0.00035 -0.00217 -0.09600 -0.09811 -2.38966 D72 -0.16650 -0.00156 -0.00236 -0.11934 -0.12154 -0.28803 D73 -0.09317 -0.00077 -0.00219 -0.10105 -0.10333 -0.19650 D74 1.88051 -0.00078 -0.00206 -0.09047 -0.09235 1.78816 D75 -2.27762 -0.00199 -0.00224 -0.11382 -0.11578 -2.39340 D76 -2.06740 -0.00048 -0.00221 -0.10209 -0.10459 -2.17200 D77 -0.09373 -0.00049 -0.00208 -0.09152 -0.09361 -0.18734 D78 2.03132 -0.00170 -0.00227 -0.11487 -0.11704 1.91429 D79 2.95509 0.00207 0.00204 0.12819 0.12992 3.08501 D80 -1.33766 0.00182 0.00212 0.13006 0.13211 -1.20555 D81 0.81881 0.00179 0.00207 0.12575 0.12730 0.94611 D82 0.77284 0.00056 0.00194 0.11242 0.11444 0.88728 D83 2.76327 0.00031 0.00203 0.11429 0.11663 2.87990 D84 -1.36344 0.00028 0.00197 0.10998 0.11182 -1.25162 D85 -1.18950 0.00051 0.00186 0.10505 0.10677 -1.08272 D86 0.80093 0.00025 0.00195 0.10692 0.10897 0.90990 D87 2.95740 0.00023 0.00189 0.10262 0.10416 3.06156 D88 0.53021 0.00247 -0.00037 0.00427 0.00417 0.53438 D89 -2.51972 0.00230 -0.00007 0.01379 0.01432 -2.50539 D90 -1.58924 0.00077 -0.00030 0.00336 0.00315 -1.58610 D91 1.64402 0.00059 0.00001 0.01289 0.01330 1.65732 D92 2.67895 0.00155 -0.00045 -0.00282 -0.00353 2.67542 D93 -0.37098 0.00137 -0.00014 0.00670 0.00662 -0.36436 D94 -2.87835 0.00021 0.00023 0.00138 0.00209 -2.87626 D95 0.13296 0.00032 0.00018 0.01152 0.01203 0.14499 D96 0.17156 0.00023 -0.00007 -0.00807 -0.00798 0.16358 D97 -3.10031 0.00035 -0.00012 0.00206 0.00196 -3.09835 D98 2.92011 -0.00062 -0.00023 -0.01263 -0.01342 2.90668 D99 -0.14706 0.00013 -0.00024 -0.01091 -0.01142 -0.15848 D100 -0.13235 -0.00089 0.00008 -0.00359 -0.00375 -0.13610 D101 3.08367 -0.00015 0.00006 -0.00186 -0.00175 3.08192 D102 -0.04752 0.00052 0.00002 0.01453 0.01465 -0.03287 D103 3.01362 -0.00007 -0.00005 0.00509 0.00491 3.01853 D104 -3.05868 0.00035 0.00007 0.00397 0.00433 -3.05434 D105 0.00247 -0.00023 0.00000 -0.00546 -0.00541 -0.00294 D106 -0.03143 0.00060 -0.00003 0.00833 0.00841 -0.02302 D107 -3.05748 0.00069 0.00000 0.00370 0.00395 -3.05353 D108 3.03589 -0.00014 -0.00002 0.00662 0.00642 3.04231 D109 0.00984 -0.00005 0.00002 0.00199 0.00196 0.01180 D110 2.88864 -0.00174 0.00002 -0.02155 -0.02192 2.86672 D111 -0.11675 -0.00065 0.00002 -0.00962 -0.00984 -0.12659 D112 -0.17212 -0.00114 0.00009 -0.01184 -0.01186 -0.18398 D113 3.10568 -0.00005 0.00009 0.00009 0.00022 3.10590 D114 -2.84883 0.00069 -0.00001 0.01026 0.01056 -2.83827 D115 0.15600 0.00012 -0.00002 -0.00192 -0.00178 0.15423 D116 0.17705 0.00064 -0.00005 0.01470 0.01483 0.19188 D117 -3.10130 0.00006 -0.00005 0.00252 0.00249 -3.09881 Item Value Threshold Converged? Maximum Force 0.005340 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.308147 0.001800 NO RMS Displacement 0.076652 0.001200 NO Predicted change in Energy=-2.058921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.339193 1.267854 1.635654 2 1 0 -0.292746 0.176219 1.362359 3 1 0 -1.381514 1.473238 2.002617 4 6 0 -0.081729 2.105917 0.383923 5 1 0 -0.479440 3.140279 0.558546 6 1 0 -0.678231 1.672072 -0.460591 7 6 0 1.387954 2.183645 -0.006933 8 1 0 1.984000 1.413775 0.556050 9 1 0 1.498860 1.958097 -1.098902 10 6 0 1.969024 3.561107 0.280001 11 1 0 1.785365 3.792907 1.363765 12 1 0 1.393428 4.313244 -0.324888 13 6 0 3.435917 3.698433 -0.059031 14 1 0 3.582728 4.697985 -0.563150 15 1 0 3.748958 2.920190 -0.803796 16 6 0 4.361369 3.667270 1.143332 17 1 0 5.325767 4.173228 0.867390 18 1 0 3.910775 4.257778 1.983389 19 6 0 4.647260 2.253932 1.590288 20 1 0 3.675276 1.812583 1.932375 21 1 0 4.973338 1.670451 0.681358 22 6 0 5.729827 2.078925 2.624111 23 1 0 6.133217 1.033159 2.470937 24 1 0 6.575148 2.777225 2.375745 25 6 0 5.445465 2.204754 4.112321 26 1 0 5.519767 1.177019 4.566743 27 1 0 6.293649 2.806040 4.551756 28 6 0 4.187232 2.858106 4.648682 29 1 0 4.218471 2.754743 5.771590 30 1 0 4.251912 3.964136 4.424906 31 6 0 2.900781 2.348701 4.160347 32 6 0 2.730555 1.008706 3.783801 33 6 0 1.845103 3.253269 3.950337 34 6 0 1.612865 0.630227 3.036521 35 1 0 3.512971 0.293984 3.973609 36 6 0 0.715743 2.866811 3.234310 37 1 0 1.939516 4.272162 4.284050 38 6 0 0.636621 1.574254 2.691947 39 1 0 1.549341 -0.374726 2.656161 40 1 0 -0.047606 3.591687 3.011155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126283 0.000000 3 H 1.123956 1.810415 0.000000 4 C 1.528223 2.173844 2.170229 0.000000 5 H 2.164672 3.076787 2.382877 1.121861 0.000000 6 H 2.161616 2.389419 2.569346 1.121268 1.798275 7 C 2.553390 2.954568 3.494700 1.522754 2.173034 8 H 2.565943 2.713899 3.663711 2.185389 3.008215 9 H 3.366403 3.527428 4.260407 2.172299 2.838725 10 C 3.524864 4.212430 4.307286 2.516737 2.499932 11 H 3.311128 4.171209 3.977201 2.700383 2.490712 12 H 4.014984 4.775454 4.602523 2.747871 2.379903 13 C 4.799076 5.322525 5.692937 3.886663 4.002869 14 H 5.655263 6.258854 6.451810 4.587375 4.492868 15 H 5.039257 5.343873 6.024232 4.092417 4.447894 16 C 5.300458 5.822043 6.207484 4.770287 4.904398 17 H 6.412737 6.912941 7.318900 5.809348 5.904472 18 H 5.207955 5.891892 5.980164 4.809250 4.748996 19 C 5.083220 5.364001 6.093080 4.882680 5.304070 20 H 4.062110 4.329873 5.068650 4.074167 4.572947 21 H 5.412555 5.516170 6.493748 5.082500 5.648740 22 C 6.202249 6.440784 7.164097 6.228431 6.629330 23 H 6.530304 6.576952 7.542160 6.643192 7.198918 24 H 7.115760 7.413511 8.071436 6.980832 7.293917 25 C 6.361913 6.678646 7.182870 6.667878 6.972017 26 H 6.551866 6.712301 7.368186 7.052347 7.477333 27 H 7.407041 7.776169 8.196499 7.648951 7.869700 28 C 5.665312 6.169492 6.319055 6.080953 6.211816 29 H 6.331596 6.814777 6.870753 6.923847 7.028146 30 H 6.010666 6.661938 6.618727 6.209909 6.165482 31 C 4.247322 4.769385 4.874453 4.818267 5.002545 32 C 3.755669 3.961914 4.505277 4.546645 5.024932 33 C 3.751104 4.553708 4.168115 4.212886 4.113455 34 C 2.485866 2.576877 3.278099 3.476433 4.101032 35 H 4.610165 4.616922 5.406610 5.393590 5.975231 36 C 2.495046 3.429364 2.803142 3.056081 2.943291 37 H 4.607861 5.504182 4.905931 4.897861 4.583872 38 C 1.470324 2.141502 2.135006 2.475009 2.872181 39 H 2.702973 2.317487 3.525904 3.738588 4.568500 40 H 2.716105 3.800532 2.698942 3.018447 2.530917 6 7 8 9 10 6 H 0.000000 7 C 2.176382 0.000000 8 H 2.861425 1.124687 0.000000 9 H 2.286696 1.120522 1.808457 0.000000 10 C 3.335399 1.522292 2.165055 2.166118 0.000000 11 H 3.727671 2.150924 2.520344 3.084371 1.123391 12 H 3.359461 2.153211 3.087353 2.481316 1.123793 13 C 4.603652 2.547832 2.775978 2.803978 1.511813 14 H 5.227088 3.383536 3.820285 3.483752 2.146494 15 H 4.612547 2.598428 2.689525 2.464884 2.180264 16 C 5.652517 3.516453 3.327916 4.017816 2.545570 17 H 6.638321 4.497693 4.344988 4.839249 3.462288 18 H 5.806711 3.824661 3.719961 4.539426 2.675309 19 C 5.736334 3.630307 2.977997 4.151107 3.255535 20 H 4.969814 3.021662 2.216694 3.734515 2.949402 21 H 5.765786 3.686745 3.002953 3.914597 3.572334 22 C 7.123491 5.077915 4.330187 5.637066 4.672831 23 H 7.442976 5.475489 4.585593 5.922544 5.341463 24 H 7.866236 5.739030 5.123371 6.205872 5.120839 25 C 7.661262 5.782049 5.025381 6.541665 5.349020 26 H 7.995896 6.245293 5.351949 6.991232 6.055395 27 H 8.661214 6.725687 6.039631 7.459152 6.125390 28 C 7.154305 5.474085 4.867233 6.408751 4.949751 29 H 7.999372 6.459822 5.830344 7.431998 5.988972 30 H 7.309443 5.568985 5.159052 6.489680 4.749132 31 C 5.883896 4.436453 3.834780 5.456891 4.170754 32 C 5.484044 4.189597 3.337634 5.124374 4.401283 33 C 5.322000 4.124690 3.863187 5.224191 3.685307 34 C 4.308638 3.424370 2.627627 4.344878 4.039222 35 H 6.255192 4.891955 3.907863 5.705812 5.167263 36 C 4.125878 3.379977 3.300434 4.496195 3.283399 37 H 6.010382 4.804025 4.697908 5.875819 4.066802 38 C 3.417149 2.867022 2.530462 3.906576 3.397112 39 H 4.343455 3.696401 2.792513 4.420985 4.616606 40 H 4.016919 3.626606 3.859827 4.685375 3.395134 11 12 13 14 15 11 H 0.000000 12 H 1.809948 0.000000 13 C 2.181192 2.149520 0.000000 14 H 2.786158 2.235582 1.129067 0.000000 15 H 3.052155 2.778214 1.121753 1.801693 0.000000 16 C 2.588469 3.373666 1.517600 2.140265 2.173587 17 H 3.595201 4.111498 2.157595 2.315167 2.617115 18 H 2.262168 3.415882 2.170215 2.605044 3.095759 19 C 3.257331 4.300708 2.504833 3.426940 2.642439 20 H 2.795848 4.068829 2.753075 3.815986 2.952770 21 H 3.890202 4.562087 2.650387 3.556481 2.294915 22 C 4.481627 5.700274 3.883823 4.650606 4.047482 23 H 5.267434 6.406340 4.558492 5.398299 4.468719 24 H 4.999773 6.041771 4.078177 4.613133 4.256438 25 C 4.844907 6.368167 4.865135 5.616584 5.249590 26 H 5.572046 7.126755 5.665488 6.516527 5.917525 27 H 5.609083 7.075697 5.497486 6.090223 5.930465 28 C 4.175344 5.887203 4.840784 5.560015 5.470416 29 H 5.140692 6.897596 5.958111 6.656522 6.594203 30 H 3.934940 5.554579 4.565319 5.085965 5.355568 31 C 3.339275 5.123365 4.462208 5.319362 5.068404 32 C 3.808114 5.439596 4.743367 5.764804 5.073161 33 C 2.642940 4.427765 4.336346 5.047584 5.131996 34 C 3.581958 4.991176 4.724390 5.777945 4.955286 35 H 4.694504 6.254917 5.278106 6.323154 5.456761 36 C 2.345354 3.901194 4.351671 5.098382 5.050697 37 H 2.963361 4.641358 4.629334 5.135836 5.566693 38 C 2.829506 4.144408 4.462743 5.388218 4.870154 39 H 4.369801 5.557699 5.246148 6.342793 5.259856 40 H 2.472684 3.704916 4.644607 5.213336 5.423896 16 17 18 19 20 16 C 0.000000 17 H 1.123477 0.000000 18 H 1.121352 1.804107 0.000000 19 C 1.509645 2.160243 2.170793 0.000000 20 H 2.129125 3.070986 2.457039 1.120967 0.000000 21 H 2.138974 2.534306 3.085221 1.128242 1.808372 22 C 2.566753 2.763230 2.909790 1.507106 2.184174 23 H 3.441006 3.617094 3.946533 2.115159 2.634203 24 H 2.685487 2.405185 3.073250 2.146515 3.088101 25 C 3.482688 3.797209 3.332047 2.645789 2.835407 26 H 4.388961 4.764464 4.330549 3.283336 3.278107 27 H 4.011581 4.047290 3.792380 3.433033 3.834579 28 C 3.601742 4.162208 3.023127 3.151258 2.955256 29 H 4.719523 5.223924 4.087085 4.232961 3.990276 30 H 3.296792 3.721935 2.482661 3.334091 3.342814 31 C 3.601988 4.478060 3.066563 3.108758 2.418910 32 C 4.086513 5.025413 3.897547 3.167941 2.228563 33 C 3.792396 4.739821 3.024058 3.797446 3.081766 34 C 4.512435 5.571681 4.421381 3.733037 2.621192 35 H 4.484340 5.289930 4.453189 3.287587 2.549338 36 C 4.278260 5.344282 3.702407 4.305259 3.400774 37 H 4.011904 4.811449 3.029704 4.319894 3.820048 38 C 4.544520 5.663193 4.292253 4.214361 3.141206 39 H 5.151105 6.176162 5.243004 4.200361 3.134930 40 H 4.788897 5.814383 4.143520 5.084311 4.264836 21 22 23 24 25 21 H 0.000000 22 C 2.124480 0.000000 23 H 2.225770 1.131288 0.000000 24 H 2.581025 1.124222 1.801702 0.000000 25 C 3.504268 1.520350 2.130676 2.149326 0.000000 26 H 3.954526 2.152064 2.188475 2.911179 1.126171 27 H 4.244145 2.135979 2.738367 2.194334 1.128744 28 C 4.215227 2.661880 3.443815 3.297715 1.515817 29 H 5.258895 3.556339 4.186217 4.133545 2.135691 30 H 4.449224 2.996851 3.993486 3.317416 2.148884 31 C 4.105957 3.230526 3.877293 4.107239 2.549205 32 C 3.884988 3.389083 3.647235 4.459953 2.984828 33 C 4.793474 4.269548 5.050291 5.007923 3.753429 34 C 4.233395 4.383855 4.573382 5.447061 4.280807 35 H 3.855677 3.149859 3.109678 4.254008 2.721180 36 C 5.106462 5.112156 5.770099 5.922650 4.855872 37 H 5.380740 4.683176 5.600504 5.231209 4.073738 38 C 4.781091 5.118597 5.527585 6.067390 5.053709 39 H 4.450432 4.847463 4.798789 5.939037 4.894273 40 H 5.859094 5.984729 6.711220 6.702832 5.771480 26 27 28 29 30 26 H 0.000000 27 H 1.803560 0.000000 28 C 2.146722 2.109288 0.000000 29 H 2.373655 2.407693 1.128088 0.000000 30 H 3.065224 2.350737 1.130293 1.810334 0.000000 31 C 2.897772 3.445854 1.467283 2.120679 2.122540 32 C 2.901901 4.063964 2.508029 3.035432 3.385279 33 C 4.265434 4.511239 2.475764 3.032881 2.554071 34 C 4.231364 5.379576 3.766945 4.333977 4.472934 35 H 2.271297 3.791682 2.735886 3.128227 3.770905 36 C 5.263973 5.731700 3.748567 4.326598 3.889233 37 H 4.741099 4.602135 2.680436 3.115923 2.337070 38 C 5.245738 6.080966 4.252519 4.869024 4.667441 39 H 4.671458 6.018223 4.623831 5.159819 5.409073 40 H 6.264672 6.572838 4.599292 5.149747 4.541284 31 32 33 34 35 31 C 0.000000 32 C 1.402267 0.000000 33 C 1.405989 2.418641 0.000000 34 C 2.423813 1.396748 2.787355 0.000000 35 H 2.152095 1.076582 3.397013 2.145132 0.000000 36 C 2.429068 2.795346 1.391940 2.417903 3.871754 37 H 2.153841 3.395017 1.076300 3.863512 4.289293 38 C 2.807559 2.428281 2.421376 1.401061 3.399284 39 H 3.392053 2.140262 3.863252 1.076401 2.457373 40 H 3.399800 3.871298 2.139845 3.395299 4.947612 36 37 38 39 40 36 C 0.000000 37 H 2.138828 0.000000 38 C 1.403966 3.392791 0.000000 39 H 3.396572 4.939213 2.152408 0.000000 40 H 1.076079 2.456005 2.154088 4.290535 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): 0.7481579 0.4797402 0.3576440 Leave Link 202 at Tue Nov 10 14:45:53 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:53 2009, MaxMem= 104857600 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= 563.242116424 ECS= 6.590042384 EG= 0.704863084 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.537021892 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 657.9768734001 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 Tue Nov 10 14:45:53 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:45:54 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:54 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.158330978513277E-02 DIIS: error= 9.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.158330978513277E-02 IErMin= 1 ErrMin= 9.37D-03 ErrMax= 9.37D-03 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.37D-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=1.79D-03 MaxDP=1.89D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.223432839807174E-01 Delta-E= -0.023926593766 Rises=F Damp=F DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.223432839807174E-01 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 4.12D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: -0.662D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.635D+00 0.163D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=1.62D-02 DE=-2.39D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.286741369642414E-01 Delta-E= -0.006330852984 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.286741369642414E-01 IErMin= 3 ErrMin= 6.50D-04 ErrMax= 6.50D-04 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.50D-03 Coeff-Com: 0.218D+00-0.661D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.657D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=3.36D-03 DE=-6.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.288638689378331E-01 Delta-E= -0.000189731974 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.288638689378331E-01 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 9.28D-07 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.650D-01 0.205D+00-0.542D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.650D-01 0.205D+00-0.541D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=4.91D-04 DE=-1.90D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.288693444264254E-01 Delta-E= -0.000005475489 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.288693444264254E-01 IErMin= 5 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 9.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.442D-01 0.121D+00-0.472D+00 0.138D+01 Coeff: 0.140D-01-0.442D-01 0.121D+00-0.472D+00 0.138D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=1.09D-04 DE=-5.48D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.288696275306393E-01 Delta-E= -0.000000283104 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.288696275306393E-01 IErMin= 6 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.110D-01-0.298D-01 0.121D+00-0.466D+00 0.137D+01 Coeff: -0.349D-02 0.110D-01-0.298D-01 0.121D+00-0.466D+00 0.137D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.91D-05 DE=-2.83D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.288696369137824E-01 Delta-E= -0.000000009383 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.288696369137824E-01 IErMin= 7 ErrMin= 9.14D-07 ErrMax= 9.14D-07 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-03-0.200D-02 0.550D-02-0.225D-01 0.982D-01-0.419D+00 Coeff-Com: 0.134D+01 Coeff: 0.635D-03-0.200D-02 0.550D-02-0.225D-01 0.982D-01-0.419D+00 Coeff: 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=6.18D-06 DE=-9.38D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.288696375125710E-01 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.288696375125710E-01 IErMin= 8 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 7.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-04-0.193D-03 0.477D-03-0.150D-02 0.144D-02 0.425D-01 Coeff-Com: -0.483D+00 0.144D+01 Coeff: 0.625D-04-0.193D-03 0.477D-03-0.150D-02 0.144D-02 0.425D-01 Coeff: -0.483D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=4.52D-06 DE=-5.99D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.288696376588859E-01 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.288696376588859E-01 IErMin= 9 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.393D-03-0.103D-02 0.381D-02-0.139D-01 0.387D-01 Coeff-Com: 0.288D-01-0.767D+00 0.171D+01 Coeff: -0.126D-03 0.393D-03-0.103D-02 0.381D-02-0.139D-01 0.387D-01 Coeff: 0.288D-01-0.767D+00 0.171D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=3.50D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.288696377095903E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.288696377095903E-01 IErMin=10 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.547D-04 0.148D-03-0.528D-03 0.204D-02-0.746D-02 Coeff-Com: 0.220D-01 0.335D-01-0.553D+00 0.150D+01 Coeff: 0.171D-04-0.547D-04 0.148D-03-0.528D-03 0.204D-02-0.746D-02 Coeff: 0.220D-01 0.335D-01-0.553D+00 0.150D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=1.65D-06 DE=-5.07D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.288696377177757E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.288696377177757E-01 IErMin=11 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 9.64D-14 BMatP= 6.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-06-0.914D-06 0.198D-05-0.334D-05 0.150D-04 0.395D-04 Coeff-Com: -0.158D-04 0.209D-01-0.115D-01-0.306D+00 0.130D+01 Coeff: 0.286D-06-0.914D-06 0.198D-05-0.334D-05 0.150D-04 0.395D-04 Coeff: -0.158D-04 0.209D-01-0.115D-01-0.306D+00 0.130D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=3.94D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.288696377184579E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.66D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.288696377184579E-01 IErMin=12 ErrMin= 4.66D-09 ErrMax= 4.66D-09 EMaxC= 1.00D-01 BMatC= 6.41D-15 BMatP= 9.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-07-0.127D-06 0.512D-06 0.133D-05 0.381D-05-0.155D-03 Coeff-Com: 0.351D-03-0.213D-02 0.467D-02 0.137D-01-0.263D+00 0.125D+01 Coeff: 0.449D-07-0.127D-06 0.512D-06 0.133D-05 0.381D-05-0.155D-03 Coeff: 0.351D-03-0.213D-02 0.467D-02 0.137D-01-0.263D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=7.18D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.20D-09 MaxDP=7.18D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.288696377185E-01 A.U. after 13 cycles Convg = 0.4200D-08 -V/T = 0.9998 KE=-1.437710774664D+02 PE=-1.112770222168D+03 EE= 5.985355565965D+02 Leave Link 502 at Tue Nov 10 14:45:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:45:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:45:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:45:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.58705254D-02 4.25400456D-02-9.20696614D-02 Cartesian Forces: Max 0.017456796 RMS 0.005635725 Leave Link 716 at Tue Nov 10 14:45:55 2009, MaxMem= 104857600 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 Tue Nov 10 14:45:55 2009, MaxMem= 104857600 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 203.2764816774 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 Tue Nov 10 14:45:55 2009, MaxMem= 104857600 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 5.917D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:45:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:45:55 2009, MaxMem= 104857600 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= -231.080466942444 Leave Link 401 at Tue Nov 10 14:45:56 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:45:58 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.003279 CU -0.001229 UV -0.003075 TOTAL -230.765600 ITN= 1 MaxIt= 64 E= -230.7580181522 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7671946530 DE=-9.18D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7688109698 DE=-1.62D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7695100768 DE=-6.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7696877672 DE=-1.78D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7697736251 DE=-8.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7697822246 DE=-8.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7697845926 DE=-2.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7697854757 DE=-8.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7697858622 DE=-3.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7697860525 DE=-1.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7697861542 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7697862116 DE=-5.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7697862450 DE=-3.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7697862648 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7697862767 DE=-1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7697862839 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 -230.7697862883 ( 1) 0.9374412 ( 3)-0.1558873 ( 31)-0.1487203 ( 17) 0.1389104 ( 13)-0.1166278 ( 36)-0.1126369 ( 64)-0.1122452 ( 60)-0.0421770 ( 29)-0.0414097 ( 101)-0.0395607 ( 67) 0.0340561 ( 69)-0.0340358 ( 42) 0.0337876 ( 40)-0.0329992 ( 11)-0.0327284 ( 14)-0.0323044 ( 78) 0.0316916 ( 105) 0.0267993 ( 142) 0.0261526 ( 135) 0.0145849 ( 171) 0.0144017 ( 57) 0.0136818 ( 53)-0.0134618 ( 160) 0.0125762 ( 50) 0.0112695 ( 51)-0.0110361 ( 91)-0.0109918 ( 84) 0.0107751 ( 145)-0.0105246 ( 116)-0.0102196 ( 163)-0.0099506 ( 98) 0.0094394 ( 133) 0.0089036 ( 110) 0.0076892 ( 131)-0.0076089 ( 146) 0.0071443 ( 122) 0.0070592 ( 55) 0.0070391 ( 46)-0.0068970 ( 126)-0.0063301 ( 93) 0.0062817 ( 121) 0.0058387 ( 82)-0.0058343 ( 175)-0.0049699 ( 128)-0.0042028 ( 119) 0.0038621 ( 158) 0.0017962 ( 162) 0.0017745 ( 70)-0.0017241 ( 21)-0.0016142 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195817D+01 2 -0.103122D-05 0.189752D+01 3 0.155673D-06 0.272464D-07 0.189306D+01 4 0.215765D-06 -0.337172D-05 0.336490D-06 0.108284D+00 5 -0.554934D-07 0.961197D-07 -0.122815D-05 0.276364D-07 0.103702D+00 6 0.754552D-07 0.993763D-07 0.278643D-06 -0.138242D-06 -0.134455D-05 6 6 0.392578D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:46:45 2009, MaxMem= 104857600 cpu: 46.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:46:45 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433921 TIMES. Leave Link 702 at Tue Nov 10 14:46:49 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876471 KCalc= 0 KAssym= 607338 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:47:00 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.86900188D-02 3.92531390D-02-1.15914425D-01 Cartesian Forces: Max 0.019648809 RMS 0.003391467 Leave Link 716 at Tue Nov 10 14:47:00 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:00 2009, MaxMem= 104857600 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= 85.961846696 ECS= 2.334330953 EG= 0.203137564 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.499315213 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 119.7837370482 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 Tue Nov 10 14:47:01 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:47:01 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.592916816087268E-01 DIIS: error= 9.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.592916816087268E-01 IErMin= 1 ErrMin= 9.11D-03 ErrMax= 9.11D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.11D-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=3.82D-03 MaxDP=1.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.473315220569930E-01 Delta-E= -0.011960159552 Rises=F Damp=F DIIS: error= 4.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.473315220569930E-01 IErMin= 2 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02 Coeff-Com: -0.789D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.756D+00 0.176D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=1.75D-02 DE=-1.20D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.435742890240078E-01 Delta-E= -0.003757233033 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.435742890240078E-01 IErMin= 3 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 5.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.273D+00-0.724D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.272D+00-0.720D+00 0.145D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=2.59D-03 DE=-3.76D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.434938536031808E-01 Delta-E= -0.000080435421 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.434938536031808E-01 IErMin= 4 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.274D+00-0.606D+00 0.143D+01 Coeff: -0.102D+00 0.274D+00-0.606D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=2.57D-04 DE=-8.04D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.434924358222588E-01 Delta-E= -0.000001417781 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.434924358222588E-01 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.573D-01 0.128D+00-0.421D+00 0.133D+01 Coeff: 0.214D-01-0.573D-01 0.128D+00-0.421D+00 0.133D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=7.96D-05 DE=-1.42D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.434923687005266E-01 Delta-E= -0.000000067122 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.434923687005266E-01 IErMin= 6 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 7.92D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.624D-02-0.145D-01 0.697D-01-0.415D+00 0.136D+01 Coeff: -0.233D-02 0.624D-02-0.145D-01 0.697D-01-0.415D+00 0.136D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=2.71D-05 DE=-6.71D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.434923611730795E-01 Delta-E= -0.000000007527 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.434923611730795E-01 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 7.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.757D-03-0.110D-02-0.136D-01 0.193D+00-0.105D+01 Coeff-Com: 0.187D+01 Coeff: -0.286D-03 0.757D-03-0.110D-02-0.136D-01 0.193D+00-0.105D+01 Coeff: 0.187D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=2.40D-05 DE=-7.53D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.434923586729923E-01 Delta-E= -0.000000002500 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.434923586729923E-01 IErMin= 8 ErrMin= 8.66D-07 ErrMax= 8.66D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.202D-02 0.413D-02-0.335D-02-0.672D-01 0.533D+00 Coeff-Com: -0.142D+01 0.195D+01 Coeff: 0.760D-03-0.202D-02 0.413D-02-0.335D-02-0.672D-01 0.533D+00 Coeff: -0.142D+01 0.195D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.38D-05 DE=-2.50D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.434923581993445E-01 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.434923581993445E-01 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.547D-03-0.115D-02 0.112D-02 0.148D-01-0.131D+00 Coeff-Com: 0.416D+00-0.798D+00 0.150D+01 Coeff: -0.204D-03 0.547D-03-0.115D-02 0.112D-02 0.148D-01-0.131D+00 Coeff: 0.416D+00-0.798D+00 0.150D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=2.37D-06 DE=-4.74D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.434923581808278E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.434923581808278E-01 IErMin=10 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-04-0.118D-03 0.252D-03-0.283D-03-0.250D-02 0.239D-01 Coeff-Com: -0.840D-01 0.182D+00-0.510D+00 0.139D+01 Coeff: 0.441D-04-0.118D-03 0.252D-03-0.283D-03-0.250D-02 0.239D-01 Coeff: -0.840D-01 0.182D+00-0.510D+00 0.139D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=3.29D-07 DE=-1.85D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.434923581802025E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.71D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.434923581802025E-01 IErMin=11 ErrMin= 8.71D-09 ErrMax= 8.71D-09 EMaxC= 1.00D-01 BMatC= 6.89D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.438D-04-0.943D-04 0.113D-03 0.788D-03-0.788D-02 Coeff-Com: 0.293D-01-0.660D-01 0.195D+00-0.690D+00 0.154D+01 Coeff: -0.164D-04 0.438D-04-0.943D-04 0.113D-03 0.788D-03-0.788D-02 Coeff: 0.293D-01-0.660D-01 0.195D+00-0.690D+00 0.154D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=6.35D-08 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.434923581800746E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.46D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.434923581800746E-01 IErMin=12 ErrMin= 1.46D-09 ErrMax= 1.46D-09 EMaxC= 1.00D-01 BMatC= 3.38D-16 BMatP= 6.89D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-05-0.122D-04 0.267D-04-0.369D-04-0.142D-03 0.170D-02 Coeff-Com: -0.725D-02 0.181D-01-0.588D-01 0.229D+00-0.667D+00 0.148D+01 Coeff: 0.455D-05-0.122D-04 0.267D-04-0.369D-04-0.142D-03 0.170D-02 Coeff: -0.725D-02 0.181D-01-0.588D-01 0.229D+00-0.667D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=2.05D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.32D-09 MaxDP=2.05D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.434923581801E-01 A.U. after 13 cycles Convg = 0.3318D-08 -V/T = 1.0009 KE=-4.958903090145D+01 PE=-1.690683775557D+02 EE= 9.891716376707D+01 Leave Link 502 at Tue Nov 10 14:47:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:47:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:47:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.75371307D-02 4.31180950D-02-1.34426726D-01 Cartesian Forces: Max 0.034587656 RMS 0.007655764 Leave Link 716 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 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: 0.043492358180 ONIOM: gridpoint 2 method: high system: model energy: -230.769786288302 ONIOM: gridpoint 3 method: low system: real energy: -0.028869637718 ONIOM: extrapolated energy = -230.842148284200 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.70234135D-02 3.86750896D-02-7.35573603D-02 ONIOM: Dipole moment (Debye): X= 0.2212 Y= 0.0983 Z= -0.1870 Tot= 0.3059 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.70234135D-02 3.86750896D-02-7.35573603D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003740420 -0.000403341 -0.001707216 2 1 -0.000121955 0.001862212 0.000490104 3 1 -0.000148535 -0.000225005 -0.000807792 4 6 0.001410951 -0.001116620 0.001484330 5 1 -0.000068973 0.000486523 0.000285111 6 1 0.000704762 -0.000854990 0.000114706 7 6 0.001056351 0.002059990 0.000297833 8 1 -0.001199207 0.000259549 -0.001631682 9 1 -0.000124109 -0.000166145 -0.000254880 10 6 -0.005270388 -0.003491237 -0.002667357 11 1 0.002213249 0.002000088 -0.000866929 12 1 -0.000395101 0.000350259 0.000683896 13 6 0.002399279 0.004996762 -0.002014268 14 1 -0.000362222 -0.002154115 0.000356903 15 1 -0.001123859 -0.000723694 0.001017021 16 6 0.003596670 0.002502387 0.000738504 17 1 0.000026873 -0.000146947 0.000074828 18 1 0.000159554 -0.000567444 0.001128995 19 6 -0.003400953 -0.002135558 -0.003400889 20 1 0.001901069 -0.002341312 -0.000938752 21 1 -0.000897616 -0.000296016 0.000452191 22 6 0.002146967 0.000359148 0.002172826 23 1 0.000704233 0.002033948 0.000792283 24 1 -0.000696414 0.001219926 -0.000719698 25 6 0.000250236 -0.001585658 0.001137232 26 1 -0.001074795 0.000360335 -0.000917332 27 1 0.000723879 -0.001912917 0.000258746 28 6 0.002867869 0.004455813 0.000842358 29 1 -0.000462696 0.000399756 0.000044360 30 1 -0.000685474 -0.001684360 0.000440905 31 6 -0.002792232 -0.000477176 -0.001068980 32 6 -0.001130959 -0.000804766 0.000837290 33 6 0.001020497 -0.000103056 0.000994738 34 6 0.002249647 -0.001092568 0.001012136 35 1 -0.000500648 -0.000012288 -0.000009138 36 6 -0.000260243 -0.000184077 -0.000269968 37 1 0.000118160 -0.000086286 -0.000367566 38 6 0.001685896 -0.000688250 0.001773913 39 1 -0.000446012 0.000258368 0.000272345 40 1 -0.000333332 -0.000351233 -0.000061104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270388 RMS 0.001547166 Leave Link 716 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003848436 RMS 0.001000098 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10001D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.03D-03 DEPred=-2.06D-03 R= 9.88D-01 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 2.5227D+00 1.7290D+00 Trust test= 9.88D-01 RLast= 5.76D-01 DXMaxT set to 1.73D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00268 0.00295 0.00382 0.00453 Eigenvalues --- 0.00674 0.00958 0.01196 0.01655 0.01718 Eigenvalues --- 0.01763 0.01891 0.01991 0.02072 0.02319 Eigenvalues --- 0.02343 0.02446 0.02599 0.02770 0.03139 Eigenvalues --- 0.03352 0.03438 0.03564 0.03850 0.04283 Eigenvalues --- 0.04494 0.04552 0.04609 0.04677 0.04775 Eigenvalues --- 0.04862 0.05046 0.05113 0.05193 0.05568 Eigenvalues --- 0.06322 0.06511 0.07440 0.08117 0.08229 Eigenvalues --- 0.08457 0.08503 0.08682 0.08939 0.09052 Eigenvalues --- 0.09408 0.09815 0.09936 0.10053 0.10696 Eigenvalues --- 0.12188 0.12308 0.12499 0.12752 0.13150 Eigenvalues --- 0.13705 0.14151 0.14591 0.15868 0.15918 Eigenvalues --- 0.15934 0.15967 0.17261 0.20141 0.21509 Eigenvalues --- 0.21767 0.21896 0.22542 0.22748 0.23137 Eigenvalues --- 0.23506 0.24441 0.24985 0.26733 0.27160 Eigenvalues --- 0.27835 0.27991 0.28510 0.29140 0.30008 Eigenvalues --- 0.30994 0.32554 0.35542 0.36731 0.36943 Eigenvalues --- 0.37084 0.37178 0.37211 0.37226 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37257 0.37351 0.37495 0.37606 Eigenvalues --- 0.38121 0.39862 0.41171 0.44161 0.46023 Eigenvalues --- 0.46947 0.49524 0.54849 0.637601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.61099841D-03 EMin= 4.03129149D-04 Quartic linear search produced a step of 0.29074. Iteration 1 RMS(Cart)= 0.05487865 RMS(Int)= 0.00166215 Iteration 2 RMS(Cart)= 0.00220720 RMS(Int)= 0.00038015 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00038014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12837 -0.00193 0.00107 -0.00372 -0.00264 2.12572 R2 2.12397 -0.00017 0.00003 -0.00059 -0.00056 2.12341 R3 2.88792 0.00108 0.00138 -0.00070 0.00089 2.88881 R4 2.77851 0.00290 0.00124 0.00181 0.00305 2.78156 R5 2.12001 0.00052 0.00017 0.00162 0.00179 2.12180 R6 2.11889 -0.00013 -0.00030 -0.00072 -0.00102 2.11787 R7 2.87759 0.00063 0.00203 -0.00690 -0.00448 2.87310 R8 2.12535 -0.00163 0.00014 -0.00429 -0.00416 2.12120 R9 2.11748 0.00027 -0.00022 0.00051 0.00029 2.11777 R10 2.87671 -0.00026 0.00050 -0.00256 -0.00210 2.87462 R11 2.12290 -0.00079 -0.00061 -0.00113 -0.00174 2.12116 R12 2.12366 0.00007 0.00137 0.00103 0.00240 2.12607 R13 2.85691 0.00315 -0.00412 0.00180 -0.00196 2.85495 R14 2.13363 -0.00211 0.00236 -0.00151 0.00085 2.13448 R15 2.11981 -0.00049 -0.00105 -0.00103 -0.00209 2.11772 R16 2.86785 0.00373 -0.00350 0.00678 0.00326 2.87110 R17 2.12306 -0.00006 0.00068 0.00139 0.00207 2.12513 R18 2.11905 0.00048 0.00078 0.00265 0.00343 2.12247 R19 2.85282 0.00274 -0.00182 0.00936 0.00767 2.86048 R20 2.11832 -0.00101 0.00071 0.00060 0.00131 2.11963 R21 2.13207 -0.00047 -0.00046 -0.00122 -0.00168 2.13038 R22 2.84802 0.00385 -0.00073 0.00608 0.00542 2.85344 R23 2.13783 -0.00174 0.00012 -0.00448 -0.00436 2.13346 R24 2.12447 0.00039 -0.00070 0.00128 0.00058 2.12505 R25 2.87304 0.00226 -0.00057 -0.00071 -0.00162 2.87142 R26 2.12815 -0.00077 -0.00044 -0.00162 -0.00206 2.12609 R27 2.13302 -0.00037 0.00033 0.00090 0.00123 2.13424 R28 2.86448 0.00185 -0.00127 -0.00022 -0.00192 2.86256 R29 2.13178 -0.00001 -0.00015 0.00177 0.00161 2.13339 R30 2.13594 -0.00177 0.00075 -0.00402 -0.00327 2.13267 R31 2.77276 0.00262 -0.00060 0.00688 0.00613 2.77889 R32 2.64990 0.00085 0.00007 0.00249 0.00268 2.65258 R33 2.65693 -0.00107 0.00036 -0.00292 -0.00275 2.65418 R34 2.63947 -0.00075 0.00027 -0.00171 -0.00142 2.63805 R35 2.03445 -0.00036 -0.00002 -0.00093 -0.00095 2.03349 R36 2.63039 0.00012 -0.00036 0.00138 0.00091 2.63129 R37 2.03391 -0.00019 0.00006 -0.00033 -0.00027 2.03364 R38 2.64762 0.00128 0.00105 0.00178 0.00273 2.65035 R39 2.03410 -0.00031 0.00009 -0.00060 -0.00051 2.03359 R40 2.65311 -0.00053 -0.00026 -0.00091 -0.00108 2.65203 R41 2.03349 0.00001 0.00011 0.00026 0.00037 2.03386 A1 1.86981 -0.00009 -0.00076 -0.00196 -0.00273 1.86708 A2 1.90268 -0.00004 0.00084 0.00335 0.00391 1.90659 A3 1.92723 -0.00030 0.00131 0.00241 0.00402 1.93125 A4 1.90017 -0.00044 -0.00077 -0.00583 -0.00625 1.89392 A5 1.92073 0.00077 -0.00118 0.00297 0.00156 1.92229 A6 1.94158 0.00009 0.00052 -0.00108 -0.00073 1.94084 A7 1.89484 -0.00101 -0.00184 -0.00468 -0.00660 1.88824 A8 1.89136 -0.00141 0.00193 -0.00531 -0.00323 1.88813 A9 1.98322 0.00372 0.00188 0.01877 0.02052 2.00374 A10 1.86021 0.00093 -0.00228 0.00249 0.00016 1.86036 A11 1.91245 -0.00104 -0.00079 -0.00185 -0.00237 1.91008 A12 1.91758 -0.00133 0.00086 -0.01031 -0.00970 1.90788 A13 1.92631 -0.00122 0.00274 -0.00010 0.00239 1.92870 A14 1.91281 0.00000 0.00095 -0.00530 -0.00461 1.90820 A15 1.94573 0.00136 -0.00335 0.00573 0.00313 1.94886 A16 1.87295 -0.00006 -0.00145 -0.00750 -0.00883 1.86412 A17 1.89943 0.00048 -0.00111 0.01013 0.00868 1.90812 A18 1.90503 -0.00062 0.00228 -0.00342 -0.00127 1.90376 A19 1.88194 0.00185 -0.00286 0.01949 0.01658 1.89851 A20 1.88457 -0.00050 -0.00215 0.00337 0.00127 1.88584 A21 1.99357 0.00103 0.00669 0.00358 0.01030 2.00387 A22 1.87280 -0.00020 0.00096 -0.00644 -0.00560 1.86720 A23 1.93503 -0.00319 -0.00102 -0.02719 -0.02821 1.90682 A24 1.89175 0.00098 -0.00191 0.00713 0.00509 1.89684 A25 1.88253 0.00026 -0.00151 0.00148 -0.00004 1.88249 A26 1.93547 -0.00001 0.00190 -0.01079 -0.00862 1.92685 A27 1.99562 -0.00167 -0.00116 -0.00067 -0.00232 1.99329 A28 1.85612 -0.00003 -0.00019 0.00056 0.00028 1.85640 A29 1.86777 0.00117 -0.00292 0.01000 0.00732 1.87510 A30 1.91941 0.00043 0.00365 0.00039 0.00403 1.92344 A31 1.89613 0.00078 -0.00061 -0.00190 -0.00215 1.89398 A32 1.91525 -0.00012 -0.00242 0.00650 0.00387 1.91911 A33 1.94903 0.00014 0.00465 0.00891 0.01334 1.96237 A34 1.86688 0.00011 -0.00117 -0.00249 -0.00373 1.86315 A35 1.90898 -0.00047 -0.00024 -0.00517 -0.00550 1.90348 A36 1.92550 -0.00043 -0.00043 -0.00636 -0.00665 1.91885 A37 1.86999 0.00303 0.00009 0.02773 0.02774 1.89773 A38 1.87589 0.00029 0.00104 0.00251 0.00338 1.87928 A39 2.03514 -0.00280 -0.00228 -0.02543 -0.02746 2.00768 A40 1.86799 -0.00129 0.00076 -0.01056 -0.00985 1.85813 A41 1.94742 -0.00095 -0.00224 0.00464 0.00225 1.94967 A42 1.85977 0.00175 0.00303 0.00097 0.00417 1.86394 A43 1.84481 -0.00016 0.00257 0.00737 0.01059 1.85540 A44 1.89276 -0.00087 0.00441 -0.00723 -0.00201 1.89075 A45 2.12646 0.00166 -0.00907 0.00389 -0.00761 2.11884 A46 1.85059 0.00022 -0.00123 -0.00283 -0.00441 1.84618 A47 1.85015 -0.00094 0.00135 -0.00550 -0.00343 1.84672 A48 1.88124 -0.00004 0.00257 0.00351 0.00688 1.88812 A49 1.88295 -0.00025 0.00535 0.00234 0.00847 1.89143 A50 1.85941 -0.00056 -0.00051 -0.00450 -0.00411 1.85531 A51 2.13802 0.00061 -0.00797 -0.00485 -0.01565 2.12236 A52 1.85404 -0.00010 0.00085 -0.00300 -0.00254 1.85150 A53 1.88109 0.00012 0.00334 -0.00019 0.00414 1.88522 A54 1.83008 0.00009 -0.00028 0.01023 0.01060 1.84068 A55 1.86475 0.00103 0.00076 0.00706 0.00860 1.87335 A56 1.87991 -0.00036 -0.00068 0.00384 0.00338 1.88329 A57 2.04920 0.00038 -0.00278 -0.00991 -0.01447 2.03474 A58 1.85996 -0.00014 0.00052 -0.00188 -0.00160 1.85836 A59 1.90049 -0.00083 0.00156 -0.00516 -0.00288 1.89761 A60 1.90075 -0.00010 0.00090 0.00659 0.00787 1.90862 A61 2.12652 0.00108 0.00047 -0.00109 -0.00067 2.12586 A62 2.07677 -0.00145 -0.00015 0.00092 0.00063 2.07740 A63 2.07549 0.00037 -0.00056 0.00117 0.00072 2.07621 A64 2.09410 -0.00003 0.00009 0.00175 0.00185 2.09595 A65 2.09305 0.00032 0.00090 0.00177 0.00266 2.09571 A66 2.08977 -0.00033 -0.00067 -0.00281 -0.00354 2.08623 A67 2.10298 -0.00025 0.00066 -0.00229 -0.00181 2.10117 A68 2.09079 0.00014 -0.00031 0.00091 0.00069 2.09148 A69 2.08691 0.00006 -0.00038 0.00114 0.00082 2.08773 A70 2.10201 -0.00052 0.00037 -0.00307 -0.00288 2.09913 A71 2.08204 0.00054 -0.00104 0.00329 0.00231 2.08436 A72 2.09560 -0.00004 0.00046 0.00007 0.00061 2.09621 A73 2.09446 0.00014 0.00025 0.00138 0.00175 2.09620 A74 2.08887 0.00033 -0.00050 0.00222 0.00165 2.09052 A75 2.09449 -0.00051 0.00038 -0.00389 -0.00356 2.09093 A76 2.09291 0.00184 -0.00021 0.00697 0.00686 2.09977 A77 2.10224 -0.00200 0.00049 -0.00970 -0.00948 2.09277 A78 2.07836 0.00012 -0.00072 0.00121 0.00052 2.07888 D1 2.79289 -0.00031 -0.00109 -0.01022 -0.01121 2.78168 D2 0.77901 -0.00012 0.00154 -0.00789 -0.00626 0.77274 D3 -1.35767 0.00012 -0.00218 -0.00339 -0.00525 -1.36291 D4 0.75859 0.00006 -0.00022 -0.00650 -0.00663 0.75196 D5 -1.25529 0.00025 0.00241 -0.00416 -0.00169 -1.25698 D6 2.89122 0.00049 -0.00131 0.00033 -0.00067 2.89055 D7 -1.36095 -0.00065 0.00144 -0.00564 -0.00398 -1.36493 D8 2.90835 -0.00047 0.00407 -0.00330 0.00096 2.90932 D9 0.77168 -0.00023 0.00035 0.00119 0.00198 0.77366 D10 0.19973 0.00010 -0.01932 -0.00959 -0.02865 0.17108 D11 -3.09220 -0.00021 -0.02297 -0.02121 -0.04396 -3.13616 D12 2.26038 0.00028 -0.02017 -0.00869 -0.02858 2.23180 D13 -1.03155 -0.00003 -0.02383 -0.02031 -0.04389 -1.07544 D14 -1.91531 0.00029 -0.02160 -0.01474 -0.03587 -1.95118 D15 1.07594 -0.00002 -0.02526 -0.02636 -0.05118 1.02477 D16 0.23318 0.00021 0.01137 -0.01514 -0.00375 0.22943 D17 2.29227 -0.00059 0.01179 -0.02761 -0.01590 2.27636 D18 -1.87991 -0.00048 0.01313 -0.03175 -0.01857 -1.89848 D19 2.35603 0.00070 0.00971 -0.00964 0.00018 2.35621 D20 -1.86807 -0.00011 0.01014 -0.02212 -0.01198 -1.88005 D21 0.24294 0.00000 0.01147 -0.02626 -0.01465 0.22829 D22 -1.88895 0.00044 0.00697 -0.01369 -0.00657 -1.89552 D23 0.17014 -0.00037 0.00740 -0.02617 -0.01873 0.15141 D24 2.28114 -0.00026 0.00874 -0.03031 -0.02139 2.25975 D25 0.96146 0.00010 -0.00351 -0.02032 -0.02378 0.93768 D26 -1.05696 -0.00037 -0.00201 -0.02454 -0.02650 -1.08345 D27 3.12063 -0.00192 -0.00237 -0.03832 -0.04067 3.07996 D28 -1.16723 0.00042 -0.00401 -0.03076 -0.03481 -1.20205 D29 3.09753 -0.00005 -0.00252 -0.03498 -0.03753 3.06000 D30 0.99193 -0.00160 -0.00288 -0.04876 -0.05170 0.94023 D31 3.07701 0.00056 -0.00293 -0.02557 -0.02840 3.04861 D32 1.05859 0.00010 -0.00143 -0.02979 -0.03111 1.02748 D33 -1.04701 -0.00145 -0.00179 -0.04357 -0.04529 -1.09230 D34 2.40109 -0.00004 0.01482 0.03009 0.04516 2.44625 D35 0.37520 -0.00015 0.01488 0.03444 0.04952 0.42472 D36 -1.80698 0.00059 0.00933 0.04330 0.05292 -1.75405 D37 -1.75176 0.00070 0.01516 0.03747 0.05264 -1.69913 D38 2.50553 0.00059 0.01522 0.04182 0.05699 2.56252 D39 0.32335 0.00133 0.00967 0.05068 0.06040 0.38375 D40 0.29949 -0.00078 0.01457 0.01835 0.03300 0.33249 D41 -1.72640 -0.00089 0.01463 0.02271 0.03736 -1.68904 D42 2.37461 -0.00015 0.00908 0.03156 0.04076 2.41537 D43 -2.74753 -0.00013 -0.00029 0.03675 0.03658 -2.71095 D44 -0.71203 0.00039 -0.00342 0.03631 0.03303 -0.67900 D45 1.42873 -0.00015 -0.00248 0.03884 0.03648 1.46521 D46 -0.66410 0.00000 -0.00496 0.04511 0.04019 -0.62391 D47 1.37141 0.00051 -0.00809 0.04467 0.03663 1.40804 D48 -2.77102 -0.00003 -0.00715 0.04721 0.04008 -2.73094 D49 1.34502 0.00082 -0.00490 0.05142 0.04664 1.39166 D50 -2.90266 0.00133 -0.00803 0.05097 0.04308 -2.85958 D51 -0.76190 0.00080 -0.00709 0.05351 0.04653 -0.71537 D52 -1.11895 0.00072 -0.01686 -0.00456 -0.02121 -1.14015 D53 0.88356 0.00086 -0.01544 -0.00198 -0.01712 0.86644 D54 2.96862 0.00153 -0.01220 -0.01523 -0.02671 2.94191 D55 3.06483 -0.00003 -0.01888 -0.00445 -0.02335 3.04148 D56 -1.21584 0.00010 -0.01746 -0.00187 -0.01927 -1.23512 D57 0.86921 0.00077 -0.01421 -0.01512 -0.02886 0.84035 D58 1.01594 0.00037 -0.01705 0.00541 -0.01174 1.00421 D59 3.01845 0.00050 -0.01563 0.00799 -0.00766 3.01080 D60 -1.17968 0.00117 -0.01239 -0.00526 -0.01724 -1.19692 D61 -2.68265 0.00048 -0.00021 0.05412 0.05360 -2.62905 D62 -0.70453 0.00026 0.00154 0.05119 0.05277 -0.65176 D63 1.49261 0.00075 0.00200 0.05236 0.05422 1.54683 D64 1.44426 -0.00063 0.00351 0.03238 0.03573 1.47999 D65 -2.86080 -0.00084 0.00526 0.02945 0.03490 -2.82590 D66 -0.66366 -0.00035 0.00571 0.03063 0.03635 -0.62731 D67 -0.58895 0.00039 0.00198 0.04200 0.04390 -0.54505 D68 1.38917 0.00017 0.00372 0.03907 0.04306 1.43224 D69 -2.69688 0.00067 0.00418 0.04025 0.04452 -2.65236 D70 1.90887 -0.00063 -0.03172 -0.11859 -0.15056 1.75831 D71 -2.38966 -0.00113 -0.02852 -0.12312 -0.15154 -2.54119 D72 -0.28803 -0.00107 -0.03533 -0.11652 -0.15173 -0.43977 D73 -0.19650 -0.00074 -0.03004 -0.12652 -0.15667 -0.35317 D74 1.78816 -0.00123 -0.02685 -0.13104 -0.15765 1.63051 D75 -2.39340 -0.00117 -0.03366 -0.12445 -0.15784 -2.55125 D76 -2.17200 -0.00052 -0.03041 -0.12226 -0.15309 -2.32509 D77 -0.18734 -0.00102 -0.02722 -0.12679 -0.15406 -0.34141 D78 1.91429 -0.00096 -0.03403 -0.12020 -0.15426 1.76002 D79 3.08501 0.00051 0.03777 0.05153 0.08900 -3.10917 D80 -1.20555 0.00068 0.03841 0.05462 0.09301 -1.11254 D81 0.94611 0.00051 0.03701 0.05947 0.09586 1.04198 D82 0.88728 0.00024 0.03327 0.05246 0.08586 0.97314 D83 2.87990 0.00040 0.03391 0.05555 0.08987 2.96977 D84 -1.25162 0.00024 0.03251 0.06041 0.09272 -1.15890 D85 -1.08272 0.00026 0.03104 0.05123 0.08202 -1.00070 D86 0.90990 0.00042 0.03168 0.05432 0.08603 0.99592 D87 3.06156 0.00026 0.03028 0.05917 0.08888 -3.13275 D88 0.53438 0.00113 0.00121 0.03182 0.03356 0.56794 D89 -2.50539 0.00120 0.00416 0.02022 0.02527 -2.48013 D90 -1.58610 0.00016 0.00092 0.03373 0.03473 -1.55137 D91 1.65732 0.00023 0.00387 0.02212 0.02644 1.68376 D92 2.67542 0.00084 -0.00103 0.03518 0.03392 2.70934 D93 -0.36436 0.00091 0.00193 0.02358 0.02563 -0.33873 D94 -2.87626 0.00093 0.00061 -0.01299 -0.01192 -2.88818 D95 0.14499 0.00047 0.00350 -0.00630 -0.00244 0.14255 D96 0.16358 0.00075 -0.00232 -0.00141 -0.00364 0.15994 D97 -3.09835 0.00030 0.00057 0.00528 0.00584 -3.09251 D98 2.90668 -0.00080 -0.00390 0.01257 0.00807 2.91475 D99 -0.15848 -0.00010 -0.00332 0.01609 0.01248 -0.14600 D100 -0.13610 -0.00078 -0.00109 0.00145 0.00010 -0.13600 D101 3.08192 -0.00007 -0.00051 0.00497 0.00451 3.08643 D102 -0.03287 -0.00002 0.00426 0.00120 0.00563 -0.02724 D103 3.01853 -0.00040 0.00143 0.00487 0.00620 3.02474 D104 -3.05434 0.00038 0.00126 -0.00580 -0.00423 -3.05857 D105 -0.00294 0.00001 -0.00157 -0.00212 -0.00365 -0.00660 D106 -0.02302 0.00009 0.00244 -0.00078 0.00184 -0.02119 D107 -3.05353 0.00050 0.00115 0.00245 0.00380 -3.04974 D108 3.04231 -0.00061 0.00187 -0.00431 -0.00257 3.03974 D109 0.01180 -0.00019 0.00057 -0.00107 -0.00061 0.01119 D110 2.86672 -0.00110 -0.00637 -0.01293 -0.01967 2.84705 D111 -0.12659 -0.00061 -0.00286 -0.00052 -0.00361 -0.13020 D112 -0.18398 -0.00076 -0.00345 -0.01679 -0.02033 -0.20431 D113 3.10590 -0.00026 0.00006 -0.00438 -0.00428 3.10162 D114 -2.83827 0.00078 0.00307 0.01156 0.01468 -2.82359 D115 0.15423 0.00062 -0.00052 0.00054 0.00011 0.15434 D116 0.19188 0.00042 0.00431 0.00871 0.01305 0.20494 D117 -3.09881 0.00026 0.00072 -0.00231 -0.00152 -3.10032 Item Value Threshold Converged? Maximum Force 0.003848 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.257771 0.001800 NO RMS Displacement 0.054828 0.001200 NO Predicted change in Energy=-1.852048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.339768 1.259971 1.648885 2 1 0 -0.301122 0.168022 1.381453 3 1 0 -1.383882 1.473800 2.004859 4 6 0 -0.073345 2.095062 0.396471 5 1 0 -0.477452 3.127918 0.571414 6 1 0 -0.666652 1.658078 -0.447960 7 6 0 1.388740 2.185965 -0.010473 8 1 0 1.999754 1.426394 0.546028 9 1 0 1.486145 1.944552 -1.100494 10 6 0 1.957204 3.573775 0.244131 11 1 0 1.769270 3.850197 1.315678 12 1 0 1.384997 4.306505 -0.389477 13 6 0 3.430325 3.720599 -0.057210 14 1 0 3.585364 4.727287 -0.545419 15 1 0 3.754126 2.952988 -0.806728 16 6 0 4.325475 3.666744 1.169226 17 1 0 5.280326 4.214299 0.938783 18 1 0 3.838749 4.210117 2.023242 19 6 0 4.656144 2.248225 1.581242 20 1 0 3.712263 1.739411 1.910359 21 1 0 5.011634 1.699159 0.663052 22 6 0 5.748793 2.121620 2.615702 23 1 0 6.249863 1.127589 2.427488 24 1 0 6.529391 2.902657 2.403059 25 6 0 5.438640 2.153863 4.102854 26 1 0 5.441087 1.096973 4.488576 27 1 0 6.312955 2.669633 4.597914 28 6 0 4.203608 2.846234 4.641321 29 1 0 4.229560 2.753675 5.766164 30 1 0 4.293594 3.946860 4.408568 31 6 0 2.906986 2.349987 4.156601 32 6 0 2.705852 0.998825 3.833749 33 6 0 1.876042 3.270058 3.904936 34 6 0 1.581708 0.614204 3.100830 35 1 0 3.465700 0.271344 4.060354 36 6 0 0.740929 2.880290 3.198938 37 1 0 1.995329 4.299907 4.193541 38 6 0 0.631097 1.568964 2.711217 39 1 0 1.492000 -0.404596 2.766084 40 1 0 -0.003686 3.612230 2.937823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124885 0.000000 3 H 1.123661 1.807225 0.000000 4 C 1.528693 2.176133 2.165730 0.000000 5 H 2.160816 3.073799 2.369068 1.122808 0.000000 6 H 2.159190 2.387599 2.562166 1.120728 1.798707 7 C 2.568789 2.977446 3.500882 1.520381 2.169917 8 H 2.591785 2.752355 3.685027 2.183397 3.005391 9 H 3.370711 3.537010 4.254630 2.166925 2.837489 10 C 3.550086 4.241779 4.321217 2.516531 2.496689 11 H 3.356835 4.224839 4.008067 2.705674 2.474545 12 H 4.051063 4.806894 4.628580 2.763143 2.404391 13 C 4.814463 5.349228 5.698844 3.888945 4.002144 14 H 5.678373 6.293211 6.463939 4.604554 4.506858 15 H 5.065206 5.384162 6.040873 4.102835 4.453777 16 C 5.271350 5.804437 6.172848 4.734654 4.869889 17 H 6.388878 6.908029 7.284128 5.783343 5.870876 18 H 5.128695 5.821422 5.896070 4.735432 4.680656 19 C 5.093168 5.379743 6.104187 4.878032 5.305413 20 H 4.088666 4.342379 5.103937 4.092575 4.612421 21 H 5.459144 5.575469 6.538644 5.107329 5.672725 22 C 6.224770 6.476217 7.188036 6.230809 6.630074 23 H 6.636790 6.703011 7.653270 6.711482 7.259689 24 H 7.102996 7.428177 8.051093 6.948002 7.245793 25 C 6.341215 6.655408 7.170138 6.642493 6.958448 26 H 6.442724 6.594704 7.272624 6.939054 7.382276 27 H 7.412331 7.768506 8.209462 7.665969 7.907740 28 C 5.666848 6.171883 6.328867 6.072506 6.209332 29 H 6.329447 6.814570 6.877226 6.912479 7.020074 30 H 6.025219 6.674912 6.642859 6.212587 6.177159 31 C 4.244784 4.770154 4.879472 4.804783 4.991309 32 C 3.757344 3.968108 4.505149 4.554180 5.030834 33 C 3.747003 4.553090 4.178988 4.182111 4.083075 34 C 2.493437 2.588509 3.276398 3.499385 4.117868 35 H 4.612391 4.623433 5.402722 5.410621 5.990088 36 C 2.489177 3.427173 2.814047 3.022159 2.906828 37 H 4.600996 5.500364 4.918971 4.853710 4.539604 38 C 1.471940 2.144748 2.137321 2.476100 2.870187 39 H 2.715564 2.336745 3.518314 3.783340 4.601518 40 H 2.703227 3.791217 2.710765 2.960595 2.461484 6 7 8 9 10 6 H 0.000000 7 C 2.166724 0.000000 8 H 2.855067 1.122488 0.000000 9 H 2.267687 1.120676 1.800921 0.000000 10 C 3.321672 1.521181 2.168917 2.164320 0.000000 11 H 3.721494 2.161746 2.553489 3.090231 1.122471 12 H 3.350649 2.154147 3.090006 2.468725 1.125066 13 C 4.603465 2.554477 2.770164 2.832423 1.510777 14 H 5.244920 3.401418 3.821167 3.529652 2.145899 15 H 4.620474 2.611015 2.690402 2.499396 2.172236 16 C 5.618840 3.494111 3.288849 4.022359 2.544239 17 H 6.619959 4.489952 4.323058 4.868902 3.454844 18 H 5.737453 3.773026 3.648723 4.519430 2.666529 19 C 5.726961 3.635018 2.967066 4.163269 3.290778 20 H 4.974251 3.047583 2.211802 3.750056 3.036682 21 H 5.786101 3.716985 3.026470 3.949605 3.608216 22 C 7.124523 5.090285 4.338455 5.657883 4.702048 23 H 7.509180 5.540246 4.657532 5.983902 5.401647 24 H 7.839663 5.724079 5.113271 6.215077 5.100614 25 C 7.630878 5.772537 5.000616 6.537649 5.387605 26 H 7.873290 6.152143 5.243565 6.899105 6.023894 27 H 8.671736 6.761587 6.047076 7.503045 6.224586 28 C 7.143663 5.477100 4.862545 6.416079 4.991085 29 H 7.986774 6.462359 5.829539 7.438548 6.027356 30 H 7.309475 5.573764 5.151084 6.499290 4.789619 31 C 5.869549 4.438071 3.835666 5.460788 4.207989 32 C 5.490121 4.233454 3.389764 5.169994 4.480648 33 C 5.292586 4.091839 3.833623 5.192621 3.674279 34 C 4.328822 3.491113 2.713195 4.407956 4.130471 35 H 6.270905 4.954913 3.979148 5.775171 5.267368 36 C 4.095723 3.346948 3.276642 4.462742 3.269730 37 H 5.967322 4.744517 4.643431 5.816681 4.015790 38 C 3.416503 2.891766 2.565461 3.924451 3.444466 39 H 4.386853 3.798807 2.922154 4.524263 4.733297 40 H 3.965067 3.558867 3.809506 4.616140 3.332049 11 12 13 14 15 11 H 0.000000 12 H 1.806498 0.000000 13 C 2.158870 2.153382 0.000000 14 H 2.744297 2.245660 1.129516 0.000000 15 H 3.041257 2.760232 1.120648 1.801361 0.000000 16 C 2.566961 3.388991 1.519322 2.147679 2.177219 17 H 3.549948 4.116596 2.158297 2.310607 2.639507 18 H 2.216513 3.442586 2.175940 2.632429 3.097783 19 C 3.312231 4.338277 2.520920 3.437296 2.648155 20 H 2.929895 4.158772 2.806407 3.869671 2.976085 21 H 3.945353 4.588961 2.665621 3.558681 2.305139 22 C 4.529310 5.731277 3.882845 4.632776 4.047579 23 H 5.359518 6.458151 4.565875 5.375459 4.474476 24 H 4.973830 6.019455 4.040565 4.548636 4.243508 25 C 4.910212 6.422377 4.877922 5.627040 5.251684 26 H 5.579405 7.109737 5.620564 6.477962 5.859255 27 H 5.728165 7.199874 5.575326 6.174752 5.986489 28 C 4.241915 5.948603 4.841350 5.551834 5.467601 29 H 5.202135 6.956632 5.956962 6.644261 6.593077 30 H 3.993435 5.622323 4.554075 5.064843 5.336489 31 C 3.408207 5.177957 4.461912 5.312320 5.071083 32 C 3.917677 5.524586 4.803382 5.818254 5.143118 33 C 2.655602 4.444922 4.279881 4.985074 5.082077 34 C 3.700486 5.084685 4.800030 5.850403 5.045624 35 H 4.818641 6.357109 5.371493 6.409593 5.564430 36 C 2.354755 3.914796 4.305980 5.051971 5.012983 37 H 2.921548 4.623484 4.523682 5.016832 5.469026 38 C 2.906371 4.204379 4.486579 5.413721 4.903546 39 H 4.503756 5.671286 5.361466 6.456349 5.399590 40 H 2.414820 3.671701 4.557894 5.124218 5.345785 16 17 18 19 20 16 C 0.000000 17 H 1.124571 0.000000 18 H 1.123165 1.803944 0.000000 19 C 1.513702 2.160510 2.170834 0.000000 20 H 2.154047 3.086722 2.476515 1.121660 0.000000 21 H 2.144392 2.544436 3.087181 1.127351 1.801600 22 C 2.550595 2.722283 2.891556 1.509974 2.188847 23 H 3.425463 3.561464 3.934319 2.124123 2.661045 24 H 2.638829 2.329093 3.015505 2.147725 3.087411 25 C 3.483406 3.779128 3.333560 2.641919 2.821202 26 H 4.343546 4.727007 4.282176 3.223990 3.169978 27 H 4.086588 4.103846 3.888923 3.467408 3.853812 28 C 3.569808 4.091420 2.974498 3.150633 2.987412 29 H 4.687721 5.151809 4.035272 4.236865 4.020393 30 H 3.251586 3.617260 2.442533 3.318218 3.384054 31 C 3.559546 4.411661 2.979847 3.114864 2.463102 32 C 4.103736 5.034682 3.856655 3.230855 2.293634 33 C 3.693399 4.612896 2.876926 3.764660 3.113346 34 C 4.536227 5.595973 4.380185 3.798859 2.687485 35 H 4.541648 5.346397 4.450047 3.386917 2.615050 36 C 4.193711 5.243473 3.570321 4.283148 3.433783 37 H 3.870008 4.625147 2.848940 4.255989 3.836264 38 C 4.519607 5.635126 4.211654 4.235473 3.188104 39 H 5.210983 6.246970 5.230164 4.295709 3.202905 40 H 4.676809 5.681499 3.994776 5.041313 4.286188 21 22 23 24 25 21 H 0.000000 22 C 2.129489 0.000000 23 H 2.230053 1.128979 0.000000 24 H 2.603771 1.124531 1.797109 0.000000 25 C 3.495902 1.519492 2.125600 2.154004 0.000000 26 H 3.896369 2.156906 2.214304 2.965516 1.125080 27 H 4.256571 2.132548 2.663200 2.217776 1.129394 28 C 4.218449 2.648735 3.470153 3.228354 1.514803 29 H 5.269288 3.554289 4.227593 4.076996 2.142019 30 H 4.426808 2.943377 3.962317 3.179813 2.149285 31 C 4.130133 3.240739 3.957134 4.062286 2.539808 32 C 3.982514 3.464650 3.814992 4.504543 2.979037 33 C 4.775927 4.240193 5.089532 4.903497 3.738605 34 C 4.345605 4.457831 4.744326 5.495769 4.272064 35 H 3.996276 3.274607 3.339307 4.365391 2.727302 36 C 5.105361 5.098475 5.832277 5.842963 4.838724 37 H 5.322250 4.617684 5.593175 5.071080 4.058340 38 C 4.837461 5.148336 5.643212 6.055045 5.038971 39 H 4.608292 4.952239 5.009940 6.036971 4.889646 40 H 5.829911 5.951193 6.748389 6.593221 5.753524 26 27 28 29 30 26 H 0.000000 27 H 1.801491 0.000000 28 C 2.148162 2.117172 0.000000 29 H 2.417579 2.390064 1.128943 0.000000 30 H 3.073271 2.396869 1.128561 1.808551 0.000000 31 C 2.846386 3.449283 1.470524 2.121994 2.129829 32 C 2.814239 4.048054 2.511645 3.022484 3.397388 33 C 4.215742 4.530665 2.477792 3.044646 2.560521 34 C 4.129614 5.371290 3.772192 4.323478 4.491225 35 H 2.183390 3.761333 2.740819 3.107288 3.783659 36 C 5.189882 5.748825 3.751237 4.333270 3.901565 37 H 4.713712 4.632840 2.681449 3.139389 2.335145 38 C 5.149541 6.087249 4.256706 4.866742 4.685005 39 H 4.562562 6.004006 4.630035 5.144841 5.429719 40 H 6.194909 6.598814 4.603257 5.163042 4.554304 31 32 33 34 35 31 C 0.000000 32 C 1.403683 0.000000 33 C 1.404533 2.419122 0.000000 34 C 2.425687 1.395996 2.790480 0.000000 35 H 2.154571 1.076079 3.397565 2.141884 0.000000 36 C 2.426962 2.793532 1.392420 2.419025 3.869498 37 H 2.152829 3.395797 1.076156 3.866459 4.290577 38 C 2.806920 2.426879 2.422513 1.402506 3.396904 39 H 3.394620 2.140779 3.866206 1.076129 2.455101 40 H 3.398631 3.869647 2.141440 3.395321 4.945526 36 37 38 39 40 36 C 0.000000 37 H 2.139642 0.000000 38 C 1.403392 3.393591 0.000000 39 H 3.397344 4.941996 2.153857 0.000000 40 H 1.076275 2.458819 2.151566 4.289692 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): 0.7448783 0.4803526 0.3566921 Leave Link 202 at Tue Nov 10 14:47:02 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:02 2009, MaxMem= 104857600 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= 562.843179144 ECS= 6.584710859 EG= 0.704889362 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.132779365 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 657.5726308732 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 Tue Nov 10 14:47:02 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:47:03 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:03 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.140211745986107E-01 DIIS: error= 8.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140211745986107E-01 IErMin= 1 ErrMin= 8.50D-03 ErrMax= 8.50D-03 EMaxC= 1.00D-01 BMatC= 3.37D-03 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-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=1.35D-03 MaxDP=1.97D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.276708860224062E-01 Delta-E= -0.013649711424 Rises=F Damp=F DIIS: error= 3.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.276708860224062E-01 IErMin= 2 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: -0.675D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.48D-02 DE=-1.36D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.312332716421224E-01 Delta-E= -0.003562385620 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.312332716421224E-01 IErMin= 3 ErrMin= 4.11D-04 ErrMax= 4.11D-04 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 6.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: 0.216D+00-0.638D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.215D+00-0.635D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=2.09D-03 DE=-3.56D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.313196164287319E-01 Delta-E= -0.000086344787 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.313196164287319E-01 IErMin= 4 ErrMin= 6.87D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-01 0.231D+00-0.601D+00 0.145D+01 Coeff: -0.763D-01 0.231D+00-0.601D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=3.21D-04 DE=-8.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.313222467279957E-01 Delta-E= -0.000002630299 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.313222467279957E-01 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.559D-01 0.151D+00-0.523D+00 0.141D+01 Coeff: 0.184D-01-0.559D-01 0.151D+00-0.523D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=7.45D-05 DE=-2.63D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.313223954346995E-01 Delta-E= -0.000000148707 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.313223954346995E-01 IErMin= 6 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.137D-01-0.372D-01 0.141D+00-0.512D+00 0.140D+01 Coeff: -0.451D-02 0.137D-01-0.372D-01 0.141D+00-0.512D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.23D-05 DE=-1.49D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.313224054351622E-01 Delta-E= -0.000000010000 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.313224054351622E-01 IErMin= 7 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.320D-02 0.869D-02-0.355D-01 0.157D+00-0.685D+00 Coeff-Com: 0.156D+01 Coeff: 0.105D-02-0.320D-02 0.869D-02-0.355D-01 0.157D+00-0.685D+00 Coeff: 0.156D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.05D-05 DE=-1.00D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.313224079271777E-01 Delta-E= -0.000000002492 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.313224079271777E-01 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.870D-03 0.222D-02-0.766D-02 0.218D-01 0.382D-01 Coeff-Com: -0.807D+00 0.175D+01 Coeff: 0.291D-03-0.870D-03 0.222D-02-0.766D-02 0.218D-01 0.382D-01 Coeff: -0.807D+00 0.175D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=1.56D-05 DE=-2.49D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.313224087657318E-01 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.313224087657318E-01 IErMin= 9 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.192D-03-0.555D-03 0.189D-02-0.528D-02 0.240D-01 Coeff-Com: -0.156D-01-0.370D+00 0.137D+01 Coeff: -0.617D-04 0.192D-03-0.555D-03 0.189D-02-0.528D-02 0.240D-01 Coeff: -0.156D-01-0.370D+00 0.137D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=5.60D-06 DE=-8.39D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.313224088567949E-01 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.313224088567949E-01 IErMin=10 ErrMin= 6.56D-08 ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 8.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-06-0.284D-05 0.184D-04-0.102D-03 0.474D-03-0.265D-02 Coeff-Com: 0.282D-01-0.381D-01-0.210D+00 0.122D+01 Coeff: 0.535D-06-0.284D-05 0.184D-04-0.102D-03 0.474D-03-0.265D-02 Coeff: 0.282D-01-0.381D-01-0.210D+00 0.122D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=1.02D-06 DE=-9.11D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.313224088614561E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.313224088614561E-01 IErMin=11 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 9.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-06-0.247D-05 0.450D-05-0.559D-05-0.107D-04-0.258D-03 Coeff-Com: -0.344D-02 0.111D-01 0.219D-01-0.288D+00 0.126D+01 Coeff: 0.880D-06-0.247D-05 0.450D-05-0.559D-05-0.107D-04-0.258D-03 Coeff: -0.344D-02 0.111D-01 0.219D-01-0.288D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=1.26D-07 DE=-4.66D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.48D-09 MaxDP=1.26D-07 DE=-4.66D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.313224088615E-01 A.U. after 12 cycles Convg = 0.8478D-08 -V/T = 0.9998 KE=-1.437557355580D+02 PE=-1.111992547821D+03 EE= 5.981443300968D+02 Leave Link 502 at Tue Nov 10 14:47:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:47:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:47:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:47:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05765040D-01 3.90458712D-02-1.01096959D-01 Cartesian Forces: Max 0.018159535 RMS 0.005461649 Leave Link 716 at Tue Nov 10 14:47:04 2009, MaxMem= 104857600 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 Tue Nov 10 14:47:04 2009, MaxMem= 104857600 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 203.2517152320 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 Tue Nov 10 14:47:04 2009, MaxMem= 104857600 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 5.935D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:47:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:47:04 2009, MaxMem= 104857600 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= -231.080232196667 Leave Link 401 at Tue Nov 10 14:47:05 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:47:07 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001240 CU -0.000453 UV -0.001146 TOTAL -230.768103 ITN= 1 MaxIt= 64 E= -230.7652645049 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7689837925 DE=-3.72D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7695348376 DE=-5.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7696489390 DE=-1.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7696784170 DE=-2.95D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7696866866 DE=-8.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7696892862 DE=-2.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7696901890 DE=-9.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7696905376 DE=-3.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7696906885 DE=-1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7696907612 DE=-7.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7696907994 DE=-3.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7696908207 DE=-2.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7696908330 DE=-1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7696908403 DE=-7.31D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7696908447 ( 1) 0.9373803 ( 3)-0.1561789 ( 31)-0.1486468 ( 17) 0.1389652 ( 13)-0.1166576 ( 36)-0.1127270 ( 64)-0.1122567 ( 60)-0.0421826 ( 29)-0.0414106 ( 101)-0.0395839 ( 67) 0.0340823 ( 69)-0.0340501 ( 42) 0.0338449 ( 40)-0.0329973 ( 11)-0.0326911 ( 14)-0.0322510 ( 78) 0.0316749 ( 105) 0.0268373 ( 142) 0.0261615 ( 135) 0.0146098 ( 171) 0.0144077 ( 57) 0.0136988 ( 53)-0.0134747 ( 160) 0.0125870 ( 50) 0.0112825 ( 51)-0.0110454 ( 91)-0.0109915 ( 84) 0.0107710 ( 145)-0.0105359 ( 116)-0.0102272 ( 163)-0.0099608 ( 98) 0.0094542 ( 133) 0.0088970 ( 110) 0.0077042 ( 131)-0.0076096 ( 146) 0.0071375 ( 122) 0.0070611 ( 55) 0.0070159 ( 46)-0.0068732 ( 126)-0.0063328 ( 93) 0.0062886 ( 82)-0.0058434 ( 121) 0.0058429 ( 175)-0.0049756 ( 128)-0.0041924 ( 119) 0.0038540 ( 158) 0.0017943 ( 162) 0.0017716 ( 70)-0.0017670 ( 71) 0.0016839 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195814D+01 2 -0.106298D-05 0.189754D+01 3 0.921676D-07 0.679329D-07 0.189283D+01 4 0.150201D-06 -0.302620D-05 -0.455444D-07 0.108514D+00 5 0.992443D-08 -0.163721D-06 -0.816928D-06 0.680391D-07 0.103679D+00 6 0.542775D-07 0.967872D-07 0.185693D-06 -0.162910D-06 -0.137635D-05 6 6 0.392934D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:47:48 2009, MaxMem= 104857600 cpu: 41.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:47:49 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433729 TIMES. Leave Link 702 at Tue Nov 10 14:47:52 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876040 KCalc= 0 KAssym= 606719 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:48:04 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.10516628D-02 3.34411658D-02-1.17022894D-01 Cartesian Forces: Max 0.017461064 RMS 0.003201259 Leave Link 716 at Tue Nov 10 14:48:04 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:04 2009, MaxMem= 104857600 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= 85.954190632 ECS= 2.332516115 EG= 0.203151714 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.489858461 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 119.7742802962 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 Tue Nov 10 14:48:04 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.493448766543736E-01 DIIS: error= 5.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.493448766543736E-01 IErMin= 1 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 9.62D-04 BMatP= 9.62D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-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=1.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.449046341505124E-01 Delta-E= -0.004440242504 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.449046341505124E-01 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 9.62D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: -0.799D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.780D+00 0.178D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=1.16D-02 DE=-4.44D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.434958055918457E-01 Delta-E= -0.001408828559 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.434958055918457E-01 IErMin= 3 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.270D+00-0.701D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.699D+00 0.143D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=1.53D-03 DE=-1.41D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.434692421220717E-01 Delta-E= -0.000026563470 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.434692421220717E-01 IErMin= 4 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.258D+00-0.581D+00 0.142D+01 Coeff: -0.982D-01 0.258D+00-0.581D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=1.66D-04 DE=-2.66D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.434686432310230E-01 Delta-E= -0.000000598891 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.434686432310230E-01 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.637D-01 0.145D+00-0.496D+00 0.139D+01 Coeff: 0.243D-01-0.637D-01 0.145D+00-0.496D+00 0.139D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.92D-05 DE=-5.99D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.434685910265955E-01 Delta-E= -0.000000052204 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.434685910265955E-01 IErMin= 6 ErrMin= 4.80D-06 ErrMax= 4.80D-06 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.144D-01-0.330D-01 0.145D+00-0.646D+00 0.153D+01 Coeff: -0.550D-02 0.144D-01-0.330D-01 0.145D+00-0.646D+00 0.153D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=4.40D-05 DE=-5.22D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.434685798185370E-01 Delta-E= -0.000000011208 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.434685798185370E-01 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.128D-02-0.232D-02-0.205D-01 0.257D+00-0.130D+01 Coeff-Com: 0.207D+01 Coeff: -0.492D-03 0.128D-02-0.232D-02-0.205D-01 0.257D+00-0.130D+01 Coeff: 0.207D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=3.63D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.434685759552309E-01 Delta-E= -0.000000003863 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.434685759552309E-01 IErMin= 8 ErrMin= 6.59D-07 ErrMax= 6.59D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.859D-03 0.183D-02 0.195D-02-0.651D-01 0.446D+00 Coeff-Com: -0.975D+00 0.159D+01 Coeff: 0.323D-03-0.859D-03 0.183D-02 0.195D-02-0.651D-01 0.446D+00 Coeff: -0.975D+00 0.159D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=9.25D-06 DE=-3.86D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.434685757241198E-01 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.434685757241198E-01 IErMin= 9 ErrMin= 9.34D-08 ErrMax= 9.34D-08 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.167D-03-0.390D-03-0.874D-03 0.188D-01-0.130D+00 Coeff-Com: 0.298D+00-0.621D+00 0.144D+01 Coeff: -0.604D-04 0.167D-03-0.390D-03-0.874D-03 0.188D-01-0.130D+00 Coeff: 0.298D+00-0.621D+00 0.144D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.16D-06 DE=-2.31D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.434685757171565E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.434685757171565E-01 IErMin=10 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 5.76D-14 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.617D-04 0.148D-03 0.397D-03-0.793D-02 0.535D-01 Coeff-Com: -0.121D+00 0.251D+00-0.698D+00 0.152D+01 Coeff: 0.221D-04-0.617D-04 0.148D-03 0.397D-03-0.793D-02 0.535D-01 Coeff: -0.121D+00 0.251D+00-0.698D+00 0.152D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=3.07D-07 DE=-6.96D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.434685757167159E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.35D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.434685757167159E-01 IErMin=11 ErrMin= 7.35D-09 ErrMax= 7.35D-09 EMaxC= 1.00D-01 BMatC= 3.63D-15 BMatP= 5.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.339D-04-0.806D-04-0.118D-03 0.323D-02-0.224D-01 Coeff-Com: 0.510D-01-0.106D+00 0.302D+00-0.805D+00 0.158D+01 Coeff: -0.123D-04 0.339D-04-0.806D-04-0.118D-03 0.323D-02-0.224D-01 Coeff: 0.510D-01-0.106D+00 0.302D+00-0.805D+00 0.158D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.10D-07 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.434685757166164E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.74D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.434685757166164E-01 IErMin=12 ErrMin= 1.74D-09 ErrMax= 1.74D-09 EMaxC= 1.00D-01 BMatC= 2.61D-16 BMatP= 3.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-05-0.765D-05 0.183D-04 0.374D-04-0.837D-03 0.567D-02 Coeff-Com: -0.129D-01 0.272D-01-0.776D-01 0.232D+00-0.654D+00 0.148D+01 Coeff: 0.276D-05-0.765D-05 0.183D-04 0.374D-04-0.837D-03 0.567D-02 Coeff: -0.129D-01 0.272D-01-0.776D-01 0.232D+00-0.654D+00 0.148D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=2.91D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.23D-09 MaxDP=2.91D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.434685757166E-01 A.U. after 13 cycles Convg = 0.3230D-08 -V/T = 1.0009 KE=-4.958793671141D+01 PE=-1.690537414419D+02 EE= 9.891086643285D+01 Leave Link 502 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.04528077D-02 3.65709341D-02-1.35840862D-01 Cartesian Forces: Max 0.032583413 RMS 0.007523886 Leave Link 716 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 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: 0.043468575717 ONIOM: gridpoint 2 method: high system: model energy: -230.769690844709 ONIOM: gridpoint 3 method: low system: real energy: -0.031322408861 ONIOM: extrapolated energy = -230.844481829287 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.63638948D-02 3.59161029D-02-8.22789907D-02 ONIOM: Dipole moment (Debye): X= 0.2449 Y= 0.0913 Z= -0.2091 Tot= 0.3348 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.63638948D-02 3.59161029D-02-8.22789907D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633745 0.000153924 -0.001061824 2 1 0.000492189 0.001290910 0.000395786 3 1 -0.000356466 -0.000209654 -0.000304720 4 6 -0.000893220 -0.000140875 0.001400524 5 1 0.000007110 0.000329410 0.000040874 6 1 -0.000251786 -0.001071772 -0.000178946 7 6 0.002220909 0.001610518 0.000627593 8 1 -0.000645442 0.000046427 0.000187036 9 1 0.000118724 0.000187696 -0.000777195 10 6 -0.005272960 -0.001024488 -0.001195885 11 1 -0.000504107 0.000759806 0.000152280 12 1 0.000170863 -0.000524223 0.000476396 13 6 0.003201104 0.002778464 -0.001892828 14 1 -0.000076444 -0.002464442 0.001132454 15 1 0.000028428 -0.001088502 0.000635493 16 6 0.002201992 0.001015668 0.000585287 17 1 -0.000526325 -0.000531387 -0.000126466 18 1 0.000132163 -0.001092320 0.000131152 19 6 -0.002282657 -0.001013405 -0.003394024 20 1 0.001811993 -0.000184187 0.000256123 21 1 -0.000592165 -0.000089276 0.000044632 22 6 0.001881941 0.001282697 0.001644732 23 1 0.000636435 0.000825493 0.000360984 24 1 -0.001007505 0.001403890 -0.000060215 25 6 0.000891374 -0.001834538 0.001161813 26 1 -0.001087209 -0.000019965 -0.001053254 27 1 -0.000043809 -0.001769720 0.000088416 28 6 0.000890712 0.003175534 0.000993588 29 1 -0.000066871 0.000059377 -0.000722057 30 1 -0.000929780 -0.001123470 0.000113776 31 6 -0.000495353 -0.000312286 -0.000507009 32 6 -0.000879273 -0.000066006 0.000470115 33 6 0.000675687 -0.000041959 0.000624385 34 6 0.001256485 0.000502654 -0.000128935 35 1 -0.000239627 -0.000008598 0.000083036 36 6 -0.000167475 -0.000081211 0.000055141 37 1 0.000036731 -0.000048583 -0.000223484 38 6 0.001707034 -0.000744595 -0.000271929 39 1 -0.000264152 0.000212594 0.000039489 40 1 -0.000145503 -0.000149599 0.000197667 ------------------------------------------------------------------- Cartesian Forces: Max 0.005272960 RMS 0.001143002 Leave Link 716 at Tue Nov 10 14:48:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004472021 RMS 0.000641526 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64153D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.33D-03 DEPred=-1.85D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 6.16D-01 DXNew= 2.9079D+00 1.8489D+00 Trust test= 1.26D+00 RLast= 6.16D-01 DXMaxT set to 1.85D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00260 0.00291 0.00303 0.00427 Eigenvalues --- 0.00676 0.00943 0.01184 0.01663 0.01715 Eigenvalues --- 0.01766 0.01891 0.01990 0.02052 0.02313 Eigenvalues --- 0.02347 0.02443 0.02592 0.02819 0.03273 Eigenvalues --- 0.03372 0.03476 0.03643 0.03883 0.04343 Eigenvalues --- 0.04536 0.04606 0.04653 0.04679 0.04826 Eigenvalues --- 0.04867 0.05045 0.05134 0.05220 0.05613 Eigenvalues --- 0.06390 0.06531 0.07362 0.08179 0.08288 Eigenvalues --- 0.08439 0.08633 0.08666 0.08997 0.09054 Eigenvalues --- 0.09332 0.09751 0.09771 0.09906 0.10728 Eigenvalues --- 0.12193 0.12282 0.12626 0.12846 0.13102 Eigenvalues --- 0.13553 0.13719 0.14327 0.15884 0.15914 Eigenvalues --- 0.15930 0.15967 0.17234 0.20715 0.21720 Eigenvalues --- 0.21821 0.22367 0.22626 0.22973 0.23194 Eigenvalues --- 0.23741 0.24529 0.24953 0.26912 0.27743 Eigenvalues --- 0.27896 0.28160 0.28424 0.29149 0.30316 Eigenvalues --- 0.32102 0.32443 0.34146 0.36628 0.37047 Eigenvalues --- 0.37100 0.37159 0.37209 0.37225 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37244 0.37272 0.37316 0.37444 0.37752 Eigenvalues --- 0.39255 0.39941 0.41345 0.44279 0.45986 Eigenvalues --- 0.47028 0.49678 0.56995 0.639421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19232825D-03 EMin= 2.21829405D-04 Quartic linear search produced a step of 1.49907. Iteration 1 RMS(Cart)= 0.10615746 RMS(Int)= 0.03164571 Iteration 2 RMS(Cart)= 0.04451840 RMS(Int)= 0.00274359 Iteration 3 RMS(Cart)= 0.00186346 RMS(Int)= 0.00242557 Iteration 4 RMS(Cart)= 0.00000621 RMS(Int)= 0.00242557 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00242557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12572 -0.00133 -0.00396 -0.00283 -0.00679 2.11893 R2 2.12341 0.00019 -0.00084 -0.00117 -0.00201 2.12141 R3 2.88881 -0.00102 0.00133 -0.00199 0.00114 2.88995 R4 2.78156 0.00135 0.00458 0.00425 0.00928 2.79084 R5 2.12180 0.00031 0.00269 -0.00148 0.00121 2.12301 R6 2.11787 0.00069 -0.00153 -0.00028 -0.00181 2.11606 R7 2.87310 0.00089 -0.00672 0.00614 0.00150 2.87461 R8 2.12120 -0.00029 -0.00623 0.00014 -0.00609 2.11511 R9 2.11777 0.00073 0.00044 -0.00005 0.00039 2.11816 R10 2.87462 -0.00199 -0.00315 0.00436 0.00118 2.87580 R11 2.12116 0.00042 -0.00261 0.00084 -0.00177 2.11940 R12 2.12607 -0.00070 0.00360 -0.00291 0.00069 2.12676 R13 2.85495 0.00447 -0.00293 0.01014 0.00909 2.86404 R14 2.13448 -0.00270 0.00127 -0.00581 -0.00454 2.12993 R15 2.11772 0.00033 -0.00313 -0.00088 -0.00401 2.11370 R16 2.87110 0.00095 0.00488 -0.01321 -0.00913 2.86197 R17 2.12513 -0.00068 0.00310 -0.00376 -0.00066 2.12447 R18 2.12247 -0.00049 0.00514 -0.00443 0.00071 2.12318 R19 2.86048 -0.00066 0.01149 -0.01242 -0.00052 2.85996 R20 2.11963 -0.00137 0.00196 -0.00401 -0.00204 2.11758 R21 2.13038 -0.00018 -0.00252 -0.00309 -0.00561 2.12477 R22 2.85344 0.00217 0.00812 0.00119 0.00910 2.86254 R23 2.13346 -0.00050 -0.00654 -0.00197 -0.00851 2.12495 R24 2.12505 0.00029 0.00087 -0.00291 -0.00204 2.12302 R25 2.87142 0.00073 -0.00243 -0.00180 -0.00653 2.86489 R26 2.12609 -0.00034 -0.00309 -0.00383 -0.00692 2.11917 R27 2.13424 -0.00080 0.00184 -0.00466 -0.00282 2.13143 R28 2.86256 0.00143 -0.00287 -0.00144 -0.00658 2.85598 R29 2.13339 -0.00073 0.00242 -0.00596 -0.00354 2.12985 R30 2.13267 -0.00119 -0.00491 -0.00389 -0.00880 2.12387 R31 2.77889 0.00041 0.00918 -0.00559 0.00293 2.78182 R32 2.65258 -0.00028 0.00401 -0.00294 0.00153 2.65411 R33 2.65418 -0.00041 -0.00412 -0.00042 -0.00530 2.64888 R34 2.63805 -0.00068 -0.00213 -0.00170 -0.00364 2.63442 R35 2.03349 -0.00015 -0.00142 -0.00019 -0.00161 2.03188 R36 2.63129 0.00041 0.00136 -0.00084 0.00009 2.63139 R37 2.03364 -0.00010 -0.00041 -0.00041 -0.00082 2.03282 R38 2.65035 -0.00015 0.00410 -0.00104 0.00280 2.65315 R39 2.03359 -0.00019 -0.00077 -0.00039 -0.00116 2.03243 R40 2.65203 0.00003 -0.00162 -0.00201 -0.00327 2.64876 R41 2.03386 -0.00005 0.00055 -0.00015 0.00040 2.03427 A1 1.86708 0.00015 -0.00410 0.00157 -0.00236 1.86472 A2 1.90659 -0.00037 0.00587 -0.00634 -0.00265 1.90395 A3 1.93125 -0.00080 0.00603 -0.01312 -0.00622 1.92503 A4 1.89392 -0.00015 -0.00936 0.00965 0.00173 1.89565 A5 1.92229 0.00042 0.00234 0.00921 0.00995 1.93224 A6 1.94084 0.00074 -0.00110 -0.00055 -0.00050 1.94034 A7 1.88824 0.00056 -0.00989 0.00692 -0.00304 1.88520 A8 1.88813 -0.00031 -0.00485 -0.00005 -0.00471 1.88342 A9 2.00374 -0.00093 0.03076 -0.01884 0.01175 2.01550 A10 1.86036 0.00009 0.00024 0.00269 0.00282 1.86318 A11 1.91008 0.00008 -0.00355 0.00120 -0.00119 1.90889 A12 1.90788 0.00057 -0.01454 0.00947 -0.00614 1.90174 A13 1.92870 -0.00077 0.00358 -0.00633 -0.00428 1.92442 A14 1.90820 0.00046 -0.00691 0.00587 -0.00216 1.90605 A15 1.94886 0.00014 0.00469 -0.00276 0.00611 1.95497 A16 1.86412 0.00018 -0.01324 0.00548 -0.00709 1.85702 A17 1.90812 0.00036 0.01302 -0.00164 0.01000 1.91811 A18 1.90376 -0.00036 -0.00190 -0.00019 -0.00327 1.90049 A19 1.89851 0.00020 0.02485 0.00437 0.02898 1.92749 A20 1.88584 0.00006 0.00190 -0.00341 -0.00107 1.88477 A21 2.00387 -0.00038 0.01545 -0.00801 0.00734 2.01121 A22 1.86720 -0.00031 -0.00839 0.00160 -0.00717 1.86003 A23 1.90682 0.00003 -0.04229 0.01284 -0.02967 1.87715 A24 1.89684 0.00040 0.00763 -0.00701 0.00055 1.89739 A25 1.88249 -0.00075 -0.00006 -0.00430 -0.00336 1.87913 A26 1.92685 0.00013 -0.01292 0.00615 -0.00464 1.92220 A27 1.99329 0.00132 -0.00348 0.00790 -0.00084 1.99245 A28 1.85640 0.00047 0.00042 0.00608 0.00566 1.86206 A29 1.87510 -0.00007 0.01098 -0.00903 0.00395 1.87904 A30 1.92344 -0.00115 0.00604 -0.00722 -0.00009 1.92335 A31 1.89398 0.00048 -0.00322 -0.00279 -0.00378 1.89019 A32 1.91911 0.00008 0.00580 0.00400 0.00791 1.92702 A33 1.96237 -0.00036 0.02000 -0.00882 0.01082 1.97319 A34 1.86315 0.00021 -0.00560 0.00707 0.00131 1.86446 A35 1.90348 -0.00057 -0.00825 -0.00107 -0.00974 1.89374 A36 1.91885 0.00019 -0.00997 0.00233 -0.00721 1.91164 A37 1.89773 0.00165 0.04159 -0.00528 0.03586 1.93359 A38 1.87928 -0.00056 0.00507 -0.00191 0.00335 1.88263 A39 2.00768 -0.00061 -0.04116 -0.00351 -0.04450 1.96319 A40 1.85813 -0.00027 -0.01477 0.00859 -0.00655 1.85159 A41 1.94967 -0.00137 0.00338 -0.00377 -0.00168 1.94799 A42 1.86394 0.00117 0.00624 0.00728 0.01535 1.87929 A43 1.85540 -0.00004 0.01587 -0.00366 0.01678 1.87218 A44 1.89075 0.00005 -0.00302 0.01203 0.01434 1.90509 A45 2.11884 -0.00009 -0.01141 -0.01833 -0.04666 2.07218 A46 1.84618 0.00021 -0.00661 0.00813 -0.00081 1.84537 A47 1.84672 -0.00041 -0.00514 -0.00447 -0.00439 1.84233 A48 1.88812 0.00031 0.01031 0.00882 0.02435 1.91247 A49 1.89143 -0.00053 0.01270 0.00217 0.01917 1.91060 A50 1.85531 0.00006 -0.00616 0.00336 0.00346 1.85876 A51 2.12236 0.00016 -0.02347 -0.01543 -0.05600 2.06636 A52 1.85150 -0.00001 -0.00380 0.00510 -0.00125 1.85025 A53 1.88522 0.00043 0.00620 0.00809 0.01968 1.90490 A54 1.84068 -0.00013 0.01589 -0.00103 0.01953 1.86021 A55 1.87335 -0.00007 0.01290 -0.00284 0.01465 1.88801 A56 1.88329 0.00040 0.00507 0.00662 0.01292 1.89622 A57 2.03474 0.00052 -0.02168 -0.00890 -0.04112 1.99361 A58 1.85836 0.00008 -0.00240 0.00627 0.00241 1.86077 A59 1.89761 -0.00033 -0.00432 0.00200 0.00228 1.89989 A60 1.90862 -0.00061 0.01179 -0.00180 0.01190 1.92052 A61 2.12586 0.00046 -0.00100 -0.00092 -0.00155 2.12430 A62 2.07740 -0.00037 0.00094 0.00046 0.00015 2.07754 A63 2.07621 -0.00007 0.00108 0.00099 0.00262 2.07883 A64 2.09595 0.00008 0.00278 -0.00187 0.00085 2.09680 A65 2.09571 0.00007 0.00399 0.00185 0.00576 2.10147 A66 2.08623 -0.00014 -0.00531 0.00118 -0.00441 2.08182 A67 2.10117 -0.00001 -0.00271 0.00087 -0.00255 2.09862 A68 2.09148 0.00006 0.00103 0.00032 0.00169 2.09316 A69 2.08773 -0.00004 0.00123 -0.00060 0.00084 2.08857 A70 2.09913 0.00040 -0.00432 0.00212 -0.00284 2.09628 A71 2.08436 0.00008 0.00347 -0.00042 0.00330 2.08766 A72 2.09621 -0.00045 0.00091 -0.00119 -0.00002 2.09619 A73 2.09620 0.00001 0.00262 -0.00137 0.00168 2.09788 A74 2.09052 0.00010 0.00247 0.00073 0.00292 2.09345 A75 2.09093 -0.00009 -0.00534 0.00191 -0.00364 2.08729 A76 2.09977 -0.00007 0.01029 -0.00346 0.00680 2.10657 A77 2.09277 0.00053 -0.01420 0.00656 -0.00793 2.08484 A78 2.07888 -0.00041 0.00078 -0.00013 0.00079 2.07968 D1 2.78168 0.00021 -0.01681 -0.02240 -0.03892 2.74276 D2 0.77274 -0.00002 -0.00939 -0.02910 -0.03825 0.73450 D3 -1.36291 0.00011 -0.00787 -0.02849 -0.03470 -1.39761 D4 0.75196 0.00032 -0.00994 -0.02615 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-0.01485 -0.02407 -1.91959 D23 0.15141 0.00038 -0.02807 -0.00836 -0.03645 0.11496 D24 2.25975 0.00032 -0.03207 -0.00642 -0.03808 2.22168 D25 0.93768 -0.00060 -0.03565 -0.00548 -0.04117 0.89651 D26 -1.08345 -0.00037 -0.03972 -0.00784 -0.04757 -1.13102 D27 3.07996 -0.00068 -0.06097 0.00903 -0.05239 3.02757 D28 -1.20205 0.00003 -0.05219 0.00554 -0.04693 -1.24898 D29 3.06000 0.00026 -0.05626 0.00318 -0.05333 3.00667 D30 0.94023 -0.00004 -0.07751 0.02004 -0.05815 0.88208 D31 3.04861 -0.00018 -0.04257 -0.00001 -0.04216 3.00645 D32 1.02748 0.00005 -0.04664 -0.00238 -0.04856 0.97892 D33 -1.09230 -0.00026 -0.06789 0.01449 -0.05338 -1.14568 D34 2.44625 0.00021 0.06770 0.02875 0.09777 2.54403 D35 0.42472 0.00000 0.07423 0.02063 0.09541 0.52012 D36 -1.75405 0.00042 0.07933 0.01928 0.09989 -1.65417 D37 -1.69913 0.00022 0.07891 0.03869 0.11785 -1.58128 D38 2.56252 0.00001 0.08544 0.03057 0.11548 2.67800 D39 0.38375 0.00043 0.09054 0.02922 0.11996 0.50371 D40 0.33249 0.00009 0.04947 0.04376 0.09376 0.42626 D41 -1.68904 -0.00012 0.05600 0.03564 0.09140 -1.59765 D42 2.41537 0.00030 0.06110 0.03429 0.09588 2.51124 D43 -2.71095 0.00038 0.05484 0.04456 0.10010 -2.61084 D44 -0.67900 0.00095 0.04951 0.05366 0.10389 -0.57511 D45 1.46521 0.00100 0.05469 0.05340 0.10807 1.57328 D46 -0.62391 0.00021 0.06025 0.03774 0.09810 -0.52581 D47 1.40804 0.00078 0.05491 0.04684 0.10189 1.50993 D48 -2.73094 0.00082 0.06009 0.04657 0.10607 -2.62487 D49 1.39166 0.00013 0.06991 0.03614 0.10700 1.49866 D50 -2.85958 0.00070 0.06458 0.04524 0.11079 -2.74879 D51 -0.71537 0.00074 0.06975 0.04497 0.11497 -0.60040 D52 -1.14015 0.00000 -0.03179 -0.03277 -0.06272 -1.20288 D53 0.86644 0.00024 -0.02567 -0.02637 -0.04983 0.81661 D54 2.94191 0.00094 -0.04004 -0.02069 -0.05538 2.88653 D55 3.04148 0.00001 -0.03501 -0.02286 -0.05821 2.98327 D56 -1.23512 0.00025 -0.02889 -0.01646 -0.04531 -1.28043 D57 0.84035 0.00095 -0.04326 -0.01078 -0.05086 0.78949 D58 1.00421 -0.00001 -0.01759 -0.03209 -0.05019 0.95401 D59 3.01080 0.00023 -0.01148 -0.02570 -0.03730 2.97350 D60 -1.19692 0.00093 -0.02584 -0.02001 -0.04285 -1.23977 D61 -2.62905 0.00039 0.08035 0.05772 0.13548 -2.49357 D62 -0.65176 0.00063 0.07910 0.07084 0.14984 -0.50192 D63 1.54683 0.00105 0.08128 0.07996 0.15913 1.70596 D64 1.47999 -0.00022 0.05356 0.07093 0.12368 1.60368 D65 -2.82590 0.00002 0.05231 0.08404 0.13804 -2.68786 D66 -0.62731 0.00044 0.05450 0.09317 0.14733 -0.47998 D67 -0.54505 0.00014 0.06580 0.05832 0.12336 -0.42170 D68 1.43224 0.00038 0.06455 0.07144 0.13771 1.56995 D69 -2.65236 0.00080 0.06674 0.08056 0.14701 -2.50535 D70 1.75831 -0.00100 -0.22570 -0.13915 -0.36560 1.39270 D71 -2.54119 -0.00122 -0.22716 -0.13062 -0.35622 -2.89741 D72 -0.43977 -0.00123 -0.22746 -0.13986 -0.36502 -0.80479 D73 -0.35317 -0.00052 -0.23486 -0.11745 -0.35311 -0.70629 D74 1.63051 -0.00074 -0.23632 -0.10892 -0.34373 1.28678 D75 -2.55125 -0.00075 -0.23662 -0.11816 -0.35253 -2.90378 D76 -2.32509 -0.00069 -0.22950 -0.12855 -0.36103 -2.68612 D77 -0.34141 -0.00092 -0.23095 -0.12002 -0.35164 -0.69304 D78 1.76002 -0.00093 -0.23125 -0.12926 -0.36045 1.39958 D79 -3.10917 0.00000 0.13342 0.07745 0.20841 -2.90076 D80 -1.11254 0.00025 0.13943 0.08654 0.22528 -0.88726 D81 1.04198 0.00014 0.14370 0.08314 0.22196 1.26394 D82 0.97314 0.00020 0.12871 0.07936 0.20905 1.18219 D83 2.96977 0.00045 0.13472 0.08846 0.22592 -3.08750 D84 -1.15890 0.00033 0.13899 0.08506 0.22260 -0.93630 D85 -1.00070 0.00008 0.12295 0.07048 0.19182 -0.80888 D86 0.99592 0.00032 0.12896 0.07958 0.20869 1.20461 D87 -3.13275 0.00021 0.13323 0.07618 0.20537 -2.92737 D88 0.56794 0.00011 0.05030 0.01532 0.06879 0.63673 D89 -2.48013 -0.00008 0.03788 0.00867 0.05202 -2.42811 D90 -1.55137 0.00009 0.05206 0.02374 0.07617 -1.47519 D91 1.68376 -0.00009 0.03964 0.01709 0.05940 1.74316 D92 2.70934 0.00052 0.05085 0.01614 0.06539 2.77473 D93 -0.33873 0.00034 0.03842 0.00949 0.04862 -0.29011 D94 -2.88818 0.00001 -0.01787 -0.01037 -0.02540 -2.91358 D95 0.14255 0.00000 -0.00365 0.00177 0.00038 0.14293 D96 0.15994 0.00018 -0.00546 -0.00375 -0.00874 0.15120 D97 -3.09251 0.00017 0.00876 0.00838 0.01703 -3.07548 D98 2.91475 0.00021 0.01210 0.00930 0.01765 2.93241 D99 -0.14600 0.00016 0.01871 0.00096 0.01785 -0.12815 D100 -0.13600 0.00001 0.00015 0.00294 0.00154 -0.13446 D101 3.08643 -0.00005 0.00677 -0.00539 0.00174 3.08817 D102 -0.02724 -0.00024 0.00844 0.00185 0.01137 -0.01587 D103 3.02474 0.00009 0.00930 0.00828 0.01715 3.04189 D104 -3.05857 -0.00025 -0.00634 -0.01026 -0.01476 -3.07333 D105 -0.00660 0.00009 -0.00548 -0.00383 -0.00897 -0.01557 D106 -0.02119 -0.00010 0.00275 -0.00055 0.00332 -0.01787 D107 -3.04974 -0.00026 0.00569 -0.01358 -0.00667 -3.05640 D108 3.03974 -0.00004 -0.00386 0.00781 0.00316 3.04290 D109 0.01119 -0.00020 -0.00092 -0.00522 -0.00682 0.00437 D110 2.84705 0.00052 -0.02948 0.02186 -0.00929 2.83776 D111 -0.13020 0.00017 -0.00541 0.00067 -0.00618 -0.13638 D112 -0.20431 0.00015 -0.03048 0.01535 -0.01528 -0.21959 D113 3.10162 -0.00020 -0.00641 -0.00584 -0.01216 3.08946 D114 -2.82359 -0.00032 0.02201 -0.02167 0.00074 -2.82284 D115 0.15434 -0.00003 0.00017 -0.00152 -0.00093 0.15341 D116 0.20494 -0.00014 0.01957 -0.00871 0.01112 0.21606 D117 -3.10032 0.00015 -0.00228 0.01143 0.00945 -3.09088 Item Value Threshold Converged? Maximum Force 0.004472 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.672563 0.001800 NO RMS Displacement 0.123549 0.001200 NO Predicted change in Energy=-3.966006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:48:06 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.360475 1.278440 1.683627 2 1 0 -0.344010 0.182356 1.447782 3 1 0 -1.400806 1.521303 2.028530 4 6 0 -0.072531 2.069144 0.406670 5 1 0 -0.492660 3.103015 0.536036 6 1 0 -0.642844 1.591378 -0.430208 7 6 0 1.393776 2.165916 0.013531 8 1 0 2.006469 1.455607 0.624126 9 1 0 1.510960 1.847370 -1.054724 10 6 0 1.933515 3.580394 0.167905 11 1 0 1.702705 3.978156 1.190821 12 1 0 1.390618 4.241336 -0.563544 13 6 0 3.425037 3.730742 -0.055158 14 1 0 3.599874 4.737006 -0.531863 15 1 0 3.784562 2.962885 -0.784702 16 6 0 4.250353 3.673654 1.213415 17 1 0 5.164657 4.311606 1.068721 18 1 0 3.678134 4.115683 2.073367 19 6 0 4.694574 2.271240 1.568888 20 1 0 3.820008 1.644341 1.881661 21 1 0 5.103847 1.792519 0.637460 22 6 0 5.792029 2.258390 2.612925 23 1 0 6.495728 1.422536 2.347222 24 1 0 6.394313 3.202786 2.526256 25 6 0 5.415446 2.027365 4.063160 26 1 0 5.257357 0.931030 4.238185 27 1 0 6.316831 2.313728 4.677704 28 6 0 4.244054 2.794095 4.632414 29 1 0 4.271203 2.695214 5.754809 30 1 0 4.383058 3.885415 4.402507 31 6 0 2.930991 2.339502 4.146394 32 6 0 2.663494 0.982533 3.902097 33 6 0 1.953519 3.294260 3.833629 34 6 0 1.521959 0.610672 3.193538 35 1 0 3.373082 0.227631 4.189709 36 6 0 0.803403 2.920335 3.143422 37 1 0 2.124597 4.331748 4.060636 38 6 0 0.625468 1.590442 2.737978 39 1 0 1.372021 -0.421511 2.931147 40 1 0 0.093426 3.669127 2.836711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121292 0.000000 3 H 1.122599 1.801906 0.000000 4 C 1.529295 2.172000 2.166766 0.000000 5 H 2.159517 3.063271 2.356710 1.123448 0.000000 6 H 2.155450 2.366747 2.573871 1.119769 1.800341 7 C 2.579579 3.001913 3.505058 1.521177 2.170210 8 H 2.599298 2.797200 3.685944 2.178521 2.994555 9 H 3.365192 3.532098 4.253370 2.166172 2.849852 10 C 3.585916 4.286242 4.338142 2.522916 2.499947 11 H 3.433370 4.320089 4.045944 2.722256 2.452395 12 H 4.110335 4.850740 4.680755 2.792944 2.459997 13 C 4.833969 5.390323 5.701942 3.899638 4.011472 14 H 5.705649 6.341770 6.473264 4.635179 4.534222 15 H 5.109925 5.455312 6.072930 4.134647 4.478685 16 C 5.217076 5.775142 6.101854 4.681091 4.825002 17 H 6.332873 6.894911 7.198078 5.735424 5.809448 18 H 4.950980 5.660394 5.703372 4.586250 4.558992 19 C 5.152895 5.455770 6.158516 4.910893 5.354067 20 H 4.201135 4.434489 5.224328 4.184246 4.747373 21 H 5.587267 5.738327 6.657263 5.188899 5.748790 22 C 6.298983 6.581675 7.254080 6.268686 6.672644 23 H 6.889749 7.009212 7.903579 6.879380 7.412286 24 H 7.073916 7.462647 7.989931 6.899120 7.169472 25 C 6.291608 6.589051 7.131417 6.594661 6.964435 26 H 6.181140 6.302553 7.040037 6.662095 7.175383 27 H 7.390719 7.703373 8.198047 7.689311 8.009093 28 C 5.673997 6.165500 6.345443 6.084025 6.269945 29 H 6.327259 6.794493 6.887301 6.918279 7.077874 30 H 6.057204 6.692400 6.684150 6.254424 6.271712 31 C 4.245565 4.760401 4.890732 4.804141 5.033789 32 C 3.762121 3.963461 4.507667 4.569963 5.078201 33 C 3.747080 4.544762 4.201578 4.165314 4.110291 34 C 2.503857 2.590938 3.275522 3.526495 4.163266 35 H 4.617802 4.619198 5.397619 5.438272 6.046580 36 C 2.486248 3.418813 2.838804 2.996931 2.917467 37 H 4.598743 5.489853 4.945353 4.826822 4.558797 38 C 1.476849 2.141775 2.147994 2.480192 2.895969 39 H 2.729044 2.347293 3.503971 3.829239 4.651438 40 H 2.692770 3.778630 2.738436 2.914203 2.440714 6 7 8 9 10 6 H 0.000000 7 C 2.162133 0.000000 8 H 2.854629 1.119266 0.000000 9 H 2.257082 1.120881 1.793752 0.000000 10 C 3.309312 1.521808 2.174438 2.162579 0.000000 11 H 3.718338 2.183040 2.603203 3.101530 1.121536 12 H 3.342905 2.154157 3.090326 2.446796 1.125432 13 C 4.611420 2.565038 2.765864 2.865295 1.515586 14 H 5.282609 3.431447 3.826595 3.603740 2.145735 15 H 4.648507 2.643519 2.723655 2.546872 2.171441 16 C 5.566035 3.445726 3.209675 3.998005 2.543527 17 H 6.585855 4.465082 4.281186 4.891931 3.433136 18 H 5.595610 3.641813 3.459880 4.430219 2.638373 19 C 5.739915 3.650409 2.963738 4.147096 3.361560 20 H 5.026390 3.106212 2.214936 3.741028 3.200644 21 H 5.848490 3.780653 3.115677 3.971818 3.669876 22 C 7.149346 5.109796 4.350890 5.652268 4.755412 23 H 7.661712 5.659385 4.808701 6.049929 5.497233 24 H 7.801211 5.691595 5.091553 6.205459 5.059954 25 C 7.555350 5.708985 4.875960 6.439732 5.450574 26 H 7.552637 5.856611 4.889262 6.549051 5.885086 27 H 8.663119 6.783276 5.978888 7.494974 6.415309 28 C 7.138518 5.463768 4.781706 6.380410 5.088093 29 H 7.976262 6.443758 5.743654 7.396454 6.120607 30 H 7.340124 5.581719 5.082155 6.494917 4.901545 31 C 5.854680 4.412903 3.747317 5.413900 4.285224 32 C 5.483743 4.258347 3.376474 5.162011 4.607162 33 C 5.274582 4.022390 3.699238 5.117163 3.676929 34 C 4.333554 3.542267 2.747825 4.424621 4.259469 35 H 6.271451 5.011493 4.011102 5.796131 5.430311 36 C 4.077817 3.273210 3.152720 4.390481 3.250620 37 H 5.944412 4.648009 4.482828 5.719755 3.969181 38 C 3.412626 2.888612 2.528580 3.903165 3.503736 39 H 4.405691 3.899709 3.041125 4.588496 4.895511 40 H 3.941052 3.452665 3.668096 4.524540 3.242887 11 12 13 14 15 11 H 0.000000 12 H 1.801238 0.000000 13 C 2.140119 2.158246 0.000000 14 H 2.672591 2.264400 1.127112 0.000000 15 H 3.044273 2.722925 1.118524 1.801539 0.000000 16 C 2.565881 3.414371 1.514491 2.144722 2.171319 17 H 3.480116 4.112493 2.150996 2.278460 2.675610 18 H 2.167976 3.493110 2.177810 2.679437 3.083638 19 C 3.465224 4.398257 2.525746 3.419287 2.616463 20 H 3.225977 4.315709 2.874081 3.929139 2.974778 21 H 4.080562 4.607297 2.656093 3.507029 2.265571 22 C 4.658599 5.778792 3.858644 4.564950 4.008753 23 H 5.553515 6.517694 4.530826 5.259354 4.419507 24 H 4.939208 5.971802 3.969765 4.417557 4.222653 25 C 5.083342 6.519762 4.880959 5.634952 5.199686 26 H 5.586319 6.997599 5.443214 6.323453 5.614887 27 H 6.018209 7.446739 5.724543 6.355605 6.055714 28 C 4.439033 6.102014 4.849889 5.555143 5.439187 29 H 5.391949 7.114060 5.961882 6.643933 6.563054 30 H 4.184234 5.808875 4.562072 5.068193 5.302489 31 C 3.595731 5.307846 4.453389 5.299200 5.043104 32 C 4.153058 5.672914 4.877752 5.884970 5.210055 33 C 2.741360 4.533094 4.180736 4.883597 4.979107 34 C 3.922179 5.226340 4.889843 5.934894 5.145742 35 H 5.084282 6.529426 5.503943 6.532927 5.691721 36 C 2.395909 3.978876 4.214337 4.962687 4.931458 37 H 2.922133 4.682941 4.357995 4.840632 5.301563 38 C 3.042254 4.302643 4.496675 5.425847 4.926738 39 H 4.742906 5.827122 5.511270 6.600459 5.575125 40 H 2.322548 3.684000 4.412067 4.978235 5.218993 16 17 18 19 20 16 C 0.000000 17 H 1.124220 0.000000 18 H 1.123540 1.804840 0.000000 19 C 1.513426 2.152728 2.165553 0.000000 20 H 2.179418 3.095683 2.482824 1.120578 0.000000 21 H 2.144492 2.556459 3.080840 1.124382 1.793944 22 C 2.517611 2.644590 2.865172 1.514789 2.191042 23 H 3.375612 3.428270 3.907285 2.137817 2.724963 24 H 2.557701 2.205888 2.901055 2.161816 3.077548 25 C 3.491240 3.774561 3.367284 2.607781 2.729664 26 H 4.205387 4.634910 4.162019 3.039414 2.850963 27 H 4.256880 4.282964 4.122177 3.506888 3.807895 28 C 3.530328 3.981237 2.935231 3.140308 3.011377 29 H 4.645648 5.036904 3.990299 4.228585 4.038463 30 H 3.198868 3.450603 2.444347 3.275973 3.419664 31 C 3.481816 4.283752 2.830280 3.123847 2.530339 32 C 4.121804 5.036523 3.767012 3.351106 2.420263 33 C 3.504983 4.357880 2.597606 3.699865 3.164837 34 C 4.554874 5.610793 4.264853 3.932233 2.840866 35 H 4.637133 5.443267 4.437219 3.576504 2.744794 36 C 4.021676 5.025988 3.292105 4.247551 3.510001 37 H 3.613668 4.265434 2.531679 4.130288 3.852857 38 C 4.450153 5.549359 4.017129 4.288109 3.307760 39 H 5.292049 6.344692 5.161403 4.488431 3.370728 40 H 4.462639 5.408877 3.692186 4.973130 4.347331 21 22 23 24 25 21 H 0.000000 22 C 2.143149 0.000000 23 H 2.235510 1.124474 0.000000 24 H 2.687323 1.123451 1.792102 0.000000 25 C 3.447849 1.516037 2.115956 2.168379 0.000000 26 H 3.705530 2.165463 2.313198 3.063372 1.121417 27 H 4.250477 2.131149 2.501475 2.329196 1.127902 28 C 4.207380 2.600296 3.489027 3.037522 1.511319 29 H 5.262643 3.517835 4.263786 3.897278 2.148719 30 H 4.367530 2.799109 3.841008 2.833980 2.152518 31 C 4.163305 3.247098 4.096974 3.919784 2.505370 32 C 4.155629 3.616283 4.158997 4.554281 2.948026 33 C 4.732366 4.159002 5.132682 4.630145 3.693596 34 C 4.556338 4.613629 5.110161 5.559150 4.233497 35 H 4.250047 3.530090 3.817522 4.554828 2.725125 36 C 5.103492 5.060235 5.939688 5.631957 4.786884 37 H 5.200168 4.454743 5.523232 4.675398 4.017446 38 C 4.950646 5.211060 5.885647 5.993668 4.989079 39 H 4.908101 5.178765 5.476665 6.206681 4.860837 40 H 5.784693 5.874889 6.802664 6.325743 5.702934 26 27 28 29 30 26 H 0.000000 27 H 1.796530 0.000000 28 C 2.157130 2.128194 0.000000 29 H 2.526854 2.343135 1.127070 0.000000 30 H 3.085416 2.507072 1.123903 1.804941 0.000000 31 C 2.721065 3.427371 1.472075 2.123605 2.136338 32 C 2.616052 3.964911 2.512626 2.991747 3.410870 33 C 4.082140 4.551087 2.476847 3.069438 2.564321 34 C 3.891929 5.300372 3.774586 4.296949 4.513472 35 H 2.011868 3.640824 2.746146 3.056979 3.800620 36 C 4.999354 5.754988 3.751148 4.346914 3.915431 37 H 4.627158 4.693400 2.680187 3.186908 2.327388 38 C 4.913231 6.056179 4.258149 4.859340 4.707126 39 H 4.316660 5.914656 4.634977 5.108063 5.457184 40 H 6.010614 6.630017 4.606293 5.188220 4.571590 31 32 33 34 35 31 C 0.000000 32 C 1.404493 0.000000 33 C 1.401726 2.419264 0.000000 34 C 2.425316 1.394072 2.792419 0.000000 35 H 2.158082 1.075226 3.397965 2.136758 0.000000 36 C 2.422798 2.791165 1.392470 2.419375 3.866344 37 H 2.150969 3.395996 1.075723 3.868001 4.291753 38 C 2.803599 2.424516 2.422224 1.403988 3.393252 39 H 3.395646 2.140558 3.867761 1.075516 2.451451 40 H 3.396313 3.867568 2.143436 3.394433 4.942736 36 37 38 39 40 36 C 0.000000 37 H 2.139842 0.000000 38 C 1.401663 3.392871 0.000000 39 H 3.396516 4.943237 2.154672 0.000000 40 H 1.076489 2.462258 2.147963 4.286845 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): 0.7446404 0.4822299 0.3548777 Leave Link 202 at Tue Nov 10 14:48:06 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:06 2009, MaxMem= 104857600 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= 562.974212709 ECS= 6.600181294 EG= 0.703297035 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.277691038 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 657.7175425469 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 Tue Nov 10 14:48:06 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:06 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:48:06 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:07 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.508226967509700E-01 DIIS: error= 2.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.508226967509700E-01 IErMin= 1 ErrMin= 2.00D-02 ErrMax= 2.00D-02 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.74D-02 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-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=2.99D-03 MaxDP=4.44D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.178673230760751E-01 Delta-E= -0.068690019827 Rises=F Damp=F DIIS: error= 9.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.178673230760751E-01 IErMin= 2 ErrMin= 9.02D-03 ErrMax= 9.02D-03 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.02D-02 Coeff-Com: -0.659D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.600D+00 0.160D+01 RMSDP=2.17D-03 MaxDP=3.48D-02 DE=-6.87D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.348337987427385E-01 Delta-E= -0.016966475667 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.348337987427385E-01 IErMin= 3 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 7.30D-05 BMatP= 3.13D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.209D+00-0.652D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D+00-0.644D+00 0.144D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=6.26D-03 DE=-1.70D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.352870725521370E-01 Delta-E= -0.000453273809 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.352870725521370E-01 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 7.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.894D-01 0.286D+00-0.716D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.892D-01 0.285D+00-0.715D+00 0.152D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=6.75D-04 DE=-4.53D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.352975697187503E-01 Delta-E= -0.000010497167 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.352975697187503E-01 IErMin= 5 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.565D-01 0.150D+00-0.460D+00 0.135D+01 Coeff: 0.175D-01-0.565D-01 0.150D+00-0.460D+00 0.135D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.34D-04 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.352979959913000E-01 Delta-E= -0.000000426273 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.352979959913000E-01 IErMin= 6 ErrMin= 5.77D-06 ErrMax= 5.77D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.103D-01-0.285D-01 0.107D+00-0.490D+00 0.140D+01 Coeff: -0.317D-02 0.103D-01-0.285D-01 0.107D+00-0.490D+00 0.140D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.78D-05 DE=-4.26D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.352980258105617E-01 Delta-E= -0.000000029819 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.352980258105617E-01 IErMin= 7 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-03-0.281D-02 0.801D-02-0.346D-01 0.188D+00-0.729D+00 Coeff-Com: 0.157D+01 Coeff: 0.870D-03-0.281D-02 0.801D-02-0.346D-01 0.188D+00-0.729D+00 Coeff: 0.157D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.08D-05 DE=-2.98D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.352980316638423E-01 Delta-E= -0.000000005853 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.352980316638423E-01 IErMin= 8 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.902D-04 0.112D-03 0.182D-02-0.185D-01 0.144D+00 Coeff-Com: -0.897D+00 0.177D+01 Coeff: 0.268D-04-0.902D-04 0.112D-03 0.182D-02-0.185D-01 0.144D+00 Coeff: -0.897D+00 0.177D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.29D-05 DE=-5.85D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.352980335744633E-01 Delta-E= -0.000000001911 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.352980335744633E-01 IErMin= 9 ErrMin= 6.16D-07 ErrMax= 6.16D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-05 0.205D-04-0.429D-04 0.317D-04 0.904D-03 0.526D-02 Coeff-Com: 0.143D-01-0.431D+00 0.141D+01 Coeff: -0.756D-05 0.205D-04-0.429D-04 0.317D-04 0.904D-03 0.526D-02 Coeff: 0.143D-01-0.431D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=9.28D-06 DE=-1.91D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.352980338290081E-01 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.352980338290081E-01 IErMin=10 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-05-0.223D-04 0.597D-04-0.249D-03 0.105D-02-0.449D-02 Coeff-Com: 0.355D-01-0.546D-01-0.206D+00 0.123D+01 Coeff: 0.712D-05-0.223D-04 0.597D-04-0.249D-03 0.105D-02-0.449D-02 Coeff: 0.355D-01-0.546D-01-0.206D+00 0.123D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.82D-08 MaxDP=1.91D-06 DE=-2.55D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.352980338436737E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.352980338436737E-01 IErMin=11 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-06-0.220D-05 0.695D-05-0.108D-04-0.412D-04 0.362D-03 Coeff-Com: -0.541D-02 0.143D-01 0.123D-01-0.269D+00 0.125D+01 Coeff: 0.574D-06-0.220D-05 0.695D-05-0.108D-04-0.412D-04 0.362D-03 Coeff: -0.541D-02 0.143D-01 0.123D-01-0.269D+00 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.62D-07 DE=-1.47D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.352980338464022E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.76D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.352980338464022E-01 IErMin=12 ErrMin= 7.76D-09 ErrMax= 7.76D-09 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-06 0.116D-05-0.354D-05 0.105D-04-0.331D-04 0.382D-06 Coeff-Com: 0.175D-02-0.475D-02-0.206D-02 0.705D-01-0.443D+00 0.138D+01 Coeff: -0.325D-06 0.116D-05-0.354D-05 0.105D-04-0.331D-04 0.382D-06 Coeff: 0.175D-02-0.475D-02-0.206D-02 0.705D-01-0.443D+00 0.138D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=8.17D-08 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.80D-09 MaxDP=8.17D-08 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.352980338464E-01 A.U. after 13 cycles Convg = 0.4805D-08 -V/T = 0.9998 KE=-1.437774535042D+02 PE=-1.112250840513D+03 EE= 5.982754534366D+02 Leave Link 502 at Tue Nov 10 14:48:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:48:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:48:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:48:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.07797370D-01 2.59423840D-02-1.02877879D-01 Cartesian Forces: Max 0.019621540 RMS 0.005250764 Leave Link 716 at Tue Nov 10 14:48:07 2009, MaxMem= 104857600 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 Tue Nov 10 14:48:07 2009, MaxMem= 104857600 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 203.3152855092 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 Tue Nov 10 14:48:07 2009, MaxMem= 104857600 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 5.861D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:48:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:48:08 2009, MaxMem= 104857600 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= -231.080896718661 Leave Link 401 at Tue Nov 10 14:48:09 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:48:10 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.003299 CU -0.001513 UV -0.003066 TOTAL -230.765665 ITN= 1 MaxIt= 64 E= -230.7577866973 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7677873499 DE=-1.00D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7694371267 DE=-1.65D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7698557541 DE=-4.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7699539519 DE=-9.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7699773946 DE=-2.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7699857567 DE=-8.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7699884095 DE=-2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7699894187 DE=-1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7699898502 DE=-4.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7699900555 DE=-2.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7699901623 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7699902216 DE=-5.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7699902558 DE=-3.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7699902760 DE=-2.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7699902882 DE=-1.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7699902955 DE=-7.36D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7699903000 ( 1) 0.9375864 ( 3)-0.1561016 ( 31)-0.1482849 ( 17) 0.1388849 ( 13)-0.1163519 ( 36)-0.1125274 ( 64)-0.1119700 ( 60)-0.0421439 ( 29)-0.0413850 ( 101)-0.0394732 ( 67) 0.0340112 ( 69)-0.0339762 ( 42) 0.0338127 ( 40)-0.0329339 ( 11)-0.0327388 ( 14)-0.0323126 ( 78) 0.0316039 ( 105) 0.0267566 ( 142) 0.0260577 ( 135) 0.0145610 ( 171) 0.0143385 ( 57) 0.0137148 ( 53)-0.0134855 ( 160) 0.0125264 ( 50) 0.0112893 ( 51)-0.0110526 ( 91)-0.0109863 ( 84) 0.0107721 ( 145)-0.0105020 ( 116)-0.0101992 ( 163)-0.0099220 ( 98) 0.0094415 ( 133) 0.0088731 ( 110) 0.0076840 ( 131)-0.0076015 ( 146) 0.0071086 ( 122) 0.0070523 ( 55) 0.0070189 ( 46)-0.0068769 ( 126)-0.0063261 ( 93) 0.0062881 ( 82)-0.0058437 ( 121) 0.0058388 ( 175)-0.0049502 ( 128)-0.0041818 ( 119) 0.0038478 ( 158) 0.0017920 ( 162) 0.0017694 ( 70)-0.0014148 ( 71) 0.0013861 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195831D+01 2 -0.104101D-05 0.189796D+01 3 0.813399D-07 0.121356D-06 0.189306D+01 4 0.283056D-07 -0.329986D-05 0.114174D-06 0.108287D+00 5 -0.512049D-07 0.320124D-07 -0.127997D-05 0.121884D-06 0.103260D+00 6 0.274469D-07 0.151742D-06 -0.532215D-07 -0.863943D-07 -0.133555D-05 6 6 0.391130D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:48:57 2009, MaxMem= 104857600 cpu: 46.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:48:57 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433937 TIMES. Leave Link 702 at Tue Nov 10 14:49:01 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876351 KCalc= 0 KAssym= 606933 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:49:13 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.77471104D-02 2.12567368D-02-1.07443582D-01 Cartesian Forces: Max 0.014704788 RMS 0.002863300 Leave Link 716 at Tue Nov 10 14:49:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:13 2009, MaxMem= 104857600 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= 85.971091316 ECS= 2.334263179 EG= 0.203024154 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.508378649 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 119.7928004840 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 Tue Nov 10 14:49:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:49:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.594081702568730E-01 DIIS: error= 7.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.594081702568730E-01 IErMin= 1 ErrMin= 7.54D-03 ErrMax= 7.54D-03 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-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=3.89D-03 MaxDP=2.00D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.469330162885058E-01 Delta-E= -0.012475153968 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.469330162885058E-01 IErMin= 2 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: -0.760D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.733D+00 0.173D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=1.79D-02 DE=-1.25D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.431030181721042E-01 Delta-E= -0.003829998116 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.431030181721042E-01 IErMin= 3 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.268D+00-0.728D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.267D+00-0.725D+00 0.146D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.66D-04 MaxDP=2.89D-03 DE=-3.83D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.430101040972630E-01 Delta-E= -0.000092914075 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.430101040972630E-01 IErMin= 4 ErrMin= 7.73D-05 ErrMax= 7.73D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-01 0.260D+00-0.590D+00 0.142D+01 Coeff: -0.939D-01 0.260D+00-0.590D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=3.37D-04 DE=-9.29D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.430083151109955E-01 Delta-E= -0.000001788986 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.430083151109955E-01 IErMin= 5 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.639D-01 0.147D+00-0.471D+00 0.137D+01 Coeff: 0.232D-01-0.639D-01 0.147D+00-0.471D+00 0.137D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.07D-04 DE=-1.79D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.430082065136475E-01 Delta-E= -0.000000108597 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.430082065136475E-01 IErMin= 6 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.152D-01-0.356D-01 0.139D+00-0.622D+00 0.151D+01 Coeff: -0.551D-02 0.152D-01-0.356D-01 0.139D+00-0.622D+00 0.151D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=6.49D-05 DE=-1.09D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.430081840550116E-01 Delta-E= -0.000000022459 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.430081840550116E-01 IErMin= 7 ErrMin= 3.59D-06 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-03 0.111D-02-0.141D-02-0.194D-01 0.245D+00-0.127D+01 Coeff-Com: 0.205D+01 Coeff: -0.417D-03 0.111D-02-0.141D-02-0.194D-01 0.245D+00-0.127D+01 Coeff: 0.205D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=5.30D-05 DE=-2.25D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.430081760811021E-01 Delta-E= -0.000000007974 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.430081760811021E-01 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 4.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.208D-02 0.436D-02-0.598D-02-0.455D-01 0.456D+00 Coeff-Com: -0.107D+01 0.166D+01 Coeff: 0.760D-03-0.208D-02 0.436D-02-0.598D-02-0.455D-01 0.456D+00 Coeff: -0.107D+01 0.166D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.48D-05 DE=-7.97D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.430081754972349E-01 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.430081754972349E-01 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.443D-03-0.971D-03 0.188D-02 0.426D-02-0.827D-01 Coeff-Com: 0.233D+00-0.532D+00 0.138D+01 Coeff: -0.160D-03 0.443D-03-0.971D-03 0.188D-02 0.426D-02-0.827D-01 Coeff: 0.233D+00-0.532D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.84D-06 DE=-5.84D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.430081754827683E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.430081754827683E-01 IErMin=10 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.148D-03 0.336D-03-0.807D-03 0.128D-03 0.191D-01 Coeff-Com: -0.605D-01 0.155D+00-0.532D+00 0.142D+01 Coeff: 0.533D-04-0.148D-03 0.336D-03-0.807D-03 0.128D-03 0.191D-01 Coeff: -0.605D-01 0.155D+00-0.532D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=2.65D-07 DE=-1.45D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.430081754821146E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.430081754821146E-01 IErMin=11 ErrMin= 9.37D-09 ErrMax= 9.37D-09 EMaxC= 1.00D-01 BMatC= 7.98D-15 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.627D-04-0.144D-03 0.378D-03-0.359D-03-0.652D-02 Coeff-Com: 0.228D-01-0.621D-01 0.224D+00-0.748D+00 0.157D+01 Coeff: -0.226D-04 0.627D-04-0.144D-03 0.378D-03-0.359D-03-0.652D-02 Coeff: 0.228D-01-0.621D-01 0.224D+00-0.748D+00 0.157D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.15D-07 DE=-6.54D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.430081754820009E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.50D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.430081754820009E-01 IErMin=12 ErrMin= 2.50D-09 ErrMax= 2.50D-09 EMaxC= 1.00D-01 BMatC= 5.66D-16 BMatP= 7.98D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-05-0.149D-04 0.350D-04-0.101D-03 0.166D-03 0.131D-02 Coeff-Com: -0.540D-02 0.165D-01-0.643D-01 0.239D+00-0.708D+00 0.152D+01 Coeff: 0.535D-05-0.149D-04 0.350D-04-0.101D-03 0.166D-03 0.131D-02 Coeff: -0.540D-02 0.165D-01-0.643D-01 0.239D+00-0.708D+00 0.152D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=4.13D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.85D-09 MaxDP=4.13D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.430081754820E-01 A.U. after 13 cycles Convg = 0.4854D-08 -V/T = 1.0009 KE=-4.958978065131D+01 PE=-1.690868596292D+02 EE= 9.892684797208D+01 Leave Link 502 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.50000622D-02 2.23179001D-02-1.25963217D-01 Cartesian Forces: Max 0.029918637 RMS 0.007197566 Leave Link 716 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 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: 0.043008175482 ONIOM: gridpoint 2 method: high system: model energy: -230.769990300013 ONIOM: gridpoint 3 method: low system: real energy: -0.035298033846 ONIOM: extrapolated energy = -230.848296509342 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.00544418D-01 2.48812207D-02-8.43582436D-02 ONIOM: Dipole moment (Debye): X= 0.2556 Y= 0.0632 Z= -0.2144 Tot= 0.3395 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.00544418D-01 2.48812207D-02-8.43582436D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003276775 0.001430748 0.001207957 2 1 0.000441589 -0.001136106 -0.000030983 3 1 -0.000158355 0.000479077 0.000415690 4 6 -0.001186270 0.001594391 0.001578804 5 1 0.000239302 0.000028102 -0.000230719 6 1 -0.001001246 -0.000983199 -0.000765334 7 6 0.001634963 0.003054545 0.001243929 8 1 0.001021762 -0.000272021 0.001702268 9 1 0.000117060 0.000510081 -0.001100858 10 6 -0.002277787 0.000357320 -0.001819382 11 1 -0.003357521 -0.001385492 0.001011167 12 1 0.000444291 -0.000988318 0.000182840 13 6 -0.002245779 -0.000005808 -0.003090231 14 1 -0.000168220 -0.001344348 0.000335359 15 1 0.000325424 -0.001656728 -0.000810289 16 6 0.000824444 0.000716927 0.001299923 17 1 -0.000157304 0.000450161 -0.000316696 18 1 0.000143054 -0.000546047 -0.000050069 19 6 0.002556497 -0.001027577 -0.001790091 20 1 0.000242836 0.001494763 0.001938450 21 1 0.000475370 -0.000922350 -0.000734620 22 6 0.000721245 -0.000989926 0.001144222 23 1 0.001888719 -0.000969210 -0.000853082 24 1 -0.001732745 0.001193202 0.001644353 25 6 0.005021913 -0.000030387 0.000579175 26 1 -0.000303869 -0.000875518 -0.001535570 27 1 0.000331415 -0.000811586 -0.000148605 28 6 -0.001470578 0.000008965 0.002802164 29 1 -0.000022897 -0.000225807 0.000023987 30 1 -0.000399872 0.000847299 -0.000369637 31 6 -0.000574243 0.000517620 0.001113600 32 6 -0.001550985 0.000396562 0.000095606 33 6 -0.000676653 0.000265429 0.000053760 34 6 -0.000141637 0.001810731 -0.001936179 35 1 -0.000172340 -0.000355891 0.000171675 36 6 -0.000811842 0.000461203 0.000283199 37 1 -0.000014732 0.000254384 0.000088093 38 6 -0.001548809 -0.001321436 -0.003129157 39 1 0.000025839 -0.000148464 -0.000355710 40 1 0.000241185 0.000124711 0.000150992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021913 RMS 0.001270205 Leave Link 716 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006332379 RMS 0.001280001 Search for a local minimum. Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12800D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.81D-03 DEPred=-3.97D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 1.43D+00 DXNew= 3.1095D+00 4.3032D+00 Trust test= 9.62D-01 RLast= 1.43D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00150 0.00280 0.00324 0.00430 Eigenvalues --- 0.00668 0.00953 0.01207 0.01670 0.01700 Eigenvalues --- 0.01777 0.01892 0.01987 0.02048 0.02302 Eigenvalues --- 0.02344 0.02443 0.02635 0.02950 0.03324 Eigenvalues --- 0.03378 0.03549 0.03892 0.03925 0.04312 Eigenvalues --- 0.04527 0.04625 0.04650 0.04704 0.04800 Eigenvalues --- 0.04884 0.05086 0.05140 0.05186 0.05704 Eigenvalues --- 0.06360 0.06590 0.07319 0.08210 0.08264 Eigenvalues --- 0.08357 0.08544 0.08697 0.08902 0.09013 Eigenvalues --- 0.09161 0.09303 0.09360 0.09533 0.10494 Eigenvalues --- 0.11915 0.12308 0.12526 0.12806 0.12981 Eigenvalues --- 0.13296 0.13488 0.14086 0.15911 0.15935 Eigenvalues --- 0.15942 0.15971 0.16860 0.20781 0.21495 Eigenvalues --- 0.21585 0.22136 0.22726 0.22929 0.23153 Eigenvalues --- 0.24008 0.24562 0.24878 0.27007 0.27504 Eigenvalues --- 0.27972 0.28164 0.28238 0.29552 0.30506 Eigenvalues --- 0.31328 0.32568 0.34590 0.36636 0.37019 Eigenvalues --- 0.37129 0.37162 0.37206 0.37225 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37241 Eigenvalues --- 0.37272 0.37283 0.37318 0.37435 0.37973 Eigenvalues --- 0.39006 0.40213 0.41306 0.44274 0.45919 Eigenvalues --- 0.47005 0.49782 0.57226 0.686161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51889716D-03 EMin= 6.79807042D-04 Quartic linear search produced a step of 0.34669. Iteration 1 RMS(Cart)= 0.08769104 RMS(Int)= 0.00468004 Iteration 2 RMS(Cart)= 0.00626085 RMS(Int)= 0.00149105 Iteration 3 RMS(Cart)= 0.00002890 RMS(Int)= 0.00149094 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00149094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11893 0.00112 -0.00235 -0.00093 -0.00328 2.11565 R2 2.12141 0.00038 -0.00070 -0.00072 -0.00141 2.11999 R3 2.88995 -0.00222 0.00039 -0.00378 -0.00209 2.88786 R4 2.79084 -0.00298 0.00322 -0.00426 -0.00070 2.79014 R5 2.12301 -0.00009 0.00042 -0.00036 0.00006 2.12307 R6 2.11606 0.00150 -0.00063 0.00249 0.00186 2.11792 R7 2.87461 -0.00011 0.00052 0.00439 0.00600 2.88061 R8 2.11511 0.00166 -0.00211 0.00029 -0.00183 2.11328 R9 2.11816 0.00092 0.00013 0.00260 0.00273 2.12089 R10 2.87580 -0.00633 0.00041 -0.01234 -0.01159 2.86421 R11 2.11940 0.00112 -0.00061 0.00213 0.00152 2.12092 R12 2.12676 -0.00091 0.00024 -0.00327 -0.00303 2.12373 R13 2.86404 0.00231 0.00315 0.00273 0.00682 2.87087 R14 2.12993 -0.00137 -0.00157 -0.00957 -0.01114 2.11879 R15 2.11370 0.00177 -0.00139 0.00201 0.00062 2.11433 R16 2.86197 0.00505 -0.00316 0.00476 0.00092 2.86290 R17 2.12447 0.00017 -0.00023 -0.00158 -0.00181 2.12265 R18 2.12318 -0.00033 0.00025 -0.00274 -0.00250 2.12068 R19 2.85996 0.00281 -0.00018 0.00341 0.00305 2.86301 R20 2.11758 -0.00048 -0.00071 -0.00244 -0.00315 2.11443 R21 2.12477 0.00117 -0.00194 0.00016 -0.00178 2.12299 R22 2.86254 0.00224 0.00315 0.01573 0.01854 2.88108 R23 2.12495 0.00210 -0.00295 0.00024 -0.00271 2.12224 R24 2.12302 -0.00005 -0.00071 -0.00038 -0.00109 2.12193 R25 2.86489 0.00070 -0.00226 0.00323 -0.00045 2.86444 R26 2.11917 0.00066 -0.00240 -0.00099 -0.00339 2.11578 R27 2.13143 -0.00002 -0.00098 -0.00218 -0.00315 2.12827 R28 2.85598 0.00561 -0.00228 0.01372 0.01038 2.86636 R29 2.12985 0.00004 -0.00123 -0.00145 -0.00267 2.12718 R30 2.12387 0.00085 -0.00305 -0.00316 -0.00622 2.11765 R31 2.78182 0.00296 0.00102 0.00669 0.00742 2.78924 R32 2.65411 0.00018 0.00053 -0.00054 0.00008 2.65419 R33 2.64888 0.00169 -0.00184 0.00073 -0.00128 2.64760 R34 2.63442 -0.00007 -0.00126 -0.00318 -0.00430 2.63012 R35 2.03188 0.00018 -0.00056 -0.00011 -0.00067 2.03122 R36 2.63139 0.00155 0.00003 0.00099 0.00084 2.63223 R37 2.03282 0.00026 -0.00028 0.00006 -0.00023 2.03260 R38 2.65315 -0.00200 0.00097 -0.00147 -0.00046 2.65270 R39 2.03243 0.00023 -0.00040 -0.00009 -0.00049 2.03194 R40 2.64876 0.00130 -0.00113 -0.00047 -0.00159 2.64717 R41 2.03427 -0.00012 0.00014 -0.00025 -0.00011 2.03416 A1 1.86472 0.00050 -0.00082 0.00217 0.00146 1.86618 A2 1.90395 -0.00116 -0.00092 0.00068 -0.00124 1.90270 A3 1.92503 -0.00062 -0.00216 -0.00416 -0.00623 1.91880 A4 1.89565 0.00025 0.00060 -0.00108 0.00006 1.89571 A5 1.93224 -0.00103 0.00345 0.00207 0.00498 1.93722 A6 1.94034 0.00201 -0.00017 0.00040 0.00097 1.94131 A7 1.88520 0.00135 -0.00105 0.00265 0.00181 1.88701 A8 1.88342 0.00050 -0.00163 -0.00727 -0.00903 1.87439 A9 2.01550 -0.00326 0.00407 0.00247 0.00641 2.02190 A10 1.86318 -0.00043 0.00098 0.00554 0.00650 1.86968 A11 1.90889 0.00085 -0.00041 -0.00266 -0.00278 1.90611 A12 1.90174 0.00115 -0.00213 -0.00038 -0.00274 1.89900 A13 1.92442 0.00066 -0.00148 -0.00027 -0.00268 1.92174 A14 1.90605 0.00087 -0.00075 -0.00064 -0.00156 1.90449 A15 1.95497 -0.00192 0.00212 0.00204 0.00590 1.96087 A16 1.85702 0.00015 -0.00246 0.00317 0.00099 1.85802 A17 1.91811 0.00010 0.00347 0.00198 0.00510 1.92321 A18 1.90049 0.00025 -0.00113 -0.00635 -0.00818 1.89231 A19 1.92749 -0.00258 0.01005 0.00720 0.01706 1.94455 A20 1.88477 0.00046 -0.00037 0.00333 0.00309 1.88786 A21 2.01121 -0.00057 0.00254 -0.01102 -0.00840 2.00281 A22 1.86003 -0.00005 -0.00249 -0.00168 -0.00429 1.85575 A23 1.87715 0.00313 -0.01029 -0.00105 -0.01164 1.86552 A24 1.89739 -0.00035 0.00019 0.00377 0.00425 1.90164 A25 1.87913 -0.00217 -0.00116 -0.00099 -0.00096 1.87817 A26 1.92220 -0.00002 -0.00161 -0.00889 -0.00905 1.91315 A27 1.99245 0.00337 -0.00029 0.00665 0.00186 1.99432 A28 1.86206 0.00060 0.00196 0.00506 0.00636 1.86843 A29 1.87904 -0.00048 0.00137 0.00527 0.00806 1.88710 A30 1.92335 -0.00150 -0.00003 -0.00656 -0.00537 1.91797 A31 1.89019 -0.00019 -0.00131 -0.00507 -0.00498 1.88522 A32 1.92702 -0.00124 0.00274 0.00849 0.00999 1.93702 A33 1.97319 0.00218 0.00375 -0.00505 -0.00154 1.97165 A34 1.86446 0.00039 0.00045 0.00517 0.00555 1.87001 A35 1.89374 -0.00148 -0.00338 -0.00083 -0.00424 1.88950 A36 1.91164 0.00024 -0.00250 -0.00231 -0.00467 1.90697 A37 1.93359 -0.00055 0.01243 0.00105 0.01283 1.94642 A38 1.88263 -0.00169 0.00116 0.00012 0.00170 1.88433 A39 1.96319 0.00411 -0.01543 0.00155 -0.01356 1.94963 A40 1.85159 0.00117 -0.00227 0.00019 -0.00215 1.84944 A41 1.94799 -0.00311 -0.00058 -0.00801 -0.00980 1.93820 A42 1.87929 -0.00006 0.00532 0.00547 0.01208 1.89137 A43 1.87218 0.00039 0.00582 0.00232 0.01104 1.88321 A44 1.90509 0.00117 0.00497 -0.00021 0.00805 1.91314 A45 2.07218 -0.00206 -0.01618 0.00018 -0.02680 2.04538 A46 1.84537 0.00014 -0.00028 0.00717 0.00527 1.85063 A47 1.84233 0.00035 -0.00152 -0.00069 0.00135 1.84368 A48 1.91247 0.00019 0.00844 -0.00743 0.00415 1.91662 A49 1.91060 -0.00167 0.00665 -0.01500 -0.00620 1.90439 A50 1.85876 0.00037 0.00120 -0.00113 0.00406 1.86282 A51 2.06636 0.00025 -0.01941 0.00684 -0.02221 2.04415 A52 1.85025 0.00013 -0.00043 -0.00269 -0.00473 1.84553 A53 1.90490 0.00091 0.00682 0.00617 0.01583 1.92073 A54 1.86021 0.00005 0.00677 0.00530 0.01480 1.87501 A55 1.88801 -0.00062 0.00508 0.00498 0.01265 1.90066 A56 1.89622 -0.00079 0.00448 -0.00266 0.00277 1.89899 A57 1.99361 0.00294 -0.01426 0.01196 -0.00868 1.98494 A58 1.86077 0.00048 0.00084 -0.00239 -0.00246 1.85830 A59 1.89989 -0.00057 0.00079 -0.00446 -0.00056 1.89932 A60 1.92052 -0.00158 0.00413 -0.00812 -0.00317 1.91736 A61 2.12430 0.00078 -0.00054 0.00284 0.00276 2.12707 A62 2.07754 0.00084 0.00005 -0.00070 -0.00172 2.07582 A63 2.07883 -0.00163 0.00091 -0.00089 0.00026 2.07909 A64 2.09680 0.00089 0.00029 0.00080 0.00088 2.09769 A65 2.10147 -0.00015 0.00200 0.00252 0.00452 2.10599 A66 2.08182 -0.00073 -0.00153 -0.00248 -0.00411 2.07771 A67 2.09862 0.00034 -0.00088 0.00077 -0.00028 2.09834 A68 2.09316 -0.00013 0.00059 0.00068 0.00135 2.09452 A69 2.08857 -0.00020 0.00029 -0.00137 -0.00108 2.08749 A70 2.09628 0.00120 -0.00099 0.00098 -0.00017 2.09611 A71 2.08766 -0.00044 0.00114 0.00148 0.00260 2.09026 A72 2.09619 -0.00073 -0.00001 -0.00131 -0.00132 2.09487 A73 2.09788 0.00000 0.00058 -0.00118 -0.00063 2.09725 A74 2.09345 -0.00025 0.00101 0.00271 0.00364 2.09708 A75 2.08729 0.00029 -0.00126 -0.00040 -0.00170 2.08558 A76 2.10657 -0.00260 0.00236 -0.00170 0.00032 2.10689 A77 2.08484 0.00345 -0.00275 0.00177 -0.00079 2.08405 A78 2.07968 -0.00076 0.00027 0.00158 0.00193 2.08160 D1 2.74276 0.00045 -0.01349 -0.00681 -0.02025 2.72251 D2 0.73450 0.00000 -0.01326 -0.01092 -0.02414 0.71036 D3 -1.39761 0.00034 -0.01203 -0.00652 -0.01801 -1.41562 D4 0.71633 0.00035 -0.01235 -0.00917 -0.02135 0.69498 D5 -1.29193 -0.00009 -0.01212 -0.01328 -0.02524 -1.31717 D6 2.85915 0.00024 -0.01089 -0.00889 -0.01911 2.84004 D7 -1.41378 0.00019 -0.01694 -0.01130 -0.02824 -1.44203 D8 2.86114 -0.00025 -0.01670 -0.01541 -0.03213 2.82901 D9 0.72903 0.00008 -0.01547 -0.01101 -0.02600 0.70303 D10 0.12329 0.00043 -0.01657 0.00968 -0.00618 0.11711 D11 3.09693 0.00101 -0.01736 0.02121 0.00436 3.10130 D12 2.18342 0.00002 -0.01677 0.01106 -0.00519 2.17823 D13 -1.12612 0.00060 -0.01757 0.02259 0.00535 -1.12077 D14 -1.99104 0.00098 -0.01382 0.01137 -0.00107 -1.99211 D15 0.98260 0.00156 -0.01462 0.02290 0.00947 0.99208 D16 0.20270 -0.00087 -0.00927 -0.01196 -0.02154 0.18116 D17 2.23725 0.00020 -0.01356 -0.00865 -0.02278 2.21447 D18 -1.93922 -0.00014 -0.01412 -0.01574 -0.03032 -1.96954 D19 2.33289 -0.00076 -0.00808 -0.00879 -0.01676 2.31613 D20 -1.91574 0.00031 -0.01238 -0.00548 -0.01800 -1.93374 D21 0.19097 -0.00002 -0.01294 -0.01257 -0.02554 0.16543 D22 -1.91959 -0.00015 -0.00835 -0.00386 -0.01207 -1.93166 D23 0.11496 0.00092 -0.01264 -0.00055 -0.01331 0.10166 D24 2.22168 0.00059 -0.01320 -0.00764 -0.02085 2.20083 D25 0.89651 -0.00113 -0.01427 -0.00833 -0.02282 0.87369 D26 -1.13102 0.00007 -0.01649 -0.01215 -0.02892 -1.15994 D27 3.02757 0.00056 -0.01816 -0.01214 -0.03108 2.99649 D28 -1.24898 -0.00072 -0.01627 -0.01081 -0.02720 -1.27619 D29 3.00667 0.00048 -0.01849 -0.01464 -0.03330 2.97337 D30 0.88208 0.00097 -0.02016 -0.01462 -0.03546 0.84662 D31 3.00645 -0.00111 -0.01462 -0.01211 -0.02655 2.97990 D32 0.97892 0.00010 -0.01684 -0.01594 -0.03265 0.94627 D33 -1.14568 0.00059 -0.01851 -0.01592 -0.03481 -1.18048 D34 2.54403 0.00044 0.03390 -0.04403 -0.00943 2.53460 D35 0.52012 0.00096 0.03308 -0.04476 -0.01165 0.50847 D36 -1.65417 0.00042 0.03463 -0.03396 0.00123 -1.65294 D37 -1.58128 -0.00089 0.04086 -0.04309 -0.00198 -1.58326 D38 2.67800 -0.00038 0.04004 -0.04382 -0.00420 2.67380 D39 0.50371 -0.00092 0.04159 -0.03302 0.00868 0.51239 D40 0.42626 0.00050 0.03251 -0.04369 -0.01090 0.41535 D41 -1.59765 0.00102 0.03169 -0.04442 -0.01312 -1.61077 D42 2.51124 0.00048 0.03324 -0.03362 -0.00024 2.51100 D43 -2.61084 0.00177 0.03471 0.04678 0.08170 -2.52914 D44 -0.57511 0.00143 0.03602 0.05477 0.09106 -0.48405 D45 1.57328 0.00239 0.03747 0.05449 0.09136 1.66464 D46 -0.52581 0.00079 0.03401 0.05331 0.08730 -0.43850 D47 1.50993 0.00046 0.03532 0.06130 0.09666 1.60659 D48 -2.62487 0.00142 0.03677 0.06102 0.09696 -2.52791 D49 1.49866 0.00044 0.03710 0.05882 0.09656 1.59522 D50 -2.74879 0.00010 0.03841 0.06681 0.10592 -2.64288 D51 -0.60040 0.00106 0.03986 0.06653 0.10622 -0.49419 D52 -1.20288 0.00012 -0.02175 0.00887 -0.01147 -1.21435 D53 0.81661 0.00026 -0.01727 0.00973 -0.00603 0.81058 D54 2.88653 0.00153 -0.01920 0.01748 0.00190 2.88843 D55 2.98327 0.00000 -0.02018 0.01903 -0.00137 2.98189 D56 -1.28043 0.00014 -0.01571 0.01989 0.00406 -1.27637 D57 0.78949 0.00141 -0.01763 0.02764 0.01199 0.80148 D58 0.95401 0.00023 -0.01740 0.01459 -0.00309 0.95093 D59 2.97350 0.00037 -0.01293 0.01545 0.00235 2.97585 D60 -1.23977 0.00164 -0.01485 0.02320 0.01028 -1.22949 D61 -2.49357 0.00039 0.04697 0.08446 0.12950 -2.36407 D62 -0.50192 0.00134 0.05195 0.09395 0.14567 -0.35625 D63 1.70596 0.00098 0.05517 0.08338 0.13675 1.84271 D64 1.60368 0.00037 0.04288 0.08816 0.13046 1.73414 D65 -2.68786 0.00132 0.04786 0.09765 0.14663 -2.54123 D66 -0.47998 0.00097 0.05108 0.08708 0.13770 -0.34227 D67 -0.42170 0.00070 0.04277 0.08906 0.13130 -0.29040 D68 1.56995 0.00165 0.04774 0.09855 0.14747 1.71742 D69 -2.50535 0.00129 0.05097 0.08798 0.13854 -2.36681 D70 1.39270 -0.00049 -0.12675 -0.06481 -0.19187 1.20083 D71 -2.89741 -0.00096 -0.12350 -0.07579 -0.19828 -3.09569 D72 -0.80479 -0.00044 -0.12655 -0.06528 -0.19026 -0.99505 D73 -0.70629 0.00004 -0.12242 -0.06741 -0.19029 -0.89658 D74 1.28678 -0.00043 -0.11917 -0.07840 -0.19670 1.09009 D75 -2.90378 0.00009 -0.12222 -0.06789 -0.18868 -3.09246 D76 -2.68612 -0.00039 -0.12516 -0.07195 -0.19900 -2.88512 D77 -0.69304 -0.00085 -0.12191 -0.08293 -0.20541 -0.89845 D78 1.39958 -0.00034 -0.12496 -0.07243 -0.19739 1.20219 D79 -2.90076 -0.00057 0.07225 -0.01389 0.05644 -2.84432 D80 -0.88726 -0.00074 0.07810 -0.01547 0.06178 -0.82549 D81 1.26394 -0.00133 0.07695 -0.01969 0.05374 1.31767 D82 1.18219 0.00073 0.07248 -0.00414 0.06892 1.25111 D83 -3.08750 0.00056 0.07832 -0.00572 0.07426 -3.01324 D84 -0.93630 -0.00003 0.07717 -0.00994 0.06622 -0.87008 D85 -0.80888 0.00011 0.06650 -0.00671 0.05876 -0.75012 D86 1.20461 -0.00005 0.07235 -0.00828 0.06410 1.26871 D87 -2.92737 -0.00065 0.07120 -0.01250 0.05606 -2.87131 D88 0.63673 0.00046 0.02385 0.07047 0.09573 0.73246 D89 -2.42811 0.00073 0.01803 0.05138 0.07230 -2.35581 D90 -1.47519 -0.00030 0.02641 0.05933 0.08572 -1.38948 D91 1.74316 -0.00003 0.02059 0.04024 0.06229 1.80545 D92 2.77473 0.00034 0.02267 0.06936 0.09078 2.86551 D93 -0.29011 0.00061 0.01685 0.05027 0.06735 -0.22276 D94 -2.91358 0.00012 -0.00881 -0.02025 -0.02709 -2.94067 D95 0.14293 0.00022 0.00013 -0.00869 -0.00712 0.13581 D96 0.15120 -0.00005 -0.00303 -0.00114 -0.00371 0.14749 D97 -3.07548 0.00005 0.00591 0.01042 0.01627 -3.05921 D98 2.93241 -0.00007 0.00612 0.01954 0.02325 2.95566 D99 -0.12815 -0.00009 0.00619 0.01847 0.02341 -0.10474 D100 -0.13446 0.00009 0.00054 0.00079 0.00037 -0.13409 D101 3.08817 0.00008 0.00060 -0.00028 0.00053 3.08870 D102 -0.01587 -0.00021 0.00394 -0.00692 -0.00251 -0.01838 D103 3.04189 0.00024 0.00595 0.00880 0.01435 3.05624 D104 -3.07333 -0.00034 -0.00512 -0.01860 -0.02258 -3.09591 D105 -0.01557 0.00011 -0.00311 -0.00288 -0.00572 -0.02129 D106 -0.01787 0.00027 0.00115 0.00775 0.00940 -0.00847 D107 -3.05640 -0.00022 -0.00231 -0.00485 -0.00639 -3.06280 D108 3.04290 0.00030 0.00110 0.00892 0.00935 3.05226 D109 0.00437 -0.00020 -0.00236 -0.00369 -0.00644 -0.00207 D110 2.83776 0.00136 -0.00322 0.02648 0.02219 2.85995 D111 -0.13638 0.00039 -0.00214 0.01496 0.01193 -0.12445 D112 -0.21959 0.00090 -0.00530 0.01054 0.00510 -0.21449 D113 3.08946 -0.00008 -0.00422 -0.00097 -0.00517 3.08429 D114 -2.82284 -0.00087 0.00026 -0.02657 -0.02566 -2.84851 D115 0.15341 -0.00049 -0.00032 -0.01554 -0.01543 0.13798 D116 0.21606 -0.00041 0.00386 -0.01382 -0.00966 0.20640 D117 -3.09088 -0.00003 0.00328 -0.00279 0.00057 -3.09030 Item Value Threshold Converged? Maximum Force 0.006332 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.538712 0.001800 NO RMS Displacement 0.087592 0.001200 NO Predicted change in Energy=-2.343824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:49:14 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.388883 1.319914 1.710059 2 1 0 -0.404942 0.222061 1.491291 3 1 0 -1.417622 1.598160 2.060525 4 6 0 -0.091081 2.080706 0.418599 5 1 0 -0.499289 3.122032 0.524504 6 1 0 -0.666727 1.582662 -0.404001 7 6 0 1.376974 2.156039 0.015122 8 1 0 1.986545 1.468101 0.652115 9 1 0 1.487067 1.792535 -1.040986 10 6 0 1.925160 3.566807 0.095676 11 1 0 1.690288 4.041832 1.085037 12 1 0 1.407669 4.188859 -0.684222 13 6 0 3.427415 3.677713 -0.101535 14 1 0 3.628552 4.639394 -0.641755 15 1 0 3.781437 2.848777 -0.764382 16 6 0 4.225577 3.684683 1.186118 17 1 0 5.106866 4.366659 1.044869 18 1 0 3.618094 4.100315 2.033222 19 6 0 4.743203 2.313039 1.568225 20 1 0 3.911722 1.633357 1.882279 21 1 0 5.195063 1.845608 0.652014 22 6 0 5.818945 2.396263 2.645380 23 1 0 6.655897 1.707610 2.351297 24 1 0 6.258241 3.429531 2.660353 25 6 0 5.425771 1.984686 4.050252 26 1 0 5.245091 0.879945 4.071596 27 1 0 6.326427 2.159650 4.703405 28 6 0 4.256754 2.715130 4.683153 29 1 0 4.277087 2.541336 5.795125 30 1 0 4.394188 3.816848 4.531159 31 6 0 2.941511 2.297050 4.159766 32 6 0 2.634116 0.947985 3.918400 33 6 0 1.997113 3.280053 3.836109 34 6 0 1.486958 0.607941 3.207415 35 1 0 3.307663 0.168776 4.225842 36 6 0 0.840792 2.938858 3.138454 37 1 0 2.197539 4.312898 4.059679 38 6 0 0.620373 1.611905 2.747424 39 1 0 1.298764 -0.420981 2.958269 40 1 0 0.151430 3.704647 2.826933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119553 0.000000 3 H 1.121852 1.800888 0.000000 4 C 1.528188 2.168810 2.165290 0.000000 5 H 2.159944 3.058335 2.350507 1.123481 0.000000 6 H 2.148368 2.347743 2.576427 1.120753 1.805497 7 C 2.586535 3.015720 3.507801 1.524354 2.170939 8 H 2.604585 2.824189 3.686311 2.178611 2.988501 9 H 3.363154 3.529662 4.253748 2.168867 2.857259 10 C 3.606876 4.308648 4.348609 2.525472 2.501934 11 H 3.481729 4.375577 4.072126 2.731927 2.440179 12 H 4.146207 4.873798 4.714619 2.811900 2.497124 13 C 4.837894 5.400517 5.698546 3.898818 4.014935 14 H 5.717496 6.350731 6.481920 4.637554 4.549903 15 H 5.084472 5.432630 6.047674 4.121380 4.478896 16 C 5.211515 5.790042 6.079791 4.668551 4.804026 17 H 6.318891 6.910645 7.159964 5.712832 5.766181 18 H 4.887834 5.614211 5.623163 4.521483 4.492895 19 C 5.229218 5.557113 6.221670 4.974527 5.406250 20 H 4.315450 4.558313 5.332441 4.285431 4.849405 21 H 5.707562 5.890700 6.765555 5.296515 5.837051 22 C 6.369496 6.692970 7.303898 6.323491 6.704098 23 H 7.084519 7.266492 8.079495 7.028245 7.518939 24 H 7.038310 7.486827 7.914076 6.867218 7.093703 25 C 6.303065 6.606992 7.137258 6.605587 6.987903 26 H 6.124711 6.246091 6.996570 6.577305 7.113840 27 H 7.400044 7.706053 8.201852 7.716878 8.061004 28 C 5.689276 6.175337 6.350145 6.123119 6.330867 29 H 6.320673 6.769299 6.875066 6.942629 7.136555 30 H 6.088600 6.722718 6.693560 6.328110 6.362560 31 C 4.248221 4.756584 4.888487 4.820763 5.072951 32 C 3.762130 3.956475 4.504554 4.578030 5.105216 33 C 3.749028 4.540854 4.200224 4.180713 4.150147 34 C 2.503549 2.583267 3.276046 3.526576 4.178976 35 H 4.617221 4.611295 5.390738 5.449957 6.075731 36 C 2.484631 3.412622 2.838986 3.000404 2.943146 37 H 4.600896 5.486755 4.943259 4.845403 4.603097 38 C 1.476476 2.135604 2.150685 2.479791 2.911271 39 H 2.727068 2.338406 3.501662 3.826230 4.659308 40 H 2.688177 3.771193 2.736164 2.914801 2.462530 6 7 8 9 10 6 H 0.000000 7 C 2.163594 0.000000 8 H 2.858033 1.118300 0.000000 9 H 2.255797 1.122328 1.794805 0.000000 10 C 3.302179 1.515673 2.172086 2.152201 0.000000 11 H 3.717562 2.190684 2.626647 3.101710 1.122340 12 H 3.342740 2.149973 3.086004 2.424037 1.123827 13 C 4.608982 2.556053 2.743443 2.863811 1.519197 14 H 5.277268 3.415867 3.798340 3.584683 2.143779 15 H 4.638866 2.620869 2.671024 2.540923 2.168186 16 C 5.557122 3.438390 3.195569 4.004953 2.548504 17 H 6.571471 4.456379 4.276949 4.907122 3.415257 18 H 5.535189 3.588252 3.390864 4.395211 2.627687 19 C 5.804349 3.710563 3.025284 4.204917 3.417850 20 H 5.117796 3.191304 2.290616 3.801285 3.297970 21 H 5.961953 3.883272 3.230650 4.076555 3.736884 22 C 7.212809 5.167888 4.418357 5.720048 4.799242 23 H 7.824838 5.790149 4.974679 6.183170 5.560963 24 H 7.794637 5.696121 5.111518 6.256498 5.037063 25 C 7.557812 5.718776 4.862353 6.439799 5.513262 26 H 7.448111 5.748541 4.759927 6.410465 5.835161 27 H 8.678865 6.817411 5.977103 7.520120 6.525519 28 C 7.169538 5.513277 4.791471 6.425582 5.215997 29 H 7.986833 6.478235 5.731402 7.421409 6.250349 30 H 7.413518 5.679476 5.134232 6.602877 5.082531 31 C 5.861544 4.432351 3.728637 5.423814 4.377451 32 C 5.475539 4.274970 3.370235 5.159892 4.687650 33 C 5.287316 4.030871 3.663482 5.124345 3.752099 34 C 4.316337 3.549568 2.742084 4.410462 4.316229 35 H 6.263409 5.040529 4.025559 5.804363 5.524147 36 C 4.081773 3.264276 3.107693 4.381717 3.290695 37 H 5.965119 4.656587 4.443971 5.733566 4.042791 38 C 3.404256 2.886866 2.505479 3.890480 3.543428 39 H 4.379795 3.912705 3.059415 4.574839 4.948663 40 H 3.951093 3.436048 3.619339 4.516735 3.259583 11 12 13 14 15 11 H 0.000000 12 H 1.797712 0.000000 13 C 2.134982 2.163369 0.000000 14 H 2.663786 2.266518 1.121215 0.000000 15 H 3.035891 2.727089 1.118853 1.801311 0.000000 16 C 2.562316 3.419498 1.514979 2.146865 2.168052 17 H 3.432220 4.087227 2.146962 2.259313 2.708158 18 H 2.149165 3.504044 2.184523 2.728776 3.069140 19 C 3.541537 4.440496 2.526210 3.396820 2.579354 20 H 3.372109 4.403158 2.889544 3.935377 2.915311 21 H 4.158649 4.649807 2.655001 3.454423 2.238497 22 C 4.710454 5.810250 3.860968 4.542545 3.997835 23 H 5.631099 6.550944 4.507859 5.168997 4.390016 24 H 4.870599 5.940607 3.962726 4.391235 4.266221 25 C 5.194053 6.589292 4.908881 5.682640 5.160542 26 H 5.617267 6.949282 5.342891 6.241981 5.422663 27 H 6.174867 7.572212 5.813453 6.480617 6.070302 28 C 4.614469 6.252830 4.950516 5.696672 5.469865 29 H 5.579242 7.275289 6.064973 6.801166 6.585387 30 H 4.386052 6.021452 4.734539 5.293563 5.418061 31 C 3.750171 5.421793 4.505666 5.386391 5.025646 32 C 4.300075 5.761212 4.923476 5.950665 5.182451 33 C 2.871036 4.648308 4.208199 4.955872 4.953214 34 C 4.041960 5.289055 4.913047 5.971193 5.105013 35 H 5.242244 6.624181 5.572537 6.616864 5.684119 36 C 2.480870 4.061614 4.211182 4.995338 4.887498 37 H 3.029732 4.810809 4.385403 4.925228 5.284311 38 C 3.132538 4.363110 4.501513 5.449896 4.884154 39 H 4.855820 5.876243 5.540113 6.632909 5.541942 40 H 2.348612 3.760427 4.394170 4.999592 5.177548 16 17 18 19 20 16 C 0.000000 17 H 1.123260 0.000000 18 H 1.122217 1.806716 0.000000 19 C 1.515042 2.150235 2.162510 0.000000 20 H 2.188855 3.098478 2.488952 1.118909 0.000000 21 H 2.146478 2.553001 3.078680 1.123438 1.790409 22 C 2.515610 2.636504 2.849961 1.524601 2.191312 23 H 3.342591 3.343171 3.880007 2.153635 2.784957 24 H 2.523925 2.194006 2.795286 2.175923 3.055780 25 C 3.540300 3.848093 3.436858 2.595028 2.667561 26 H 4.151139 4.619238 4.144016 2.927886 2.671818 27 H 4.371568 4.443321 4.269792 3.515605 3.750538 28 C 3.629085 4.085015 3.057574 3.178220 3.022279 29 H 4.748984 5.156090 4.125118 4.258646 4.033395 30 H 3.351895 3.600613 2.631038 3.340992 3.466550 31 C 3.523767 4.321415 2.869097 3.156332 2.562956 32 C 4.181821 5.104802 3.802537 3.440194 2.499560 33 C 3.486005 4.317672 2.559455 3.690450 3.192928 34 C 4.588248 5.648743 4.256424 4.024603 2.947362 35 H 4.737520 5.565783 4.512311 3.704263 2.828811 36 C 3.978020 4.961965 3.206856 4.252773 3.565518 37 H 3.572806 4.190006 2.483887 4.084995 3.854793 38 C 4.442025 5.533171 3.960884 4.345092 3.403221 39 H 5.344458 6.409699 5.164990 4.612076 3.493653 40 H 4.392191 5.307575 3.578308 4.960372 4.395726 21 22 23 24 25 21 H 0.000000 22 C 2.160083 0.000000 23 H 2.245137 1.123039 0.000000 24 H 2.769943 1.122875 1.794062 0.000000 25 C 3.408899 1.515799 2.115757 2.170807 0.000000 26 H 3.553667 2.159311 2.373780 3.085202 1.119622 27 H 4.218101 2.132836 2.417706 2.406514 1.126233 28 C 4.229252 2.587399 3.494071 2.933946 1.516810 29 H 5.270513 3.509881 4.267761 3.813222 2.161924 30 H 4.424359 2.757563 3.783650 2.669199 2.156908 31 C 4.193640 3.253126 4.173087 3.812014 2.506215 32 C 4.246581 3.723066 4.382643 4.568921 2.980851 33 C 4.735291 4.099429 5.136294 4.422890 3.671448 34 C 4.670325 4.720179 5.353517 5.570080 4.256766 35 H 4.375647 3.710269 4.134320 4.667890 2.795487 36 C 5.131984 5.031852 5.995918 5.460595 4.771148 37 H 5.165738 4.334548 5.439030 4.384946 3.980219 38 C 5.037176 5.258401 6.049266 5.924264 4.992813 39 H 5.063337 5.335429 5.796394 6.285826 4.900189 40 H 5.798666 5.819412 6.820739 6.115274 5.680973 26 27 28 29 30 26 H 0.000000 27 H 1.790563 0.000000 28 C 2.172260 2.143015 0.000000 29 H 2.582209 2.353153 1.125655 0.000000 30 H 3.092027 2.551376 1.120613 1.799515 0.000000 31 C 2.706000 3.431045 1.476004 2.125520 2.134945 32 C 2.616350 3.964533 2.518055 2.959766 3.421068 33 C 4.045409 4.555267 2.478427 3.095436 2.552883 34 C 3.865793 5.297758 3.780188 4.268381 4.527844 35 H 2.069584 3.647545 2.755690 3.005241 3.818663 36 C 4.950527 5.757466 3.755655 4.361656 3.916263 37 H 4.590520 4.700911 2.679916 3.236468 2.300787 38 C 4.865923 6.056809 4.264671 4.850142 4.720717 39 H 4.301790 5.914604 4.643288 5.068873 5.478579 40 H 5.955964 6.636169 4.612850 5.213876 4.573617 31 32 33 34 35 31 C 0.000000 32 C 1.404537 0.000000 33 C 1.401049 2.418902 0.000000 34 C 2.424002 1.391798 2.792078 0.000000 35 H 2.160551 1.074873 3.398453 2.131907 0.000000 36 C 2.422399 2.790681 1.392916 2.419806 3.865387 37 H 2.151083 3.396056 1.075603 3.867556 4.293452 38 C 2.802110 2.422217 2.421439 1.403747 3.389671 39 H 3.395571 2.139879 3.867292 1.075254 2.447494 40 H 3.397400 3.867068 2.145987 3.393817 4.941775 36 37 38 39 40 36 C 0.000000 37 H 2.139487 0.000000 38 C 1.400819 3.391877 0.000000 39 H 3.395692 4.942723 2.153438 0.000000 40 H 1.076429 2.464994 2.146113 4.284208 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): 0.7375551 0.4801877 0.3488620 Leave Link 202 at Tue Nov 10 14:49:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:15 2009, MaxMem= 104857600 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= 561.276588015 ECS= 6.598057881 EG= 0.704070434 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.578716330 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 656.0185678386 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 Tue Nov 10 14:49:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:49:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:15 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.951173086605195E-03 DIIS: error= 1.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.951173086605195E-03 IErMin= 1 ErrMin= 1.54D-02 ErrMax= 1.54D-02 EMaxC= 1.00D-01 BMatC= 8.09D-03 BMatP= 8.09D-03 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-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=1.94D-03 MaxDP=3.33D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.309032937119582E-01 Delta-E= -0.029952120625 Rises=F Damp=F DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.309032937119582E-01 IErMin= 2 ErrMin= 6.88D-03 ErrMax= 6.88D-03 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 Coeff-Com: -0.610D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=2.51D-02 DE=-3.00D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.376183550996529E-01 Delta-E= -0.006715061388 Rises=F Damp=F DIIS: error= 9.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.376183550996529E-01 IErMin= 3 ErrMin= 9.76D-04 ErrMax= 9.76D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.76D-03 Coeff-Com: 0.191D+00-0.609D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.603D+00 0.141D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=4.36D-03 DE=-6.72D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.377709154599870E-01 Delta-E= -0.000152560360 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.377709154599870E-01 IErMin= 4 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-01 0.257D+00-0.666D+00 0.149D+01 Coeff: -0.789D-01 0.257D+00-0.666D+00 0.149D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=4.05D-04 DE=-1.53D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.377741534417737E-01 Delta-E= -0.000003237982 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.377741534417737E-01 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 5.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.701D-01 0.187D+00-0.546D+00 0.141D+01 Coeff: 0.214D-01-0.701D-01 0.187D+00-0.546D+00 0.141D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=7.23D-05 DE=-3.24D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.377743030041984E-01 Delta-E= -0.000000149562 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.377743030041984E-01 IErMin= 6 ErrMin= 3.94D-06 ErrMax= 3.94D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.165D-01-0.444D-01 0.147D+00-0.541D+00 0.143D+01 Coeff: -0.506D-02 0.165D-01-0.444D-01 0.147D+00-0.541D+00 0.143D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.64D-05 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.377743152727135E-01 Delta-E= -0.000000012269 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.377743152727135E-01 IErMin= 7 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.433D-02 0.118D-01-0.439D-01 0.204D+00-0.810D+00 Coeff-Com: 0.164D+01 Coeff: 0.133D-02-0.433D-02 0.118D-01-0.439D-01 0.204D+00-0.810D+00 Coeff: 0.164D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.38D-05 DE=-1.23D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.377743182591530E-01 Delta-E= -0.000000002986 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.377743182591530E-01 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.542D-03 0.149D-02-0.406D-02 0.641D-02 0.723D-01 Coeff-Com: -0.727D+00 0.165D+01 Coeff: 0.163D-03-0.542D-03 0.149D-02-0.406D-02 0.641D-02 0.723D-01 Coeff: -0.727D+00 0.165D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=1.52D-05 DE=-2.99D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.377743190822457E-01 Delta-E= -0.000000000823 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.377743190822457E-01 IErMin= 9 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.125D-03-0.301D-03 0.647D-03-0.466D-03 0.149D-01 Coeff-Com: 0.349D-02-0.418D+00 0.140D+01 Coeff: -0.401D-04 0.125D-03-0.301D-03 0.647D-03-0.466D-03 0.149D-01 Coeff: 0.349D-02-0.418D+00 0.140D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=5.72D-06 DE=-8.23D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.377743191843365E-01 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.377743191843365E-01 IErMin=10 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.359D-04-0.108D-03 0.459D-03-0.214D-02 0.455D-02 Coeff-Com: 0.188D-01-0.487D-01-0.200D+00 0.123D+01 Coeff: -0.106D-04 0.359D-04-0.108D-03 0.459D-03-0.214D-02 0.455D-02 Coeff: 0.188D-01-0.487D-01-0.200D+00 0.123D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=1.32D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.377743191924083E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.377743191924083E-01 IErMin=11 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-05-0.951D-05 0.287D-04-0.125D-03 0.610D-03-0.210D-02 Coeff-Com: 0.275D-03 0.107D-01 0.113D-01-0.285D+00 0.126D+01 Coeff: 0.281D-05-0.951D-05 0.287D-04-0.125D-03 0.610D-03-0.210D-02 Coeff: 0.275D-03 0.107D-01 0.113D-01-0.285D+00 0.126D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.81D-07 DE=-8.07D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.377743191950231E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.00D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.377743191950231E-01 IErMin=12 ErrMin= 6.00D-09 ErrMax= 6.00D-09 EMaxC= 1.00D-01 BMatC= 5.70D-15 BMatP= 7.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-06 0.973D-06-0.394D-05 0.248D-04-0.145D-03 0.453D-03 Coeff-Com: 0.597D-03-0.428D-02-0.160D-02 0.728D-01-0.457D+00 0.139D+01 Coeff: -0.250D-06 0.973D-06-0.394D-05 0.248D-04-0.145D-03 0.453D-03 Coeff: 0.597D-03-0.428D-02-0.160D-02 0.728D-01-0.457D+00 0.139D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=6.78D-08 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.81D-09 MaxDP=6.78D-08 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.377743191950E-01 A.U. after 13 cycles Convg = 0.3806D-08 -V/T = 0.9997 KE=-1.437460774169D+02 PE=-1.108892714141D+03 EE= 5.965824493997D+02 Leave Link 502 at Tue Nov 10 14:49:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:49:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:49:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:49:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.94125620D-02 1.90151063D-02-9.22238814D-02 Cartesian Forces: Max 0.019161248 RMS 0.005193795 Leave Link 716 at Tue Nov 10 14:49:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:49:16 2009, MaxMem= 104857600 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 203.3641612387 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 Tue Nov 10 14:49:16 2009, MaxMem= 104857600 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 5.751D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:49:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:49:17 2009, MaxMem= 104857600 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= -231.082022270609 Leave Link 401 at Tue Nov 10 14:49:18 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:49:19 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000314 CU -0.000931 UV -0.000291 TOTAL -230.770179 ITN= 1 MaxIt= 64 E= -230.7686430021 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7706023614 DE=-1.96D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7708315295 DE=-2.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7708709196 DE=-3.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7708802002 DE=-9.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7708829368 DE=-2.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7708838545 DE=-9.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7708842012 DE=-3.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7708843481 DE=-1.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7708844174 DE=-6.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7708844531 DE=-3.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7708844728 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7708844842 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7708844909 DE=-6.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7708844949 ( 1) 0.9378960 ( 3)-0.1556433 ( 31)-0.1479139 ( 17) 0.1387324 ( 13)-0.1160116 ( 36)-0.1122158 ( 64)-0.1116343 ( 60)-0.0421055 ( 29)-0.0413832 ( 101)-0.0393187 ( 67) 0.0338933 ( 69)-0.0338676 ( 42) 0.0337021 ( 11)-0.0328629 ( 40)-0.0328623 ( 14)-0.0324620 ( 78) 0.0315485 ( 105) 0.0266215 ( 142) 0.0259281 ( 135) 0.0144782 ( 171) 0.0142505 ( 57) 0.0136657 ( 53)-0.0134404 ( 160) 0.0124490 ( 50) 0.0112423 ( 51)-0.0110133 ( 91)-0.0109409 ( 84) 0.0107420 ( 145)-0.0104472 ( 116)-0.0101610 ( 163)-0.0098673 ( 98) 0.0094114 ( 133) 0.0088587 ( 110) 0.0076412 ( 131)-0.0075673 ( 146) 0.0070818 ( 55) 0.0070319 ( 122) 0.0070176 ( 46)-0.0069005 ( 126)-0.0062944 ( 93) 0.0062589 ( 82)-0.0058175 ( 121) 0.0058094 ( 175)-0.0049147 ( 128)-0.0041696 ( 119) 0.0038406 ( 158) 0.0017931 ( 162) 0.0017713 ( 70)-0.0013532 ( 71) 0.0013368 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195854D+01 2 -0.706057D-06 0.189844D+01 3 0.847951D-08 0.445920D-07 0.189360D+01 4 -0.150088D-06 -0.205549D-05 0.947923D-07 0.107760D+00 5 0.747989D-08 -0.472689D-07 -0.697320D-06 0.420993D-07 0.102795D+00 6 0.102197D-06 0.857434D-07 -0.456124D-06 -0.270121D-08 -0.897461D-06 6 6 0.388668D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:49:58 2009, MaxMem= 104857600 cpu: 39.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:49:58 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434040 TIMES. Leave Link 702 at Tue Nov 10 14:50:02 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876599 KCalc= 0 KAssym= 607210 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:50:14 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.83758945D-02 1.61650879D-02-9.19242840D-02 Cartesian Forces: Max 0.012853159 RMS 0.002660717 Leave Link 716 at Tue Nov 10 14:50:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:14 2009, MaxMem= 104857600 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= 85.982594031 ECS= 2.336126206 EG= 0.202906292 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.521626529 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 119.8060483633 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 Tue Nov 10 14:50:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:50:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.455901343601823E-01 DIIS: error= 4.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.455901343601823E-01 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 8.31D-04 BMatP= 8.31D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-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=1.72D-03 MaxDP=8.99D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.427851079704880E-01 Delta-E= -0.002805026390 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.427851079704880E-01 IErMin= 2 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 8.31D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.529D+00 0.153D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=5.99D-03 DE=-2.81D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.421884339723846E-01 Delta-E= -0.000596673998 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.421884339723846E-01 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.209D+00-0.694D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.209D+00-0.693D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=1.24D-03 DE=-5.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.421648729588355E-01 Delta-E= -0.000023561014 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.421648729588355E-01 IErMin= 4 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 3.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.365D+00-0.902D+00 0.164D+01 Coeff: -0.107D+00 0.365D+00-0.902D+00 0.164D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=2.99D-04 DE=-2.36D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.421637651994615E-01 Delta-E= -0.000001107759 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.421637651994615E-01 IErMin= 5 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.949D-01 0.239D+00-0.509D+00 0.134D+01 Coeff: 0.278D-01-0.949D-01 0.239D+00-0.509D+00 0.134D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=5.40D-05 DE=-1.11D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.421637410479292E-01 Delta-E= -0.000000024152 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.421637410479292E-01 IErMin= 6 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.565D-01-0.143D+00 0.313D+00-0.971D+00 0.176D+01 Coeff: -0.165D-01 0.565D-01-0.143D+00 0.313D+00-0.971D+00 0.176D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=3.46D-05 DE=-2.42D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.421637355130855E-01 Delta-E= -0.000000005535 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.421637355130855E-01 IErMin= 7 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-02-0.136D-01 0.345D-01-0.785D-01 0.285D+00-0.102D+01 Coeff-Com: 0.179D+01 Coeff: 0.397D-02-0.136D-01 0.345D-01-0.785D-01 0.285D+00-0.102D+01 Coeff: 0.179D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=2.19D-05 DE=-5.53D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.421637341302272E-01 Delta-E= -0.000000001383 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.421637341302272E-01 IErMin= 8 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 8.46D-12 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.521D-03-0.141D-02 0.365D-02-0.240D-01 0.272D+00 Coeff-Com: -0.856D+00 0.161D+01 Coeff: -0.149D-03 0.521D-03-0.141D-02 0.365D-02-0.240D-01 0.272D+00 Coeff: -0.856D+00 0.161D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=6.21D-06 DE=-1.38D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.421637340149630E-01 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.421637340149630E-01 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 8.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.733D-03-0.182D-02 0.383D-02-0.923D-02-0.379D-01 Coeff-Com: 0.214D+00-0.677D+00 0.151D+01 Coeff: -0.216D-03 0.733D-03-0.182D-02 0.383D-02-0.923D-02-0.379D-01 Coeff: 0.214D+00-0.677D+00 0.151D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.26D-06 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.421637340080139E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.421637340080139E-01 IErMin=10 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 4.25D-14 BMatP= 6.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.236D-03 0.590D-03-0.124D-02 0.322D-02 0.103D-01 Coeff-Com: -0.643D-01 0.223D+00-0.666D+00 0.150D+01 Coeff: 0.694D-04-0.236D-03 0.590D-03-0.124D-02 0.322D-02 0.103D-01 Coeff: -0.643D-01 0.223D+00-0.666D+00 0.150D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=2.14D-07 DE=-6.95D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.421637340076302E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.21D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.421637340076302E-01 IErMin=11 ErrMin= 4.21D-09 ErrMax= 4.21D-09 EMaxC= 1.00D-01 BMatC= 2.21D-15 BMatP= 4.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-04 0.101D-03-0.253D-03 0.534D-03-0.143D-02-0.368D-02 Coeff-Com: 0.248D-01-0.876D-01 0.275D+00-0.752D+00 0.154D+01 Coeff: -0.297D-04 0.101D-03-0.253D-03 0.534D-03-0.143D-02-0.368D-02 Coeff: 0.248D-01-0.876D-01 0.275D+00-0.752D+00 0.154D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=5.62D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.22D-09 MaxDP=5.62D-08 DE=-3.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.421637340076E-01 A.U. after 12 cycles Convg = 0.8218D-08 -V/T = 1.0009 KE=-4.959134411068D+01 PE=-1.691097245876D+02 EE= 9.893718406907D+01 Leave Link 502 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.57536203D-02 1.76699326D-02-1.07089476D-01 Cartesian Forces: Max 0.028150097 RMS 0.006978170 Leave Link 716 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 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: 0.042163734008 ONIOM: gridpoint 2 method: high system: model energy: -230.770884494912 ONIOM: gridpoint 3 method: low system: real energy: -0.037774319195 ONIOM: extrapolated energy = -230.850822548115 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.20348362D-02 1.75102617D-02-7.70586896D-02 ONIOM: Dipole moment (Debye): X= 0.2339 Y= 0.0445 Z= -0.1959 Tot= 0.3083 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.20348362D-02 1.75102617D-02-7.70586896D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005062166 0.001650175 0.001086082 2 1 -0.000118832 -0.002502258 -0.000443900 3 1 -0.000291614 0.000674716 0.000825671 4 6 0.000038798 0.001906739 -0.000338851 5 1 0.000178075 -0.000326934 -0.000377328 6 1 -0.000805044 0.000090487 -0.000867093 7 6 -0.002300339 -0.000190068 0.000932090 8 1 0.001581882 -0.000432050 0.002085403 9 1 -0.000194850 -0.000059891 -0.000434201 10 6 0.001693953 0.004219914 0.000694777 11 1 -0.004737915 -0.002676786 0.001394396 12 1 0.000262386 -0.000470820 -0.000556802 13 6 -0.004889266 -0.003737554 -0.001916368 14 1 0.000715583 0.001314383 -0.000970804 15 1 0.000638277 -0.001222388 -0.001421729 16 6 0.000636863 -0.001334566 0.000485435 17 1 0.000223529 0.001128836 0.000136817 18 1 -0.000243597 0.000044575 -0.000062417 19 6 0.007690283 0.000102432 0.002151917 20 1 -0.001484541 0.001828947 0.002206623 21 1 0.001316495 -0.000883242 -0.000150135 22 6 -0.003346943 -0.000633979 -0.001748861 23 1 0.001765911 -0.000614965 -0.001750534 24 1 -0.001920141 0.000295560 0.001594920 25 6 0.002468933 0.000968892 0.000480629 26 1 -0.002036029 -0.001331808 -0.000987638 27 1 0.000006096 0.000640045 0.000545537 28 6 -0.002007375 -0.004432249 0.000064554 29 1 0.000637620 -0.001170986 0.000049309 30 1 0.000584109 0.002541502 -0.000713562 31 6 0.001900564 0.001492021 0.003261202 32 6 0.000280614 0.000349733 0.000600502 33 6 -0.000924678 0.000527152 -0.001232653 34 6 -0.001636355 0.001809517 -0.002027794 35 1 0.001182111 0.000222553 0.000119871 36 6 -0.000623144 0.000387029 0.000540712 37 1 0.000057634 0.000333255 0.000306641 38 6 -0.002289357 -0.000494323 -0.003143586 39 1 0.000292354 -0.000380848 -0.000470719 40 1 0.000635787 0.000367251 0.000051886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690283 RMS 0.001737945 Leave Link 716 at Tue Nov 10 14:50:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005248083 RMS 0.001319649 Search for a local minimum. Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13196D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.53D-03 DEPred=-2.34D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 8.37D-01 DXNew= 5.0454D+00 2.5102D+00 Trust test= 1.08D+00 RLast= 8.37D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00159 0.00274 0.00333 0.00447 Eigenvalues --- 0.00660 0.00968 0.01122 0.01666 0.01683 Eigenvalues --- 0.01777 0.01888 0.01982 0.02093 0.02271 Eigenvalues --- 0.02343 0.02444 0.02651 0.02998 0.03350 Eigenvalues --- 0.03444 0.03580 0.03769 0.03986 0.04358 Eigenvalues --- 0.04522 0.04606 0.04640 0.04675 0.04750 Eigenvalues --- 0.04882 0.05052 0.05164 0.05204 0.05723 Eigenvalues --- 0.06284 0.06577 0.07468 0.08167 0.08279 Eigenvalues --- 0.08384 0.08499 0.08720 0.08895 0.09015 Eigenvalues --- 0.09052 0.09097 0.09322 0.09606 0.10279 Eigenvalues --- 0.12147 0.12462 0.12522 0.12678 0.12744 Eigenvalues --- 0.13126 0.13736 0.14450 0.15935 0.15959 Eigenvalues --- 0.15980 0.16173 0.16799 0.20576 0.20980 Eigenvalues --- 0.21421 0.22064 0.22597 0.22906 0.23189 Eigenvalues --- 0.23704 0.24621 0.25038 0.26418 0.27331 Eigenvalues --- 0.27777 0.28070 0.28168 0.29440 0.30022 Eigenvalues --- 0.31861 0.32692 0.35866 0.36623 0.36954 Eigenvalues --- 0.37115 0.37153 0.37183 0.37216 0.37227 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37240 Eigenvalues --- 0.37262 0.37287 0.37365 0.37557 0.37808 Eigenvalues --- 0.39350 0.39836 0.42021 0.44673 0.45771 Eigenvalues --- 0.46947 0.49612 0.56959 0.604871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.83439311D-03 EMin= 5.93678836D-04 Quartic linear search produced a step of 1.23175. Iteration 1 RMS(Cart)= 0.12232355 RMS(Int)= 0.02601758 Iteration 2 RMS(Cart)= 0.03205266 RMS(Int)= 0.00316599 Iteration 3 RMS(Cart)= 0.00116974 RMS(Int)= 0.00306434 Iteration 4 RMS(Cart)= 0.00000521 RMS(Int)= 0.00306434 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00306434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11565 0.00254 -0.00405 0.00795 0.00390 2.11955 R2 2.11999 0.00069 -0.00174 0.00051 -0.00123 2.11876 R3 2.88786 -0.00212 -0.00258 -0.00178 -0.00140 2.88646 R4 2.79014 -0.00233 -0.00087 -0.00450 -0.00474 2.78539 R5 2.12307 -0.00040 0.00008 -0.00277 -0.00270 2.12038 R6 2.11792 0.00101 0.00229 -0.00038 0.00191 2.11982 R7 2.88061 -0.00318 0.00739 -0.00986 -0.00068 2.87993 R8 2.11328 0.00232 -0.00225 0.00583 0.00358 2.11686 R9 2.12089 0.00041 0.00337 -0.00154 0.00183 2.12272 R10 2.86421 -0.00304 -0.01428 0.00860 -0.00396 2.86025 R11 2.12092 0.00109 0.00187 0.00160 0.00347 2.12439 R12 2.12373 0.00000 -0.00374 0.00103 -0.00271 2.12102 R13 2.87087 0.00116 0.00841 -0.00936 0.00052 2.87139 R14 2.11879 0.00172 -0.01373 0.00770 -0.00603 2.11276 R15 2.11433 0.00195 0.00077 0.00254 0.00331 2.11763 R16 2.86290 0.00471 0.00114 0.00787 0.00759 2.87048 R17 2.12265 0.00084 -0.00224 0.00210 -0.00014 2.12252 R18 2.12068 0.00010 -0.00308 -0.00076 -0.00383 2.11685 R19 2.86301 0.00186 0.00376 0.00078 0.00312 2.86613 R20 2.11443 0.00061 -0.00388 0.00341 -0.00047 2.11396 R21 2.12299 0.00102 -0.00220 0.00028 -0.00192 2.12107 R22 2.88108 -0.00397 0.02284 -0.01687 0.00509 2.88616 R23 2.12224 0.00215 -0.00334 0.00406 0.00072 2.12296 R24 2.12193 -0.00046 -0.00134 -0.00450 -0.00584 2.11609 R25 2.86444 -0.00028 -0.00055 0.00431 0.00077 2.86521 R26 2.11578 0.00162 -0.00418 0.00266 -0.00152 2.11426 R27 2.12827 0.00042 -0.00389 -0.00008 -0.00397 2.12430 R28 2.86636 -0.00002 0.01278 -0.00895 0.00232 2.86867 R29 2.12718 0.00024 -0.00329 -0.00130 -0.00460 2.12259 R30 2.11765 0.00267 -0.00766 0.00795 0.00030 2.11795 R31 2.78924 -0.00131 0.00915 -0.01182 -0.00310 2.78614 R32 2.65419 -0.00083 0.00010 -0.00405 -0.00422 2.64997 R33 2.64760 0.00190 -0.00158 0.00447 0.00304 2.65064 R34 2.63012 0.00165 -0.00530 0.00328 -0.00158 2.62854 R35 2.03122 0.00061 -0.00082 0.00200 0.00118 2.03239 R36 2.63223 0.00146 0.00104 0.00045 0.00109 2.63332 R37 2.03260 0.00039 -0.00028 0.00099 0.00072 2.03331 R38 2.65270 -0.00118 -0.00056 -0.00058 -0.00043 2.65226 R39 2.03194 0.00042 -0.00061 0.00128 0.00067 2.03261 R40 2.64717 0.00186 -0.00196 0.00184 -0.00067 2.64650 R41 2.03416 -0.00016 -0.00014 -0.00050 -0.00064 2.03352 A1 1.86618 0.00042 0.00180 -0.00004 0.00190 1.86808 A2 1.90270 -0.00113 -0.00153 0.00095 -0.00174 1.90097 A3 1.91880 -0.00012 -0.00767 0.00561 -0.00264 1.91616 A4 1.89571 0.00025 0.00007 0.00088 0.00155 1.89726 A5 1.93722 -0.00157 0.00614 -0.01052 -0.00439 1.93284 A6 1.94131 0.00208 0.00120 0.00309 0.00524 1.94656 A7 1.88701 0.00163 0.00222 0.00695 0.01028 1.89728 A8 1.87439 0.00171 -0.01112 0.00900 -0.00275 1.87164 A9 2.02190 -0.00498 0.00789 -0.01927 -0.01219 2.00971 A10 1.86968 -0.00095 0.00800 -0.00417 0.00372 1.87340 A11 1.90611 0.00151 -0.00342 0.00204 -0.00147 1.90464 A12 1.89900 0.00128 -0.00337 0.00632 0.00348 1.90248 A13 1.92174 0.00134 -0.00330 0.00711 0.00163 1.92337 A14 1.90449 0.00054 -0.00192 0.00001 -0.00146 1.90303 A15 1.96087 -0.00280 0.00727 -0.01255 -0.00245 1.95842 A16 1.85802 -0.00009 0.00122 0.00399 0.00567 1.86368 A17 1.92321 -0.00005 0.00628 -0.00488 0.00144 1.92466 A18 1.89231 0.00121 -0.01007 0.00728 -0.00455 1.88776 A19 1.94455 -0.00387 0.02102 -0.02229 -0.00079 1.94375 A20 1.88786 0.00083 0.00380 -0.00209 0.00167 1.88953 A21 2.00281 -0.00100 -0.01035 -0.00879 -0.01995 1.98285 A22 1.85575 0.00009 -0.00528 0.00572 0.00022 1.85597 A23 1.86552 0.00488 -0.01433 0.03548 0.02027 1.88578 A24 1.90164 -0.00084 0.00524 -0.00685 -0.00021 1.90143 A25 1.87817 -0.00153 -0.00118 -0.00304 -0.00035 1.87782 A26 1.91315 -0.00020 -0.01115 0.00306 -0.00556 1.90759 A27 1.99432 0.00321 0.00230 0.00268 -0.00576 1.98856 A28 1.86843 0.00030 0.00784 -0.00424 0.00199 1.87042 A29 1.88710 -0.00107 0.00993 -0.01028 0.00247 1.88957 A30 1.91797 -0.00089 -0.00662 0.01077 0.00759 1.92556 A31 1.88522 -0.00032 -0.00613 0.00673 0.00330 1.88852 A32 1.93702 -0.00160 0.01231 -0.01219 -0.00220 1.93482 A33 1.97165 0.00276 -0.00190 0.00236 -0.00022 1.97142 A34 1.87001 0.00026 0.00684 -0.00439 0.00232 1.87233 A35 1.88950 -0.00120 -0.00522 0.01059 0.00631 1.89581 A36 1.90697 -0.00003 -0.00575 -0.00274 -0.00899 1.89798 A37 1.94642 -0.00224 0.01581 -0.03148 -0.01817 1.92825 A38 1.88433 -0.00098 0.00210 0.00703 0.01024 1.89457 A39 1.94963 0.00525 -0.01670 0.02205 0.00721 1.95684 A40 1.84944 0.00170 -0.00264 0.01250 0.01025 1.85969 A41 1.93820 -0.00241 -0.01207 -0.00448 -0.01966 1.91854 A42 1.89137 -0.00148 0.01488 -0.00512 0.01170 1.90307 A43 1.88321 -0.00051 0.01360 -0.01028 0.00961 1.89282 A44 1.91314 0.00152 0.00992 0.00789 0.02384 1.93698 A45 2.04538 -0.00220 -0.03301 -0.00897 -0.06410 1.98129 A46 1.85063 0.00009 0.00649 0.00793 0.01087 1.86150 A47 1.84368 0.00136 0.00166 0.01259 0.02227 1.86594 A48 1.91662 -0.00011 0.00512 -0.00742 0.00318 1.91980 A49 1.90439 -0.00066 -0.00764 -0.00236 -0.00756 1.89684 A50 1.86282 0.00085 0.00500 0.00939 0.02272 1.88555 A51 2.04415 0.00009 -0.02736 0.00113 -0.04334 2.00081 A52 1.84553 0.00071 -0.00582 0.01774 0.00919 1.85471 A53 1.92073 -0.00005 0.01950 -0.01081 0.01295 1.93369 A54 1.87501 -0.00083 0.01823 -0.01247 0.01106 1.88607 A55 1.90066 -0.00122 0.01558 -0.01285 0.00731 1.90797 A56 1.89899 -0.00062 0.00341 -0.00276 0.00313 1.90212 A57 1.98494 0.00144 -0.01069 -0.00488 -0.02823 1.95670 A58 1.85830 0.00068 -0.00304 0.01055 0.00581 1.86411 A59 1.89932 0.00024 -0.00069 0.00499 0.01132 1.91065 A60 1.91736 -0.00057 -0.00390 0.00585 0.00258 1.91994 A61 2.12707 -0.00181 0.00340 -0.01726 -0.01133 2.11574 A62 2.07582 0.00273 -0.00212 0.01418 0.00862 2.08444 A63 2.07909 -0.00093 0.00032 0.00140 0.00214 2.08123 A64 2.09769 0.00053 0.00109 -0.00097 -0.00090 2.09678 A65 2.10599 -0.00121 0.00557 -0.00870 -0.00270 2.10329 A66 2.07771 0.00068 -0.00506 0.00881 0.00400 2.08172 A67 2.09834 0.00024 -0.00035 0.00083 0.00063 2.09897 A68 2.09452 -0.00021 0.00167 -0.00067 0.00095 2.09547 A69 2.08749 -0.00001 -0.00133 0.00013 -0.00146 2.08603 A70 2.09611 0.00115 -0.00022 0.00268 0.00254 2.09865 A71 2.09026 -0.00064 0.00321 -0.00367 -0.00067 2.08959 A72 2.09487 -0.00049 -0.00163 0.00040 -0.00138 2.09349 A73 2.09725 0.00027 -0.00078 -0.00034 -0.00171 2.09554 A74 2.09708 -0.00073 0.00448 -0.00347 0.00109 2.09817 A75 2.08558 0.00049 -0.00210 0.00383 0.00189 2.08747 A76 2.10689 -0.00223 0.00039 -0.00827 -0.00904 2.09785 A77 2.08405 0.00344 -0.00097 0.01035 0.01010 2.09415 A78 2.08160 -0.00112 0.00237 -0.00047 0.00194 2.08354 D1 2.72251 0.00036 -0.02494 -0.00261 -0.02758 2.69493 D2 0.71036 -0.00023 -0.02973 -0.00582 -0.03568 0.67467 D3 -1.41562 0.00013 -0.02218 -0.00800 -0.03005 -1.44567 D4 0.69498 0.00034 -0.02630 -0.00357 -0.02974 0.66525 D5 -1.31717 -0.00025 -0.03109 -0.00678 -0.03784 -1.35501 D6 2.84004 0.00011 -0.02353 -0.00896 -0.03221 2.80783 D7 -1.44203 0.00078 -0.03479 0.00702 -0.02868 -1.47071 D8 2.82901 0.00020 -0.03958 0.00381 -0.03678 2.79223 D9 0.70303 0.00056 -0.03203 0.00163 -0.03116 0.67188 D10 0.11711 0.00050 -0.00761 0.01962 0.01289 0.13000 D11 3.10130 0.00106 0.00537 0.03143 0.03693 3.13823 D12 2.17823 -0.00002 -0.00639 0.01662 0.01089 2.18912 D13 -1.12077 0.00054 0.00659 0.02843 0.03494 -1.08584 D14 -1.99211 0.00065 -0.00131 0.01264 0.01342 -1.97869 D15 0.99208 0.00121 0.01167 0.02446 0.03746 1.02954 D16 0.18116 -0.00063 -0.02653 -0.03171 -0.05924 0.12192 D17 2.21447 0.00034 -0.02806 -0.02284 -0.05231 2.16216 D18 -1.96954 0.00043 -0.03735 -0.02173 -0.06056 -2.03010 D19 2.31613 -0.00085 -0.02064 -0.03475 -0.05556 2.26057 D20 -1.93374 0.00013 -0.02217 -0.02588 -0.04863 -1.98238 D21 0.16543 0.00021 -0.03146 -0.02477 -0.05688 0.10855 D22 -1.93166 -0.00042 -0.01486 -0.03507 -0.04998 -1.98163 D23 0.10166 0.00055 -0.01639 -0.02620 -0.04305 0.05861 D24 2.20083 0.00064 -0.02568 -0.02509 -0.05130 2.14953 D25 0.87369 -0.00131 -0.02811 -0.00337 -0.03251 0.84117 D26 -1.15994 0.00026 -0.03562 0.00349 -0.03334 -1.19328 D27 2.99649 0.00140 -0.03828 0.01979 -0.02110 2.97539 D28 -1.27619 -0.00102 -0.03351 -0.00010 -0.03394 -1.31013 D29 2.97337 0.00055 -0.04102 0.00676 -0.03477 2.93860 D30 0.84662 0.00169 -0.04368 0.02306 -0.02253 0.82409 D31 2.97990 -0.00158 -0.03270 -0.00637 -0.03892 2.94098 D32 0.94627 -0.00001 -0.04021 0.00049 -0.03975 0.90652 D33 -1.18048 0.00113 -0.04287 0.01680 -0.02751 -1.20799 D34 2.53460 0.00052 -0.01162 0.00031 -0.01028 2.52432 D35 0.50847 0.00112 -0.01435 0.00540 -0.00952 0.49895 D36 -1.65294 0.00010 0.00151 -0.01314 -0.01100 -1.66395 D37 -1.58326 -0.00145 -0.00244 -0.00745 -0.00964 -1.59290 D38 2.67380 -0.00085 -0.00518 -0.00235 -0.00889 2.66491 D39 0.51239 -0.00187 0.01069 -0.02090 -0.01037 0.50202 D40 0.41535 0.00076 -0.01343 0.01417 0.00113 0.41649 D41 -1.61077 0.00136 -0.01617 0.01926 0.00189 -1.60889 D42 2.51100 0.00034 -0.00030 0.00071 0.00041 2.51140 D43 -2.52914 0.00166 0.10063 0.02747 0.12763 -2.40151 D44 -0.48405 0.00089 0.11216 0.01934 0.13118 -0.35287 D45 1.66464 0.00168 0.11253 0.00826 0.11763 1.78226 D46 -0.43850 0.00101 0.10754 0.01806 0.12528 -0.31322 D47 1.60659 0.00023 0.11906 0.00992 0.12883 1.73541 D48 -2.52791 0.00102 0.11943 -0.00115 0.11528 -2.41263 D49 1.59522 0.00027 0.11894 0.01303 0.13329 1.72851 D50 -2.64288 -0.00051 0.13046 0.00490 0.13684 -2.50604 D51 -0.49419 0.00028 0.13083 -0.00618 0.12329 -0.37090 D52 -1.21435 0.00022 -0.01413 0.01448 0.00357 -1.21077 D53 0.81058 0.00045 -0.00743 0.01637 0.01187 0.82245 D54 2.88843 0.00112 0.00234 0.02760 0.03744 2.92586 D55 2.98189 -0.00028 -0.00169 -0.00254 -0.00472 2.97717 D56 -1.27637 -0.00005 0.00500 -0.00065 0.00358 -1.27279 D57 0.80148 0.00062 0.01477 0.01057 0.02914 0.83062 D58 0.95093 0.00009 -0.00380 -0.00169 -0.00607 0.94485 D59 2.97585 0.00032 0.00289 0.00019 0.00223 2.97808 D60 -1.22949 0.00099 0.01266 0.01142 0.02779 -1.20169 D61 -2.36407 -0.00008 0.15952 0.05927 0.21388 -2.15018 D62 -0.35625 0.00055 0.17943 0.06718 0.24538 -0.11087 D63 1.84271 -0.00003 0.16844 0.05663 0.21927 2.06197 D64 1.73414 0.00074 0.16070 0.08742 0.24684 1.98098 D65 -2.54123 0.00137 0.18061 0.09533 0.27834 -2.26289 D66 -0.34227 0.00080 0.16962 0.08479 0.25222 -0.09005 D67 -0.29040 0.00090 0.16173 0.07784 0.23869 -0.05170 D68 1.71742 0.00153 0.18164 0.08575 0.27020 1.98761 D69 -2.36681 0.00096 0.17065 0.07521 0.24408 -2.12273 D70 1.20083 -0.00142 -0.23634 -0.08379 -0.32053 0.88030 D71 -3.09569 -0.00048 -0.24423 -0.05949 -0.30179 2.88570 D72 -0.99505 -0.00085 -0.23435 -0.06771 -0.29869 -1.29374 D73 -0.89658 -0.00043 -0.23439 -0.07452 -0.30954 -1.20612 D74 1.09009 0.00051 -0.24228 -0.05023 -0.29081 0.79928 D75 -3.09246 0.00014 -0.23240 -0.05845 -0.28770 2.90302 D76 -2.88512 -0.00119 -0.24512 -0.08679 -0.33567 3.06239 D77 -0.89845 -0.00025 -0.25301 -0.06250 -0.31694 -1.21539 D78 1.20219 -0.00062 -0.24313 -0.07071 -0.31384 0.88835 D79 -2.84432 -0.00055 0.06951 0.02822 0.09271 -2.75162 D80 -0.82549 -0.00074 0.07609 0.03228 0.10539 -0.72010 D81 1.31767 -0.00094 0.06619 0.03443 0.09191 1.40958 D82 1.25111 0.00033 0.08489 0.04016 0.12602 1.37713 D83 -3.01324 0.00014 0.09147 0.04422 0.13870 -2.87454 D84 -0.87008 -0.00006 0.08157 0.04637 0.12523 -0.74486 D85 -0.75012 -0.00003 0.07238 0.03156 0.10196 -0.64816 D86 1.26871 -0.00022 0.07895 0.03562 0.11465 1.38336 D87 -2.87131 -0.00042 0.06905 0.03777 0.10117 -2.77014 D88 0.73246 -0.00016 0.11791 -0.01149 0.10801 0.84047 D89 -2.35581 0.00029 0.08906 0.02547 0.11929 -2.23651 D90 -1.38948 0.00025 0.10558 0.00464 0.10949 -1.27998 D91 1.80545 0.00071 0.07673 0.04159 0.12077 1.92622 D92 2.86551 -0.00038 0.11182 -0.01413 0.09444 2.95995 D93 -0.22276 0.00008 0.08296 0.02282 0.10572 -0.11703 D94 -2.94067 -0.00023 -0.03337 0.01935 -0.00944 -2.95011 D95 0.13581 -0.00011 -0.00877 0.00425 -0.00158 0.13423 D96 0.14749 -0.00058 -0.00457 -0.01729 -0.02051 0.12699 D97 -3.05921 -0.00046 0.02004 -0.03239 -0.01265 -3.07186 D98 2.95566 0.00008 0.02864 -0.02288 0.00065 2.95631 D99 -0.10474 -0.00025 0.02884 -0.02709 -0.00104 -0.10578 D100 -0.13409 0.00056 0.00045 0.01363 0.01213 -0.12196 D101 3.08870 0.00022 0.00065 0.00943 0.01044 3.09914 D102 -0.01838 0.00000 -0.00309 0.00630 0.00372 -0.01465 D103 3.05624 0.00035 0.01768 -0.00381 0.01263 3.06887 D104 -3.09591 -0.00004 -0.02781 0.02179 -0.00379 -3.09970 D105 -0.02129 0.00030 -0.00704 0.01169 0.00511 -0.01618 D106 -0.00847 0.00009 0.01157 0.00070 0.01282 0.00435 D107 -3.06280 -0.00039 -0.00788 0.00015 -0.00608 -3.06887 D108 3.05226 0.00042 0.01152 0.00485 0.01461 3.06686 D109 -0.00207 -0.00007 -0.00793 0.00430 -0.00428 -0.00635 D110 2.85995 0.00158 0.02734 0.02102 0.04577 2.90572 D111 -0.12445 0.00061 0.01469 0.00826 0.02114 -0.10331 D112 -0.21449 0.00124 0.00628 0.03131 0.03682 -0.17767 D113 3.08429 0.00027 -0.00636 0.01855 0.01218 3.09647 D114 -2.84851 -0.00117 -0.03161 -0.02290 -0.05252 -2.90102 D115 0.13798 -0.00072 -0.01901 -0.01199 -0.02968 0.10830 D116 0.20640 -0.00074 -0.01190 -0.02272 -0.03378 0.17261 D117 -3.09030 -0.00030 0.00070 -0.01180 -0.01094 -3.10125 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.869496 0.001800 NO RMS Displacement 0.138243 0.001200 NO Predicted change in Energy=-3.497714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:50:16 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.407872 1.391534 1.749267 2 1 0 -0.479291 0.288465 1.559099 3 1 0 -1.412553 1.727173 2.116760 4 6 0 -0.105604 2.102649 0.431676 5 1 0 -0.484881 3.156676 0.496354 6 1 0 -0.695395 1.583691 -0.369062 7 6 0 1.364330 2.124626 0.029967 8 1 0 1.966230 1.490449 0.730230 9 1 0 1.471667 1.670902 -0.991996 10 6 0 1.923679 3.530279 -0.016825 11 1 0 1.659281 4.107444 0.910941 12 1 0 1.442116 4.072103 -0.873733 13 6 0 3.432715 3.579364 -0.187710 14 1 0 3.671911 4.466147 -0.825192 15 1 0 3.771924 2.669169 -0.746487 16 6 0 4.196850 3.711954 1.118377 17 1 0 5.023918 4.456661 0.966988 18 1 0 3.534623 4.110491 1.929207 19 6 0 4.803629 2.402321 1.584249 20 1 0 4.001737 1.692532 1.907613 21 1 0 5.325065 1.921006 0.714608 22 6 0 5.807587 2.604549 2.717295 23 1 0 6.793167 2.167728 2.401234 24 1 0 5.985094 3.693946 2.906033 25 6 0 5.411813 1.912631 4.007058 26 1 0 5.159697 0.846687 3.779115 27 1 0 6.312927 1.886404 4.678607 28 6 0 4.280098 2.584051 4.763928 29 1 0 4.324416 2.280764 5.844522 30 1 0 4.428928 3.694455 4.732649 31 6 0 2.958830 2.236456 4.209698 32 6 0 2.612905 0.905458 3.935416 33 6 0 2.059278 3.260472 3.878574 34 6 0 1.462811 0.618586 3.207566 35 1 0 3.258139 0.100087 4.238308 36 6 0 0.903720 2.973221 3.154697 37 1 0 2.294143 4.282703 4.118617 38 6 0 0.632799 1.657530 2.758636 39 1 0 1.239099 -0.399748 2.943208 40 1 0 0.248211 3.767772 2.843294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121617 0.000000 3 H 1.121200 1.803287 0.000000 4 C 1.527448 2.168407 2.165318 0.000000 5 H 2.165975 3.058773 2.351546 1.122055 0.000000 6 H 2.146371 2.332834 2.591179 1.121763 1.807634 7 C 2.575678 3.018058 3.496248 1.523995 2.168462 8 H 2.585455 2.848221 3.659874 2.180922 2.973038 9 H 3.335451 3.496492 4.241020 2.168186 2.872419 10 C 3.623458 4.332109 4.351301 2.521363 2.490802 11 H 3.514553 4.424727 4.068889 2.713618 2.381864 12 H 4.181870 4.891462 4.752986 2.824585 2.535442 13 C 4.825825 5.402329 5.676074 3.883817 3.999271 14 H 5.720639 6.353766 6.481422 4.629844 4.554132 15 H 5.033074 5.390391 5.997028 4.091973 4.461245 16 C 5.194789 5.812126 6.033368 4.644624 4.755403 17 H 6.285802 6.928908 7.085212 5.669209 5.679642 18 H 4.792533 5.554851 5.494536 4.418742 4.372556 19 C 5.311183 5.690190 6.275373 5.051613 5.451688 20 H 4.422706 4.708767 5.418439 4.383702 4.925963 21 H 5.849566 6.088424 6.884700 5.441067 5.943903 22 C 6.406279 6.799302 7.298003 6.359386 6.695714 23 H 7.272036 7.558404 8.222460 7.174709 7.587923 24 H 6.892693 7.429657 7.695214 6.763969 6.925012 25 C 6.264016 6.582973 7.083755 6.577337 6.974503 26 H 5.951047 6.085908 6.836165 6.364447 6.926315 27 H 7.348134 7.643231 8.140728 7.699398 8.081772 28 C 5.699767 6.180003 6.336246 6.183409 6.422236 29 H 6.321107 6.738673 6.864072 6.996836 7.245651 30 H 6.131774 6.764821 6.695967 6.449356 6.510063 31 C 4.254680 4.758259 4.873269 4.866427 5.147317 32 C 3.760400 3.948322 4.492999 4.593447 5.146981 33 C 3.756821 4.545011 4.184328 4.231829 4.233548 34 C 2.494702 2.568693 3.269027 3.516807 4.193575 35 H 4.615495 4.602394 5.381797 5.460354 6.111886 36 C 2.489427 3.415636 2.827556 3.031745 3.004773 37 H 4.612327 5.495181 4.927247 4.909680 4.702308 38 C 1.473966 2.133066 2.144835 2.481554 2.935058 39 H 2.710479 2.311333 3.498295 3.791834 4.648371 40 H 2.697007 3.779417 2.729475 2.951901 2.533573 6 7 8 9 10 6 H 0.000000 7 C 2.166634 0.000000 8 H 2.881212 1.120193 0.000000 9 H 2.256504 1.123296 1.800894 0.000000 10 C 3.282199 1.513580 2.172742 2.147686 0.000000 11 H 3.681337 2.189676 2.641124 3.097274 1.124178 12 H 3.319013 2.148346 3.084206 2.404293 1.122393 13 C 4.588780 2.538083 2.712334 2.852160 1.519474 14 H 5.252616 3.396902 3.766093 3.561220 2.141406 15 H 4.612771 2.587647 2.613543 2.519523 2.165624 16 C 5.538596 3.424532 3.171972 4.005769 2.547351 17 H 6.538313 4.439480 4.266605 4.921032 3.381945 18 H 5.436894 3.501563 3.280552 4.329065 2.592070 19 C 5.892779 3.784400 3.100273 4.274808 3.482792 20 H 5.220934 3.266218 2.360161 3.848306 3.376256 21 H 6.126505 4.024626 3.386354 4.221815 3.833299 22 C 7.270250 5.214844 4.466058 5.781932 4.839125 23 H 8.005886 5.924276 5.152697 6.330815 5.604951 24 H 7.733586 5.664449 5.073537 6.297488 5.006494 25 C 7.520413 5.678408 4.773665 6.369751 5.565564 26 H 7.213366 5.485805 4.461879 6.086411 5.664154 27 H 8.642174 6.793763 5.885596 7.459221 6.634374 28 C 7.218299 5.578814 4.777099 6.469296 5.413286 29 H 8.018294 6.526526 5.686970 7.432906 6.456022 30 H 7.532693 5.828494 5.190557 6.753645 5.372219 31 C 5.894447 4.474940 3.694385 5.439589 4.539715 32 C 5.471141 4.277598 3.321690 5.115439 4.794260 33 C 5.333125 4.072453 3.612991 5.156982 3.907085 34 C 4.287370 3.517810 2.674092 4.329407 4.368874 35 H 6.249749 5.039385 3.988577 5.745870 5.626114 36 C 4.111550 3.270507 3.034070 4.383339 3.377749 37 H 6.030030 4.715815 4.402883 5.797960 4.219629 38 C 3.398830 2.863381 2.433184 3.843321 3.588418 39 H 4.318266 3.856827 2.999806 4.452809 4.967450 40 H 3.997478 3.443902 3.550046 4.539070 3.323233 11 12 13 14 15 11 H 0.000000 12 H 1.798185 0.000000 13 C 2.151969 2.162384 0.000000 14 H 2.682071 2.264864 1.118026 0.000000 15 H 3.046139 2.722576 1.120602 1.801478 0.000000 16 C 2.576567 3.418591 1.518994 2.149843 2.178458 17 H 3.383175 4.045423 2.152883 2.244977 2.774638 18 H 2.133959 3.498075 2.184907 2.780657 3.048452 19 C 3.639741 4.486604 2.530745 3.368318 2.562802 20 H 3.508883 4.466532 2.876508 3.907678 2.837408 21 H 4.272825 4.714587 2.673072 3.403181 2.259822 22 C 4.767605 5.840080 3.876768 4.536063 4.018195 23 H 5.686850 6.556356 4.470792 5.043292 4.391754 24 H 4.781635 5.921848 4.012357 4.457482 4.391946 25 C 5.337100 6.651611 4.928580 5.735707 5.085054 26 H 5.577802 6.772940 5.117195 6.042651 5.072320 27 H 6.386294 7.702633 5.902777 6.627355 6.041611 28 C 4.902542 6.484725 5.121271 5.928780 5.534452 29 H 5.897451 7.526719 6.234526 7.048882 6.625520 30 H 4.737822 6.363583 5.021515 5.661994 5.612825 31 C 4.008893 5.613492 4.622246 5.552487 5.041045 32 C 4.506613 5.875909 4.982171 6.038492 5.135584 33 C 3.111945 4.860458 4.303798 5.116605 4.967291 34 C 4.181533 5.346420 4.916770 5.995580 5.017114 35 H 5.448544 6.723675 5.632537 6.698710 5.631371 36 C 2.625220 4.210186 4.234963 5.072595 4.851627 37 H 3.274592 5.068911 4.509488 5.135479 5.334470 38 C 3.235695 4.436131 4.495990 5.474335 4.812838 39 H 4.962000 5.882831 5.517964 6.617880 5.426537 40 H 2.416710 3.915906 4.400403 5.066284 5.148787 16 17 18 19 20 16 C 0.000000 17 H 1.123187 0.000000 18 H 1.120189 1.806571 0.000000 19 C 1.516692 2.156351 2.155740 0.000000 20 H 2.176931 3.093547 2.462760 1.118658 0.000000 21 H 2.154853 2.565917 3.078113 1.122424 1.796290 22 C 2.525343 2.666089 2.838188 1.527292 2.179094 23 H 3.281954 3.229012 3.822990 2.163507 2.874292 24 H 2.528607 2.294665 2.670675 2.193460 2.989348 25 C 3.613610 3.983036 3.559760 2.545523 2.538587 26 H 4.026954 4.578035 4.088452 2.713710 2.357720 27 H 4.526108 4.695091 4.497192 3.481265 3.613529 28 C 3.816954 4.298451 3.304753 3.227610 3.005133 29 H 4.939740 5.386480 4.393332 4.288864 3.993669 30 H 3.621758 3.887824 2.971894 3.423804 3.488698 31 C 3.642259 4.439489 3.007355 3.213063 2.585170 32 C 4.280305 5.218773 3.891873 3.545118 2.580761 33 C 3.520190 4.324036 2.588282 3.678561 3.180608 34 C 4.626943 5.694953 4.256760 4.120429 3.047849 35 H 4.864230 5.727062 4.635917 3.838340 2.919068 36 C 3.941704 4.895171 3.117188 4.242820 3.576743 37 H 3.598262 4.173092 2.522294 4.031920 3.809646 38 C 4.428721 5.507001 3.889158 4.396558 3.474940 39 H 5.383715 6.466452 5.161383 4.733311 3.616941 40 H 4.309316 5.177110 3.428340 4.919500 4.389883 21 22 23 24 25 21 H 0.000000 22 C 2.170441 0.000000 23 H 2.249646 1.123421 0.000000 24 H 2.895047 1.119784 1.799207 0.000000 25 C 3.293603 1.516204 2.133514 2.171172 0.000000 26 H 3.251571 2.153439 2.512355 3.090378 1.118819 27 H 4.085384 2.148917 2.344398 2.552783 1.124132 28 C 4.234215 2.553889 3.474358 2.755113 1.518037 29 H 5.238964 3.476231 4.238365 3.659187 2.166617 30 H 4.482504 2.673995 3.654589 2.399621 2.160427 31 C 4.232520 3.237001 4.239977 3.603066 2.482549 32 C 4.331369 3.817947 4.628351 4.495214 2.975469 33 C 4.740275 3.978520 5.078024 4.067648 3.615615 34 C 4.777880 4.802238 5.609163 5.477207 4.231827 35 H 4.472627 3.884005 4.488474 4.703941 2.824377 36 C 5.158438 4.937120 5.991837 5.138252 4.708956 37 H 5.133360 4.138139 5.259634 3.929391 3.917851 38 C 5.124922 5.260892 6.191783 5.728505 4.945969 39 H 5.200737 5.472469 6.142747 6.267709 4.887782 40 H 5.806573 5.681164 6.752185 5.737701 5.608803 26 27 28 29 30 26 H 0.000000 27 H 1.794446 0.000000 28 C 2.182197 2.150903 0.000000 29 H 2.649562 2.338601 1.123224 0.000000 30 H 3.090798 2.611786 1.120770 1.801585 0.000000 31 C 2.638309 3.404758 1.474362 2.130596 2.135515 32 C 2.552261 3.899327 2.506719 2.909539 3.422283 33 C 3.930502 4.541106 2.484641 3.155254 2.555978 34 C 3.747755 5.224457 3.771263 4.231448 4.537036 35 H 2.093846 3.566023 2.736924 2.910708 3.812427 36 C 4.798477 5.723897 3.760453 4.406338 3.929020 37 H 4.486967 4.712374 2.691814 3.332944 2.297907 38 C 4.710801 6.000211 4.264086 4.851716 4.738817 39 H 4.198027 5.829394 4.633115 5.012180 5.489955 40 H 5.790612 6.609743 4.620189 5.275794 4.588401 31 32 33 34 35 31 C 0.000000 32 C 1.402302 0.000000 33 C 1.402656 2.419880 0.000000 34 C 2.420712 1.390963 2.790266 0.000000 35 H 2.157424 1.075497 3.399221 2.134121 0.000000 36 C 2.424732 2.794007 1.393493 2.420678 3.869418 37 H 2.153423 3.397198 1.075983 3.866120 4.293937 38 C 2.801992 2.423065 2.420439 1.403518 3.392266 39 H 3.392793 2.139014 3.865851 1.075609 2.450233 40 H 3.399918 3.870057 2.146886 3.394896 4.945467 36 37 38 39 40 36 C 0.000000 37 H 2.139430 0.000000 38 C 1.400467 3.391334 0.000000 39 H 3.396193 4.941665 2.152686 0.000000 40 H 1.076092 2.465246 2.146671 4.284864 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): 0.7260492 0.4809288 0.3427866 Leave Link 202 at Tue Nov 10 14:50:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:16 2009, MaxMem= 104857600 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= 559.797464068 ECS= 6.600796186 EG= 0.703096744 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.101356998 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 654.5412085065 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 Tue Nov 10 14:50:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:50:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:16 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.500483210114453E-01 DIIS: error= 2.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.500483210114453E-01 IErMin= 1 ErrMin= 2.42D-02 ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 2.02D-02 BMatP= 2.02D-02 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-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=3.05D-03 MaxDP=5.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.242160881052769E-01 Delta-E= -0.074264409117 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.242160881052769E-01 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 2.02D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D+00 0.154D+01 RMSDP=2.03D-03 MaxDP=3.85D-02 DE=-7.43D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.405050001429572E-01 Delta-E= -0.016288912038 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.405050001429572E-01 IErMin= 3 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.188D+00-0.629D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.185D+00-0.619D+00 0.143D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=7.91D-03 DE=-1.63D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.409380631342628E-01 Delta-E= -0.000433062991 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.409380631342628E-01 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 7.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.780D-01 0.266D+00-0.681D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.779D-01 0.266D+00-0.679D+00 0.149D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=8.82D-04 DE=-4.33D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.409452257828207E-01 Delta-E= -0.000007162649 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.409452257828207E-01 IErMin= 5 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.506D-01 0.136D+00-0.429D+00 0.133D+01 Coeff: 0.147D-01-0.506D-01 0.136D+00-0.429D+00 0.133D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=1.26D-04 DE=-7.16D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.409454727908951E-01 Delta-E= -0.000000247008 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.409454727908951E-01 IErMin= 6 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.570D-02-0.166D-01 0.764D-01-0.426D+00 0.136D+01 Coeff: -0.165D-02 0.570D-02-0.166D-01 0.764D-01-0.426D+00 0.136D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.08D-05 DE=-2.47D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.409454849983604E-01 Delta-E= -0.000000012207 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.409454849983604E-01 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.915D-04 0.664D-03-0.103D-01 0.952D-01-0.464D+00 Coeff-Com: 0.138D+01 Coeff: 0.249D-04-0.915D-04 0.664D-03-0.103D-01 0.952D-01-0.464D+00 Coeff: 0.138D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=8.31D-06 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.409454859716334E-01 Delta-E= -0.000000000973 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.409454859716334E-01 IErMin= 8 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.532D-03 0.134D-02-0.231D-02-0.584D-02 0.946D-01 Coeff-Com: -0.644D+00 0.156D+01 Coeff: 0.155D-03-0.532D-03 0.134D-02-0.231D-02-0.584D-02 0.946D-01 Coeff: -0.644D+00 0.156D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=5.37D-06 DE=-9.73D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.409454862060556E-01 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.409454862060556E-01 IErMin= 9 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-04 0.211D-03-0.578D-03 0.221D-02-0.105D-01 0.268D-01 Coeff-Com: 0.607D-01-0.692D+00 0.161D+01 Coeff: -0.619D-04 0.211D-03-0.578D-03 0.221D-02-0.105D-01 0.268D-01 Coeff: 0.607D-01-0.692D+00 0.161D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.26D-06 DE=-2.34D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.409454862561915E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.409454862561915E-01 IErMin=10 ErrMin= 9.54D-08 ErrMax= 9.54D-08 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 3.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-06 0.106D-05 0.175D-04-0.386D-03 0.341D-02-0.161D-01 Coeff-Com: 0.538D-01-0.815D-02-0.481D+00 0.145D+01 Coeff: -0.472D-06 0.106D-05 0.175D-04-0.386D-03 0.341D-02-0.161D-01 Coeff: 0.538D-01-0.815D-02-0.481D+00 0.145D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=7.06D-08 MaxDP=1.36D-06 DE=-5.01D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.409454862660823E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.409454862660823E-01 IErMin=11 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 9.44D-14 BMatP= 6.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05-0.846D-05 0.197D-04-0.492D-04 0.130D-03-0.126D-03 Coeff-Com: -0.206D-02 0.211D-01-0.178D-01-0.312D+00 0.131D+01 Coeff: 0.255D-05-0.846D-05 0.197D-04-0.492D-04 0.130D-03-0.126D-03 Coeff: -0.206D-02 0.211D-01-0.178D-01-0.312D+00 0.131D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.22D-07 DE=-9.89D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.409454862649454E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.409454862660823E-01 IErMin=12 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 9.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-07-0.238D-06 0.134D-05-0.507D-05 0.529D-05 0.187D-03 Coeff-Com: -0.192D-02 0.391D-02 0.694D-02-0.277D-02-0.356D+00 0.135D+01 Coeff: 0.397D-07-0.238D-06 0.134D-05-0.507D-05 0.529D-05 0.187D-03 Coeff: -0.192D-02 0.391D-02 0.694D-02-0.277D-02-0.356D+00 0.135D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=1.41D-07 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.19D-09 MaxDP=1.41D-07 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.409454862649E-01 A.U. after 13 cycles Convg = 0.8187D-08 -V/T = 0.9997 KE=-1.437335514080D+02 PE=-1.105940922466D+03 EE= 5.950923198808D+02 Leave Link 502 at Tue Nov 10 14:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:50:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.27227715D-02 9.47352224D-03-9.02394831D-02 Cartesian Forces: Max 0.017904266 RMS 0.005267979 Leave Link 716 at Tue Nov 10 14:50:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:50:17 2009, MaxMem= 104857600 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 203.3779252533 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 Tue Nov 10 14:50:17 2009, MaxMem= 104857600 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 5.624D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:50:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:50:18 2009, MaxMem= 104857600 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= -231.083365377571 Leave Link 401 at Tue Nov 10 14:50:19 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:50:20 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000240 CU -0.002075 UV -0.000262 TOTAL -230.771209 ITN= 1 MaxIt= 64 E= -230.7686307953 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7713730926 DE=-2.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7718884015 DE=-5.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7720306480 DE=-1.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7722013796 DE=-1.71D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7722228751 DE=-2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7722292473 DE=-6.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7722298735 DE=-6.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7722300162 DE=-1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7722300737 DE=-5.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7722301015 DE=-2.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7722301159 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7722301237 DE=-7.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7722301281 ( 1) 0.9381853 ( 3)-0.1548377 ( 31)-0.1477963 ( 17) 0.1386089 ( 13)-0.1158095 ( 36)-0.1119180 ( 64)-0.1113731 ( 60)-0.0420647 ( 29)-0.0414236 ( 101)-0.0391915 ( 67) 0.0337770 ( 69)-0.0337338 ( 42) 0.0335135 ( 11)-0.0330205 ( 40)-0.0328223 ( 14)-0.0326491 ( 78) 0.0315962 ( 105) 0.0264698 ( 142) 0.0258373 ( 135) 0.0143926 ( 171) 0.0141820 ( 57) 0.0135829 ( 53)-0.0133686 ( 160) 0.0123879 ( 50) 0.0111671 ( 51)-0.0109510 ( 91)-0.0108918 ( 84) 0.0107020 ( 145)-0.0103866 ( 116)-0.0101399 ( 163)-0.0098218 ( 98) 0.0093641 ( 133) 0.0088683 ( 110) 0.0075783 ( 131)-0.0075295 ( 55) 0.0070834 ( 146) 0.0070746 ( 122) 0.0069797 ( 46)-0.0069690 ( 126)-0.0062502 ( 93) 0.0062182 ( 82)-0.0057820 ( 121) 0.0057707 ( 175)-0.0048826 ( 128)-0.0041698 ( 119) 0.0038456 ( 158) 0.0017968 ( 162) 0.0017759 ( 70) 0.0014862 ( 71)-0.0014726 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195873D+01 2 -0.244137D-06 0.189870D+01 3 -0.152799D-07 -0.745683D-07 0.189430D+01 4 -0.504023D-06 -0.755411D-06 0.546594D-06 0.107066D+00 5 -0.788898D-07 -0.711880D-07 -0.123941D-06 -0.765853D-07 0.102551D+00 6 0.307806D-06 0.111441D-06 -0.104259D-05 0.108252D-06 -0.332864D-06 6 6 0.386487D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:50:57 2009, MaxMem= 104857600 cpu: 36.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:50:57 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434021 TIMES. Leave Link 702 at Tue Nov 10 14:51:01 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876390 KCalc= 0 KAssym= 606894 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:51:13 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.28153721D-02 1.15921178D-02-8.33521337D-02 Cartesian Forces: Max 0.012901848 RMS 0.002638599 Leave Link 716 at Tue Nov 10 14:51:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:13 2009, MaxMem= 104857600 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= 85.984085619 ECS= 2.338081651 EG= 0.202834570 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.525001841 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 119.8094236757 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 Tue Nov 10 14:51:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:51:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.472966589104971E-01 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.472966589104971E-01 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-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=2.25D-03 MaxDP=1.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.421269680824139E-01 Delta-E= -0.005169690828 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.421269680824139E-01 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: -0.495D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.484D+00 0.148D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=7.98D-03 DE=-5.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.412065772467258E-01 Delta-E= -0.000920390836 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.412065772467258E-01 IErMin= 3 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.164D+00-0.577D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.163D+00-0.575D+00 0.141D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=1.48D-03 DE=-9.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.411805698655598E-01 Delta-E= -0.000026007381 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.411805698655598E-01 IErMin= 4 ErrMin= 7.73D-05 ErrMax= 7.73D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 4.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.318D+00-0.871D+00 0.164D+01 Coeff: -0.886D-01 0.318D+00-0.871D+00 0.164D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=6.59D-05 MaxDP=3.55D-04 DE=-2.60D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.411791944965643E-01 Delta-E= -0.000001375369 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.411791944965643E-01 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01-0.829D-01 0.231D+00-0.549D+00 0.138D+01 Coeff: 0.231D-01-0.829D-01 0.231D+00-0.549D+00 0.138D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.17D-05 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.411791593808744E-01 Delta-E= -0.000000035116 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.411791593808744E-01 IErMin= 6 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.227D-01-0.637D-01 0.158D+00-0.470D+00 0.136D+01 Coeff: -0.631D-02 0.227D-01-0.637D-01 0.158D+00-0.470D+00 0.136D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.70D-05 DE=-3.51D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.411791573939695E-01 Delta-E= -0.000000001987 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.411791573939695E-01 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.616D-02 0.175D-01-0.461D-01 0.169D+00-0.100D+01 Coeff-Com: 0.187D+01 Coeff: 0.171D-02-0.616D-02 0.175D-01-0.461D-01 0.169D+00-0.100D+01 Coeff: 0.187D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.37D-05 DE=-1.99D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.411791566275355E-01 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.411791566275355E-01 IErMin= 8 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 7.68D-12 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.600D-03 0.158D-02-0.232D-02-0.120D-01 0.345D+00 Coeff-Com: -0.112D+01 0.179D+01 Coeff: 0.167D-03-0.600D-03 0.158D-02-0.232D-02-0.120D-01 0.345D+00 Coeff: -0.112D+01 0.179D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=6.50D-06 DE=-7.66D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.411791565030200E-01 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.411791565030200E-01 IErMin= 9 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 6.48D-13 BMatP= 7.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.825D-03-0.225D-02 0.477D-02-0.622D-02-0.977D-01 Coeff-Com: 0.430D+00-0.964D+00 0.164D+01 Coeff: -0.231D-03 0.825D-03-0.225D-02 0.477D-02-0.622D-02-0.977D-01 Coeff: 0.430D+00-0.964D+00 0.164D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=1.58D-06 DE=-1.25D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.411791564954029E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.411791564954029E-01 IErMin=10 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 6.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-04-0.249D-03 0.678D-03-0.144D-02 0.206D-02 0.240D-01 Coeff-Com: -0.111D+00 0.260D+00-0.607D+00 0.143D+01 Coeff: 0.698D-04-0.249D-03 0.678D-03-0.144D-02 0.206D-02 0.240D-01 Coeff: -0.111D+00 0.260D+00-0.607D+00 0.143D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=2.81D-07 DE=-7.62D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.411791564953745E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.44D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.411791564953745E-01 IErMin=11 ErrMin= 4.44D-09 ErrMax= 4.44D-09 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 3.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.819D-04-0.223D-03 0.467D-03-0.656D-03-0.782D-02 Coeff-Com: 0.360D-01-0.848D-01 0.206D+00-0.608D+00 0.146D+01 Coeff: -0.229D-04 0.819D-04-0.223D-03 0.467D-03-0.656D-03-0.782D-02 Coeff: 0.360D-01-0.848D-01 0.206D+00-0.608D+00 0.146D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=3.33D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.57D-09 MaxDP=3.33D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.411791564954E-01 A.U. after 12 cycles Convg = 0.6567D-08 -V/T = 1.0008 KE=-4.959230479464D+01 PE=-1.691127781101D+02 EE= 9.893683838559D+01 Leave Link 502 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.00582619D-02 1.35314017D-02-9.63659430D-02 Cartesian Forces: Max 0.028480929 RMS 0.006997313 Leave Link 716 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 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: 0.041179156495 ONIOM: gridpoint 2 method: high system: model energy: -230.772230128101 ONIOM: gridpoint 3 method: low system: real energy: -0.040945486265 ONIOM: extrapolated energy = -230.854354770861 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.54798818D-02 7.53423839D-03-7.72256738D-02 ONIOM: Dipole moment (Debye): X= 0.1919 Y= 0.0192 Z= -0.1963 Tot= 0.2751 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.54798818D-02 7.53423839D-03-7.72256738D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003504090 0.001425422 -0.000677991 2 1 -0.000535834 -0.001378184 -0.000351266 3 1 -0.000861311 0.000609158 0.000733903 4 6 0.000795545 -0.000128393 -0.000477660 5 1 -0.000631463 -0.000146601 0.000207063 6 1 -0.000468376 0.000929441 -0.000704184 7 6 -0.003970863 -0.001500398 -0.000387773 8 1 0.001346420 0.000310208 0.000625413 9 1 0.000081834 -0.000625070 0.000370615 10 6 0.002542624 0.004040143 0.001324487 11 1 -0.003092086 -0.003073648 0.000482958 12 1 -0.000274425 0.000214233 -0.000834929 13 6 -0.003840583 -0.003797596 0.001834348 14 1 0.001586289 0.002364696 -0.002139249 15 1 0.000941309 -0.000300509 -0.000238065 16 6 0.002009612 -0.002770878 -0.001656584 17 1 0.000120633 0.000340507 0.000459539 18 1 -0.000942506 0.000945162 0.000832767 19 6 0.007115842 0.003209524 0.001038827 20 1 -0.002782919 0.000224454 0.000384721 21 1 0.001020778 -0.000446628 0.000265688 22 6 -0.003871304 -0.003023833 -0.003157290 23 1 0.000600540 0.000793303 -0.001066584 24 1 -0.001522128 0.000546365 0.000166764 25 6 0.005714059 0.001623764 0.000931881 26 1 -0.001232875 -0.001781426 0.000304750 27 1 0.000250308 0.001069487 0.000477437 28 6 -0.001965073 -0.004043638 -0.000231669 29 1 0.000280857 -0.001288066 0.000637719 30 1 0.000690357 0.002287950 0.000564266 31 6 -0.000965441 0.003637702 0.002895611 32 6 -0.000075449 -0.000705227 0.000294513 33 6 0.000128535 0.000367334 -0.001780357 34 6 -0.001739065 0.000758946 -0.001256494 35 1 0.000703271 0.000261444 0.000115065 36 6 -0.000326740 0.000022294 0.001208351 37 1 0.000230404 -0.000027827 0.000298029 38 6 -0.001347347 -0.001131775 -0.001149758 39 1 0.000185135 -0.000211028 -0.000287331 40 1 0.000597346 0.000399187 -0.000057535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115842 RMS 0.001757771 Leave Link 716 at Tue Nov 10 14:51:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003806723 RMS 0.000974921 Search for a local minimum. Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97492D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -3.53D-03 DEPred=-3.50D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.35D+00 DXNew= 5.0454D+00 4.0352D+00 Trust test= 1.01D+00 RLast= 1.35D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00162 0.00271 0.00342 0.00491 Eigenvalues --- 0.00652 0.00972 0.01059 0.01660 0.01672 Eigenvalues --- 0.01779 0.01883 0.01982 0.02112 0.02243 Eigenvalues --- 0.02340 0.02436 0.02707 0.03174 0.03418 Eigenvalues --- 0.03449 0.03608 0.03727 0.04031 0.04413 Eigenvalues --- 0.04535 0.04608 0.04696 0.04728 0.04788 Eigenvalues --- 0.04915 0.05024 0.05180 0.05228 0.05808 Eigenvalues --- 0.06169 0.06541 0.07762 0.08104 0.08206 Eigenvalues --- 0.08348 0.08400 0.08470 0.08561 0.08738 Eigenvalues --- 0.08889 0.08903 0.09104 0.09337 0.10035 Eigenvalues --- 0.12048 0.12165 0.12374 0.12478 0.12613 Eigenvalues --- 0.12885 0.13542 0.14208 0.15946 0.15964 Eigenvalues --- 0.15995 0.16053 0.16588 0.19989 0.20824 Eigenvalues --- 0.21208 0.22000 0.22101 0.22874 0.23165 Eigenvalues --- 0.23521 0.24628 0.25018 0.26313 0.27331 Eigenvalues --- 0.27670 0.28123 0.28309 0.29526 0.30079 Eigenvalues --- 0.32108 0.32451 0.35884 0.36613 0.37000 Eigenvalues --- 0.37091 0.37161 0.37182 0.37216 0.37227 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37233 0.37256 Eigenvalues --- 0.37270 0.37355 0.37402 0.37530 0.37888 Eigenvalues --- 0.39440 0.39869 0.42091 0.44711 0.45645 Eigenvalues --- 0.46925 0.49166 0.53368 0.589881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.99795874D-03 EMin= 8.86605951D-04 Quartic linear search produced a step of 0.26555. Iteration 1 RMS(Cart)= 0.09491833 RMS(Int)= 0.00384836 Iteration 2 RMS(Cart)= 0.00577438 RMS(Int)= 0.00116825 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00116822 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11955 0.00145 0.00104 0.00515 0.00619 2.12574 R2 2.11876 0.00119 -0.00033 0.00510 0.00478 2.12354 R3 2.88646 -0.00088 -0.00037 -0.00979 -0.00921 2.87725 R4 2.78539 0.00020 -0.00126 -0.00545 -0.00648 2.77891 R5 2.12038 0.00009 -0.00072 0.00077 0.00006 2.12043 R6 2.11982 0.00032 0.00051 0.00450 0.00500 2.12483 R7 2.87993 -0.00156 -0.00018 -0.00343 -0.00310 2.87684 R8 2.11686 0.00094 0.00095 0.00556 0.00651 2.12337 R9 2.12272 -0.00008 0.00049 0.00313 0.00361 2.12634 R10 2.86025 0.00006 -0.00105 -0.00230 -0.00280 2.85746 R11 2.12439 -0.00045 0.00092 0.00425 0.00517 2.12956 R12 2.12102 0.00086 -0.00072 0.00031 -0.00041 2.12061 R13 2.87139 0.00202 0.00014 0.00656 0.00710 2.87849 R14 2.11276 0.00343 -0.00160 0.00252 0.00092 2.11368 R15 2.11763 0.00065 0.00088 0.00610 0.00698 2.12461 R16 2.87048 0.00144 0.00201 0.00061 0.00217 2.87265 R17 2.12252 0.00025 -0.00004 0.00024 0.00020 2.12271 R18 2.11685 0.00150 -0.00102 0.00197 0.00095 2.11780 R19 2.86613 -0.00054 0.00083 -0.00923 -0.00890 2.85723 R20 2.11396 0.00196 -0.00013 0.00480 0.00468 2.11863 R21 2.12107 0.00046 -0.00051 0.00347 0.00296 2.12403 R22 2.88616 -0.00349 0.00135 -0.00123 -0.00022 2.88595 R23 2.12296 0.00052 0.00019 0.00406 0.00425 2.12721 R24 2.11609 0.00032 -0.00155 0.00267 0.00112 2.11721 R25 2.86521 0.00153 0.00020 0.01580 0.01505 2.88026 R26 2.11426 0.00191 -0.00040 0.00877 0.00837 2.12263 R27 2.12430 0.00046 -0.00105 0.00067 -0.00038 2.12392 R28 2.86867 0.00248 0.00062 0.01580 0.01590 2.88457 R29 2.12259 0.00097 -0.00122 0.00325 0.00203 2.12461 R30 2.11795 0.00234 0.00008 0.00759 0.00767 2.12562 R31 2.78614 0.00145 -0.00082 0.00157 0.00070 2.78684 R32 2.64997 0.00122 -0.00112 0.00084 -0.00033 2.64964 R33 2.65064 0.00022 0.00081 0.00135 0.00221 2.65285 R34 2.62854 0.00232 -0.00042 0.00245 0.00226 2.63079 R35 2.03239 0.00026 0.00031 0.00150 0.00182 2.03421 R36 2.63332 0.00079 0.00029 0.00198 0.00213 2.63545 R37 2.03331 0.00009 0.00019 0.00049 0.00068 2.03400 R38 2.65226 -0.00052 -0.00011 -0.00257 -0.00241 2.64985 R39 2.03261 0.00023 0.00018 0.00094 0.00112 2.03372 R40 2.64650 0.00172 -0.00018 0.00535 0.00499 2.65149 R41 2.03352 -0.00005 -0.00017 -0.00058 -0.00075 2.03277 A1 1.86808 0.00016 0.00050 0.00051 0.00087 1.86895 A2 1.90097 -0.00087 -0.00046 -0.00225 -0.00261 1.89836 A3 1.91616 0.00027 -0.00070 0.00384 0.00326 1.91942 A4 1.89726 0.00016 0.00041 -0.00197 -0.00106 1.89620 A5 1.93284 -0.00116 -0.00117 -0.00739 -0.00804 1.92480 A6 1.94656 0.00139 0.00139 0.00700 0.00731 1.95387 A7 1.89728 0.00005 0.00273 -0.00390 -0.00066 1.89663 A8 1.87164 0.00151 -0.00073 0.00454 0.00407 1.87571 A9 2.00971 -0.00250 -0.00324 -0.00655 -0.01106 1.99865 A10 1.87340 -0.00076 0.00099 -0.00134 -0.00055 1.87285 A11 1.90464 0.00144 -0.00039 0.00285 0.00262 1.90726 A12 1.90248 0.00032 0.00092 0.00466 0.00613 1.90861 A13 1.92337 0.00133 0.00043 0.00320 0.00281 1.92618 A14 1.90303 0.00049 -0.00039 0.00140 0.00140 1.90442 A15 1.95842 -0.00214 -0.00065 0.00025 0.00027 1.95869 A16 1.86368 -0.00043 0.00150 0.00213 0.00374 1.86742 A17 1.92466 -0.00052 0.00038 -0.01248 -0.01214 1.91251 A18 1.88776 0.00137 -0.00121 0.00581 0.00426 1.89202 A19 1.94375 -0.00381 -0.00021 -0.02135 -0.02137 1.92238 A20 1.88953 -0.00008 0.00044 0.00038 0.00102 1.89055 A21 1.98285 0.00176 -0.00530 -0.00683 -0.01247 1.97038 A22 1.85597 0.00055 0.00006 0.00107 0.00083 1.85680 A23 1.88578 0.00254 0.00538 0.02405 0.02886 1.91465 A24 1.90143 -0.00103 -0.00005 0.00343 0.00395 1.90539 A25 1.87782 -0.00049 -0.00009 0.00816 0.00970 1.88752 A26 1.90759 0.00049 -0.00148 0.00622 0.00587 1.91346 A27 1.98856 0.00161 -0.00153 -0.00052 -0.00662 1.98194 A28 1.87042 -0.00002 0.00053 -0.00517 -0.00537 1.86505 A29 1.88957 -0.00089 0.00066 -0.00554 -0.00348 1.88609 A30 1.92556 -0.00079 0.00202 -0.00336 -0.00002 1.92554 A31 1.88852 0.00033 0.00088 0.00714 0.00925 1.89777 A32 1.93482 -0.00176 -0.00058 -0.00172 -0.00317 1.93165 A33 1.97142 0.00242 -0.00006 -0.00689 -0.00762 1.96380 A34 1.87233 0.00015 0.00062 0.00148 0.00199 1.87432 A35 1.89581 -0.00143 0.00168 -0.00093 0.00126 1.89707 A36 1.89798 0.00018 -0.00239 0.00135 -0.00116 1.89683 A37 1.92825 -0.00156 -0.00483 -0.02622 -0.03190 1.89634 A38 1.89457 0.00032 0.00272 0.00120 0.00411 1.89868 A39 1.95684 0.00112 0.00191 0.00880 0.01162 1.96846 A40 1.85969 0.00056 0.00272 0.00457 0.00741 1.86710 A41 1.91854 0.00006 -0.00522 0.01441 0.00790 1.92643 A42 1.90307 -0.00051 0.00311 -0.00290 0.00084 1.90391 A43 1.89282 -0.00063 0.00255 -0.00508 -0.00020 1.89262 A44 1.93698 -0.00063 0.00633 -0.02280 -0.01453 1.92245 A45 1.98129 0.00064 -0.01702 0.03076 0.00562 1.98690 A46 1.86150 0.00028 0.00289 0.00084 0.00250 1.86400 A47 1.86594 0.00062 0.00591 0.01388 0.02259 1.88853 A48 1.91980 -0.00025 0.00084 -0.01761 -0.01477 1.90503 A49 1.89684 -0.00004 -0.00201 -0.01034 -0.01154 1.88529 A50 1.88555 0.00129 0.00603 0.00287 0.01173 1.89727 A51 2.00081 -0.00097 -0.01151 0.02918 0.01179 2.01260 A52 1.85471 0.00023 0.00244 0.00190 0.00343 1.85815 A53 1.93369 -0.00008 0.00344 -0.01503 -0.01028 1.92340 A54 1.88607 -0.00031 0.00294 -0.00988 -0.00503 1.88104 A55 1.90797 -0.00095 0.00194 -0.00810 -0.00439 1.90358 A56 1.90212 -0.00106 0.00083 -0.00694 -0.00478 1.89734 A57 1.95670 0.00255 -0.00750 0.02959 0.01647 1.97317 A58 1.86411 0.00048 0.00154 -0.00532 -0.00457 1.85954 A59 1.91065 0.00034 0.00301 -0.00553 0.00029 1.91094 A60 1.91994 -0.00146 0.00069 -0.00543 -0.00418 1.91576 A61 2.11574 0.00052 -0.00301 -0.00601 -0.00807 2.10767 A62 2.08444 0.00050 0.00229 0.00742 0.00860 2.09304 A63 2.08123 -0.00107 0.00057 -0.00150 -0.00087 2.08036 A64 2.09678 0.00057 -0.00024 0.00285 0.00217 2.09895 A65 2.10329 -0.00095 -0.00072 -0.00902 -0.00951 2.09377 A66 2.08172 0.00037 0.00106 0.00581 0.00703 2.08874 A67 2.09897 0.00041 0.00017 0.00068 0.00082 2.09979 A68 2.09547 -0.00053 0.00025 -0.00117 -0.00092 2.09456 A69 2.08603 0.00013 -0.00039 0.00127 0.00080 2.08683 A70 2.09865 0.00034 0.00067 0.00164 0.00223 2.10088 A71 2.08959 -0.00024 -0.00018 -0.00009 -0.00030 2.08929 A72 2.09349 -0.00011 -0.00037 -0.00095 -0.00133 2.09216 A73 2.09554 0.00091 -0.00045 0.00225 0.00154 2.09708 A74 2.09817 -0.00105 0.00029 -0.00435 -0.00399 2.09418 A75 2.08747 0.00013 0.00050 0.00197 0.00258 2.09005 A76 2.09785 0.00001 -0.00240 -0.00445 -0.00701 2.09084 A77 2.09415 0.00115 0.00268 0.00780 0.01049 2.10464 A78 2.08354 -0.00114 0.00052 -0.00182 -0.00143 2.08211 D1 2.69493 -0.00015 -0.00732 -0.00050 -0.00764 2.68729 D2 0.67467 -0.00008 -0.00948 0.00066 -0.00880 0.66587 D3 -1.44567 0.00002 -0.00798 -0.00442 -0.01244 -1.45811 D4 0.66525 0.00005 -0.00790 0.00121 -0.00667 0.65858 D5 -1.35501 0.00013 -0.01005 0.00237 -0.00784 -1.36284 D6 2.80783 0.00022 -0.00855 -0.00271 -0.01147 2.79636 D7 -1.47071 0.00049 -0.00762 0.00728 -0.00059 -1.47130 D8 2.79223 0.00056 -0.00977 0.00844 -0.00176 2.79047 D9 0.67188 0.00066 -0.00827 0.00337 -0.00540 0.66648 D10 0.13000 0.00053 0.00342 0.02935 0.03295 0.16295 D11 3.13823 0.00062 0.00981 0.04246 0.05199 -3.09296 D12 2.18912 0.00019 0.00289 0.02786 0.03114 2.22026 D13 -1.08584 0.00027 0.00928 0.04097 0.05018 -1.03565 D14 -1.97869 0.00054 0.00356 0.02501 0.02919 -1.94950 D15 1.02954 0.00062 0.00995 0.03813 0.04823 1.07777 D16 0.12192 -0.00016 -0.01573 -0.00296 -0.01885 0.10307 D17 2.16216 0.00037 -0.01389 0.00228 -0.01187 2.15029 D18 -2.03010 0.00106 -0.01608 0.01064 -0.00543 -2.03553 D19 2.26057 -0.00075 -0.01475 -0.01052 -0.02550 2.23507 D20 -1.98238 -0.00022 -0.01292 -0.00529 -0.01852 -2.00089 D21 0.10855 0.00047 -0.01511 0.00308 -0.01207 0.09648 D22 -1.98163 -0.00067 -0.01327 -0.00789 -0.02118 -2.00281 D23 0.05861 -0.00014 -0.01143 -0.00266 -0.01420 0.04441 D24 2.14953 0.00055 -0.01362 0.00571 -0.00775 2.14178 D25 0.84117 -0.00127 -0.00863 -0.02328 -0.03254 0.80864 D26 -1.19328 0.00025 -0.00885 -0.01276 -0.02226 -1.21554 D27 2.97539 0.00047 -0.00560 -0.01295 -0.01993 2.95546 D28 -1.31013 -0.00109 -0.00901 -0.01848 -0.02755 -1.33768 D29 2.93860 0.00043 -0.00923 -0.00795 -0.01727 2.92133 D30 0.82409 0.00065 -0.00598 -0.00815 -0.01494 0.80914 D31 2.94098 -0.00108 -0.01034 -0.01752 -0.02778 2.91320 D32 0.90652 0.00045 -0.01056 -0.00699 -0.01750 0.88902 D33 -1.20799 0.00066 -0.00730 -0.00718 -0.01517 -1.22317 D34 2.52432 0.00068 -0.00273 -0.07197 -0.07396 2.45036 D35 0.49895 0.00071 -0.00253 -0.07356 -0.07606 0.42288 D36 -1.66395 0.00022 -0.00292 -0.07359 -0.07576 -1.73971 D37 -1.59290 -0.00112 -0.00256 -0.08624 -0.08881 -1.68171 D38 2.66491 -0.00108 -0.00236 -0.08783 -0.09091 2.57400 D39 0.50202 -0.00158 -0.00275 -0.08785 -0.09061 0.41141 D40 0.41649 0.00035 0.00030 -0.07040 -0.06986 0.34662 D41 -1.60889 0.00039 0.00050 -0.07199 -0.07196 -1.68085 D42 2.51140 -0.00011 0.00011 -0.07202 -0.07166 2.43974 D43 -2.40151 0.00113 0.03389 0.04961 0.08320 -2.31831 D44 -0.35287 0.00051 0.03484 0.05471 0.08936 -0.26351 D45 1.78226 0.00118 0.03124 0.05023 0.08013 1.86240 D46 -0.31322 0.00091 0.03327 0.05573 0.08884 -0.22438 D47 1.73541 0.00029 0.03421 0.06082 0.09500 1.83042 D48 -2.41263 0.00095 0.03061 0.05635 0.08577 -2.32686 D49 1.72851 -0.00008 0.03540 0.04439 0.08035 1.80887 D50 -2.50604 -0.00070 0.03634 0.04949 0.08651 -2.41953 D51 -0.37090 -0.00003 0.03274 0.04501 0.07728 -0.29362 D52 -1.21077 0.00094 0.00095 0.04889 0.05117 -1.15960 D53 0.82245 0.00093 0.00315 0.04039 0.04473 0.86717 D54 2.92586 0.00120 0.00994 0.04311 0.05603 2.98190 D55 2.97717 -0.00003 -0.00125 0.04491 0.04353 3.02070 D56 -1.27279 -0.00005 0.00095 0.03641 0.03708 -1.23571 D57 0.83062 0.00023 0.00774 0.03913 0.04839 0.87902 D58 0.94485 0.00048 -0.00161 0.04293 0.04110 0.98596 D59 2.97808 0.00046 0.00059 0.03443 0.03466 3.01273 D60 -1.20169 0.00074 0.00738 0.03715 0.04597 -1.15573 D61 -2.15018 0.00010 0.05680 0.08298 0.13803 -2.01215 D62 -0.11087 -0.00030 0.06516 0.06801 0.13276 0.02189 D63 2.06197 -0.00064 0.05823 0.05002 0.10612 2.16809 D64 1.98098 0.00128 0.06555 0.10013 0.16529 2.14627 D65 -2.26289 0.00088 0.07392 0.08515 0.16002 -2.10287 D66 -0.09005 0.00054 0.06698 0.06716 0.13337 0.04332 D67 -0.05170 0.00087 0.06339 0.08814 0.15130 0.09959 D68 1.98761 0.00047 0.07175 0.07317 0.14603 2.13364 D69 -2.12273 0.00012 0.06482 0.05518 0.11938 -2.00335 D70 0.88030 -0.00061 -0.08512 -0.00103 -0.08605 0.79426 D71 2.88570 0.00032 -0.08014 -0.00264 -0.08192 2.80378 D72 -1.29374 0.00023 -0.07932 0.00575 -0.07188 -1.36561 D73 -1.20612 -0.00062 -0.08220 -0.02239 -0.10486 -1.31098 D74 0.79928 0.00031 -0.07723 -0.02400 -0.10073 0.69855 D75 2.90302 0.00022 -0.07640 -0.01561 -0.09069 2.81233 D76 3.06239 -0.00116 -0.08914 -0.02201 -0.11245 2.94995 D77 -1.21539 -0.00023 -0.08417 -0.02361 -0.10832 -1.32371 D78 0.88835 -0.00032 -0.08334 -0.01522 -0.09828 0.79007 D79 -2.75162 -0.00090 0.02462 -0.10041 -0.07777 -2.82938 D80 -0.72010 -0.00145 0.02799 -0.11521 -0.08829 -0.80839 D81 1.40958 -0.00235 0.02441 -0.10738 -0.08603 1.32355 D82 1.37713 -0.00005 0.03347 -0.09669 -0.06300 1.31413 D83 -2.87454 -0.00060 0.03683 -0.11148 -0.07352 -2.94806 D84 -0.74486 -0.00150 0.03325 -0.10365 -0.07126 -0.81612 D85 -0.64816 -0.00010 0.02708 -0.08497 -0.05866 -0.70682 D86 1.38336 -0.00066 0.03044 -0.09977 -0.06918 1.31418 D87 -2.77014 -0.00156 0.02687 -0.09193 -0.06692 -2.83707 D88 0.84047 0.00051 0.02868 0.06980 0.09870 0.93916 D89 -2.23651 0.00137 0.03168 0.07146 0.10461 -2.13190 D90 -1.27998 -0.00020 0.02908 0.06426 0.09303 -1.18696 D91 1.92622 0.00065 0.03207 0.06593 0.09894 2.02516 D92 2.95995 -0.00013 0.02508 0.07714 0.10081 3.06076 D93 -0.11703 0.00072 0.02808 0.07880 0.10672 -0.01031 D94 -2.95011 0.00060 -0.00251 -0.01288 -0.01349 -2.96360 D95 0.13423 0.00042 -0.00042 -0.02002 -0.01932 0.11491 D96 0.12699 -0.00020 -0.00545 -0.01421 -0.01902 0.10797 D97 -3.07186 -0.00038 -0.00336 -0.02135 -0.02485 -3.09670 D98 2.95631 -0.00057 0.00017 0.02141 0.01957 2.97587 D99 -0.10578 -0.00056 -0.00028 0.00992 0.00853 -0.09725 D100 -0.12196 0.00021 0.00322 0.02321 0.02566 -0.09630 D101 3.09914 0.00022 0.00277 0.01173 0.01463 3.11376 D102 -0.01465 0.00011 0.00099 -0.01105 -0.01002 -0.02468 D103 3.06887 -0.00006 0.00335 0.00094 0.00361 3.07248 D104 -3.09970 0.00033 -0.00101 -0.00351 -0.00366 -3.10337 D105 -0.01618 0.00017 0.00136 0.00847 0.00997 -0.00621 D106 0.00435 -0.00007 0.00340 -0.00653 -0.00305 0.00130 D107 -3.06887 0.00008 -0.00161 -0.00442 -0.00535 -3.07422 D108 3.06686 -0.00011 0.00388 0.00478 0.00786 3.07472 D109 -0.00635 0.00005 -0.00114 0.00690 0.00556 -0.00080 D110 2.90572 0.00029 0.01216 0.04143 0.05227 2.95800 D111 -0.10331 0.00003 0.00561 0.02765 0.03256 -0.07076 D112 -0.17767 0.00046 0.00978 0.02938 0.03859 -0.13909 D113 3.09647 0.00020 0.00324 0.01561 0.01887 3.11534 D114 -2.90102 -0.00016 -0.01395 -0.03157 -0.04452 -2.94554 D115 0.10830 0.00000 -0.00788 -0.01877 -0.02600 0.08230 D116 0.17261 -0.00037 -0.00897 -0.03392 -0.04248 0.13013 D117 -3.10125 -0.00020 -0.00291 -0.02112 -0.02396 -3.12521 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.548843 0.001800 NO RMS Displacement 0.094007 0.001200 NO Predicted change in Energy=-2.397796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:51:15 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.425234 1.454128 1.764360 2 1 0 -0.544201 0.349954 1.585389 3 1 0 -1.407439 1.832452 2.157942 4 6 0 -0.137885 2.137765 0.434585 5 1 0 -0.482245 3.203876 0.497011 6 1 0 -0.764190 1.629275 -0.348665 7 6 0 1.323939 2.105762 0.010775 8 1 0 1.923788 1.476769 0.722891 9 1 0 1.403416 1.622296 -1.002161 10 6 0 1.925701 3.490457 -0.072590 11 1 0 1.652880 4.087950 0.843110 12 1 0 1.465659 4.022949 -0.946715 13 6 0 3.439573 3.469595 -0.239886 14 1 0 3.721336 4.275438 -0.962589 15 1 0 3.755343 2.493702 -0.700281 16 6 0 4.197344 3.712023 1.055430 17 1 0 4.999112 4.475819 0.866836 18 1 0 3.515293 4.129266 1.840713 19 6 0 4.842596 2.454667 1.592820 20 1 0 4.034961 1.740253 1.899865 21 1 0 5.419553 1.961234 0.763966 22 6 0 5.784669 2.727271 2.763485 23 1 0 6.831292 2.458163 2.448374 24 1 0 5.790953 3.820794 3.007235 25 6 0 5.448127 1.936364 4.022173 26 1 0 5.247670 0.872943 3.721114 27 1 0 6.354222 1.913863 4.686782 28 6 0 4.281756 2.480740 4.842708 29 1 0 4.326645 2.045640 5.878426 30 1 0 4.408600 3.592578 4.956598 31 6 0 2.966948 2.187693 4.242510 32 6 0 2.607940 0.874160 3.908286 33 6 0 2.093546 3.238944 3.921930 34 6 0 1.463518 0.629955 3.154122 35 1 0 3.248734 0.054685 4.185062 36 6 0 0.939563 2.993292 3.178324 37 1 0 2.344144 4.249381 4.195307 38 6 0 0.643059 1.691591 2.746623 39 1 0 1.230712 -0.375300 2.848393 40 1 0 0.306343 3.811003 2.882526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124893 0.000000 3 H 1.123727 1.808535 0.000000 4 C 1.522573 2.164650 2.162161 0.000000 5 H 2.161260 3.055041 2.344244 1.122085 0.000000 6 H 2.147194 2.329297 2.595791 1.124411 1.809428 7 C 2.561111 3.008690 3.485032 1.522356 2.169004 8 H 2.569645 2.846855 3.644579 2.184154 2.970339 9 H 3.320524 3.479581 4.234539 2.169229 2.881775 10 C 3.612190 4.325745 4.339824 2.519006 2.490939 11 H 3.479121 4.398950 4.022637 2.678984 2.336692 12 H 4.186197 4.893055 4.763598 2.834301 2.559210 13 C 4.797483 5.379056 5.650074 3.876453 3.999284 14 H 5.708772 6.332173 6.481529 4.627670 4.576982 15 H 4.963104 5.320340 5.938098 4.070852 4.460382 16 C 5.193159 5.836661 6.013477 4.653810 4.740105 17 H 6.273731 6.947474 7.049698 5.660572 5.639139 18 H 4.763397 5.552286 5.441441 4.391922 4.317661 19 C 5.364750 5.783378 6.306303 5.123195 5.487809 20 H 4.471417 4.795889 5.449296 4.440462 4.951297 21 H 5.951427 6.231959 6.969044 5.569988 6.037105 22 C 6.417324 6.862517 7.272812 6.391239 6.681188 23 H 7.357523 7.719274 8.267561 7.261366 7.606033 24 H 6.766597 7.362238 7.516092 6.678490 6.784896 25 C 6.310835 6.660525 7.105275 6.641903 7.014461 26 H 6.028972 6.195208 6.903234 6.434691 6.975673 27 H 7.396820 7.723516 8.163642 7.763940 8.121305 28 C 5.717160 6.200019 6.324175 6.251592 6.488737 29 H 6.313144 6.710488 6.838653 7.041017 7.309348 30 H 6.174894 6.812481 6.690055 6.575379 6.630186 31 C 4.264534 4.771346 4.858692 4.913530 5.192141 32 C 3.759378 3.950523 4.483893 4.604655 5.158838 33 C 3.766289 4.556687 4.164946 4.284093 4.285557 34 C 2.485575 2.563252 3.268145 3.497694 4.179869 35 H 4.616956 4.607802 5.380485 5.465756 6.118769 36 C 2.496196 3.424359 2.810187 3.069352 3.042256 37 H 4.625192 5.509967 4.905790 4.976185 4.770634 38 C 1.470538 2.134957 2.137973 2.480819 2.934974 39 H 2.695198 2.295972 3.508666 3.743664 4.612345 40 H 2.709310 3.792737 2.716014 2.998246 2.584793 6 7 8 9 10 6 H 0.000000 7 C 2.171755 0.000000 8 H 2.897708 1.123637 0.000000 9 H 2.263983 1.125209 1.807697 0.000000 10 C 3.282641 1.512100 2.165117 2.151025 0.000000 11 H 3.647964 2.174868 2.627948 3.089775 1.126914 12 H 3.325593 2.147668 3.079042 2.402100 1.122177 13 C 4.590232 2.529580 2.682517 2.852982 1.523230 14 H 5.243951 3.376750 3.728882 3.523277 2.152347 15 H 4.614872 2.562777 2.532620 2.526270 2.176030 16 C 5.561127 3.453670 3.205620 4.050515 2.545954 17 H 6.541858 4.456109 4.297981 4.956286 3.361445 18 H 5.418238 3.499325 3.289096 4.338992 2.568191 19 C 5.990550 3.873700 3.198828 4.388021 3.514930 20 H 5.300948 3.324439 2.431408 3.919272 3.376799 21 H 6.291806 4.166802 3.529414 4.400391 3.904529 22 C 7.333391 5.278428 4.542486 5.881873 4.849475 23 H 8.136451 6.032994 5.293772 6.485885 5.611213 24 H 7.683405 5.645734 5.066324 6.337123 4.953243 25 C 7.602066 5.755774 4.849480 6.457728 5.620478 26 H 7.299150 5.539144 4.516873 6.135890 5.681465 27 H 8.724019 6.870635 5.960892 7.547156 6.689475 28 C 7.289507 5.677752 4.851893 6.571473 5.543525 29 H 8.053982 6.591600 5.716369 7.487788 6.577737 30 H 7.665385 6.015556 5.345579 6.958444 5.609630 31 C 5.942399 4.540239 3.739160 5.501898 4.626173 32 C 5.482981 4.284401 3.313298 5.111073 4.812258 33 C 5.384763 4.144095 3.656218 5.228431 4.005948 34 C 4.269759 3.475359 2.615307 4.273528 4.336791 35 H 6.256003 5.033530 3.970445 5.724498 5.628725 36 C 4.147646 3.311920 3.049211 4.423939 3.433377 37 H 6.097079 4.811052 4.463379 5.899171 4.354998 38 C 3.400741 2.849561 2.404560 3.825745 3.581767 39 H 4.268388 3.770469 2.903149 4.341311 4.894817 40 H 4.043089 3.491461 3.567744 4.591818 3.384934 11 12 13 14 15 11 H 0.000000 12 H 1.800764 0.000000 13 C 2.178879 2.168442 0.000000 14 H 2.752128 2.269819 1.118513 0.000000 15 H 3.056802 2.764413 1.124296 1.801262 0.000000 16 C 2.580833 3.401082 1.520142 2.148585 2.182245 17 H 3.368720 3.997418 2.160899 2.240460 2.816311 18 H 2.113173 3.461511 2.183985 2.814662 3.031393 19 C 3.661143 4.506934 2.521382 3.332048 2.538101 20 H 3.507524 4.462626 2.814897 3.836556 2.721513 21 H 4.326316 4.776021 2.683877 3.349697 2.279723 22 C 4.755099 5.839368 3.882108 4.531864 4.021243 23 H 5.661187 6.539511 4.444491 4.960744 4.401904 24 H 4.677441 5.863681 4.024441 4.499946 4.432895 25 C 5.398117 6.701025 4.954820 5.770695 5.047546 26 H 5.616199 6.783419 5.069649 5.986964 4.939903 27 H 6.450046 7.751296 5.931909 6.665172 6.009230 28 C 5.048851 6.620138 5.245938 6.102170 5.567945 29 H 6.055944 7.660127 6.344154 7.220657 6.618651 30 H 4.975959 6.610237 5.287493 5.997950 5.799531 31 C 4.110191 5.705269 4.685992 5.658695 5.014618 32 C 4.542674 5.898365 4.963389 6.044316 5.017803 33 C 3.223992 4.971178 4.380148 5.251908 4.968077 34 C 4.163456 5.322526 4.846405 5.944291 4.856176 35 H 5.475639 6.727675 5.592691 6.673561 5.483798 36 C 2.675877 4.284031 4.261581 5.150661 4.818899 37 H 3.426533 5.221437 4.634541 5.338654 5.388940 38 C 3.222676 4.444395 4.461056 5.469032 4.712838 39 H 4.911211 5.814004 5.403679 6.508161 5.215173 40 H 2.459487 4.006497 4.436569 5.163602 5.144647 16 17 18 19 20 16 C 0.000000 17 H 1.123292 0.000000 18 H 1.120694 1.808384 0.000000 19 C 1.511980 2.153278 2.151155 0.000000 20 H 2.151120 3.078971 2.445596 1.121133 0.000000 21 H 2.154996 2.551566 3.079927 1.123990 1.804492 22 C 2.531164 2.696627 2.822617 1.527177 2.186669 23 H 3.232668 3.151045 3.762671 2.164924 2.938661 24 H 2.522095 2.374316 2.575763 2.183175 2.939120 25 C 3.676818 4.075120 3.647387 2.556768 2.557282 26 H 4.033538 4.603195 4.140130 2.682456 2.353686 27 H 4.590449 4.794991 4.589950 3.485697 3.629879 28 C 3.983297 4.505829 3.509569 3.298028 3.044594 29 H 5.104395 5.610171 4.615509 4.335888 4.000911 30 H 3.908709 4.225514 3.285540 3.577456 3.593652 31 C 3.740980 4.556357 3.136721 3.257328 2.613205 32 C 4.326483 5.285837 3.961548 3.585119 2.611563 33 C 3.587003 4.393833 2.673107 3.687427 3.178665 34 C 4.623576 5.702874 4.263801 4.145529 3.068916 35 H 4.906178 5.798351 4.708422 3.875568 2.946425 36 C 3.954287 4.901102 3.116733 4.247070 3.575759 37 H 3.685367 4.263666 2.632514 4.029417 3.797847 38 C 4.424389 5.500975 3.874618 4.421500 3.496336 39 H 5.359275 6.454515 5.150325 4.757193 3.638555 40 H 4.299763 5.150443 3.388809 4.907197 4.376782 21 22 23 24 25 21 H 0.000000 22 C 2.172141 0.000000 23 H 2.253259 1.125671 0.000000 24 H 2.937372 1.120378 1.803163 0.000000 25 C 3.258427 1.524169 2.159228 2.167651 0.000000 26 H 3.155732 2.154983 2.576946 3.081332 1.123246 27 H 4.032907 2.164508 2.352516 2.602795 1.123931 28 C 4.266216 2.577342 3.497639 2.728073 1.526448 29 H 5.230609 3.506182 4.267165 3.679553 2.171483 30 H 4.611016 2.729847 3.667086 2.400624 2.167212 31 C 4.262255 3.227725 4.269102 3.488255 2.503589 32 C 4.355875 3.851779 4.741004 4.430138 3.034454 33 C 4.761050 3.902331 5.022671 3.853054 3.599996 34 C 4.809923 4.819095 5.714318 5.378636 4.282210 35 H 4.477865 3.948995 4.650539 4.694010 2.899064 36 C 5.192742 4.870103 5.960844 4.924430 4.707050 37 H 5.144692 4.025437 5.137581 3.670925 3.874885 38 C 5.178661 5.244909 6.242661 5.576938 4.977511 39 H 5.229782 5.511051 6.289279 6.199051 4.950569 40 H 5.835654 5.585759 6.677846 5.486036 5.590260 26 27 28 29 30 26 H 0.000000 27 H 1.800136 0.000000 28 C 2.185400 2.154247 0.000000 29 H 2.622499 2.355515 1.124295 0.000000 30 H 3.102720 2.583859 1.124830 1.802638 0.000000 31 C 2.683675 3.427242 1.474732 2.131942 2.135880 32 C 2.646358 3.965057 2.501181 2.864920 3.425074 33 C 3.948010 4.527052 2.492181 3.199779 2.560287 34 C 3.834101 5.283603 3.770834 4.198034 4.549677 35 H 2.209194 3.654083 2.717605 2.827238 3.802268 36 C 4.832213 5.723560 3.768705 4.434063 3.944061 37 H 4.478354 4.666574 2.702139 3.408764 2.296287 38 C 4.777264 6.035810 4.272756 4.847922 4.762042 39 H 4.296010 5.905108 4.630673 4.962545 5.503413 40 H 5.809659 6.590245 4.627723 5.315520 4.601956 31 32 33 34 35 31 C 0.000000 32 C 1.402128 0.000000 33 C 1.403827 2.420122 0.000000 34 C 2.423105 1.392156 2.791646 0.000000 35 H 2.152308 1.076458 3.397529 2.140273 0.000000 36 C 2.427297 2.794109 1.394622 2.420842 3.870556 37 H 2.154221 3.397659 1.076344 3.867791 4.291138 38 C 2.807892 2.424543 2.424781 1.402240 3.396779 39 H 3.395146 2.140392 3.867780 1.076200 2.458452 40 H 3.400517 3.869700 2.145159 3.395863 4.946129 36 37 38 39 40 36 C 0.000000 37 H 2.141229 0.000000 38 C 1.403106 3.396272 0.000000 39 H 3.397210 4.943843 2.151216 0.000000 40 H 1.075693 2.463372 2.150292 4.287279 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): 0.7227511 0.4760701 0.3375132 Leave Link 202 at Tue Nov 10 14:51:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:15 2009, MaxMem= 104857600 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= 558.004970761 ECS= 6.575181072 EG= 0.703717169 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.283869003 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 652.7237205113 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 Tue Nov 10 14:51:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:51:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:15 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.433408005631009E-02 DIIS: error= 1.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.433408005631009E-02 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 1.37D-02 EMaxC= 1.00D-01 BMatC= 8.75D-03 BMatP= 8.75D-03 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-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=1.97D-03 MaxDP=3.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.356886502216867E-01 Delta-E= -0.031354570165 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.356886502216867E-01 IErMin= 2 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 8.75D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 Coeff-Com: -0.582D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=2.39D-02 DE=-3.14D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.424446671065652E-01 Delta-E= -0.006756016885 Rises=F Damp=F DIIS: error= 9.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.424446671065652E-01 IErMin= 3 ErrMin= 9.02D-04 ErrMax= 9.02D-04 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 Coeff-Com: 0.186D+00-0.611D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.184D+00-0.605D+00 0.142D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=4.46D-03 DE=-6.76D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.426089363298843E-01 Delta-E= -0.000164269223 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.426089363298843E-01 IErMin= 4 ErrMin= 7.73D-05 ErrMax= 7.73D-05 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 2.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-01 0.277D+00-0.712D+00 0.152D+01 Coeff: -0.824D-01 0.277D+00-0.712D+00 0.152D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=4.67D-04 DE=-1.64D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.426124611549312E-01 Delta-E= -0.000003524825 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.426124611549312E-01 IErMin= 5 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01-0.734D-01 0.194D+00-0.534D+00 0.139D+01 Coeff: 0.218D-01-0.734D-01 0.194D+00-0.534D+00 0.139D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=8.72D-05 DE=-3.52D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.426126039787960E-01 Delta-E= -0.000000142824 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.426126039787960E-01 IErMin= 6 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.109D-01-0.298D-01 0.994D-01-0.428D+00 0.135D+01 Coeff: -0.324D-02 0.109D-01-0.298D-01 0.994D-01-0.428D+00 0.135D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.63D-05 DE=-1.43D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.426126162039964E-01 Delta-E= -0.000000012225 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.426126162039964E-01 IErMin= 7 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-03 0.147D-02-0.354D-02 0.217D-02 0.702D-01-0.619D+00 Coeff-Com: 0.155D+01 Coeff: -0.442D-03 0.147D-02-0.354D-02 0.217D-02 0.702D-01-0.619D+00 Coeff: 0.155D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.30D-05 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.426126196188079E-01 Delta-E= -0.000000003415 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.426126196188079E-01 IErMin= 8 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-03-0.242D-02 0.634D-02-0.171D-01 0.451D-01 0.567D-02 Coeff-Com: -0.710D+00 0.167D+01 Coeff: 0.722D-03-0.242D-02 0.634D-02-0.171D-01 0.451D-01 0.567D-02 Coeff: -0.710D+00 0.167D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=1.54D-05 DE=-3.41D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.426126206033359E-01 Delta-E= -0.000000000985 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.426126206033359E-01 IErMin= 9 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.530D-04 0.171D-03-0.670D-03 0.284D-02 0.801D-02 Coeff-Com: 0.111D-02-0.369D+00 0.136D+01 Coeff: 0.144D-04-0.530D-04 0.171D-03-0.670D-03 0.284D-02 0.801D-02 Coeff: 0.111D-02-0.369D+00 0.136D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=5.58D-06 DE=-9.85D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.426126207219113E-01 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.426126207219113E-01 IErMin=10 ErrMin= 8.47D-08 ErrMax= 8.47D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-05 0.227D-04-0.682D-04 0.304D-03-0.172D-02 0.332D-02 Coeff-Com: 0.220D-01-0.445D-01-0.239D+00 0.126D+01 Coeff: -0.648D-05 0.227D-04-0.682D-04 0.304D-03-0.172D-02 0.332D-02 Coeff: 0.220D-01-0.445D-01-0.239D+00 0.126D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=1.41D-06 DE=-1.19D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.426126207325979E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.426126207325979E-01 IErMin=11 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-05 0.227D-04-0.583D-04 0.130D-03-0.224D-03 0.366D-03 Coeff-Com: -0.189D-02 0.868D-02 0.129D-01-0.290D+00 0.127D+01 Coeff: -0.683D-05 0.227D-04-0.583D-04 0.130D-03-0.224D-03 0.366D-03 Coeff: -0.189D-02 0.868D-02 0.129D-01-0.290D+00 0.127D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.85D-07 DE=-1.07D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.426126207325979E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.426126207325979E-01 IErMin=12 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-07 0.303D-06-0.819D-06 0.137D-04-0.938D-04 0.118D-03 Coeff-Com: 0.116D-02-0.473D-02-0.684D-03 0.809D-01-0.558D+00 0.148D+01 Coeff: -0.921D-07 0.303D-06-0.819D-06 0.137D-04-0.938D-04 0.118D-03 Coeff: 0.116D-02-0.473D-02-0.684D-03 0.809D-01-0.558D+00 0.148D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.66D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.02D-09 MaxDP=1.66D-07 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.426126207326E-01 A.U. after 13 cycles Convg = 0.8024D-08 -V/T = 0.9997 KE=-1.436789574535D+02 PE=-1.102396442708D+03 EE= 5.933090670295D+02 Leave Link 502 at Tue Nov 10 14:51:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:51:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:51:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:51:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.41381694D-02 5.86657330D-03-7.87373075D-02 Cartesian Forces: Max 0.018064745 RMS 0.005453330 Leave Link 716 at Tue Nov 10 14:51:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:51:16 2009, MaxMem= 104857600 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 203.2622632917 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 Tue Nov 10 14:51:16 2009, MaxMem= 104857600 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 5.556D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:51:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:51:17 2009, MaxMem= 104857600 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= -231.083789297072 Leave Link 401 at Tue Nov 10 14:51:18 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:51:19 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000404 CU -0.001421 UV -0.000392 TOTAL -230.772455 ITN= 1 MaxIt= 64 E= -230.7702376807 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7729897904 DE=-2.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7733500171 DE=-3.60D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7734138013 DE=-6.38D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7734263808 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7734310398 DE=-4.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7734322523 DE=-1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7734326864 DE=-4.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7734328630 DE=-1.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7734329448 DE=-8.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7734329859 DE=-4.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7734330075 DE=-2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7734330193 DE=-1.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7734330259 DE=-6.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7734330296 ( 1) 0.9382293 ( 3)-0.1542233 ( 31)-0.1481253 ( 17) 0.1386024 ( 13)-0.1158817 ( 36)-0.1118503 ( 64)-0.1113941 ( 60)-0.0420588 ( 29)-0.0415194 ( 101)-0.0391817 ( 67) 0.0337545 ( 69)-0.0336606 ( 42) 0.0333784 ( 11)-0.0330978 ( 40)-0.0328416 ( 14)-0.0327282 ( 78) 0.0317240 ( 105) 0.0264109 ( 142) 0.0258646 ( 135) 0.0143676 ( 171) 0.0141885 ( 57) 0.0136248 ( 53)-0.0134268 ( 160) 0.0123876 ( 50) 0.0111984 ( 51)-0.0109877 ( 91)-0.0109562 ( 84) 0.0107686 ( 145)-0.0103661 ( 116)-0.0101519 ( 163)-0.0098191 ( 98) 0.0093345 ( 133) 0.0089096 ( 131)-0.0075733 ( 110) 0.0075383 ( 55) 0.0071963 ( 46)-0.0071025 ( 146) 0.0070955 ( 122) 0.0070206 ( 126)-0.0062752 ( 93) 0.0062416 ( 82)-0.0058118 ( 121) 0.0057919 ( 175)-0.0048791 ( 128)-0.0042183 ( 119) 0.0038930 ( 158) 0.0017998 ( 162) 0.0017797 ( 80) 0.0004202 ( 86) 0.0003617 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195873D+01 2 -0.300913D-06 0.189848D+01 3 -0.370337D-07 -0.295088D-07 0.189469D+01 4 -0.569127D-06 -0.483704D-06 0.210178D-06 0.106690D+00 5 0.321541D-06 -0.315805D-07 -0.538556D-07 -0.280463D-07 0.102778D+00 6 0.144711D-06 -0.212323D-06 -0.800627D-06 0.543868D-07 -0.373748D-06 6 6 0.386229D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:51:59 2009, MaxMem= 104857600 cpu: 39.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:51:59 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433522 TIMES. Leave Link 702 at Tue Nov 10 14:52:03 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876281 KCalc= 0 KAssym= 607528 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:52:15 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.90666618D-02 1.13237394D-02-7.71492880D-02 Cartesian Forces: Max 0.014938904 RMS 0.002786105 Leave Link 716 at Tue Nov 10 14:52:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:15 2009, MaxMem= 104857600 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= 85.947497596 ECS= 2.334608268 EG= 0.202940183 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.485046048 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 119.7694678825 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 Tue Nov 10 14:52:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:52:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.454206805087978E-01 DIIS: error= 5.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.454206805087978E-01 IErMin= 1 ErrMin= 5.34D-03 ErrMax= 5.34D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-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=2.08D-03 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.412406335016868E-01 Delta-E= -0.004180047007 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.412406335016868E-01 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: -0.527D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.151D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=8.06D-03 DE=-4.18D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.403839452718984E-01 Delta-E= -0.000856688230 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.403839452718984E-01 IErMin= 3 ErrMin= 3.74D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.198D+00-0.669D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.197D+00-0.667D+00 0.147D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=1.87D-03 DE=-8.57D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.403514437473831E-01 Delta-E= -0.000032501525 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.403514437473831E-01 IErMin= 4 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 5.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.353D+00-0.889D+00 0.164D+01 Coeff: -0.102D+00 0.353D+00-0.889D+00 0.164D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=3.60D-04 DE=-3.25D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.403499211385281E-01 Delta-E= -0.000001522609 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.403499211385281E-01 IErMin= 5 ErrMin= 7.70D-06 ErrMax= 7.70D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-01-0.944D-01 0.242D+00-0.524D+00 0.135D+01 Coeff: 0.272D-01-0.944D-01 0.242D+00-0.524D+00 0.135D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=8.07D-05 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.403498838926168E-01 Delta-E= -0.000000037246 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.403498838926168E-01 IErMin= 6 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.528D-01-0.136D+00 0.305D+00-0.943D+00 0.174D+01 Coeff: -0.152D-01 0.528D-01-0.136D+00 0.305D+00-0.943D+00 0.174D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=4.24D-05 DE=-3.72D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.403498749182631E-01 Delta-E= -0.000000008974 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.403498749182631E-01 IErMin= 7 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.740D-02 0.193D-01-0.469D-01 0.207D+00-0.103D+01 Coeff-Com: 0.186D+01 Coeff: 0.212D-02-0.740D-02 0.193D-01-0.469D-01 0.207D+00-0.103D+01 Coeff: 0.186D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=2.95D-05 DE=-8.97D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.403498724017197E-01 Delta-E= -0.000000002517 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.403498724017197E-01 IErMin= 8 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.642D-03 0.172D-02-0.390D-02 0.250D-02 0.208D+00 Coeff-Com: -0.662D+00 0.145D+01 Coeff: 0.179D-03-0.642D-03 0.172D-02-0.390D-02 0.250D-02 0.208D+00 Coeff: -0.662D+00 0.145D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=5.92D-06 DE=-2.52D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.403498722921114E-01 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 9.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.403498722921114E-01 IErMin= 9 ErrMin= 9.19D-08 ErrMax= 9.19D-08 EMaxC= 1.00D-01 BMatC= 6.66D-13 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.540D-03-0.142D-02 0.340D-02-0.922D-02-0.559D-01 Coeff-Com: 0.233D+00-0.708D+00 0.154D+01 Coeff: -0.154D-03 0.540D-03-0.142D-02 0.340D-02-0.922D-02-0.559D-01 Coeff: 0.233D+00-0.708D+00 0.154D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=8.79D-07 DE=-1.10D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.403498722871234E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.403498722871234E-01 IErMin=10 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 6.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.135D-03 0.356D-03-0.878D-03 0.241D-02 0.190D-01 Coeff-Com: -0.749D-01 0.222D+00-0.589D+00 0.142D+01 Coeff: 0.387D-04-0.135D-03 0.356D-03-0.878D-03 0.241D-02 0.190D-01 Coeff: -0.749D-01 0.222D+00-0.589D+00 0.142D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.40D-07 DE=-4.99D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.403498722868960E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.46D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.403498722868960E-01 IErMin=11 ErrMin= 4.46D-09 ErrMax= 4.46D-09 EMaxC= 1.00D-01 BMatC= 1.36D-15 BMatP= 2.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-05 0.316D-04-0.830D-04 0.215D-03-0.633D-03-0.537D-02 Coeff-Com: 0.212D-01-0.642D-01 0.182D+00-0.591D+00 0.146D+01 Coeff: -0.904D-05 0.316D-04-0.830D-04 0.215D-03-0.633D-03-0.537D-02 Coeff: 0.212D-01-0.642D-01 0.182D+00-0.591D+00 0.146D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=2.89D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.57D-09 MaxDP=2.89D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.403498722869E-01 A.U. after 12 cycles Convg = 0.5569D-08 -V/T = 1.0008 KE=-4.958905011579D+01 PE=-1.690424758604D+02 EE= 9.890240796594D+01 Leave Link 502 at Tue Nov 10 14:52:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.74592392D-02 1.37608863D-02-8.80457299D-02 Cartesian Forces: Max 0.028991785 RMS 0.007213825 Leave Link 716 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 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: 0.040349872287 ONIOM: gridpoint 2 method: high system: model energy: -230.773433029553 ONIOM: gridpoint 3 method: low system: real energy: -0.042612620733 ONIOM: extrapolated energy = -230.856395522572 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.57455920D-02 3.42942639D-03-6.78408656D-02 ONIOM: Dipole moment (Debye): X= 0.1671 Y= 0.0087 Z= -0.1724 Tot= 0.2403 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.57455920D-02 3.42942639D-03-6.78408656D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001271853 -0.000342834 -0.000491380 2 1 -0.000407230 0.000417374 0.000374143 3 1 -0.000143620 -0.000259115 0.000177163 4 6 0.000581824 0.000175452 -0.002683827 5 1 -0.000645494 0.000022763 -0.000200336 6 1 0.000781517 0.001694193 0.000353853 7 6 -0.002683499 -0.003847106 -0.001694050 8 1 -0.000002504 0.000345746 -0.001175330 9 1 0.000121424 -0.000159119 0.001764304 10 6 0.003615868 0.003795997 0.000769435 11 1 0.000197730 -0.002447540 -0.001381626 12 1 0.000268399 0.000610911 -0.000584924 13 6 -0.004692775 -0.001810814 0.002506895 14 1 0.000593099 0.001625659 -0.002251974 15 1 -0.000555056 0.001549786 0.000914904 16 6 0.001927688 0.000306872 -0.002145925 17 1 -0.000504152 0.000473503 0.000281678 18 1 -0.000608762 0.001251993 0.000815794 19 6 0.005450225 -0.002114887 0.003189131 20 1 -0.000406054 -0.001138692 0.001067562 21 1 0.000204190 -0.000216698 0.001405967 22 6 -0.005638357 -0.001519906 0.001449992 23 1 -0.001905800 0.000279238 0.001223645 24 1 -0.000389097 0.000527451 0.000172107 25 6 -0.000033846 -0.000114425 -0.003663019 26 1 -0.001207665 0.000382617 0.001606437 27 1 -0.000299372 0.001763175 -0.000645075 28 6 0.002223876 -0.000044462 -0.003075452 29 1 0.000480727 -0.001449796 -0.000647527 30 1 0.000696452 -0.000228855 0.000291439 31 6 0.001045709 0.002101780 0.000627782 32 6 0.001719660 -0.000524632 -0.000321177 33 6 0.000450442 -0.000282912 -0.001564359 34 6 -0.000680136 -0.000600571 0.001058164 35 1 -0.000087713 0.000342776 -0.000314082 36 6 0.000164004 -0.001228302 0.000702443 37 1 -0.000014234 -0.000261395 0.000073304 38 6 0.001538305 0.000610430 0.001776240 39 1 0.000210508 0.000079795 0.000134473 40 1 -0.000094430 0.000234553 0.000103210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638357 RMS 0.001547819 Leave Link 716 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006975423 RMS 0.001113558 Search for a local minimum. Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11136D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.04D-03 DEPred=-2.40D-03 R= 8.51D-01 SS= 1.41D+00 RLast= 7.41D-01 DXNew= 5.0454D+00 2.2215D+00 Trust test= 8.51D-01 RLast= 7.41D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00163 0.00274 0.00337 0.00485 Eigenvalues --- 0.00660 0.00985 0.01069 0.01641 0.01675 Eigenvalues --- 0.01794 0.01884 0.01976 0.02080 0.02258 Eigenvalues --- 0.02345 0.02438 0.02700 0.03180 0.03409 Eigenvalues --- 0.03500 0.03587 0.03991 0.04096 0.04433 Eigenvalues --- 0.04554 0.04644 0.04702 0.04749 0.04787 Eigenvalues --- 0.04936 0.05001 0.05155 0.05307 0.05880 Eigenvalues --- 0.06117 0.06499 0.08094 0.08132 0.08192 Eigenvalues --- 0.08277 0.08394 0.08450 0.08595 0.08711 Eigenvalues --- 0.08882 0.08935 0.09172 0.09482 0.09901 Eigenvalues --- 0.11899 0.12218 0.12372 0.12453 0.12746 Eigenvalues --- 0.12949 0.13500 0.13982 0.15945 0.15975 Eigenvalues --- 0.15993 0.16072 0.16555 0.20342 0.20647 Eigenvalues --- 0.21199 0.22012 0.22230 0.22936 0.23105 Eigenvalues --- 0.23857 0.24376 0.24978 0.26498 0.27354 Eigenvalues --- 0.27948 0.28165 0.28425 0.29902 0.31022 Eigenvalues --- 0.32110 0.33030 0.36539 0.36788 0.36985 Eigenvalues --- 0.37018 0.37158 0.37184 0.37220 0.37225 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37237 0.37257 Eigenvalues --- 0.37280 0.37353 0.37392 0.37712 0.38199 Eigenvalues --- 0.39871 0.40410 0.43742 0.45024 0.45440 Eigenvalues --- 0.47418 0.49286 0.52538 0.582051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.71236545D-03 EMin= 7.85515558D-04 Quartic linear search produced a step of 0.37796. Iteration 1 RMS(Cart)= 0.09592693 RMS(Int)= 0.00434443 Iteration 2 RMS(Cart)= 0.00688486 RMS(Int)= 0.00107488 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00107480 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00107480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12574 -0.00043 0.00234 -0.00336 -0.00102 2.12472 R2 2.12354 0.00010 0.00181 -0.00163 0.00018 2.12371 R3 2.87725 0.00270 -0.00348 0.00577 0.00310 2.88034 R4 2.77891 0.00368 -0.00245 0.01119 0.00923 2.78815 R5 2.12043 0.00021 0.00002 -0.00089 -0.00087 2.11956 R6 2.12483 -0.00145 0.00189 -0.00497 -0.00308 2.12175 R7 2.87684 -0.00130 -0.00117 -0.00601 -0.00689 2.86994 R8 2.12337 -0.00094 0.00246 -0.00496 -0.00250 2.12086 R9 2.12634 -0.00151 0.00137 -0.00486 -0.00349 2.12285 R10 2.85746 0.00266 -0.00106 0.01136 0.01051 2.86796 R11 2.12956 -0.00247 0.00195 -0.00756 -0.00560 2.12396 R12 2.12061 0.00064 -0.00015 -0.00015 -0.00031 2.12030 R13 2.87849 -0.00320 0.00268 -0.01122 -0.00842 2.87007 R14 2.11368 0.00278 0.00035 0.00349 0.00384 2.11752 R15 2.12461 -0.00188 0.00264 -0.00707 -0.00443 2.12018 R16 2.87265 0.00135 0.00082 -0.00724 -0.00707 2.86559 R17 2.12271 -0.00009 0.00008 -0.00260 -0.00253 2.12019 R18 2.11780 0.00141 0.00036 0.00198 0.00234 2.12015 R19 2.85723 0.00340 -0.00337 0.00252 -0.00128 2.85595 R20 2.11863 0.00131 0.00177 0.00274 0.00450 2.12314 R21 2.12403 -0.00084 0.00112 -0.00579 -0.00467 2.11936 R22 2.88595 -0.00555 -0.00008 -0.01529 -0.01597 2.86998 R23 2.12721 -0.00218 0.00161 -0.00919 -0.00759 2.11962 R24 2.11721 0.00055 0.00042 -0.00083 -0.00041 2.11680 R25 2.88026 -0.00698 0.00569 -0.02451 -0.01957 2.86069 R26 2.12263 -0.00058 0.00316 -0.00364 -0.00048 2.12215 R27 2.12392 -0.00066 -0.00014 -0.00448 -0.00463 2.11929 R28 2.88457 -0.00627 0.00601 -0.02004 -0.01450 2.87006 R29 2.12461 -0.00002 0.00077 -0.00232 -0.00156 2.12305 R30 2.12562 -0.00012 0.00290 -0.00357 -0.00067 2.12496 R31 2.78684 -0.00146 0.00026 -0.00421 -0.00365 2.78319 R32 2.64964 0.00044 -0.00012 0.00004 -0.00002 2.64962 R33 2.65285 -0.00081 0.00084 -0.00313 -0.00222 2.65063 R34 2.63079 0.00133 0.00085 0.00257 0.00372 2.63451 R35 2.03421 -0.00039 0.00069 -0.00117 -0.00048 2.03373 R36 2.63545 -0.00058 0.00081 -0.00217 -0.00128 2.63418 R37 2.03400 -0.00023 0.00026 -0.00093 -0.00067 2.03333 R38 2.64985 0.00129 -0.00091 0.00348 0.00280 2.65265 R39 2.03372 -0.00016 0.00042 -0.00073 -0.00031 2.03342 R40 2.65149 -0.00077 0.00188 -0.00321 -0.00131 2.65018 R41 2.03277 0.00021 -0.00028 0.00032 0.00004 2.03281 A1 1.86895 -0.00023 0.00033 -0.00661 -0.00646 1.86249 A2 1.89836 0.00024 -0.00099 0.00431 0.00372 1.90208 A3 1.91942 -0.00001 0.00123 -0.00167 -0.00023 1.91920 A4 1.89620 -0.00002 -0.00040 -0.00226 -0.00232 1.89387 A5 1.92480 -0.00026 -0.00304 -0.00069 -0.00320 1.92160 A6 1.95387 0.00027 0.00276 0.00641 0.00785 1.96172 A7 1.89663 0.00002 -0.00025 -0.00105 -0.00113 1.89549 A8 1.87571 0.00149 0.00154 0.00637 0.00843 1.88414 A9 1.99865 -0.00174 -0.00418 0.00143 -0.00387 1.99479 A10 1.87285 -0.00069 -0.00021 -0.00799 -0.00836 1.86449 A11 1.90726 0.00091 0.00099 0.00085 0.00202 1.90928 A12 1.90861 0.00006 0.00232 -0.00025 0.00251 1.91113 A13 1.92618 0.00058 0.00106 0.00137 0.00200 1.92819 A14 1.90442 0.00087 0.00053 0.00462 0.00573 1.91015 A15 1.95869 -0.00200 0.00010 -0.00446 -0.00470 1.95399 A16 1.86742 -0.00074 0.00141 -0.00778 -0.00640 1.86102 A17 1.91251 0.00013 -0.00459 -0.00059 -0.00524 1.90727 A18 1.89202 0.00123 0.00161 0.00680 0.00869 1.90070 A19 1.92238 -0.00105 -0.00808 0.00273 -0.00577 1.91661 A20 1.89055 0.00008 0.00039 0.00698 0.00787 1.89842 A21 1.97038 0.00099 -0.00471 -0.00168 -0.00643 1.96395 A22 1.85680 0.00041 0.00031 -0.00046 -0.00023 1.85657 A23 1.91465 -0.00015 0.01091 -0.00940 0.00095 1.91559 A24 1.90539 -0.00030 0.00149 0.00214 0.00411 1.90950 A25 1.88752 -0.00043 0.00367 0.00378 0.00901 1.89653 A26 1.91346 -0.00052 0.00222 -0.00245 0.00120 1.91466 A27 1.98194 0.00136 -0.00250 -0.00445 -0.01199 1.96995 A28 1.86505 0.00011 -0.00203 0.00089 -0.00193 1.86312 A29 1.88609 -0.00032 -0.00132 0.00402 0.00466 1.89075 A30 1.92554 -0.00026 -0.00001 -0.00124 -0.00018 1.92537 A31 1.89777 -0.00077 0.00349 0.00227 0.00736 1.90513 A32 1.93165 -0.00083 -0.00120 -0.00023 -0.00225 1.92940 A33 1.96380 0.00250 -0.00288 0.00093 -0.00332 1.96049 A34 1.87432 -0.00001 0.00075 -0.00613 -0.00559 1.86873 A35 1.89707 -0.00046 0.00048 0.00425 0.00523 1.90230 A36 1.89683 -0.00053 -0.00044 -0.00134 -0.00146 1.89537 A37 1.89634 0.00120 -0.01206 0.01255 0.00001 1.89635 A38 1.89868 0.00086 0.00155 0.00566 0.00721 1.90589 A39 1.96846 -0.00128 0.00439 -0.01980 -0.01463 1.95383 A40 1.86710 -0.00019 0.00280 -0.00239 0.00048 1.86758 A41 1.92643 -0.00026 0.00299 0.00593 0.00749 1.93392 A42 1.90391 -0.00027 0.00032 -0.00107 0.00020 1.90411 A43 1.89262 -0.00023 -0.00008 0.00122 0.00369 1.89631 A44 1.92245 0.00037 -0.00549 0.01309 0.00893 1.93139 A45 1.98690 0.00026 0.00212 -0.02132 -0.02606 1.96084 A46 1.86400 0.00018 0.00094 0.00209 0.00199 1.86599 A47 1.88853 -0.00087 0.00854 -0.00601 0.00472 1.89325 A48 1.90503 0.00024 -0.00558 0.01181 0.00811 1.91314 A49 1.88529 0.00159 -0.00436 0.02010 0.01630 1.90160 A50 1.89727 0.00026 0.00443 -0.00252 0.00359 1.90086 A51 2.01260 -0.00193 0.00446 -0.02641 -0.02617 1.98643 A52 1.85815 0.00026 0.00130 0.00970 0.01031 1.86846 A53 1.92340 -0.00011 -0.00389 0.00503 0.00183 1.92523 A54 1.88104 0.00008 -0.00190 -0.00348 -0.00362 1.87742 A55 1.90358 -0.00141 -0.00166 -0.00736 -0.00742 1.89616 A56 1.89734 -0.00017 -0.00181 0.00145 0.00132 1.89866 A57 1.97317 0.00069 0.00622 -0.00517 -0.00474 1.96843 A58 1.85954 0.00051 -0.00173 0.00412 0.00162 1.86117 A59 1.91094 0.00057 0.00011 0.00276 0.00536 1.91630 A60 1.91576 -0.00022 -0.00158 0.00468 0.00409 1.91985 A61 2.10767 0.00035 -0.00305 -0.00091 -0.00350 2.10416 A62 2.09304 -0.00006 0.00325 0.00112 0.00393 2.09697 A63 2.08036 -0.00028 -0.00033 0.00083 0.00033 2.08069 A64 2.09895 -0.00018 0.00082 -0.00004 0.00056 2.09952 A65 2.09377 0.00006 -0.00360 0.00058 -0.00297 2.09080 A66 2.08874 0.00013 0.00266 0.00051 0.00317 2.09192 A67 2.09979 0.00056 0.00031 0.00060 0.00090 2.10069 A68 2.09456 -0.00038 -0.00035 -0.00028 -0.00070 2.09386 A69 2.08683 -0.00015 0.00030 0.00056 0.00074 2.08756 A70 2.10088 -0.00007 0.00084 -0.00108 -0.00022 2.10066 A71 2.08929 -0.00018 -0.00011 -0.00071 -0.00087 2.08842 A72 2.09216 0.00024 -0.00050 0.00153 0.00100 2.09316 A73 2.09708 0.00076 0.00058 0.00233 0.00289 2.09997 A74 2.09418 -0.00052 -0.00151 -0.00139 -0.00293 2.09125 A75 2.09005 -0.00023 0.00098 -0.00081 0.00017 2.09022 A76 2.09084 0.00222 -0.00265 0.00940 0.00692 2.09775 A77 2.10464 -0.00146 0.00396 -0.00693 -0.00314 2.10150 A78 2.08211 -0.00075 -0.00054 -0.00159 -0.00233 2.07978 D1 2.68729 -0.00012 -0.00289 0.00302 0.00033 2.68762 D2 0.66587 -0.00010 -0.00333 0.00957 0.00629 0.67216 D3 -1.45811 -0.00013 -0.00470 0.00431 -0.00056 -1.45867 D4 0.65858 0.00004 -0.00252 0.00976 0.00725 0.66583 D5 -1.36284 0.00006 -0.00296 0.01631 0.01321 -1.34963 D6 2.79636 0.00003 -0.00434 0.01105 0.00636 2.80272 D7 -1.47130 0.00020 -0.00022 0.00801 0.00778 -1.46353 D8 2.79047 0.00022 -0.00066 0.01457 0.01374 2.80420 D9 0.66648 0.00020 -0.00204 0.00930 0.00689 0.67337 D10 0.16295 0.00028 0.01245 -0.00008 0.01236 0.17531 D11 -3.09296 0.00022 0.01965 0.00877 0.02804 -3.06493 D12 2.22026 -0.00017 0.01177 -0.00964 0.00239 2.22265 D13 -1.03565 -0.00024 0.01897 -0.00078 0.01807 -1.01758 D14 -1.94950 -0.00020 0.01103 -0.00866 0.00250 -1.94700 D15 1.07777 -0.00026 0.01823 0.00019 0.01818 1.09595 D16 0.10307 0.00032 -0.00713 0.01008 0.00310 0.10616 D17 2.15029 0.00028 -0.00449 0.00419 -0.00009 2.15019 D18 -2.03553 0.00113 -0.00205 0.01299 0.01168 -2.02385 D19 2.23507 -0.00018 -0.00964 0.01036 0.00045 2.23552 D20 -2.00089 -0.00022 -0.00700 0.00446 -0.00274 -2.00364 D21 0.09648 0.00063 -0.00456 0.01326 0.00903 0.10551 D22 -2.00281 -0.00046 -0.00801 0.00107 -0.00702 -2.00984 D23 0.04441 -0.00050 -0.00537 -0.00482 -0.01021 0.03419 D24 2.14178 0.00035 -0.00293 0.00398 0.00156 2.14333 D25 0.80864 -0.00069 -0.01230 -0.01698 -0.02987 0.77876 D26 -1.21554 -0.00065 -0.00841 -0.02190 -0.03089 -1.24643 D27 2.95546 -0.00096 -0.00753 -0.02836 -0.03738 2.91808 D28 -1.33768 -0.00015 -0.01041 -0.01524 -0.02550 -1.36318 D29 2.92133 -0.00011 -0.00653 -0.02016 -0.02652 2.89481 D30 0.80914 -0.00042 -0.00565 -0.02661 -0.03301 0.77614 D31 2.91320 -0.00003 -0.01050 -0.00945 -0.01983 2.89337 D32 0.88902 0.00001 -0.00662 -0.01437 -0.02084 0.86818 D33 -1.22317 -0.00031 -0.00573 -0.02082 -0.02733 -1.25050 D34 2.45036 -0.00004 -0.02796 -0.06779 -0.09454 2.35581 D35 0.42288 0.00035 -0.02875 -0.06963 -0.09797 0.32492 D36 -1.73971 0.00011 -0.02864 -0.06292 -0.09007 -1.82978 D37 -1.68171 -0.00081 -0.03357 -0.07240 -0.10577 -1.78748 D38 2.57400 -0.00042 -0.03436 -0.07424 -0.10920 2.46480 D39 0.41141 -0.00067 -0.03425 -0.06752 -0.10130 0.31011 D40 0.34662 -0.00058 -0.02640 -0.07703 -0.10316 0.24347 D41 -1.68085 -0.00019 -0.02720 -0.07887 -0.10658 -1.78743 D42 2.43974 -0.00043 -0.02709 -0.07215 -0.09868 2.34106 D43 -2.31831 0.00047 0.03145 0.04295 0.07417 -2.24414 D44 -0.26351 -0.00049 0.03377 0.03673 0.07050 -0.19302 D45 1.86240 -0.00002 0.03029 0.03548 0.06469 1.92709 D46 -0.22438 0.00056 0.03358 0.04769 0.08115 -0.14323 D47 1.83042 -0.00040 0.03591 0.04146 0.07747 1.90789 D48 -2.32686 0.00006 0.03242 0.04022 0.07167 -2.25519 D49 1.80887 0.00036 0.03037 0.05039 0.08143 1.89029 D50 -2.41953 -0.00060 0.03270 0.04417 0.07775 -2.34178 D51 -0.29362 -0.00014 0.02921 0.04292 0.07195 -0.22167 D52 -1.15960 -0.00036 0.01934 0.03852 0.05937 -1.10023 D53 0.86717 0.00054 0.01690 0.04558 0.06388 0.93106 D54 2.98190 -0.00004 0.02118 0.03527 0.05959 3.04149 D55 3.02070 -0.00068 0.01645 0.03219 0.04867 3.06937 D56 -1.23571 0.00022 0.01402 0.03925 0.05318 -1.18253 D57 0.87902 -0.00036 0.01829 0.02893 0.04889 0.92791 D58 0.98596 -0.00012 0.01554 0.03790 0.05326 1.03922 D59 3.01273 0.00077 0.01310 0.04496 0.05778 3.07051 D60 -1.15573 0.00020 0.01737 0.03464 0.05349 -1.10224 D61 -2.01215 -0.00006 0.05217 0.09760 0.14847 -1.86369 D62 0.02189 0.00023 0.05018 0.10809 0.15807 0.17996 D63 2.16809 0.00103 0.04011 0.11816 0.15658 2.32467 D64 2.14627 -0.00054 0.06247 0.09093 0.15327 2.29954 D65 -2.10287 -0.00024 0.06048 0.10143 0.16287 -1.94000 D66 0.04332 0.00055 0.05041 0.11149 0.16138 0.20470 D67 0.09959 0.00000 0.05718 0.09103 0.14818 0.24778 D68 2.13364 0.00030 0.05519 0.10153 0.15779 2.29143 D69 -2.00335 0.00109 0.04512 0.11160 0.15630 -1.84705 D70 0.79426 -0.00161 -0.03252 -0.09654 -0.12853 0.66573 D71 2.80378 -0.00034 -0.03096 -0.07585 -0.10558 2.69820 D72 -1.36561 -0.00134 -0.02717 -0.10027 -0.12502 -1.49063 D73 -1.31098 -0.00088 -0.03963 -0.08011 -0.11989 -1.43087 D74 0.69855 0.00040 -0.03807 -0.05942 -0.09695 0.60160 D75 2.81233 -0.00061 -0.03428 -0.08384 -0.11638 2.69595 D76 2.94995 -0.00075 -0.04250 -0.08562 -0.12927 2.82067 D77 -1.32371 0.00052 -0.04094 -0.06493 -0.10633 -1.43004 D78 0.79007 -0.00048 -0.03715 -0.08935 -0.12576 0.66431 D79 -2.82938 -0.00003 -0.02939 -0.03020 -0.06137 -2.89076 D80 -0.80839 -0.00028 -0.03337 -0.02850 -0.06275 -0.87114 D81 1.32355 -0.00022 -0.03252 -0.02495 -0.05976 1.26379 D82 1.31413 -0.00063 -0.02381 -0.04142 -0.06517 1.24896 D83 -2.94806 -0.00087 -0.02779 -0.03973 -0.06655 -3.01461 D84 -0.81612 -0.00081 -0.02693 -0.03617 -0.06356 -0.87968 D85 -0.70682 -0.00092 -0.02217 -0.05371 -0.07641 -0.78322 D86 1.31418 -0.00117 -0.02615 -0.05202 -0.07778 1.23640 D87 -2.83707 -0.00111 -0.02529 -0.04846 -0.07479 -2.91186 D88 0.93916 -0.00043 0.03730 0.08285 0.11988 1.05905 D89 -2.13190 -0.00051 0.03954 0.06549 0.10584 -2.02606 D90 -1.18696 0.00049 0.03516 0.09382 0.12877 -1.05819 D91 2.02516 0.00041 0.03740 0.07647 0.11472 2.13988 D92 3.06076 -0.00033 0.03810 0.08455 0.12127 -3.10116 D93 -0.01031 -0.00041 0.04034 0.06719 0.10723 0.09692 D94 -2.96360 -0.00061 -0.00510 -0.03648 -0.03987 -3.00347 D95 0.11491 -0.00033 -0.00730 -0.01727 -0.02362 0.09129 D96 0.10797 -0.00052 -0.00719 -0.01924 -0.02581 0.08216 D97 -3.09670 -0.00024 -0.00939 -0.00002 -0.00956 -3.10627 D98 2.97587 0.00061 0.00739 0.03080 0.03659 3.01247 D99 -0.09725 0.00010 0.00322 0.01586 0.01817 -0.07908 D100 -0.09630 0.00051 0.00970 0.01379 0.02290 -0.07340 D101 3.11376 0.00000 0.00553 -0.00116 0.00447 3.11824 D102 -0.02468 0.00030 -0.00379 0.01762 0.01377 -0.01091 D103 3.07248 0.00015 0.00136 0.01078 0.01155 3.08403 D104 -3.10337 0.00002 -0.00139 -0.00155 -0.00227 -3.10563 D105 -0.00621 -0.00013 0.00377 -0.00839 -0.00449 -0.01070 D106 0.00130 -0.00037 -0.00115 -0.00688 -0.00805 -0.00676 D107 -3.07422 -0.00033 -0.00202 -0.00902 -0.01048 -3.08471 D108 3.07472 0.00013 0.00297 0.00797 0.01024 3.08497 D109 -0.00080 0.00017 0.00210 0.00583 0.00782 0.00702 D110 2.95800 -0.00020 0.01976 -0.00183 0.01695 2.97495 D111 -0.07076 -0.00009 0.01230 -0.01021 0.00153 -0.06922 D112 -0.13909 -0.00003 0.01458 0.00508 0.01923 -0.11986 D113 3.11534 0.00008 0.00713 -0.00330 0.00381 3.11915 D114 -2.94554 0.00002 -0.01683 -0.00459 -0.02041 -2.96595 D115 0.08230 0.00015 -0.00983 0.00494 -0.00429 0.07801 D116 0.13013 -0.00004 -0.01606 -0.00247 -0.01810 0.11203 D117 -3.12521 0.00010 -0.00906 0.00706 -0.00198 -3.12719 Item Value Threshold Converged? Maximum Force 0.006975 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.635862 0.001800 NO RMS Displacement 0.095592 0.001200 NO Predicted change in Energy=-1.814043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.438219 1.512152 1.776524 2 1 0 -0.607458 0.413247 1.609379 3 1 0 -1.396402 1.927199 2.191968 4 6 0 -0.162615 2.181002 0.434918 5 1 0 -0.461517 3.259802 0.504821 6 1 0 -0.832035 1.707280 -0.331959 7 6 0 1.281614 2.086650 -0.025276 8 1 0 1.873390 1.433983 0.670002 9 1 0 1.320833 1.598165 -1.036111 10 6 0 1.939541 3.451474 -0.112912 11 1 0 1.685623 4.056132 0.799873 12 1 0 1.508347 4.004590 -0.988728 13 6 0 3.447917 3.361534 -0.265849 14 1 0 3.770723 4.078160 -1.064512 15 1 0 3.731797 2.335001 -0.618573 16 6 0 4.191160 3.703810 1.010831 17 1 0 4.971755 4.477754 0.786189 18 1 0 3.491887 4.150789 1.765790 19 6 0 4.858787 2.496474 1.627799 20 1 0 4.064977 1.757047 1.920037 21 1 0 5.503853 1.997937 0.857634 22 6 0 5.714279 2.871055 2.825443 23 1 0 6.794359 2.794646 2.532692 24 1 0 5.532045 3.935216 3.123966 25 6 0 5.473328 1.962082 4.011759 26 1 0 5.324806 0.912007 3.642448 27 1 0 6.389994 1.956958 4.657839 28 6 0 4.302175 2.385719 4.881014 29 1 0 4.359187 1.830342 5.855945 30 1 0 4.409462 3.477943 5.125936 31 6 0 2.998616 2.138549 4.241652 32 6 0 2.613774 0.837765 3.886982 33 6 0 2.156898 3.213349 3.919542 34 6 0 1.457814 0.626254 3.136914 35 1 0 3.236618 0.003103 4.158314 36 6 0 0.995447 3.001173 3.178527 37 1 0 2.429976 4.214201 4.204988 38 6 0 0.660817 1.711639 2.740474 39 1 0 1.200492 -0.370937 2.825056 40 1 0 0.383700 3.838140 2.891451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124354 0.000000 3 H 1.123820 1.803855 0.000000 4 C 1.524212 2.168456 2.161913 0.000000 5 H 2.161493 3.056832 2.344420 1.121623 0.000000 6 H 2.153802 2.343875 2.595588 1.122781 1.802168 7 C 2.556239 3.006820 3.480426 1.518709 2.166979 8 H 2.563989 2.842348 3.640217 2.181426 2.968618 9 H 3.318520 3.481516 4.232271 2.168927 2.883103 10 C 3.603427 4.322536 4.331790 2.516600 2.486647 11 H 3.454908 4.379969 3.996143 2.658061 2.308984 12 H 4.200950 4.911673 4.782253 2.853832 2.581814 13 C 4.763776 5.353032 5.618328 3.862729 3.985971 14 H 5.689559 6.304741 6.475375 4.617212 4.587415 15 H 4.878790 5.242713 5.862069 4.037326 4.438598 16 C 5.178881 5.849171 5.980993 4.648223 4.701127 17 H 6.248470 6.951653 7.002497 5.635620 5.575215 18 H 4.733736 5.549623 5.387146 4.359663 4.244208 19 C 5.389738 5.849787 6.306326 5.170779 5.490845 20 H 4.512133 4.871751 5.470792 4.500872 4.974964 21 H 6.032294 6.358026 7.028440 5.685161 6.107571 22 C 6.387494 6.890863 7.200968 6.381901 6.608847 23 H 7.384224 7.830100 8.243611 7.292235 7.548269 24 H 6.582621 7.238214 7.273523 6.537384 6.575629 25 C 6.336017 6.719098 7.106761 6.678740 7.014633 26 H 6.087225 6.290778 6.950478 6.481541 6.988446 27 H 7.424576 7.787200 8.167580 7.798713 8.117152 28 C 5.733438 6.220831 6.317831 6.304286 6.527469 29 H 6.305397 6.686482 6.823556 7.068039 7.342824 30 H 6.211514 6.850403 6.687378 6.677693 6.717791 31 C 4.275636 4.786366 4.854076 4.948373 5.214751 32 C 3.771405 3.967874 4.487923 4.629186 5.173267 33 C 3.771105 4.562794 4.155073 4.311436 4.303321 34 C 2.496081 2.577613 3.275963 3.513376 4.188953 35 H 4.631910 4.630574 5.388278 5.491967 6.134355 36 C 2.497638 3.424747 2.801368 3.088880 3.055870 37 H 4.628720 5.514566 4.891196 5.006880 4.791956 38 C 1.475424 2.138626 2.139971 2.492775 2.941868 39 H 2.707548 2.315491 3.525065 3.752760 4.618228 40 H 2.707183 3.788931 2.703653 3.013158 2.597089 6 7 8 9 10 6 H 0.000000 7 C 2.169213 0.000000 8 H 2.897920 1.122312 0.000000 9 H 2.267725 1.123362 1.800861 0.000000 10 C 3.282046 1.517661 2.165087 2.160984 0.000000 11 H 3.624465 2.173236 2.632069 3.089581 1.123949 12 H 3.344602 2.158273 3.081017 2.414184 1.122016 13 C 4.589000 2.525090 2.659024 2.868320 1.518775 14 H 5.229062 3.352878 3.687830 3.486136 2.156735 15 H 4.615705 2.533194 2.434324 2.555388 2.171263 16 C 5.569713 3.486285 3.261953 4.106396 2.529083 17 H 6.527615 4.471353 4.344871 4.994201 3.325049 18 H 5.391436 3.514811 3.346836 4.368067 2.535417 19 C 6.070331 3.961916 3.310416 4.518904 3.530452 20 H 5.390240 3.411743 2.543622 4.036630 3.394325 21 H 6.453145 4.314476 3.678792 4.609094 3.969766 22 C 7.360556 5.328265 4.632875 5.986169 4.818657 23 H 8.218909 6.118400 5.434791 6.642847 5.567755 24 H 7.576848 5.603667 5.065951 6.364146 4.859781 25 C 7.660967 5.820965 4.940221 6.546499 5.631949 26 H 7.371231 5.583851 4.584775 6.196090 5.657883 27 H 8.781692 6.931373 6.047814 7.631919 6.693293 28 C 7.348161 5.769308 4.953525 6.672407 5.626470 29 H 8.078000 6.642734 5.764572 7.535645 6.641537 30 H 7.771560 6.184991 5.519491 7.144510 5.791954 31 C 5.981454 4.599724 3.810410 5.564328 4.669865 32 C 5.516259 4.317421 3.354490 5.146528 4.825476 33 C 5.410843 4.194897 3.715646 5.278856 4.045322 34 C 4.294777 3.487585 2.628837 4.286901 4.333048 35 H 6.294498 5.066126 4.009255 5.761641 5.640660 36 C 4.163816 3.344040 3.085379 4.453929 3.453645 37 H 6.124480 4.872406 4.531614 5.961792 4.412090 38 C 3.415914 2.859265 2.415425 3.835504 3.578264 39 H 4.291491 3.764400 2.890465 4.335950 4.877364 40 H 4.050796 3.518703 3.596385 4.617516 3.405342 11 12 13 14 15 11 H 0.000000 12 H 1.798103 0.000000 13 C 2.173456 2.167489 0.000000 14 H 2.797152 2.264841 1.120544 0.000000 15 H 3.026732 2.805044 1.121950 1.799717 0.000000 16 C 2.538967 3.359494 1.516402 2.150339 2.177065 17 H 3.313098 3.920384 2.162131 2.242153 2.846444 18 H 2.050499 3.397525 2.180003 2.844931 3.006630 19 C 3.631386 4.510662 2.514912 3.306683 2.518405 20 H 3.493120 4.477580 2.780871 3.792320 2.624801 21 H 4.338016 4.837332 2.710808 3.320499 2.330876 22 C 4.662340 5.789876 3.864331 4.512900 4.009842 23 H 5.540144 6.465778 4.399076 4.871310 4.418261 24 H 4.495664 5.754061 4.020391 4.545991 4.450638 25 C 5.389617 6.700581 4.935452 5.757185 4.961045 26 H 5.586539 6.751091 4.979727 5.881767 4.766434 27 H 6.435957 7.739961 5.905197 6.641188 5.920257 28 C 5.127605 6.699260 5.307746 6.204521 5.529318 29 H 6.137259 7.726849 6.375839 7.300117 6.524391 30 H 5.144747 6.788442 5.478090 6.252191 5.896179 31 C 4.152941 5.749773 4.692028 5.702071 4.919139 32 C 4.555172 5.918048 4.930640 6.029593 4.877675 33 C 3.265688 5.013760 4.382486 5.309720 4.883265 34 C 4.156648 5.332601 4.798028 5.909077 4.711103 35 H 5.487419 6.744692 5.558501 6.645997 5.338688 36 C 2.692078 4.316936 4.243607 5.183189 4.727511 37 H 3.489106 5.279017 4.663864 5.439094 5.337871 38 C 3.211356 4.459022 4.419056 5.454343 4.593766 39 H 4.892408 5.812483 5.341906 6.444323 5.058476 40 H 2.473302 4.043307 4.425509 5.213366 5.078331 16 17 18 19 20 16 C 0.000000 17 H 1.121954 0.000000 18 H 1.121934 1.804587 0.000000 19 C 1.511302 2.155583 2.150399 0.000000 20 H 2.152316 3.083846 2.466217 1.123516 0.000000 21 H 2.157923 2.537267 3.083427 1.121518 1.804742 22 C 2.511212 2.700255 2.774817 1.518726 2.186543 23 H 3.149489 3.033976 3.651518 2.157355 2.983535 24 H 2.513336 2.464441 2.460358 2.182148 2.888971 25 C 3.699072 4.121223 3.709572 2.519226 2.529979 26 H 4.000590 4.582294 4.167871 2.605095 2.295204 27 H 4.602936 4.832751 4.644983 3.437559 3.597392 28 C 4.089988 4.646777 3.671057 3.302346 3.036260 29 H 5.197426 5.752083 4.781846 4.309356 3.947569 30 H 4.127076 4.488786 3.547569 3.660893 3.654852 31 C 3.782910 4.615775 3.228362 3.228091 2.583131 32 C 4.355985 5.331464 4.030715 3.591003 2.611502 33 C 3.583207 4.397731 2.701784 3.614719 3.124036 34 C 4.632792 5.719068 4.294156 4.164344 3.091404 35 H 4.951063 5.865529 4.795064 3.905360 2.961821 36 C 3.924945 4.869764 3.090252 4.193432 3.543115 37 H 3.683057 4.268288 2.661083 3.935938 3.732537 38 C 4.407236 5.482226 3.861918 4.413271 3.501926 39 H 5.370202 6.472187 5.178662 4.799853 3.681392 40 H 4.248709 5.088367 3.320495 4.839761 4.338940 21 22 23 24 25 21 H 0.000000 22 C 2.163074 0.000000 23 H 2.259640 1.121657 0.000000 24 H 2.981627 1.120162 1.801094 0.000000 25 C 3.154477 1.513815 2.150796 2.164459 0.000000 26 H 2.994411 2.158022 2.633529 3.074340 1.122991 27 H 3.902369 2.156348 2.319802 2.646195 1.121482 28 C 4.216870 2.540661 3.448596 2.645891 1.518773 29 H 5.130445 3.478980 4.231306 3.642774 2.158631 30 H 4.648280 2.713508 3.588808 2.340337 2.161258 31 C 4.212785 3.149133 4.214104 3.300833 2.491624 32 C 4.344595 3.856717 4.810486 4.323506 3.075176 33 C 4.696234 3.737536 4.858467 3.541984 3.545826 34 C 4.842217 4.822202 5.791866 5.248691 4.321359 35 H 4.473724 4.017524 4.805505 4.669087 2.976903 36 C 5.169019 4.733811 5.838419 4.632077 4.671767 37 H 5.056216 3.807076 4.884623 3.296858 3.790958 38 C 5.204042 5.185454 6.231887 5.368447 4.983889 39 H 5.291619 5.557408 6.434108 6.115117 5.010825 40 H 5.808504 5.417995 6.504931 5.154507 5.538862 26 27 28 29 30 26 H 0.000000 27 H 1.804873 0.000000 28 C 2.179827 2.143042 0.000000 29 H 2.583666 2.361285 1.123470 0.000000 30 H 3.102035 2.540673 1.124478 1.802784 0.000000 31 C 2.697148 3.421642 1.472801 2.133562 2.136919 32 C 2.723050 4.013309 2.496990 2.812204 3.424915 33 C 3.925378 4.476907 2.492311 3.242289 2.568938 34 C 3.910350 5.330139 3.772001 4.154626 4.560763 35 H 2.335112 3.743107 2.708241 2.735126 3.792937 36 C 4.829408 5.690332 3.769840 4.455800 3.959193 37 H 4.427299 4.580607 2.702866 3.482857 2.304036 38 C 4.817236 6.046481 4.277357 4.837167 4.781485 39 H 4.395911 5.975711 4.631042 4.899925 5.514110 40 H 5.791440 6.537165 4.628426 5.350137 4.618378 31 32 33 34 35 31 C 0.000000 32 C 1.402117 0.000000 33 C 1.402654 2.419338 0.000000 34 C 2.425191 1.394124 2.791825 0.000000 35 H 2.150284 1.076205 3.395363 2.143763 0.000000 36 C 2.426322 2.793067 1.393947 2.419867 3.869270 37 H 2.152447 3.396355 1.075991 3.867718 4.287913 38 C 2.810888 2.427381 2.425611 1.403721 3.400606 39 H 3.396691 2.141497 3.867779 1.076039 2.462375 40 H 3.398446 3.868664 2.142794 3.395613 4.944855 36 37 38 39 40 36 C 0.000000 37 H 2.140779 0.000000 38 C 1.402414 3.396695 0.000000 39 H 3.396779 4.943615 2.153027 0.000000 40 H 1.075714 2.460497 2.149789 4.288110 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): 0.7286660 0.4742025 0.3355808 Leave Link 202 at Tue Nov 10 14:52:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:16 2009, MaxMem= 104857600 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= 558.065949971 ECS= 6.599097623 EG= 0.702803545 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.367851139 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 652.8077026477 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 Tue Nov 10 14:52:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:52:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:17 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.286844189713520E-02 DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.286844189713520E-02 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 9.48D-03 BMatP= 9.48D-03 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-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=2.04D-03 MaxDP=3.96D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.366723492504661E-01 Delta-E= -0.033803907353 Rises=F Damp=F DIIS: error= 7.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.366723492504661E-01 IErMin= 2 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 9.48D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: -0.580D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=2.85D-02 DE=-3.38D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.438632866296302E-01 Delta-E= -0.007190937379 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.438632866296302E-01 IErMin= 3 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.181D+00-0.604D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D+00-0.597D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=5.43D-03 DE=-7.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.440346009960422E-01 Delta-E= -0.000171314366 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.440346009960422E-01 IErMin= 4 ErrMin= 8.94D-05 ErrMax= 8.94D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 3.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.255D+00-0.659D+00 0.148D+01 Coeff: -0.750D-01 0.255D+00-0.659D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=5.61D-04 DE=-1.71D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.440375291567534E-01 Delta-E= -0.000002928161 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.440375291567534E-01 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.694D-01 0.184D+00-0.532D+00 0.140D+01 Coeff: 0.204D-01-0.694D-01 0.184D+00-0.532D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=8.40D-05 DE=-2.93D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.440376381402530E-01 Delta-E= -0.000000108983 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.440376381402530E-01 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.146D-01-0.391D-01 0.126D+00-0.465D+00 0.137D+01 Coeff: -0.429D-02 0.146D-01-0.391D-01 0.126D+00-0.465D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.08D-05 DE=-1.09D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.440376417668631E-01 Delta-E= -0.000000003627 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.440376417668631E-01 IErMin= 7 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.235D-02 0.639D-02-0.225D-01 0.102D+00-0.436D+00 Coeff-Com: 0.135D+01 Coeff: 0.690D-03-0.235D-02 0.639D-02-0.225D-01 0.102D+00-0.436D+00 Coeff: 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.28D-06 DE=-3.63D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.440376419072663E-01 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.440376419072663E-01 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.369D-03-0.103D-02 0.416D-02-0.238D-01 0.129D+00 Coeff-Com: -0.598D+00 0.149D+01 Coeff: -0.109D-03 0.369D-03-0.103D-02 0.416D-02-0.238D-01 0.129D+00 Coeff: -0.598D+00 0.149D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=8.88D-07 DE=-1.40D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.440376419199993E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.440376419199993E-01 IErMin= 9 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04-0.567D-04 0.172D-03-0.895D-03 0.651D-02-0.413D-01 Coeff-Com: 0.224D+00-0.728D+00 0.154D+01 Coeff: 0.167D-04-0.567D-04 0.172D-03-0.895D-03 0.651D-02-0.413D-01 Coeff: 0.224D+00-0.728D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.86D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.440376419202266E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.440376419202266E-01 IErMin=10 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-06-0.285D-05 0.115D-05 0.106D-03-0.132D-02 0.101D-01 Coeff-Com: -0.633D-01 0.245D+00-0.830D+00 0.164D+01 Coeff: 0.815D-06-0.285D-05 0.115D-05 0.106D-03-0.132D-02 0.101D-01 Coeff: -0.633D-01 0.245D+00-0.830D+00 0.164D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.04D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.440376419209088E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.21D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.440376419209088E-01 IErMin=11 ErrMin= 8.21D-09 ErrMax= 8.21D-09 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 1.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-06 0.232D-05-0.609D-05 0.134D-04-0.175D-04-0.190D-04 Coeff-Com: 0.117D-02-0.961D-02 0.103D+00-0.635D+00 0.154D+01 Coeff: -0.674D-06 0.232D-05-0.609D-05 0.134D-04-0.175D-04-0.190D-04 Coeff: 0.117D-02-0.961D-02 0.103D+00-0.635D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=1.02D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.47D-09 MaxDP=1.02D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.440376419209E-01 A.U. after 12 cycles Convg = 0.5466D-08 -V/T = 0.9997 KE=-1.437000331659D+02 PE=-1.102508112101D+03 EE= 5.933564049775D+02 Leave Link 502 at Tue Nov 10 14:52:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:52:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:52:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:52:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.05739920D-02 1.60460828D-03-6.51156078D-02 Cartesian Forces: Max 0.017996192 RMS 0.005214245 Leave Link 716 at Tue Nov 10 14:52:18 2009, MaxMem= 104857600 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 Tue Nov 10 14:52:18 2009, MaxMem= 104857600 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 203.2237129246 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 Tue Nov 10 14:52:18 2009, MaxMem= 104857600 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 5.475D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:52:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:52:18 2009, MaxMem= 104857600 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= -231.084306658161 Leave Link 401 at Tue Nov 10 14:52:19 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:52:21 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000083 CU -0.000991 UV -0.000086 TOTAL -230.773781 ITN= 1 MaxIt= 64 E= -230.7726210754 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7739982242 DE=-1.38D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7742126126 DE=-2.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7742346852 DE=-2.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7742385362 DE=-3.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7742395496 DE=-1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7742399106 DE=-3.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7742400631 DE=-1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7742401349 DE=-7.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7742401713 DE=-3.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7742401908 DE=-1.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7742402015 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7742402076 DE=-6.06D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7742402110 ( 1) 0.9383432 ( 3)-0.1536646 ( 31)-0.1482753 ( 17) 0.1385622 ( 13)-0.1158382 ( 36)-0.1116966 ( 64)-0.1113216 ( 60)-0.0420386 ( 29)-0.0415630 ( 101)-0.0391253 ( 67) 0.0337108 ( 69)-0.0335866 ( 42) 0.0332622 ( 11)-0.0331789 ( 40)-0.0328375 ( 14)-0.0328305 ( 78) 0.0317921 ( 105) 0.0263324 ( 142) 0.0258485 ( 135) 0.0143233 ( 171) 0.0141690 ( 57) 0.0135520 ( 53)-0.0133628 ( 160) 0.0123645 ( 50) 0.0111351 ( 51)-0.0109271 ( 91)-0.0109194 ( 84) 0.0107372 ( 145)-0.0103400 ( 116)-0.0101468 ( 163)-0.0098010 ( 98) 0.0093045 ( 133) 0.0089305 ( 131)-0.0075419 ( 110) 0.0075003 ( 55) 0.0072240 ( 46)-0.0071389 ( 146) 0.0071040 ( 122) 0.0069929 ( 126)-0.0062424 ( 93) 0.0062061 ( 82)-0.0057832 ( 121) 0.0057604 ( 175)-0.0048667 ( 128)-0.0042189 ( 119) 0.0038954 ( 158) 0.0018014 ( 162) 0.0017830 ( 71)-0.0010003 ( 70) 0.0009993 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195881D+01 2 -0.208676D-07 0.189845D+01 3 -0.350507D-07 -0.908898D-08 0.189511D+01 4 -0.381765D-06 -0.500014D-07 0.241279D-07 0.106276D+00 5 -0.184297D-06 -0.241305D-06 0.970910D-07 -0.115672D-07 0.102826D+00 6 0.147731D-06 0.152181D-06 -0.677994D-06 0.138085D-07 -0.380117D-07 6 6 0.385343D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:52:58 2009, MaxMem= 104857600 cpu: 36.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:52:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433403 TIMES. Leave Link 702 at Tue Nov 10 14:53:02 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876379 KCalc= 0 KAssym= 607955 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:53:13 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.30802266D-02 9.69811821D-03-6.46608701D-02 Cartesian Forces: Max 0.013659246 RMS 0.002596884 Leave Link 716 at Tue Nov 10 14:53:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:13 2009, MaxMem= 104857600 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= 85.933935056 ECS= 2.333120551 EG= 0.202946480 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.470002087 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 119.7544239213 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 Tue Nov 10 14:53:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:53:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.423743286966385E-01 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.423743286966385E-01 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 7.66D-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=1.50D-03 MaxDP=7.86D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.400575164507018E-01 Delta-E= -0.002316812246 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.400575164507018E-01 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 9.55D-05 BMatP= 7.66D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.488D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.481D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.85D-04 MaxDP=5.01D-03 DE=-2.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.396598867627063E-01 Delta-E= -0.000397629688 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.396598867627063E-01 IErMin= 3 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 9.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: 0.153D+00-0.542D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.153D+00-0.541D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=9.32D-04 DE=-3.98D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.396498455610583E-01 Delta-E= -0.000010041202 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.396498455610583E-01 IErMin= 4 ErrMin= 5.50D-05 ErrMax= 5.50D-05 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-01 0.281D+00-0.804D+00 0.160D+01 Coeff: -0.781D-01 0.281D+00-0.804D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=2.39D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.396492476290575E-01 Delta-E= -0.000000597932 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.396492476290575E-01 IErMin= 5 ErrMin= 9.38D-06 ErrMax= 9.38D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 8.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.805D-01 0.234D+00-0.617D+00 0.144D+01 Coeff: 0.224D-01-0.805D-01 0.234D+00-0.617D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=5.07D-05 DE=-5.98D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.396492236201738E-01 Delta-E= -0.000000024009 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.396492236201738E-01 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.160D-01-0.470D-01 0.134D+00-0.387D+00 0.129D+01 Coeff: -0.445D-02 0.160D-01-0.470D-01 0.134D+00-0.387D+00 0.129D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=7.53D-06 DE=-2.40D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.396492230306507E-01 Delta-E= -0.000000000590 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.396492230306507E-01 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-03-0.246D-02 0.736D-02-0.245D-01 0.940D-01-0.648D+00 Coeff-Com: 0.157D+01 Coeff: 0.684D-03-0.246D-02 0.736D-02-0.245D-01 0.940D-01-0.648D+00 Coeff: 0.157D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=4.65D-06 DE=-5.90D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.396492228920664E-01 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.396492228920664E-01 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.771D-03 0.221D-02-0.393D-02-0.426D-02 0.223D+00 Coeff-Com: -0.961D+00 0.174D+01 Coeff: 0.213D-03-0.771D-03 0.221D-02-0.393D-02-0.426D-02 0.223D+00 Coeff: -0.961D+00 0.174D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=2.63D-06 DE=-1.39D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.396492228618257E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.396492228618257E-01 IErMin= 9 ErrMin= 9.16D-08 ErrMax= 9.16D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.999D-03-0.290D-02 0.676D-02-0.904D-02-0.109D+00 Coeff-Com: 0.623D+00-0.152D+01 0.201D+01 Coeff: -0.277D-03 0.999D-03-0.290D-02 0.676D-02-0.904D-02-0.109D+00 Coeff: 0.623D+00-0.152D+01 0.201D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.23D-06 DE=-3.02D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.396492228568377E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.396492228568377E-01 IErMin=10 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 3.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.383D-03 0.111D-02-0.264D-02 0.397D-02 0.323D-01 Coeff-Com: -0.195D+00 0.510D+00-0.913D+00 0.156D+01 Coeff: 0.106D-03-0.383D-03 0.111D-02-0.264D-02 0.397D-02 0.323D-01 Coeff: -0.195D+00 0.510D+00-0.913D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=2.93D-07 DE=-4.99D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.396492228565251E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.31D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.396492228565251E-01 IErMin=11 ErrMin= 4.31D-09 ErrMax= 4.31D-09 EMaxC= 1.00D-01 BMatC= 1.03D-15 BMatP= 2.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.103D-03-0.295D-03 0.695D-03-0.101D-02-0.867D-02 Coeff-Com: 0.516D-01-0.136D+00 0.261D+00-0.590D+00 0.142D+01 Coeff: -0.284D-04 0.103D-03-0.295D-03 0.695D-03-0.101D-02-0.867D-02 Coeff: 0.516D-01-0.136D+00 0.261D+00-0.590D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=3.78D-08 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.98D-09 MaxDP=3.78D-08 DE=-3.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.396492228565E-01 A.U. after 12 cycles Convg = 0.5983D-08 -V/T = 1.0008 KE=-4.958789809914D+01 PE=-1.690168343472D+02 EE= 9.888995774795D+01 Leave Link 502 at Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:53:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.79994160D-02 1.04037954D-02-7.55773085D-02 Cartesian Forces: Max 0.028908798 RMS 0.007127560 Leave Link 716 at Tue Nov 10 14:53:15 2009, MaxMem= 104857600 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: 0.039649222857 ONIOM: gridpoint 2 method: high system: model energy: -230.774240211036 ONIOM: gridpoint 3 method: low system: real energy: -0.044037641921 ONIOM: extrapolated energy = -230.857927075813 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 5.56548026D-02 8.98931047D-04-5.41991694D-02 ONIOM: Dipole moment (Debye): X= 0.1415 Y= 0.0023 Z= -0.1378 Tot= 0.1975 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:53:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.56548026D-02 8.98931047D-04-5.41991694D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889042 -0.000294017 0.001262313 2 1 0.000344406 0.000252758 -0.000006420 3 1 0.000014965 0.000101951 0.000351846 4 6 -0.000377157 -0.000177494 0.000143958 5 1 -0.000625823 0.000671965 0.000187878 6 1 0.000262798 0.000315215 0.000274999 7 6 -0.000370343 -0.000083292 -0.001832466 8 1 0.000196457 -0.000246213 -0.000039940 9 1 0.000056778 0.000417155 0.000600236 10 6 -0.000262791 -0.000122162 -0.001326234 11 1 -0.001078758 -0.001240655 -0.000055627 12 1 -0.000110800 -0.000143644 -0.000500248 13 6 -0.002785213 0.000179752 -0.000200348 14 1 0.000130233 0.000569812 -0.001526201 15 1 0.000231147 0.000175775 -0.000140673 16 6 0.001991409 0.001148471 -0.000891736 17 1 0.000288914 0.000564230 0.000046191 18 1 -0.000029098 0.001030927 0.001057288 19 6 0.001870376 -0.000508280 -0.001242578 20 1 0.000227668 -0.000032604 0.000617411 21 1 0.000298260 -0.000957284 -0.000167464 22 6 -0.001238356 -0.001559091 -0.000784759 23 1 0.000926454 0.000674763 -0.000013007 24 1 -0.000435766 0.000860606 0.000056246 25 6 0.002241051 -0.001741025 0.000975306 26 1 -0.000664261 -0.000031432 0.001670608 27 1 0.001395942 0.000285747 0.000482219 28 6 -0.000921522 0.000587702 0.001211024 29 1 -0.000515069 -0.001277514 0.000355957 30 1 0.000250833 0.000152982 0.000562842 31 6 -0.000917934 0.000967477 0.000717879 32 6 -0.000238587 -0.000450070 -0.000311236 33 6 -0.000100548 -0.000059339 -0.000108596 34 6 0.000064778 0.000344397 -0.000028807 35 1 -0.000108447 0.000093215 -0.000414105 36 6 -0.000077565 -0.000274495 -0.000387110 37 1 -0.000013835 0.000036297 0.000027800 38 6 -0.000613145 -0.000409620 -0.000646016 39 1 0.000044530 0.000039338 0.000042215 40 1 -0.000241023 0.000137696 -0.000020642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785213 RMS 0.000762673 Leave Link 716 at Tue Nov 10 14:53:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004657798 RMS 0.000779864 Search for a local minimum. Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77986D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.53D-03 DEPred=-1.81D-03 R= 8.44D-01 SS= 1.41D+00 RLast= 8.11D-01 DXNew= 5.0454D+00 2.4340D+00 Trust test= 8.44D-01 RLast= 8.11D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00170 0.00274 0.00322 0.00443 Eigenvalues --- 0.00671 0.00996 0.01052 0.01610 0.01668 Eigenvalues --- 0.01806 0.01884 0.01950 0.02043 0.02258 Eigenvalues --- 0.02351 0.02438 0.02725 0.03226 0.03441 Eigenvalues --- 0.03509 0.03611 0.03955 0.04280 0.04469 Eigenvalues --- 0.04524 0.04604 0.04661 0.04784 0.04859 Eigenvalues --- 0.04950 0.04980 0.05209 0.05293 0.05883 Eigenvalues --- 0.06239 0.06408 0.08005 0.08056 0.08195 Eigenvalues --- 0.08253 0.08353 0.08439 0.08552 0.08659 Eigenvalues --- 0.08702 0.09063 0.09280 0.09502 0.09793 Eigenvalues --- 0.11804 0.12148 0.12250 0.12475 0.12677 Eigenvalues --- 0.12874 0.13454 0.13912 0.15940 0.15987 Eigenvalues --- 0.15995 0.16083 0.16494 0.20322 0.20544 Eigenvalues --- 0.21283 0.22024 0.22343 0.22965 0.23274 Eigenvalues --- 0.23881 0.24224 0.25046 0.26595 0.27315 Eigenvalues --- 0.28070 0.28319 0.28738 0.29932 0.31265 Eigenvalues --- 0.32133 0.33068 0.36283 0.36710 0.36820 Eigenvalues --- 0.37026 0.37136 0.37169 0.37200 0.37223 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37249 0.37258 Eigenvalues --- 0.37283 0.37335 0.37363 0.37644 0.37743 Eigenvalues --- 0.39821 0.40884 0.44099 0.44567 0.46965 Eigenvalues --- 0.47855 0.50613 0.50785 0.593111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51882641D-03 EMin= 1.13723156D-03 Quartic linear search produced a step of 0.14786. Iteration 1 RMS(Cart)= 0.05868531 RMS(Int)= 0.00136327 Iteration 2 RMS(Cart)= 0.00213674 RMS(Int)= 0.00031403 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00031403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12472 -0.00030 -0.00015 -0.00036 -0.00051 2.12421 R2 2.12371 0.00015 0.00003 0.00208 0.00211 2.12582 R3 2.88034 0.00116 0.00046 0.00056 0.00117 2.88152 R4 2.78815 -0.00078 0.00137 -0.00623 -0.00472 2.78342 R5 2.11956 0.00082 -0.00013 0.00290 0.00277 2.12233 R6 2.12175 -0.00048 -0.00046 -0.00103 -0.00149 2.12026 R7 2.86994 0.00084 -0.00102 0.00287 0.00192 2.87187 R8 2.12086 0.00022 -0.00037 0.00144 0.00107 2.12193 R9 2.12285 -0.00072 -0.00052 -0.00208 -0.00260 2.12025 R10 2.86796 -0.00043 0.00155 0.00142 0.00293 2.87089 R11 2.12396 -0.00047 -0.00083 -0.00162 -0.00245 2.12151 R12 2.12030 0.00036 -0.00005 0.00073 0.00068 2.12099 R13 2.87007 0.00162 -0.00124 0.00166 0.00044 2.87051 R14 2.11752 0.00149 0.00057 0.00477 0.00534 2.12286 R15 2.12018 -0.00006 -0.00066 -0.00038 -0.00103 2.11915 R16 2.86559 0.00466 -0.00104 0.01202 0.01079 2.87638 R17 2.12019 0.00058 -0.00037 0.00097 0.00059 2.12078 R18 2.12015 0.00114 0.00035 0.00425 0.00460 2.12475 R19 2.85595 0.00433 -0.00019 0.01208 0.01185 2.86780 R20 2.12314 0.00002 0.00067 0.00113 0.00180 2.12494 R21 2.11936 0.00071 -0.00069 0.00207 0.00138 2.12074 R22 2.86998 0.00233 -0.00236 0.00481 0.00227 2.87225 R23 2.11962 0.00085 -0.00112 0.00066 -0.00046 2.11917 R24 2.11680 0.00090 -0.00006 0.00508 0.00501 2.12181 R25 2.86069 0.00421 -0.00289 0.00524 0.00223 2.86292 R26 2.12215 -0.00043 -0.00007 0.00128 0.00120 2.12335 R27 2.11929 0.00142 -0.00068 0.00225 0.00157 2.12086 R28 2.87006 0.00283 -0.00214 -0.00091 -0.00319 2.86687 R29 2.12305 0.00091 -0.00023 0.00322 0.00299 2.12604 R30 2.12496 0.00030 -0.00010 0.00174 0.00164 2.12659 R31 2.78319 0.00154 -0.00054 -0.00474 -0.00518 2.77801 R32 2.64962 0.00058 0.00000 0.00063 0.00072 2.65034 R33 2.65063 0.00040 -0.00033 -0.00067 -0.00106 2.64957 R34 2.63451 -0.00003 0.00055 -0.00130 -0.00060 2.63391 R35 2.03373 -0.00024 -0.00007 -0.00060 -0.00068 2.03306 R36 2.63418 0.00048 -0.00019 0.00034 0.00011 2.63429 R37 2.03333 0.00004 -0.00010 -0.00010 -0.00020 2.03313 R38 2.65265 -0.00024 0.00041 -0.00179 -0.00131 2.65133 R39 2.03342 -0.00006 -0.00005 -0.00019 -0.00023 2.03319 R40 2.65018 -0.00017 -0.00019 0.00027 0.00011 2.65028 R41 2.03281 0.00025 0.00001 0.00072 0.00072 2.03353 A1 1.86249 0.00035 -0.00095 0.00075 -0.00031 1.86218 A2 1.90208 -0.00061 0.00055 0.00152 0.00233 1.90440 A3 1.91920 -0.00046 -0.00003 0.00077 0.00100 1.92020 A4 1.89387 -0.00027 -0.00034 -0.00017 -0.00033 1.89354 A5 1.92160 -0.00094 -0.00047 -0.00752 -0.00781 1.91379 A6 1.96172 0.00185 0.00116 0.00452 0.00489 1.96661 A7 1.89549 -0.00025 -0.00017 -0.00357 -0.00385 1.89165 A8 1.88414 0.00020 0.00125 0.00199 0.00356 1.88769 A9 1.99479 -0.00020 -0.00057 0.00023 -0.00070 1.99409 A10 1.86449 -0.00012 -0.00124 -0.00431 -0.00559 1.85890 A11 1.90928 0.00059 0.00030 0.00707 0.00754 1.91682 A12 1.91113 -0.00021 0.00037 -0.00185 -0.00143 1.90969 A13 1.92819 -0.00053 0.00030 -0.00091 -0.00061 1.92758 A14 1.91015 0.00067 0.00085 0.00358 0.00452 1.91467 A15 1.95399 0.00000 -0.00070 0.00244 0.00155 1.95553 A16 1.86102 -0.00005 -0.00095 -0.00234 -0.00331 1.85771 A17 1.90727 0.00005 -0.00078 -0.00500 -0.00593 1.90134 A18 1.90070 -0.00013 0.00128 0.00205 0.00358 1.90429 A19 1.91661 -0.00128 -0.00085 -0.01191 -0.01303 1.90358 A20 1.89842 -0.00004 0.00116 -0.00153 -0.00006 1.89836 A21 1.96395 0.00034 -0.00095 0.00119 0.00019 1.96414 A22 1.85657 0.00023 -0.00003 0.00287 0.00278 1.85935 A23 1.91559 0.00042 0.00014 0.00830 0.00839 1.92398 A24 1.90950 0.00032 0.00061 0.00113 0.00180 1.91130 A25 1.89653 -0.00015 0.00133 0.00061 0.00219 1.89872 A26 1.91466 -0.00049 0.00018 -0.00375 -0.00309 1.91158 A27 1.96995 0.00088 -0.00177 0.01509 0.01200 1.98194 A28 1.86312 -0.00007 -0.00028 -0.00689 -0.00737 1.85575 A29 1.89075 0.00023 0.00069 0.00184 0.00312 1.89386 A30 1.92537 -0.00045 -0.00003 -0.00790 -0.00781 1.91756 A31 1.90513 0.00014 0.00109 0.00302 0.00471 1.90984 A32 1.92940 -0.00054 -0.00033 -0.00116 -0.00160 1.92780 A33 1.96049 0.00136 -0.00049 0.00623 0.00482 1.96531 A34 1.86873 -0.00010 -0.00083 -0.00613 -0.00709 1.86165 A35 1.90230 0.00000 0.00077 0.00208 0.00301 1.90531 A36 1.89537 -0.00092 -0.00022 -0.00460 -0.00447 1.89090 A37 1.89635 -0.00015 0.00000 -0.00512 -0.00526 1.89109 A38 1.90589 -0.00001 0.00107 0.00508 0.00595 1.91183 A39 1.95383 0.00133 -0.00216 0.00150 -0.00011 1.95372 A40 1.86758 0.00011 0.00007 -0.00303 -0.00287 1.86472 A41 1.93392 -0.00165 0.00111 -0.00133 -0.00078 1.93314 A42 1.90411 0.00032 0.00003 0.00279 0.00302 1.90713 A43 1.89631 -0.00014 0.00055 0.00103 0.00229 1.89860 A44 1.93139 -0.00063 0.00132 -0.01141 -0.00975 1.92164 A45 1.96084 0.00124 -0.00385 0.02347 0.01776 1.97859 A46 1.86599 0.00004 0.00029 -0.00423 -0.00425 1.86174 A47 1.89325 -0.00020 0.00070 -0.00427 -0.00315 1.89011 A48 1.91314 -0.00037 0.00120 -0.00575 -0.00391 1.90923 A49 1.90160 0.00048 0.00241 0.01413 0.01668 1.91828 A50 1.90086 0.00009 0.00053 -0.00740 -0.00649 1.89438 A51 1.98643 0.00043 -0.00387 0.01388 0.00924 1.99567 A52 1.86846 0.00004 0.00152 0.00333 0.00464 1.87310 A53 1.92523 -0.00124 0.00027 -0.01993 -0.01972 1.90551 A54 1.87742 0.00020 -0.00053 -0.00475 -0.00485 1.87257 A55 1.89616 -0.00023 -0.00110 -0.00846 -0.00922 1.88693 A56 1.89866 0.00038 0.00020 0.00512 0.00583 1.90449 A57 1.96843 -0.00008 -0.00070 -0.00096 -0.00332 1.96511 A58 1.86117 0.00012 0.00024 0.00443 0.00450 1.86566 A59 1.91630 0.00019 0.00079 -0.00817 -0.00680 1.90950 A60 1.91985 -0.00037 0.00060 0.00828 0.00918 1.92904 A61 2.10416 0.00029 -0.00052 -0.00671 -0.00704 2.09712 A62 2.09697 0.00033 0.00058 0.00592 0.00637 2.10334 A63 2.08069 -0.00063 0.00005 0.00056 0.00053 2.08122 A64 2.09952 0.00020 0.00008 0.00106 0.00110 2.10061 A65 2.09080 0.00010 -0.00044 -0.00172 -0.00214 2.08866 A66 2.09192 -0.00030 0.00047 0.00050 0.00097 2.09289 A67 2.10069 0.00022 0.00013 -0.00104 -0.00095 2.09974 A68 2.09386 -0.00009 -0.00010 0.00078 0.00067 2.09452 A69 2.08756 -0.00012 0.00011 0.00058 0.00066 2.08823 A70 2.10066 0.00032 -0.00003 -0.00055 -0.00063 2.10003 A71 2.08842 -0.00019 -0.00013 -0.00034 -0.00045 2.08796 A72 2.09316 -0.00012 0.00015 0.00102 0.00120 2.09436 A73 2.09997 0.00010 0.00043 0.00065 0.00114 2.10111 A74 2.09125 0.00004 -0.00043 -0.00039 -0.00087 2.09038 A75 2.09022 -0.00013 0.00003 -0.00001 -0.00002 2.09020 A76 2.09775 0.00028 0.00102 0.00173 0.00310 2.10086 A77 2.10150 -0.00006 -0.00046 -0.00124 -0.00213 2.09936 A78 2.07978 -0.00019 -0.00034 0.00078 0.00036 2.08014 D1 2.68762 -0.00015 0.00005 0.02261 0.02278 2.71040 D2 0.67216 0.00002 0.00093 0.02848 0.02948 0.70165 D3 -1.45867 0.00028 -0.00008 0.02924 0.02917 -1.42950 D4 0.66583 -0.00010 0.00107 0.02100 0.02207 0.68790 D5 -1.34963 0.00008 0.00195 0.02687 0.02877 -1.32086 D6 2.80272 0.00033 0.00094 0.02763 0.02846 2.83118 D7 -1.46353 0.00007 0.00115 0.02767 0.02899 -1.43454 D8 2.80420 0.00024 0.00203 0.03354 0.03569 2.83989 D9 0.67337 0.00050 0.00102 0.03430 0.03538 0.70874 D10 0.17531 0.00004 0.00183 -0.00983 -0.00803 0.16728 D11 -3.06493 0.00034 0.00415 0.00521 0.00920 -3.05573 D12 2.22265 -0.00037 0.00035 -0.01294 -0.01245 2.21020 D13 -1.01758 -0.00007 0.00267 0.00209 0.00477 -1.01281 D14 -1.94700 -0.00011 0.00037 -0.01538 -0.01507 -1.96207 D15 1.09595 0.00018 0.00269 -0.00035 0.00215 1.09810 D16 0.10616 -0.00009 0.00046 -0.00047 0.00019 0.10635 D17 2.15019 -0.00006 -0.00001 -0.00172 -0.00150 2.14870 D18 -2.02385 0.00023 0.00173 0.00489 0.00716 -2.01670 D19 2.23552 -0.00012 0.00007 0.00036 0.00038 2.23590 D20 -2.00364 -0.00010 -0.00041 -0.00088 -0.00131 -2.00495 D21 0.10551 0.00020 0.00133 0.00572 0.00734 0.11285 D22 -2.00984 -0.00005 -0.00104 -0.00183 -0.00287 -2.01270 D23 0.03419 -0.00003 -0.00151 -0.00307 -0.00456 0.02964 D24 2.14333 0.00027 0.00023 0.00353 0.00410 2.14743 D25 0.77876 -0.00106 -0.00442 -0.03187 -0.03639 0.74238 D26 -1.24643 -0.00061 -0.00457 -0.02784 -0.03252 -1.27895 D27 2.91808 -0.00122 -0.00553 -0.02898 -0.03488 2.88320 D28 -1.36318 -0.00042 -0.00377 -0.02884 -0.03248 -1.39566 D29 2.89481 0.00003 -0.00392 -0.02481 -0.02861 2.86620 D30 0.77614 -0.00057 -0.00488 -0.02595 -0.03097 0.74516 D31 2.89337 -0.00031 -0.00293 -0.02441 -0.02724 2.86613 D32 0.86818 0.00014 -0.00308 -0.02038 -0.02337 0.84481 D33 -1.25050 -0.00046 -0.00404 -0.02153 -0.02573 -1.27623 D34 2.35581 0.00011 -0.01398 -0.06436 -0.07785 2.27796 D35 0.32492 0.00054 -0.01449 -0.05438 -0.06856 0.25636 D36 -1.82978 0.00086 -0.01332 -0.05204 -0.06462 -1.89440 D37 -1.78748 -0.00100 -0.01564 -0.07285 -0.08843 -1.87591 D38 2.46480 -0.00056 -0.01615 -0.06286 -0.07913 2.38567 D39 0.31011 -0.00025 -0.01498 -0.06052 -0.07519 0.23492 D40 0.24347 -0.00029 -0.01525 -0.06400 -0.07916 0.16431 D41 -1.78743 0.00014 -0.01576 -0.05401 -0.06987 -1.85730 D42 2.34106 0.00046 -0.01459 -0.05167 -0.06592 2.27514 D43 -2.24414 -0.00018 0.01097 -0.02311 -0.01221 -2.25635 D44 -0.19302 -0.00054 0.01042 -0.02944 -0.01895 -0.21197 D45 1.92709 -0.00117 0.00957 -0.03187 -0.02251 1.90458 D46 -0.14323 0.00035 0.01200 -0.01157 0.00043 -0.14280 D47 1.90789 -0.00001 0.01145 -0.01790 -0.00631 1.90158 D48 -2.25519 -0.00064 0.01060 -0.02032 -0.00986 -2.26505 D49 1.89029 0.00015 0.01204 -0.02316 -0.01093 1.87936 D50 -2.34178 -0.00020 0.01150 -0.02950 -0.01767 -2.35945 D51 -0.22167 -0.00083 0.01064 -0.03192 -0.02122 -0.24289 D52 -1.10023 0.00058 0.00878 0.05350 0.06276 -1.03747 D53 0.93106 0.00063 0.00945 0.04983 0.05966 0.99072 D54 3.04149 0.00189 0.00881 0.05775 0.06746 3.10895 D55 3.06937 -0.00048 0.00720 0.04421 0.05152 3.12089 D56 -1.18253 -0.00043 0.00786 0.04054 0.04842 -1.13410 D57 0.92791 0.00083 0.00723 0.04846 0.05622 0.98413 D58 1.03922 0.00015 0.00788 0.05291 0.06077 1.09999 D59 3.07051 0.00020 0.00854 0.04924 0.05767 3.12818 D60 -1.10224 0.00146 0.00791 0.05716 0.06546 -1.03678 D61 -1.86369 -0.00020 0.02195 0.07920 0.10093 -1.76275 D62 0.17996 -0.00060 0.02337 0.06816 0.09160 0.27157 D63 2.32467 -0.00064 0.02315 0.06912 0.09198 2.41665 D64 2.29954 0.00023 0.02266 0.08566 0.10829 2.40782 D65 -1.94000 -0.00016 0.02408 0.07462 0.09896 -1.84104 D66 0.20470 -0.00021 0.02386 0.07558 0.09934 0.30404 D67 0.24778 0.00087 0.02191 0.08844 0.11041 0.35819 D68 2.29143 0.00047 0.02333 0.07740 0.10108 2.39251 D69 -1.84705 0.00042 0.02311 0.07836 0.10146 -1.74559 D70 0.66573 -0.00033 -0.01900 -0.00674 -0.02552 0.64020 D71 2.69820 0.00003 -0.01561 0.00095 -0.01434 2.68386 D72 -1.49063 0.00062 -0.01849 -0.00130 -0.01913 -1.50976 D73 -1.43087 -0.00080 -0.01773 -0.01984 -0.03750 -1.46838 D74 0.60160 -0.00044 -0.01433 -0.01214 -0.02631 0.57528 D75 2.69595 0.00015 -0.01721 -0.01440 -0.03111 2.66484 D76 2.82067 -0.00053 -0.01911 -0.00921 -0.02855 2.79212 D77 -1.43004 -0.00018 -0.01572 -0.00152 -0.01736 -1.44741 D78 0.66431 0.00042 -0.01860 -0.00377 -0.02216 0.64215 D79 -2.89076 -0.00098 -0.00907 -0.08048 -0.09003 -2.98079 D80 -0.87114 -0.00076 -0.00928 -0.07705 -0.08659 -0.95772 D81 1.26379 -0.00100 -0.00884 -0.06351 -0.07292 1.19088 D82 1.24896 -0.00097 -0.00964 -0.09385 -0.10341 1.14555 D83 -3.01461 -0.00075 -0.00984 -0.09042 -0.09997 -3.11457 D84 -0.87968 -0.00099 -0.00940 -0.07687 -0.08630 -0.96597 D85 -0.78322 -0.00046 -0.01130 -0.08440 -0.09584 -0.87906 D86 1.23640 -0.00024 -0.01150 -0.08097 -0.09239 1.14401 D87 -2.91186 -0.00048 -0.01106 -0.06743 -0.07872 -2.99058 D88 1.05905 -0.00053 0.01773 0.03066 0.04822 1.10727 D89 -2.02606 -0.00024 0.01565 0.03527 0.05103 -1.97503 D90 -1.05819 -0.00031 0.01904 0.04794 0.06689 -0.99130 D91 2.13988 -0.00002 0.01696 0.05255 0.06971 2.20959 D92 -3.10116 -0.00035 0.01793 0.04251 0.06006 -3.04110 D93 0.09692 -0.00006 0.01585 0.04712 0.06287 0.15979 D94 -3.00347 0.00007 -0.00589 -0.00919 -0.01463 -3.01810 D95 0.09129 -0.00001 -0.00349 -0.01319 -0.01644 0.07484 D96 0.08216 -0.00018 -0.00382 -0.01358 -0.01721 0.06495 D97 -3.10627 -0.00026 -0.00141 -0.01758 -0.01903 -3.12530 D98 3.01247 -0.00006 0.00541 0.00969 0.01467 3.02713 D99 -0.07908 -0.00017 0.00269 0.00236 0.00479 -0.07429 D100 -0.07340 0.00020 0.00339 0.01448 0.01770 -0.05570 D101 3.11824 0.00009 0.00066 0.00715 0.00783 3.12607 D102 -0.01091 -0.00002 0.00204 0.00228 0.00427 -0.00664 D103 3.08403 0.00014 0.00171 0.00559 0.00713 3.09116 D104 -3.10563 0.00005 -0.00034 0.00634 0.00617 -3.09946 D105 -0.01070 0.00021 -0.00066 0.00966 0.00903 -0.00167 D106 -0.00676 -0.00001 -0.00119 -0.00389 -0.00512 -0.01188 D107 -3.08471 -0.00023 -0.00155 -0.00837 -0.00977 -3.09448 D108 3.08497 0.00010 0.00151 0.00342 0.00472 3.08969 D109 0.00702 -0.00013 0.00116 -0.00107 0.00007 0.00709 D110 2.97495 0.00047 0.00251 0.02306 0.02530 3.00025 D111 -0.06922 0.00017 0.00023 0.00832 0.00840 -0.06082 D112 -0.11986 0.00032 0.00284 0.01976 0.02248 -0.09739 D113 3.11915 0.00002 0.00056 0.00503 0.00558 3.12473 D114 -2.96595 -0.00048 -0.00302 -0.02241 -0.02510 -2.99105 D115 0.07801 -0.00016 -0.00063 -0.00747 -0.00792 0.07008 D116 0.11203 -0.00025 -0.00268 -0.01794 -0.02048 0.09155 D117 -3.12719 0.00007 -0.00029 -0.00300 -0.00330 -3.13050 Item Value Threshold Converged? Maximum Force 0.004658 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.249062 0.001800 NO RMS Displacement 0.058497 0.001200 NO Predicted change in Energy=-9.810170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:53:15 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.426766 1.524322 1.783549 2 1 0 -0.600403 0.428196 1.604884 3 1 0 -1.375772 1.933669 2.227741 4 6 0 -0.181137 2.215363 0.446671 5 1 0 -0.456850 3.298962 0.552144 6 1 0 -0.887597 1.778619 -0.307674 7 6 0 1.244211 2.093752 -0.066327 8 1 0 1.841931 1.410542 0.594588 9 1 0 1.240573 1.625902 -1.086110 10 6 0 1.940597 3.441932 -0.140174 11 1 0 1.697525 4.031371 0.783856 12 1 0 1.520294 4.018499 -1.006574 13 6 0 3.445602 3.311872 -0.299653 14 1 0 3.777706 3.969266 -1.147883 15 1 0 3.701660 2.261148 -0.596238 16 6 0 4.225499 3.701874 0.947939 17 1 0 5.029980 4.433942 0.671579 18 1 0 3.554194 4.223166 1.684016 19 6 0 4.855442 2.506828 1.639364 20 1 0 4.036242 1.793234 1.929402 21 1 0 5.520049 1.962645 0.917143 22 6 0 5.667706 2.918018 2.856463 23 1 0 6.754688 2.921565 2.580730 24 1 0 5.408162 3.968344 3.156741 25 6 0 5.481109 1.994930 4.043177 26 1 0 5.376768 0.933497 3.689607 27 1 0 6.402092 2.045113 4.682595 28 6 0 4.298788 2.344205 4.927298 29 1 0 4.356287 1.710135 5.854869 30 1 0 4.389589 3.416105 5.257734 31 6 0 3.008469 2.118006 4.260219 32 6 0 2.632321 0.823211 3.874192 33 6 0 2.173917 3.198050 3.939456 34 6 0 1.482306 0.621243 3.113025 35 1 0 3.260049 -0.012262 4.129910 36 6 0 1.017878 2.994654 3.187487 37 1 0 2.443444 4.194695 4.242089 38 6 0 0.684723 1.710771 2.731881 39 1 0 1.229808 -0.371465 2.783832 40 1 0 0.406655 3.835467 2.909236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124083 0.000000 3 H 1.124937 1.804327 0.000000 4 C 1.524833 2.170532 2.163034 0.000000 5 H 2.160233 3.061072 2.348631 1.123089 0.000000 6 H 2.156442 2.358813 2.586635 1.121992 1.798964 7 C 2.557040 2.994932 3.486070 1.519728 2.174545 8 H 2.563896 2.819697 3.646157 2.182297 2.975286 9 H 3.320434 3.473491 4.233390 2.172128 2.892102 10 C 3.603102 4.310975 4.345133 2.520042 2.499499 11 H 3.434719 4.351715 3.991279 2.634568 2.287236 12 H 4.218619 4.920095 4.816067 2.873688 2.618479 13 C 4.746609 5.320996 5.615408 3.861679 3.994353 14 H 5.678788 6.267754 6.488207 4.614240 4.612035 15 H 4.821846 5.168403 5.819142 4.020680 4.437234 16 C 5.204186 5.868379 6.011546 4.677545 4.716290 17 H 6.283188 6.972680 7.050295 5.668193 5.604262 18 H 4.810584 5.627498 5.462783 4.417578 4.268930 19 C 5.374740 5.838505 6.285119 5.184071 5.479961 20 H 4.473481 4.844287 5.422050 4.490320 4.934768 21 H 6.025562 6.347239 7.019320 5.726144 6.135332 22 C 6.343196 6.859654 7.139665 6.364730 6.554784 23 H 7.359420 7.827293 8.197860 7.290994 7.500925 24 H 6.473430 7.144492 7.143158 6.454277 6.452160 25 C 6.342743 6.736818 7.093404 6.711519 7.010505 26 H 6.137030 6.350431 6.980988 6.561259 7.033505 27 H 7.437002 7.818034 8.156831 7.830130 8.104187 28 C 5.734652 6.221864 6.297362 6.337377 6.532199 29 H 6.283929 6.653909 6.786937 7.077575 7.335499 30 H 6.232662 6.868109 6.679660 6.743859 6.756054 31 C 4.276353 4.788551 4.835961 4.972546 5.210846 32 C 3.770989 3.969420 4.473111 4.647745 5.168010 33 C 3.769995 4.562803 4.138710 4.325680 4.290105 34 C 2.495519 2.578650 3.267231 3.523877 4.181939 35 H 4.632398 4.633881 5.375474 5.510928 6.130249 36 C 2.493976 3.422013 2.788613 3.091440 3.035203 37 H 4.627464 5.514197 4.874038 5.021093 4.778047 38 C 1.472924 2.136977 2.132951 2.495298 2.928616 39 H 2.709025 2.319278 3.523056 3.760953 4.614898 40 H 2.702435 3.784838 2.694127 3.005739 2.566975 6 7 8 9 10 6 H 0.000000 7 C 2.168447 0.000000 8 H 2.898255 1.122878 0.000000 9 H 2.271210 1.121987 1.797988 0.000000 10 C 3.285323 1.519209 2.162443 2.163976 0.000000 11 H 3.598497 2.163948 2.631619 3.080886 1.122654 12 H 3.362062 2.159846 3.077111 2.410205 1.122378 13 C 4.596470 2.526733 2.643196 2.884988 1.519009 14 H 5.222063 3.332554 3.651096 3.454303 2.160678 15 H 4.623568 2.519500 2.366472 2.588525 2.168776 16 C 5.605286 3.535940 3.325126 4.166150 2.544079 17 H 6.559527 4.511435 4.394375 5.033306 3.344745 18 H 5.447215 3.596405 3.468365 4.446597 2.557673 19 C 6.107679 4.015096 3.372632 4.612105 3.540833 20 H 5.408227 3.445095 2.596764 4.115468 3.375364 21 H 6.526252 4.389441 3.733284 4.737123 4.014809 22 C 7.367631 5.365578 4.693092 6.067368 4.810994 23 H 8.249468 6.169079 5.510275 6.747586 5.554239 24 H 7.512233 5.589343 5.081829 6.391996 4.813602 25 C 7.716030 5.903312 5.047563 6.665427 5.668286 26 H 7.478954 5.703618 4.722476 6.355707 5.724224 27 H 8.838177 7.011302 6.157073 7.752095 6.716781 28 C 7.390765 5.859134 5.067568 6.784520 5.696081 29 H 8.091967 6.700204 5.838004 7.608676 6.691428 30 H 7.842436 6.323578 5.679592 7.305168 5.927532 31 C 6.013332 4.672493 3.911287 5.652509 4.717689 32 C 5.548930 4.366785 3.424248 5.214007 4.842656 33 C 5.424552 4.257949 3.807039 5.347812 4.093568 34 C 4.319391 3.511873 2.663615 4.324409 4.330083 35 H 6.332643 5.109530 4.066193 5.828270 5.648542 36 C 4.162418 3.383807 3.148269 4.492962 3.482067 37 H 6.134623 4.941110 4.627914 6.036166 4.474789 38 C 3.422819 2.879178 2.448936 3.859175 3.580899 39 H 4.320147 3.768409 2.888430 4.355002 4.857677 40 H 4.031652 3.548105 3.646625 4.641162 3.436095 11 12 13 14 15 11 H 0.000000 12 H 1.799227 0.000000 13 C 2.178863 2.169301 0.000000 14 H 2.839476 2.262366 1.123368 0.000000 15 H 3.009136 2.831080 1.121405 1.796597 0.000000 16 C 2.554632 3.352389 1.522113 2.159743 2.175909 17 H 3.358560 3.912376 2.170850 2.257113 2.844790 18 H 2.072268 3.379041 2.185680 2.852031 3.011780 19 C 3.609510 4.517670 2.528939 3.327009 2.527743 20 H 3.433821 4.461138 2.761124 3.777782 2.590317 21 H 4.348457 4.891346 2.757596 3.365505 2.384526 22 C 4.614931 5.773659 3.879940 4.551045 4.027152 23 H 5.480449 6.439790 4.404429 4.884942 4.455362 24 H 4.404927 5.696598 4.028556 4.603062 4.462232 25 C 5.393123 6.729255 4.973711 5.809191 4.976091 26 H 5.619345 6.814965 5.029937 5.930785 4.789270 27 H 6.424822 7.751957 5.930287 6.677143 5.933387 28 C 5.175056 6.762701 5.383802 6.310323 5.556339 29 H 6.178375 7.775011 6.424410 7.380851 6.507605 30 H 5.257503 6.916450 5.637954 6.458507 6.006342 31 C 4.179071 5.793586 4.733797 5.767708 4.907767 32 C 4.551517 5.938716 4.927052 6.035794 4.816211 33 C 3.298361 5.056043 4.427210 5.389614 4.876915 34 C 4.135253 5.339839 4.768688 5.885020 4.623143 35 H 5.476178 6.757015 5.541239 6.631413 5.263068 36 C 2.704467 4.346358 4.260823 5.230865 4.696518 37 H 3.541531 5.332140 4.734038 5.557236 5.360141 38 C 3.194644 4.472117 4.401838 5.451598 4.525616 39 H 4.858356 5.807180 5.290046 6.386870 4.946269 40 H 2.494387 4.075201 4.450429 5.276562 5.062004 16 17 18 19 20 16 C 0.000000 17 H 1.122269 0.000000 18 H 1.124369 1.802054 0.000000 19 C 1.517574 2.163525 2.154311 0.000000 20 H 2.154529 3.089170 2.489409 1.124467 0.000000 21 H 2.168347 2.531359 3.092352 1.122249 1.804176 22 C 2.517311 2.734673 2.746812 1.519928 2.187752 23 H 3.109933 2.984419 3.569513 2.159933 3.014516 24 H 2.519624 2.556527 2.381396 2.178064 2.849497 25 C 3.751095 4.185686 3.774080 2.536103 2.568340 26 H 4.062767 4.634854 4.262170 2.636408 2.373706 27 H 4.629262 4.865947 4.673961 3.444788 3.638786 28 C 4.205227 4.797164 3.821491 3.338685 3.059392 29 H 5.297366 5.894020 4.935047 4.319069 3.939369 30 H 4.322374 4.741193 3.757750 3.759840 3.719725 31 C 3.867945 4.725294 3.371400 3.229763 2.567976 32 C 4.403167 5.389145 4.148062 3.573694 2.587305 33 C 3.662240 4.512599 2.836025 3.599831 3.079299 34 C 4.658647 5.751810 4.394160 4.135837 3.049117 35 H 4.985163 5.904358 4.899773 3.885089 2.950344 36 C 3.975496 4.949576 3.194146 4.166719 3.483778 37 H 3.777567 4.415421 2.788962 3.929478 3.694935 38 C 4.436670 5.526461 3.955252 4.384312 3.447239 39 H 5.379290 6.480344 5.265264 4.768605 3.645826 40 H 4.295126 5.171114 3.399776 4.813477 4.278399 21 22 23 24 25 21 H 0.000000 22 C 2.166911 0.000000 23 H 2.282845 1.121414 0.000000 24 H 3.008513 1.122815 1.800185 0.000000 25 C 3.126443 1.514992 2.149280 2.164591 0.000000 26 H 2.960782 2.171889 2.660956 3.081434 1.123628 27 H 3.868259 2.153147 2.304414 2.648574 1.122311 28 C 4.209324 2.547853 3.445456 2.646396 1.517085 29 H 5.079295 3.488444 4.235549 3.672308 2.151409 30 H 4.714999 2.765461 3.606191 2.399298 2.164787 31 C 4.184295 3.111606 4.183365 3.224894 2.485197 32 C 4.287356 3.825906 4.803128 4.255808 3.084976 33 C 4.675169 3.668495 4.786025 3.415602 3.520764 34 C 4.787967 4.781064 5.776922 5.159200 4.329275 35 H 4.396559 4.000628 4.818693 4.626735 2.994904 36 C 5.146751 4.662226 5.769270 4.497067 4.653180 37 H 5.050031 3.734398 4.792473 3.165244 3.755788 38 C 5.170792 5.128654 6.191392 5.252430 4.980519 39 H 5.228648 5.524574 6.435029 6.035864 5.025867 40 H 5.798508 5.340707 6.421889 5.009390 5.515749 26 27 28 29 30 26 H 0.000000 27 H 1.809145 0.000000 28 C 2.164259 2.138510 0.000000 29 H 2.516527 2.381545 1.125050 0.000000 30 H 3.097884 2.502113 1.125345 1.807764 0.000000 31 C 2.708782 3.420584 1.470062 2.127411 2.141865 32 C 2.752857 4.044470 2.489893 2.771601 3.424219 33 C 3.930506 4.445108 2.493984 3.262734 2.587393 34 C 3.949276 5.356795 3.767327 4.118635 4.567638 35 H 2.359836 3.796142 2.695875 2.672802 3.781738 36 C 4.847722 5.668045 3.770198 4.462049 3.978941 37 H 4.420977 4.526106 2.708528 3.526054 2.329209 38 C 4.851462 6.050238 4.275811 4.820107 4.797304 39 H 4.440792 6.016451 4.624711 4.851721 5.518160 40 H 5.807963 6.503494 4.630889 5.365946 4.642743 31 32 33 34 35 31 C 0.000000 32 C 1.402498 0.000000 33 C 1.402092 2.419557 0.000000 34 C 2.426010 1.393808 2.793072 0.000000 35 H 2.149026 1.075848 3.394416 2.143771 0.000000 36 C 2.425225 2.791622 1.394007 2.419569 3.867432 37 H 2.152259 3.396753 1.075887 3.868867 4.286947 38 C 2.810952 2.426062 2.426507 1.403026 3.399357 39 H 3.397178 2.140836 3.868882 1.075915 2.462282 40 H 3.397685 3.867611 2.142631 3.395555 4.943371 36 37 38 39 40 36 C 0.000000 37 H 2.141150 0.000000 38 C 1.402470 3.397603 0.000000 39 H 3.396853 4.944618 2.153027 0.000000 40 H 1.076097 2.460498 2.150142 4.288541 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): 0.7251297 0.4718910 0.3329907 Leave Link 202 at Tue Nov 10 14:53:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:15 2009, MaxMem= 104857600 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= 556.962163496 ECS= 6.586231637 EG= 0.703649691 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.252044824 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 651.6918963325 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 Tue Nov 10 14:53:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:53:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:16 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.295593886586403E-01 DIIS: error= 7.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.295593886586403E-01 IErMin= 1 ErrMin= 7.45D-03 ErrMax= 7.45D-03 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.45D-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=1.25D-03 MaxDP=1.74D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.419137303658772E-01 Delta-E= -0.012354341707 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.419137303658772E-01 IErMin= 2 ErrMin= 3.25D-03 ErrMax= 3.25D-03 EMaxC= 1.00D-01 BMatC= 5.48D-04 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.609D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=1.25D-02 DE=-1.24D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.447004468387604E-01 Delta-E= -0.002786716473 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.447004468387604E-01 IErMin= 3 ErrMin= 4.02D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 9.94D-06 BMatP= 5.48D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.190D+00-0.593D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.591D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.93D-03 DE=-2.79D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.447565930545579E-01 Delta-E= -0.000056146216 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.447565930545579E-01 IErMin= 4 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 9.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-01 0.257D+00-0.669D+00 0.149D+01 Coeff: -0.808D-01 0.257D+00-0.669D+00 0.149D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.70D-04 DE=-5.61D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.447577533150252E-01 Delta-E= -0.000001160260 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.447577533150252E-01 IErMin= 5 ErrMin= 9.27D-06 ErrMax= 9.27D-06 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-01-0.782D-01 0.208D+00-0.583D+00 0.143D+01 Coeff: 0.245D-01-0.782D-01 0.208D+00-0.583D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=3.71D-05 DE=-1.16D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.447577990740911E-01 Delta-E= -0.000000045759 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.447577990740911E-01 IErMin= 6 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.166D-01-0.447D-01 0.135D+00-0.461D+00 0.136D+01 Coeff: -0.522D-02 0.166D-01-0.447D-01 0.135D+00-0.461D+00 0.136D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=7.63D-06 DE=-4.58D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.447578006059075E-01 Delta-E= -0.000000001532 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.447578006059075E-01 IErMin= 7 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.154D-02 0.420D-02-0.140D-01 0.654D-01-0.338D+00 Coeff-Com: 0.128D+01 Coeff: 0.481D-03-0.154D-02 0.420D-02-0.140D-01 0.654D-01-0.338D+00 Coeff: 0.128D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.49D-06 DE=-1.53D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.447578006823051E-01 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.447578006823051E-01 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.731D-03 0.193D-02-0.527D-02 0.110D-01 0.197D-01 Coeff-Com: -0.456D+00 0.143D+01 Coeff: 0.230D-03-0.731D-03 0.193D-02-0.527D-02 0.110D-01 0.197D-01 Coeff: -0.456D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=1.41D-06 DE=-7.64D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.447578006982212E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.447578006982212E-01 IErMin= 9 ErrMin= 7.32D-08 ErrMax= 7.32D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.470D-03-0.126D-02 0.366D-02-0.109D-01 0.209D-01 Coeff-Com: 0.104D+00-0.731D+00 0.162D+01 Coeff: -0.147D-03 0.470D-03-0.126D-02 0.366D-02-0.109D-01 0.209D-01 Coeff: 0.104D+00-0.731D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=8.19D-07 DE=-1.59D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.447578006998128E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.447578006998128E-01 IErMin=10 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.520D-04 0.143D-03-0.447D-03 0.183D-02-0.873D-02 Coeff-Com: 0.319D-01 0.212D-01-0.682D+00 0.164D+01 Coeff: 0.162D-04-0.520D-04 0.143D-03-0.447D-03 0.183D-02-0.873D-02 Coeff: 0.319D-01 0.212D-01-0.682D+00 0.164D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.90D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.447578006993581E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.97D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin=-0.447578006998128E-01 IErMin=11 ErrMin= 9.97D-09 ErrMax= 9.97D-09 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 6.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-05-0.133D-04 0.351D-04-0.816D-04 0.220D-03-0.831D-03 Coeff-Com: 0.341D-02 0.203D-01-0.182D-01-0.370D+00 0.136D+01 Coeff: 0.416D-05-0.133D-04 0.351D-04-0.816D-04 0.220D-03-0.831D-03 Coeff: 0.341D-02 0.203D-01-0.182D-01-0.370D+00 0.136D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=1.66D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.62D-09 MaxDP=1.66D-07 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.447578006994E-01 A.U. after 12 cycles Convg = 0.8616D-08 -V/T = 0.9997 KE=-1.436634561150D+02 PE=-1.100333840175D+03 EE= 5.922606421571D+02 Leave Link 502 at Tue Nov 10 14:53:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:53:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:53:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:53:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.34181665D-02 1.68964138D-03-5.60437394D-02 Cartesian Forces: Max 0.017587982 RMS 0.005356874 Leave Link 716 at Tue Nov 10 14:53:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:53:17 2009, MaxMem= 104857600 cpu: 0.0 (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 203.2562016732 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 Tue Nov 10 14:53:17 2009, MaxMem= 104857600 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 5.419D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:53:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:53:17 2009, MaxMem= 104857600 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= -231.084935454488 Leave Link 401 at Tue Nov 10 14:53:18 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:53:19 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000164 CU -0.000126 UV -0.000154 TOTAL -230.774460 ITN= 1 MaxIt= 64 E= -230.7740165941 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7745937045 DE=-5.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7746737881 DE=-8.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7746896188 DE=-1.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7746936270 DE=-4.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7746948450 DE=-1.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7746952688 DE=-4.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7746954943 DE=-2.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7746955752 DE=-8.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7746956124 DE=-3.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7746956313 DE=-1.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7746956416 DE=-1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7746956473 DE=-5.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7746956506 ( 1) 0.9384724 ( 3)-0.1533207 ( 31)-0.1482316 ( 17) 0.1384962 ( 13)-0.1157289 ( 36)-0.1115558 ( 64)-0.1112091 ( 60)-0.0420192 ( 29)-0.0415729 ( 101)-0.0390690 ( 67) 0.0336588 ( 69)-0.0335336 ( 11)-0.0332406 ( 42) 0.0331844 ( 14)-0.0329015 ( 40)-0.0328171 ( 78) 0.0318033 ( 105) 0.0262652 ( 142) 0.0258069 ( 135) 0.0142847 ( 171) 0.0141397 ( 57) 0.0135561 ( 53)-0.0133726 ( 160) 0.0123361 ( 50) 0.0111372 ( 51)-0.0109342 ( 91)-0.0109320 ( 84) 0.0107538 ( 145)-0.0103149 ( 116)-0.0101344 ( 163)-0.0097799 ( 98) 0.0092834 ( 133) 0.0089331 ( 131)-0.0075486 ( 110) 0.0074743 ( 55) 0.0072645 ( 46)-0.0071865 ( 146) 0.0071002 ( 122) 0.0069974 ( 126)-0.0062437 ( 93) 0.0062072 ( 82)-0.0057844 ( 121) 0.0057613 ( 175)-0.0048524 ( 128)-0.0042320 ( 119) 0.0039087 ( 158) 0.0018026 ( 162) 0.0017846 ( 62)-0.0001829 ( 73)-0.0001652 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195889D+01 2 -0.275687D-06 0.189856D+01 3 0.115874D-07 0.188099D-07 0.189542D+01 4 -0.331373D-06 -0.610301D-06 0.136762D-06 0.105967D+00 5 0.141281D-06 0.431741D-07 -0.598323D-07 0.198710D-07 0.102714D+00 6 0.748262D-07 -0.785034D-07 -0.520060D-06 0.804939D-08 -0.361594D-06 6 6 0.384376D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:53:56 2009, MaxMem= 104857600 cpu: 36.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:53:57 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433445 TIMES. Leave Link 702 at Tue Nov 10 14:54:00 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876450 KCalc= 0 KAssym= 607884 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:54:12 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.95207931D-02 9.21683094D-03-5.92940083D-02 Cartesian Forces: Max 0.014010560 RMS 0.002738641 Leave Link 716 at Tue Nov 10 14:54:12 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:12 2009, MaxMem= 104857600 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= 85.943364380 ECS= 2.335837526 EG= 0.202915155 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.482117062 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 119.7665388966 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 Tue Nov 10 14:54:12 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.403646231839616E-01 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.403646231839616E-01 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-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=9.19D-04 MaxDP=6.34D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.396461892644879E-01 Delta-E= -0.000718433919 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.396461892644879E-01 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.671D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.663D+00 0.166D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.37D-04 MaxDP=5.04D-03 DE=-7.18D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.394441398466654E-01 Delta-E= -0.000202049418 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.394441398466654E-01 IErMin= 3 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.263D+00-0.763D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.762D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=8.89D-04 DE=-2.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.394376560725220E-01 Delta-E= -0.000006483774 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.394376560725220E-01 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 9.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.342D+00-0.752D+00 0.153D+01 Coeff: -0.116D+00 0.342D+00-0.752D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=9.56D-05 DE=-6.48D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.394375244606948E-01 Delta-E= -0.000000131612 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.394375244606948E-01 IErMin= 5 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-01-0.938D-01 0.208D+00-0.489D+00 0.134D+01 Coeff: 0.317D-01-0.938D-01 0.208D+00-0.489D+00 0.134D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.37D-05 DE=-1.32D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.394375218165095E-01 Delta-E= -0.000000002644 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.394375218165095E-01 IErMin= 6 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.325D-01-0.725D-01 0.178D+00-0.616D+00 0.149D+01 Coeff: -0.110D-01 0.325D-01-0.725D-01 0.178D+00-0.616D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=5.24D-06 DE=-2.64D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.394375215578435E-01 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.394375215578435E-01 IErMin= 7 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.552D-02 0.124D-01-0.324D-01 0.145D+00-0.647D+00 Coeff-Com: 0.153D+01 Coeff: 0.186D-02-0.552D-02 0.124D-01-0.324D-01 0.145D+00-0.647D+00 Coeff: 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=2.75D-06 DE=-2.59D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.394375215066418E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.394375215066418E-01 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.138D-02 0.300D-02-0.577D-02-0.422D-02 0.217D+00 Coeff-Com: -0.108D+01 0.187D+01 Coeff: 0.467D-03-0.138D-02 0.300D-02-0.577D-02-0.422D-02 0.217D+00 Coeff: -0.108D+01 0.187D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.81D-06 DE=-5.12D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.394375214936531E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.394375214936531E-01 IErMin= 9 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 9.35D-14 BMatP= 8.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.134D-02-0.295D-02 0.676D-02-0.160D-01-0.244D-01 Coeff-Com: 0.348D+00-0.996D+00 0.168D+01 Coeff: -0.453D-03 0.134D-02-0.295D-02 0.676D-02-0.160D-01-0.244D-01 Coeff: 0.348D+00-0.996D+00 0.168D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=6.68D-07 DE=-1.30D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.394375214923457E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.35D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.394375214923457E-01 IErMin=10 ErrMin= 9.35D-09 ErrMax= 9.35D-09 EMaxC= 1.00D-01 BMatC= 6.63D-15 BMatP= 9.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.411D-03 0.902D-03-0.208D-02 0.541D-02 0.355D-02 Coeff-Com: -0.961D-01 0.318D+00-0.738D+00 0.151D+01 Coeff: 0.139D-03-0.411D-03 0.902D-03-0.208D-02 0.541D-02 0.355D-02 Coeff: -0.961D-01 0.318D+00-0.738D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.23D-07 DE=-1.31D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.394375214923173E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.394375214923173E-01 IErMin=11 ErrMin= 2.06D-09 ErrMax= 2.06D-09 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 6.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-04 0.132D-03-0.288D-03 0.649D-03-0.160D-02-0.256D-02 Coeff-Com: 0.374D-01-0.118D+00 0.281D+00-0.764D+00 0.157D+01 Coeff: -0.447D-04 0.132D-03-0.288D-03 0.649D-03-0.160D-02-0.256D-02 Coeff: 0.374D-01-0.118D+00 0.281D+00-0.764D+00 0.157D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=2.73D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=4.85D-09 MaxDP=2.73D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.394375214923E-01 A.U. after 12 cycles Convg = 0.4851D-08 -V/T = 1.0008 KE=-4.958952678281D+01 PE=-1.690347642245D+02 EE= 9.889718963223D+01 Leave Link 502 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.38411359D-02 1.04576832D-02-6.92247139D-02 Cartesian Forces: Max 0.029064208 RMS 0.007266650 Leave Link 716 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 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: 0.039437521492 ONIOM: gridpoint 2 method: high system: model energy: -230.774695650575 ONIOM: gridpoint 3 method: low system: real energy: -0.044757800699 ONIOM: extrapolated energy = -230.858890972767 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 4.90978236D-02 4.48789110D-04-4.61130337D-02 ONIOM: Dipole moment (Debye): X= 0.1248 Y= 0.0011 Z= -0.1172 Tot= 0.1712 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.90978236D-02 4.48789110D-04-4.61130337D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780032 -0.000252810 -0.000442855 2 1 0.000387558 0.000180730 -0.000359709 3 1 0.000023139 -0.000124717 -0.000278937 4 6 0.000067364 0.000346504 0.000468749 5 1 0.000498252 0.000025655 -0.000049668 6 1 -0.000002158 -0.000351787 0.000198634 7 6 0.000100336 0.000405526 -0.000252095 8 1 -0.000575404 -0.000410188 0.000462995 9 1 -0.000344944 0.000463683 -0.000034753 10 6 -0.000552268 -0.000892736 -0.000569934 11 1 0.000019948 -0.000050738 0.000510573 12 1 0.000218775 -0.000158269 -0.000071389 13 6 0.000807682 0.000972812 0.001514163 14 1 -0.000420504 0.000081254 0.000545046 15 1 0.000603264 -0.000433360 -0.000073696 16 6 -0.000036299 -0.000838290 -0.000295352 17 1 0.000040915 -0.000620486 -0.000346152 18 1 0.000374049 0.000001795 -0.000633735 19 6 -0.000382147 0.000635597 -0.001611458 20 1 0.000870237 0.000424003 0.000999249 21 1 -0.000226043 0.000128233 0.000224878 22 6 -0.002319363 0.000227533 -0.001041974 23 1 0.000864822 0.000421317 -0.000596709 24 1 -0.000327371 -0.000488028 0.000207468 25 6 0.002651211 -0.001830688 -0.000811552 26 1 0.000520201 0.001008698 -0.000218635 27 1 0.001307100 -0.000259734 0.000064771 28 6 0.000023259 0.001600887 0.003217012 29 1 -0.000348149 -0.000089330 0.000531565 30 1 -0.000198147 -0.000744948 -0.000208875 31 6 -0.002609744 0.000353173 -0.000966959 32 6 -0.000452019 -0.000069730 -0.000377729 33 6 -0.000563986 -0.000066455 0.000575755 34 6 0.000399722 0.000039309 -0.000214899 35 1 -0.000295427 -0.000279232 0.000019651 36 6 0.000178957 0.000232211 -0.000459391 37 1 0.000054909 0.000041518 0.000049255 38 6 0.000645483 0.000498137 0.000366910 39 1 -0.000099056 -0.000005802 -0.000039180 40 1 -0.000124123 -0.000121246 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217012 RMS 0.000728905 Leave Link 716 at Tue Nov 10 14:54:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004544972 RMS 0.000554295 Search for a local minimum. Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55429D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -9.64D-04 DEPred=-9.81D-04 R= 9.83D-01 SS= 1.41D+00 RLast= 5.48D-01 DXNew= 5.0454D+00 1.6432D+00 Trust test= 9.83D-01 RLast= 5.48D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00091 0.00169 0.00276 0.00301 0.00478 Eigenvalues --- 0.00673 0.00986 0.01048 0.01607 0.01679 Eigenvalues --- 0.01812 0.01883 0.01910 0.02030 0.02239 Eigenvalues --- 0.02348 0.02437 0.02716 0.03219 0.03378 Eigenvalues --- 0.03478 0.03598 0.03918 0.04280 0.04474 Eigenvalues --- 0.04530 0.04652 0.04682 0.04777 0.04822 Eigenvalues --- 0.04943 0.05003 0.05137 0.05302 0.05921 Eigenvalues --- 0.06264 0.06404 0.07976 0.08091 0.08273 Eigenvalues --- 0.08344 0.08463 0.08518 0.08672 0.08695 Eigenvalues --- 0.08857 0.09282 0.09389 0.09740 0.10011 Eigenvalues --- 0.11858 0.12212 0.12310 0.12433 0.12753 Eigenvalues --- 0.12792 0.13469 0.13983 0.15942 0.15993 Eigenvalues --- 0.15998 0.16094 0.16425 0.20236 0.20536 Eigenvalues --- 0.21402 0.22113 0.22264 0.22979 0.23139 Eigenvalues --- 0.23902 0.24122 0.24962 0.26888 0.27369 Eigenvalues --- 0.28128 0.28410 0.29789 0.30049 0.31316 Eigenvalues --- 0.32963 0.34248 0.36649 0.36742 0.36963 Eigenvalues --- 0.37030 0.37093 0.37172 0.37199 0.37224 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37243 0.37245 0.37253 Eigenvalues --- 0.37293 0.37348 0.37507 0.37644 0.39254 Eigenvalues --- 0.40299 0.40863 0.44057 0.44395 0.46466 Eigenvalues --- 0.47523 0.49636 0.51190 0.584571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.70075187D-04. DIIS coeffs: 1.34913 -0.34913 Iteration 1 RMS(Cart)= 0.11707779 RMS(Int)= 0.00993007 Iteration 2 RMS(Cart)= 0.01556688 RMS(Int)= 0.00124998 Iteration 3 RMS(Cart)= 0.00019606 RMS(Int)= 0.00124315 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00124315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12421 -0.00018 -0.00018 -0.00095 -0.00113 2.12308 R2 2.12582 -0.00018 0.00074 -0.00036 0.00038 2.12620 R3 2.88152 -0.00096 0.00041 -0.00228 -0.00122 2.88029 R4 2.78342 0.00064 -0.00165 0.00605 0.00504 2.78846 R5 2.12233 -0.00010 0.00097 -0.00023 0.00074 2.12307 R6 2.12026 0.00000 -0.00052 -0.00078 -0.00130 2.11896 R7 2.87187 -0.00073 0.00067 -0.00305 -0.00243 2.86944 R8 2.12193 0.00022 0.00037 0.00096 0.00134 2.12327 R9 2.12025 -0.00016 -0.00091 -0.00177 -0.00268 2.11757 R10 2.87089 -0.00078 0.00102 0.00309 0.00414 2.87503 R11 2.12151 0.00039 -0.00085 -0.00089 -0.00174 2.11977 R12 2.12099 -0.00011 0.00024 -0.00150 -0.00126 2.11972 R13 2.87051 0.00036 0.00015 0.00628 0.00618 2.87669 R14 2.12286 -0.00049 0.00186 -0.00309 -0.00123 2.12163 R15 2.11915 0.00056 -0.00036 0.00080 0.00044 2.11959 R16 2.87638 -0.00190 0.00377 -0.00701 -0.00386 2.87252 R17 2.12078 -0.00029 0.00021 -0.00302 -0.00281 2.11797 R18 2.12475 -0.00064 0.00161 -0.00208 -0.00047 2.12428 R19 2.86780 -0.00145 0.00414 -0.00338 0.00011 2.86791 R20 2.12494 -0.00065 0.00063 -0.00220 -0.00158 2.12336 R21 2.12074 -0.00034 0.00048 -0.00367 -0.00319 2.11756 R22 2.87225 -0.00082 0.00079 -0.00682 -0.00665 2.86560 R23 2.11917 0.00099 -0.00016 0.00005 -0.00011 2.11906 R24 2.12181 -0.00033 0.00175 -0.00105 0.00070 2.12252 R25 2.86292 0.00114 0.00078 0.00277 0.00291 2.86583 R26 2.12335 -0.00093 0.00042 -0.00419 -0.00377 2.11958 R27 2.12086 0.00110 0.00055 0.00107 0.00162 2.12248 R28 2.86687 0.00454 -0.00111 0.01343 0.01217 2.87905 R29 2.12604 0.00047 0.00104 -0.00005 0.00099 2.12703 R30 2.12659 -0.00079 0.00057 -0.00371 -0.00313 2.12346 R31 2.77801 0.00358 -0.00181 0.00695 0.00570 2.78372 R32 2.65034 0.00070 0.00025 -0.00083 -0.00036 2.64998 R33 2.64957 0.00029 -0.00037 0.00055 0.00020 2.64976 R34 2.63391 -0.00020 -0.00021 -0.00063 -0.00013 2.63378 R35 2.03306 0.00005 -0.00024 0.00030 0.00006 2.03312 R36 2.63429 0.00014 0.00004 0.00019 0.00013 2.63442 R37 2.03313 0.00007 -0.00007 0.00002 -0.00005 2.03308 R38 2.65133 -0.00020 -0.00046 0.00017 0.00021 2.65155 R39 2.03319 0.00004 -0.00008 -0.00012 -0.00020 2.03298 R40 2.65028 -0.00004 0.00004 -0.00118 -0.00127 2.64901 R41 2.03353 -0.00002 0.00025 0.00011 0.00036 2.03389 A1 1.86218 0.00010 -0.00011 0.00237 0.00186 1.86404 A2 1.90440 -0.00047 0.00081 -0.00562 -0.00348 1.90092 A3 1.92020 0.00044 0.00035 -0.00224 -0.00119 1.91901 A4 1.89354 0.00023 -0.00012 0.00125 0.00160 1.89514 A5 1.91379 -0.00003 -0.00273 0.00039 -0.00115 1.91264 A6 1.96661 -0.00026 0.00171 0.00382 0.00237 1.96898 A7 1.89165 0.00032 -0.00134 0.00893 0.00760 1.89924 A8 1.88769 0.00002 0.00124 -0.00313 -0.00081 1.88689 A9 1.99409 -0.00055 -0.00024 -0.01091 -0.01300 1.98109 A10 1.85890 0.00010 -0.00195 0.00497 0.00274 1.86164 A11 1.91682 0.00017 0.00263 0.00214 0.00513 1.92195 A12 1.90969 -0.00002 -0.00050 -0.00094 -0.00074 1.90895 A13 1.92758 -0.00052 -0.00021 -0.01334 -0.01366 1.91392 A14 1.91467 -0.00016 0.00158 -0.00072 0.00185 1.91652 A15 1.95553 0.00011 0.00054 0.00033 -0.00063 1.95491 A16 1.85771 0.00023 -0.00116 0.00652 0.00512 1.86282 A17 1.90134 0.00048 -0.00207 0.00761 0.00539 1.90672 A18 1.90429 -0.00012 0.00125 0.00007 0.00234 1.90663 A19 1.90358 -0.00047 -0.00455 -0.00832 -0.01358 1.89000 A20 1.89836 -0.00049 -0.00002 0.00240 0.00341 1.90177 A21 1.96414 0.00153 0.00007 0.00248 0.00204 1.96618 A22 1.85935 0.00039 0.00097 0.00085 0.00171 1.86107 A23 1.92398 -0.00039 0.00293 0.00474 0.00727 1.93125 A24 1.91130 -0.00062 0.00063 -0.00225 -0.00094 1.91036 A25 1.89872 -0.00055 0.00076 0.00088 0.00344 1.90216 A26 1.91158 0.00021 -0.00108 0.00695 0.00718 1.91876 A27 1.98194 0.00083 0.00419 -0.00405 -0.00510 1.97685 A28 1.85575 0.00022 -0.00257 0.00116 -0.00222 1.85353 A29 1.89386 -0.00035 0.00109 0.00157 0.00507 1.89893 A30 1.91756 -0.00040 -0.00273 -0.00617 -0.00814 1.90942 A31 1.90984 -0.00026 0.00165 0.00267 0.00680 1.91665 A32 1.92780 -0.00030 -0.00056 -0.00143 -0.00187 1.92593 A33 1.96531 0.00054 0.00168 -0.00370 -0.00650 1.95880 A34 1.86165 0.00019 -0.00247 0.00122 -0.00194 1.85970 A35 1.90531 -0.00038 0.00105 0.00023 0.00292 1.90824 A36 1.89090 0.00018 -0.00156 0.00127 0.00079 1.89169 A37 1.89109 0.00108 -0.00184 0.00696 0.00358 1.89467 A38 1.91183 -0.00039 0.00208 0.00562 0.00709 1.91892 A39 1.95372 -0.00014 -0.00004 -0.00475 -0.00165 1.95207 A40 1.86472 0.00012 -0.00100 0.00430 0.00383 1.86855 A41 1.93314 -0.00111 -0.00027 -0.02127 -0.02366 1.90949 A42 1.90713 0.00045 0.00105 0.00970 0.01096 1.91809 A43 1.89860 -0.00019 0.00080 -0.00085 0.00269 1.90129 A44 1.92164 0.00020 -0.00341 0.00462 0.00271 1.92434 A45 1.97859 -0.00027 0.00620 -0.01686 -0.01779 1.96081 A46 1.86174 0.00000 -0.00148 0.00319 0.00059 1.86233 A47 1.89011 0.00027 -0.00110 0.01029 0.01168 1.90179 A48 1.90923 0.00001 -0.00136 0.00087 0.00127 1.91050 A49 1.91828 -0.00063 0.00582 -0.00196 0.00388 1.92215 A50 1.89438 0.00024 -0.00227 0.00622 0.00581 1.90018 A51 1.99567 -0.00058 0.00323 -0.01313 -0.01320 1.98247 A52 1.87310 -0.00023 0.00162 0.00366 0.00475 1.87785 A53 1.90551 0.00068 -0.00689 -0.00219 -0.00872 1.89679 A54 1.87257 0.00056 -0.00169 0.00872 0.00866 1.88122 A55 1.88693 0.00029 -0.00322 0.00384 0.00155 1.88849 A56 1.90449 -0.00010 0.00203 0.00178 0.00580 1.91029 A57 1.96511 0.00040 -0.00116 -0.00788 -0.01429 1.95082 A58 1.86566 -0.00004 0.00157 0.00302 0.00391 1.86958 A59 1.90950 -0.00003 -0.00237 0.00125 0.00130 1.91080 A60 1.92904 -0.00052 0.00321 -0.00133 0.00255 1.93159 A61 2.09712 0.00072 -0.00246 -0.00463 -0.00570 2.09142 A62 2.10334 -0.00035 0.00222 0.00470 0.00573 2.10908 A63 2.08122 -0.00037 0.00019 0.00009 0.00002 2.08125 A64 2.10061 0.00012 0.00038 -0.00029 -0.00012 2.10050 A65 2.08866 0.00030 -0.00075 -0.00023 -0.00089 2.08778 A66 2.09289 -0.00042 0.00034 0.00087 0.00126 2.09415 A67 2.09974 0.00009 -0.00033 0.00035 0.00032 2.10007 A68 2.09452 -0.00010 0.00023 -0.00012 -0.00004 2.09449 A69 2.08823 0.00000 0.00023 -0.00025 -0.00021 2.08801 A70 2.10003 0.00006 -0.00022 0.00084 0.00071 2.10073 A71 2.08796 0.00007 -0.00016 0.00005 -0.00019 2.08778 A72 2.09436 -0.00013 0.00042 -0.00060 -0.00024 2.09412 A73 2.10111 0.00000 0.00040 -0.00012 0.00038 2.10149 A74 2.09038 0.00016 -0.00031 0.00169 0.00122 2.09160 A75 2.09020 -0.00015 -0.00001 -0.00063 -0.00078 2.08942 A76 2.10086 -0.00011 0.00108 0.00009 0.00207 2.10292 A77 2.09936 0.00001 -0.00074 0.00150 -0.00030 2.09906 A78 2.08014 0.00010 0.00012 0.00021 -0.00001 2.08012 D1 2.71040 0.00034 0.00795 0.06598 0.07437 2.78478 D2 0.70165 0.00004 0.01029 0.05715 0.06761 0.76926 D3 -1.42950 0.00042 0.01018 0.06797 0.07773 -1.35178 D4 0.68790 0.00035 0.00771 0.06552 0.07317 0.76107 D5 -1.32086 0.00005 0.01005 0.05669 0.06641 -1.25445 D6 2.83118 0.00043 0.00994 0.06751 0.07653 2.90770 D7 -1.43454 0.00040 0.01012 0.06167 0.07196 -1.36257 D8 2.83989 0.00010 0.01246 0.05284 0.06520 2.90509 D9 0.70874 0.00048 0.01235 0.06367 0.07531 0.78406 D10 0.16728 -0.00013 -0.00280 -0.03394 -0.03707 0.13021 D11 -3.05573 -0.00003 0.00321 -0.00820 -0.00594 -3.06167 D12 2.21020 0.00024 -0.00435 -0.03215 -0.03618 2.17402 D13 -1.01281 0.00033 0.00167 -0.00640 -0.00505 -1.01786 D14 -1.96207 0.00034 -0.00526 -0.02774 -0.03337 -1.99545 D15 1.09810 0.00043 0.00075 -0.00200 -0.00224 1.09586 D16 0.10635 0.00007 0.00007 0.01256 0.01324 0.11960 D17 2.14870 -0.00006 -0.00052 0.01219 0.01252 2.16121 D18 -2.01670 -0.00025 0.00250 0.01200 0.01635 -2.00034 D19 2.23590 0.00022 0.00013 0.01813 0.01779 2.25369 D20 -2.00495 0.00010 -0.00046 0.01776 0.01707 -1.98788 D21 0.11285 -0.00010 0.00256 0.01757 0.02090 0.13375 D22 -2.01270 0.00043 -0.00100 0.02482 0.02364 -1.98906 D23 0.02964 0.00031 -0.00159 0.02445 0.02292 0.05255 D24 2.14743 0.00011 0.00143 0.02426 0.02675 2.17418 D25 0.74238 -0.00004 -0.01270 -0.04007 -0.05350 0.68888 D26 -1.27895 0.00002 -0.01135 -0.03786 -0.05001 -1.32896 D27 2.88320 0.00016 -0.01218 -0.03829 -0.05254 2.83065 D28 -1.39566 0.00021 -0.01134 -0.02871 -0.03954 -1.43520 D29 2.86620 0.00027 -0.00999 -0.02649 -0.03605 2.83015 D30 0.74516 0.00040 -0.01081 -0.02693 -0.03858 0.70658 D31 2.86613 -0.00026 -0.00951 -0.04071 -0.04996 2.81618 D32 0.84481 -0.00020 -0.00816 -0.03850 -0.04647 0.79834 D33 -1.27623 -0.00006 -0.00898 -0.03894 -0.04900 -1.32523 D34 2.27796 -0.00005 -0.02718 -0.14434 -0.16984 2.10812 D35 0.25636 -0.00012 -0.02394 -0.15004 -0.17311 0.08325 D36 -1.89440 -0.00034 -0.02256 -0.14438 -0.16430 -2.05869 D37 -1.87591 0.00013 -0.03087 -0.14992 -0.18067 -2.05658 D38 2.38567 0.00005 -0.02763 -0.15561 -0.18394 2.20173 D39 0.23492 -0.00017 -0.02625 -0.14995 -0.17513 0.05979 D40 0.16431 0.00000 -0.02764 -0.14746 -0.17488 -0.01057 D41 -1.85730 -0.00007 -0.02439 -0.15316 -0.17815 -2.03544 D42 2.27514 -0.00029 -0.02302 -0.14749 -0.16933 2.10580 D43 -2.25635 0.00023 -0.00426 -0.00335 -0.00852 -2.26487 D44 -0.21197 0.00014 -0.00662 -0.00110 -0.00790 -0.21988 D45 1.90458 0.00053 -0.00786 -0.00305 -0.01265 1.89193 D46 -0.14280 -0.00017 0.00015 -0.00376 -0.00388 -0.14668 D47 1.90158 -0.00027 -0.00220 -0.00151 -0.00327 1.89831 D48 -2.26505 0.00013 -0.00344 -0.00346 -0.00802 -2.27307 D49 1.87936 -0.00033 -0.00382 -0.00485 -0.00815 1.87121 D50 -2.35945 -0.00042 -0.00617 -0.00261 -0.00753 -2.36698 D51 -0.24289 -0.00003 -0.00741 -0.00455 -0.01229 -0.25518 D52 -1.03747 -0.00044 0.02191 0.09136 0.11497 -0.92250 D53 0.99072 0.00009 0.02083 0.10344 0.12549 1.11621 D54 3.10895 0.00030 0.02355 0.11643 0.14324 -3.03100 D55 3.12089 -0.00020 0.01799 0.09027 0.10861 -3.05368 D56 -1.13410 0.00033 0.01691 0.10234 0.11913 -1.01497 D57 0.98413 0.00054 0.01963 0.11533 0.13688 1.12101 D58 1.09999 -0.00033 0.02122 0.08801 0.10891 1.20890 D59 3.12818 0.00020 0.02013 0.10008 0.11943 -3.03557 D60 -1.03678 0.00041 0.02285 0.11307 0.13718 -0.89960 D61 -1.76275 0.00056 0.03524 0.19613 0.22995 -1.53280 D62 0.27157 0.00056 0.03198 0.20208 0.23376 0.50533 D63 2.41665 0.00052 0.03211 0.19463 0.22484 2.64149 D64 2.40782 0.00005 0.03781 0.20535 0.24270 2.65052 D65 -1.84104 0.00005 0.03455 0.21130 0.24651 -1.59453 D66 0.30404 0.00001 0.03468 0.20385 0.23759 0.54163 D67 0.35819 0.00029 0.03855 0.20676 0.24546 0.60365 D68 2.39251 0.00029 0.03529 0.21271 0.24928 2.64178 D69 -1.74559 0.00025 0.03542 0.20526 0.24035 -1.50524 D70 0.64020 -0.00002 -0.00891 -0.11419 -0.12259 0.51762 D71 2.68386 -0.00050 -0.00500 -0.10728 -0.11123 2.57263 D72 -1.50976 0.00000 -0.00668 -0.10022 -0.10465 -1.61442 D73 -1.46838 0.00021 -0.01309 -0.10948 -0.12261 -1.59099 D74 0.57528 -0.00028 -0.00919 -0.10258 -0.11126 0.46402 D75 2.66484 0.00023 -0.01086 -0.09551 -0.10468 2.56016 D76 2.79212 0.00006 -0.00997 -0.11942 -0.13053 2.66159 D77 -1.44741 -0.00043 -0.00606 -0.11251 -0.11918 -1.56658 D78 0.64215 0.00007 -0.00774 -0.10545 -0.11260 0.52955 D79 -2.98079 -0.00048 -0.03143 -0.07966 -0.11298 -3.09377 D80 -0.95772 -0.00042 -0.03023 -0.07305 -0.10436 -1.06208 D81 1.19088 -0.00090 -0.02546 -0.07887 -0.10671 1.08416 D82 1.14555 0.00023 -0.03610 -0.06597 -0.10216 1.04339 D83 -3.11457 0.00029 -0.03490 -0.05936 -0.09354 3.07507 D84 -0.96597 -0.00018 -0.03013 -0.06518 -0.09589 -1.06186 D85 -0.87906 -0.00015 -0.03346 -0.07385 -0.10788 -0.98693 D86 1.14401 -0.00009 -0.03226 -0.06725 -0.09926 1.04475 D87 -2.99058 -0.00057 -0.02748 -0.07307 -0.10161 -3.09219 D88 1.10727 0.00021 0.01684 0.09633 0.11220 1.21947 D89 -1.97503 0.00033 0.01782 0.09323 0.11109 -1.86394 D90 -0.99130 -0.00040 0.02335 0.09574 0.11857 -0.87273 D91 2.20959 -0.00028 0.02434 0.09264 0.11746 2.32706 D92 -3.04110 -0.00003 0.02097 0.09209 0.11147 -2.92962 D93 0.15979 0.00010 0.02195 0.08899 0.11037 0.27016 D94 -3.01810 0.00022 -0.00511 -0.01239 -0.01566 -3.03376 D95 0.07484 0.00023 -0.00574 -0.00425 -0.00908 0.06576 D96 0.06495 0.00009 -0.00601 -0.00917 -0.01438 0.05057 D97 -3.12530 0.00011 -0.00664 -0.00102 -0.00780 -3.13309 D98 3.02713 -0.00032 0.00512 0.00423 0.00788 3.03501 D99 -0.07429 -0.00010 0.00167 0.00487 0.00563 -0.06865 D100 -0.05570 -0.00023 0.00618 0.00132 0.00697 -0.04873 D101 3.12607 -0.00001 0.00273 0.00196 0.00473 3.13079 D102 -0.00664 0.00001 0.00149 0.00428 0.00548 -0.00115 D103 3.09116 0.00004 0.00249 0.01176 0.01346 3.10461 D104 -3.09946 -0.00002 0.00215 -0.00385 -0.00106 -3.10052 D105 -0.00167 0.00001 0.00315 0.00362 0.00691 0.00524 D106 -0.01188 0.00027 -0.00179 0.01139 0.00932 -0.00256 D107 -3.09448 0.00007 -0.00341 -0.00715 -0.01002 -3.10450 D108 3.08969 0.00005 0.00165 0.01076 0.01156 3.10125 D109 0.00709 -0.00015 0.00002 -0.00778 -0.00778 -0.00070 D110 3.00025 0.00008 0.00883 0.03385 0.04154 3.04178 D111 -0.06082 -0.00001 0.00293 0.00833 0.01076 -0.05006 D112 -0.09739 0.00005 0.00785 0.02633 0.03353 -0.06385 D113 3.12473 -0.00004 0.00195 0.00081 0.00275 3.12749 D114 -2.99105 -0.00021 -0.00876 -0.04163 -0.04899 -3.04004 D115 0.07008 -0.00013 -0.00277 -0.01619 -0.01816 0.05192 D116 0.09155 -0.00001 -0.00715 -0.02301 -0.02960 0.06195 D117 -3.13050 0.00007 -0.00115 0.00242 0.00122 -3.12927 Item Value Threshold Converged? Maximum Force 0.004545 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.698052 0.001800 NO RMS Displacement 0.124269 0.001200 NO Predicted change in Energy=-7.387356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:54:14 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.414952 1.562292 1.788074 2 1 0 -0.586937 0.472760 1.574634 3 1 0 -1.352998 1.950746 2.272948 4 6 0 -0.209608 2.297771 0.468966 5 1 0 -0.411085 3.391444 0.628642 6 1 0 -0.980761 1.931534 -0.258027 7 6 0 1.174559 2.102802 -0.124107 8 1 0 1.740103 1.341422 0.478309 9 1 0 1.088092 1.692463 -1.163251 10 6 0 1.966617 3.401213 -0.162060 11 1 0 1.760248 3.967227 0.784156 12 1 0 1.586202 4.035750 -1.005196 13 6 0 3.461462 3.171299 -0.334999 14 1 0 3.804434 3.687146 -1.271357 15 1 0 3.665336 2.078863 -0.486958 16 6 0 4.286678 3.680952 0.835424 17 1 0 5.125449 4.321678 0.458484 18 1 0 3.659063 4.334013 1.501198 19 6 0 4.855389 2.550068 1.672605 20 1 0 4.014721 1.864764 1.966180 21 1 0 5.573912 1.945649 1.060999 22 6 0 5.545674 3.064201 2.921072 23 1 0 6.616535 3.290958 2.677601 24 1 0 5.078765 4.030028 3.253827 25 6 0 5.500372 2.062629 4.058911 26 1 0 5.476853 1.017480 3.652506 27 1 0 6.435279 2.167322 4.672503 28 6 0 4.309175 2.251047 4.989867 29 1 0 4.391749 1.498893 5.823151 30 1 0 4.358437 3.270998 5.458850 31 6 0 3.029504 2.064272 4.284512 32 6 0 2.653221 0.785510 3.849032 33 6 0 2.210195 3.160528 3.979377 34 6 0 1.510109 0.614875 3.070131 35 1 0 3.273341 -0.060985 4.086548 36 6 0 1.065694 2.989116 3.202089 37 1 0 2.482054 4.145556 4.315958 38 6 0 0.722686 1.720427 2.714435 39 1 0 1.251102 -0.366611 2.713814 40 1 0 0.461074 3.841283 2.943938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123484 0.000000 3 H 1.125135 1.805252 0.000000 4 C 1.524186 2.166921 2.163821 0.000000 5 H 2.165663 3.073198 2.380453 1.123481 0.000000 6 H 2.154764 2.375241 2.558274 1.121306 1.800569 7 C 2.544628 2.940345 3.486766 1.518442 2.177498 8 H 2.531507 2.715072 3.627572 2.171649 2.975365 9 H 3.314575 3.433572 4.222925 2.171303 2.888763 10 C 3.585600 4.255888 4.364970 2.520264 2.505748 11 H 3.394563 4.283157 3.996874 2.601299 2.251754 12 H 4.233788 4.906420 4.871587 2.901491 2.659645 13 C 4.703501 5.226696 5.609827 3.858258 3.996709 14 H 5.628352 6.141343 6.494328 4.590383 4.633361 15 H 4.700146 4.991149 5.728628 3.997112 4.425454 16 C 5.244196 5.881416 6.071741 4.718481 4.711216 17 H 6.330724 6.977917 7.133294 5.706062 5.616716 18 H 4.935822 5.739616 5.603242 4.492037 4.268009 19 C 5.363351 5.826124 6.266073 5.212158 5.434476 20 H 4.443559 4.823510 5.377166 4.502677 4.869037 21 H 6.045006 6.355257 7.032136 5.824396 6.172313 22 C 6.250479 6.792451 7.017943 6.302659 6.391033 23 H 7.295297 7.813373 8.091562 7.242977 7.320914 24 H 6.198313 6.897393 6.830309 6.222785 6.118647 25 C 6.355951 6.764219 7.083140 6.748842 6.962602 26 H 6.203733 6.433026 7.030010 6.641529 7.031876 27 H 7.457322 7.860016 8.152425 7.863921 8.045122 28 C 5.748325 6.228807 6.287450 6.392192 6.526993 29 H 6.276165 6.624965 6.768325 7.104786 7.323380 30 H 6.259355 6.882877 6.671846 6.834701 6.789239 31 C 4.283511 4.791138 4.823444 5.010465 5.192729 32 C 3.776854 3.971061 4.460001 4.680552 5.152842 33 C 3.774595 4.564081 4.131806 4.350032 4.260500 34 C 2.499426 2.579595 3.258441 3.543392 4.166677 35 H 4.639129 4.636415 5.360897 5.548113 6.119753 36 C 2.495512 3.422258 2.791342 3.094239 2.994224 37 H 4.632073 5.515705 4.868132 5.045661 4.747130 38 C 1.475592 2.137973 2.134578 2.498925 2.903148 39 H 2.711715 2.319626 3.513666 3.777823 4.608014 40 H 2.701342 3.784213 2.704666 2.992947 2.514680 6 7 8 9 10 6 H 0.000000 7 C 2.166258 0.000000 8 H 2.879848 1.123585 0.000000 9 H 2.270845 1.120570 1.800852 0.000000 10 C 3.294875 1.521403 2.168898 2.166568 0.000000 11 H 3.569779 2.155007 2.643634 3.068997 1.121733 12 H 3.402247 2.163805 3.079589 2.400852 1.121709 13 C 4.612622 2.532999 2.640643 2.916478 1.522277 14 H 5.196836 3.277586 3.581231 3.371789 2.165611 15 H 4.654067 2.517182 2.276420 2.692372 2.177112 16 C 5.657032 3.618914 3.476489 4.263772 2.540849 17 H 6.596361 4.568627 4.510309 5.083606 3.348216 18 H 5.513143 3.713849 3.699231 4.548293 2.549690 19 C 6.178234 4.120282 3.548546 4.792713 3.526393 20 H 5.468675 3.534470 2.767948 4.288145 3.329386 21 H 6.686088 4.558890 3.924629 5.013380 4.077636 22 C 7.347378 5.413321 4.839156 6.199468 4.735919 23 H 8.257412 6.235093 5.693608 6.918889 5.449548 24 H 7.311269 5.510667 5.106737 6.395331 4.663599 25 C 7.788340 6.017633 5.242183 6.846622 5.665318 26 H 7.604508 5.826702 4.913631 6.550446 5.705686 27 H 8.908612 7.119466 6.349650 7.929308 6.698091 28 C 7.458277 6.000043 5.270835 6.967658 5.775189 29 H 8.125993 6.788585 5.968530 7.730552 6.732223 30 H 7.936238 6.532316 5.948506 7.552427 6.110023 31 C 6.060900 4.783119 4.083167 5.795296 4.763312 32 C 5.602422 4.439316 3.536184 5.328712 4.837580 33 C 5.445018 4.362327 3.973362 5.464518 4.155569 34 C 4.360581 3.539728 2.701538 4.388715 4.291752 35 H 6.398660 5.178462 4.163766 5.950654 5.634271 36 C 4.156785 3.443978 3.254028 4.553901 3.506991 37 H 6.149335 5.059304 4.810531 6.162997 4.568628 38 C 3.432466 2.899606 2.485767 3.894965 3.556210 39 H 4.369728 3.762666 2.855518 4.392948 4.793653 40 H 3.997326 3.597815 3.736916 4.677562 3.479590 11 12 13 14 15 11 H 0.000000 12 H 1.799102 0.000000 13 C 2.186353 2.170953 0.000000 14 H 2.912435 2.261177 1.122718 0.000000 15 H 2.968335 2.901857 1.121639 1.794771 0.000000 16 C 2.543115 3.287299 1.520072 2.161279 2.168283 17 H 3.399453 3.840623 2.172980 2.267171 2.838311 18 H 2.062566 3.266148 2.182331 2.850725 3.006411 19 C 3.518179 4.479448 2.521792 3.326315 2.510373 20 H 3.301543 4.409077 2.703434 3.721149 2.487126 21 H 4.325212 4.953737 2.813090 3.406428 2.461012 22 C 4.439743 5.660115 3.867481 4.582188 4.015126 23 H 5.256044 6.278691 4.364008 4.864067 4.493682 24 H 4.137121 5.507931 4.028989 4.713680 4.449528 25 C 5.323537 6.697695 4.969180 5.824691 4.902301 26 H 5.544510 6.778001 4.959932 5.845385 4.641475 27 H 6.341515 7.696806 5.909876 6.675379 5.856658 28 C 5.208676 6.822061 5.469888 6.443607 5.517227 29 H 6.197494 7.805963 6.448657 7.447512 6.378206 30 H 5.393337 7.074886 5.863718 6.765781 6.103622 31 C 4.181476 5.826736 4.769903 5.839685 4.813671 32 C 4.507126 5.938528 4.883785 5.996930 4.636588 33 C 3.326056 5.099151 4.492173 5.512634 4.820330 34 C 4.065282 5.321321 4.683801 5.792348 4.409212 35 H 5.424180 6.749483 5.480248 6.560312 5.064540 36 C 2.699167 4.366648 4.275966 5.291471 4.603887 37 H 3.609214 5.397155 4.851784 5.759941 5.360912 38 C 3.138570 4.465650 4.347984 5.408484 4.363094 39 H 4.771264 5.772703 5.166987 6.231697 4.696149 40 H 2.523563 4.110886 4.494734 5.382428 5.014426 16 17 18 19 20 16 C 0.000000 17 H 1.120781 0.000000 18 H 1.124119 1.799359 0.000000 19 C 1.517631 2.164631 2.154771 0.000000 20 H 2.156644 3.089222 2.537695 1.123633 0.000000 21 H 2.172357 2.491918 3.092686 1.120562 1.804709 22 C 2.513042 2.796816 2.681001 1.516409 2.166630 23 H 2.995654 2.865345 3.349408 2.158836 3.051161 24 H 2.568643 2.810904 2.275889 2.177255 2.734701 25 C 3.805640 4.266960 3.884778 2.519535 2.574069 26 H 4.055434 4.609011 4.351078 2.579738 2.387344 27 H 4.650885 4.910688 4.739103 3.412028 3.643463 28 C 4.393692 5.048490 4.114876 3.375202 3.062450 29 H 5.445167 6.106233 5.220538 4.306619 3.892587 30 H 4.642120 5.166807 4.157179 3.886174 3.780790 31 C 4.011278 4.911961 3.646218 3.223649 2.526879 32 C 4.487048 5.487460 4.372176 3.563712 2.561953 33 C 3.803559 4.716319 3.101235 3.562430 2.998045 34 C 4.701498 5.799291 4.572914 4.109616 3.008988 35 H 5.059521 5.983384 5.113592 3.891991 2.958734 36 C 4.056412 5.077864 3.380435 4.110215 3.389454 37 H 3.947992 4.679600 3.056753 3.894306 3.615596 38 C 4.480668 5.589289 4.114012 4.341999 3.379085 39 H 5.396836 6.486689 5.418910 4.752054 3.629818 40 H 4.371130 5.307038 3.542798 4.753265 4.182230 21 22 23 24 25 21 H 0.000000 22 C 2.170675 0.000000 23 H 2.347407 1.121357 0.000000 24 H 3.065665 1.123187 1.800833 0.000000 25 C 3.001095 1.516534 2.159312 2.167157 0.000000 26 H 2.754419 2.174580 2.723603 3.064778 1.121631 27 H 3.719416 2.159467 2.296747 2.706001 1.123167 28 C 4.138700 2.543632 3.428105 2.602091 1.523526 29 H 4.926986 3.493393 4.249195 3.671520 2.158561 30 H 4.751318 2.809379 3.582562 2.440722 2.173476 31 C 4.108421 3.031491 4.117489 3.020923 2.481147 32 C 4.201130 3.797345 4.832948 4.094439 3.127516 33 C 4.616000 3.500672 4.596462 3.084015 3.469434 34 C 4.724624 4.723050 5.778502 4.942906 4.358426 35 H 4.298041 4.035916 4.939392 4.548556 3.077364 36 C 5.098737 4.489412 5.583729 4.146192 4.610736 37 H 4.999394 3.535647 4.528630 2.807913 3.676262 38 C 5.130202 5.010953 6.099622 4.959902 4.975039 39 H 5.173493 5.500616 6.493612 5.854319 5.076100 40 H 5.768882 5.143688 6.185749 4.631924 5.459057 26 27 28 29 30 26 H 0.000000 27 H 1.811384 0.000000 28 C 2.161873 2.151290 0.000000 29 H 2.474048 2.438607 1.125574 0.000000 30 H 3.097108 2.479861 1.123686 1.809470 0.000000 31 C 2.735822 3.429352 1.473081 2.131378 2.145068 32 C 2.839953 4.109924 2.488270 2.725535 3.417152 33 C 3.920530 4.395249 2.500792 3.304498 2.610745 34 C 4.029430 5.406938 3.767919 4.082211 4.568800 35 H 2.491374 3.912358 2.689689 2.588405 3.763343 36 C 4.852684 5.627601 3.776382 4.489250 4.001822 37 H 4.381079 4.434920 2.716926 3.594912 2.364713 38 C 4.896552 6.055367 4.280427 4.814065 4.811941 39 H 4.544648 6.093682 4.624322 4.797055 5.515700 40 H 5.799480 6.440590 4.639240 5.406187 4.673269 31 32 33 34 35 31 C 0.000000 32 C 1.402307 0.000000 33 C 1.402195 2.419498 0.000000 34 C 2.425703 1.393738 2.792346 0.000000 35 H 2.148340 1.075879 3.394099 2.144499 0.000000 36 C 2.425598 2.791891 1.394073 2.419078 3.867698 37 H 2.152309 3.396650 1.075861 3.868135 4.286461 38 C 2.811545 2.426591 2.426243 1.403139 3.400289 39 H 3.396910 2.140570 3.868102 1.075807 2.463180 40 H 3.398785 3.868132 2.143591 3.395012 4.943895 36 37 38 39 40 36 C 0.000000 37 H 2.141058 0.000000 38 C 1.401797 3.397280 0.000000 39 H 3.396129 4.943861 2.152893 0.000000 40 H 1.076288 2.461581 2.149220 4.287595 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): 0.7242288 0.4698007 0.3305833 Leave Link 202 at Tue Nov 10 14:54:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:14 2009, MaxMem= 104857600 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= 556.291857666 ECS= 6.583935677 EG= 0.703672935 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.579466279 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 651.0193177871 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 Tue Nov 10 14:54:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:54:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:15 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.258300523104253E-01 DIIS: error= 1.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.258300523104253E-01 IErMin= 1 ErrMin= 1.93D-02 ErrMax= 1.93D-02 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.60D-02 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-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=2.71D-03 MaxDP=4.59D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.327223944840398E-01 Delta-E= -0.058552446794 Rises=F Damp=F DIIS: error= 8.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.327223944840398E-01 IErMin= 2 ErrMin= 8.45D-03 ErrMax= 8.45D-03 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 1.60D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.45D-02 Coeff-Com: -0.599D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D+00 0.155D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=3.24D-02 DE=-5.86D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.455563936826593E-01 Delta-E= -0.012833999199 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.455563936826593E-01 IErMin= 3 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.183D+00-0.603D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.596D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=5.92D-03 DE=-1.28D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.458593057071539E-01 Delta-E= -0.000302912024 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.458593057071539E-01 IErMin= 4 ErrMin= 9.25D-05 ErrMax= 9.25D-05 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 5.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-01 0.238D+00-0.620D+00 0.145D+01 Coeff: -0.708D-01 0.238D+00-0.620D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=5.62D-04 DE=-3.03D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.458643673011920E-01 Delta-E= -0.000005061594 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.458643673011920E-01 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 8.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.551D-01 0.149D+00-0.489D+00 0.138D+01 Coeff: 0.163D-01-0.551D-01 0.149D+00-0.489D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=9.33D-05 DE=-5.06D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.458645961000457E-01 Delta-E= -0.000000228799 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.458645961000457E-01 IErMin= 6 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.600D-02-0.170D-01 0.772D-01-0.389D+00 0.132D+01 Coeff: -0.176D-02 0.600D-02-0.170D-01 0.772D-01-0.389D+00 0.132D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.65D-05 DE=-2.29D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.458646054364635E-01 Delta-E= -0.000000009336 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.458646054364635E-01 IErMin= 7 ErrMin= 7.25D-07 ErrMax= 7.25D-07 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.105D-02-0.264D-02 0.400D-02 0.267D-01-0.294D+00 Coeff-Com: 0.127D+01 Coeff: -0.314D-03 0.105D-02-0.264D-02 0.400D-02 0.267D-01-0.294D+00 Coeff: 0.127D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=5.45D-06 DE=-9.34D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.458646059446437E-01 Delta-E= -0.000000000508 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.458646059446437E-01 IErMin= 8 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.868D-03 0.232D-02-0.719D-02 0.171D-01 0.218D-01 Coeff-Com: -0.483D+00 0.145D+01 Coeff: 0.257D-03-0.868D-03 0.232D-02-0.719D-02 0.171D-01 0.218D-01 Coeff: -0.483D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.81D-06 DE=-5.08D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.458646060161527E-01 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.458646060161527E-01 IErMin= 9 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 8.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.249D-03-0.680D-03 0.239D-02-0.821D-02 0.109D-01 Coeff-Com: 0.111D+00-0.649D+00 0.153D+01 Coeff: -0.734D-04 0.249D-03-0.680D-03 0.239D-02-0.821D-02 0.109D-01 Coeff: 0.111D+00-0.649D+00 0.153D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.31D-06 DE=-7.15D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.458646060276351E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.458646060276351E-01 IErMin=10 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.379D-04 0.111D-03-0.491D-03 0.250D-02-0.873D-02 Coeff-Com: 0.123D-02 0.145D+00-0.754D+00 0.161D+01 Coeff: 0.111D-04-0.379D-04 0.111D-03-0.491D-03 0.250D-02-0.873D-02 Coeff: 0.123D-02 0.145D+00-0.754D+00 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.32D-07 DE=-1.15D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.458646060304773E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.458646060304773E-01 IErMin=11 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 1.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-06-0.168D-05 0.206D-05 0.189D-04-0.197D-03 0.108D-02 Coeff-Com: -0.303D-02-0.207D-02 0.912D-01-0.542D+00 0.146D+01 Coeff: 0.549D-06-0.168D-05 0.206D-05 0.189D-04-0.197D-03 0.108D-02 Coeff: -0.303D-02-0.207D-02 0.912D-01-0.542D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.37D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.458646060280898E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.17D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.458646060304773E-01 IErMin=12 ErrMin= 8.17D-09 ErrMax= 8.17D-09 EMaxC= 1.00D-01 BMatC= 4.22D-15 BMatP= 2.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-06 0.395D-06-0.939D-06 0.247D-05-0.288D-04 0.122D-03 Coeff-Com: -0.295D-03-0.129D-02 0.108D-01 0.261D-01-0.445D+00 0.141D+01 Coeff: -0.125D-06 0.395D-06-0.939D-06 0.247D-05-0.288D-04 0.122D-03 Coeff: -0.295D-03-0.129D-02 0.108D-01 0.261D-01-0.445D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=9.62D-08 DE= 2.39D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.96D-09 MaxDP=9.62D-08 DE= 2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.458646060281E-01 A.U. after 13 cycles Convg = 0.4957D-08 -V/T = 0.9997 KE=-1.436534865016D+02 PE=-1.099005990363D+03 EE= 5.915942944712D+02 Leave Link 502 at Tue Nov 10 14:54:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:54:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:54:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:54:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.31222016D-02-3.15585091D-03-4.32523814D-02 Cartesian Forces: Max 0.017517113 RMS 0.005187588 Leave Link 716 at Tue Nov 10 14:54:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:54:15 2009, MaxMem= 104857600 cpu: 0.0 (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 203.2402572652 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 Tue Nov 10 14:54:16 2009, MaxMem= 104857600 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 5.361D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:54:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:54:16 2009, MaxMem= 104857600 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= -231.085394778771 Leave Link 401 at Tue Nov 10 14:54:17 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:54:18 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000358 CU -0.000747 UV -0.000347 TOTAL -230.774605 ITN= 1 MaxIt= 64 E= -230.7731539919 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748710887 DE=-1.72D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7751426764 DE=-2.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7752591724 DE=-1.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7752778869 DE=-1.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7752826401 DE=-4.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7752837166 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7752840276 DE=-3.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7752841503 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7752842062 DE=-5.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7752842343 DE=-2.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7752842494 DE=-1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7752842579 DE=-8.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7752842628 ( 1) 0.9386022 ( 3)-0.1529496 ( 31)-0.1481940 ( 17) 0.1384363 ( 13)-0.1156395 ( 36)-0.1114045 ( 64)-0.1110926 ( 60)-0.0420019 ( 29)-0.0415843 ( 101)-0.0390063 ( 67) 0.0336088 ( 69)-0.0334747 ( 11)-0.0333113 ( 42) 0.0331065 ( 14)-0.0329956 ( 40)-0.0327956 ( 78) 0.0318155 ( 105) 0.0261959 ( 142) 0.0257655 ( 135) 0.0142433 ( 171) 0.0141087 ( 57) 0.0134578 ( 53)-0.0132792 ( 160) 0.0123071 ( 50) 0.0110537 ( 91)-0.0108612 ( 51)-0.0108565 ( 84) 0.0106910 ( 145)-0.0102900 ( 116)-0.0101213 ( 163)-0.0097579 ( 98) 0.0092625 ( 133) 0.0089371 ( 131)-0.0074967 ( 110) 0.0074465 ( 55) 0.0072513 ( 46)-0.0071789 ( 146) 0.0070971 ( 122) 0.0069485 ( 126)-0.0061970 ( 93) 0.0061597 ( 82)-0.0057410 ( 121) 0.0057181 ( 175)-0.0048377 ( 128)-0.0042130 ( 119) 0.0038927 ( 158) 0.0018037 ( 162) 0.0017869 ( 70) 0.0013639 ( 71)-0.0013402 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195899D+01 2 0.222493D-06 0.189867D+01 3 0.469102D-07 -0.155825D-08 0.189574D+01 4 -0.282336D-06 0.463031D-06 0.214805D-06 0.105649D+00 5 0.422387D-07 0.101909D-06 -0.291818D-07 -0.181188D-08 0.102615D+00 6 0.656346D-07 0.222710D-08 -0.460172D-06 -0.235487D-07 0.299658D-06 6 6 0.383356D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:54:55 2009, MaxMem= 104857600 cpu: 36.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:54:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433247 TIMES. Leave Link 702 at Tue Nov 10 14:55:00 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876119 KCalc= 0 KAssym= 607690 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:55:11 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.13236735D-02 7.72257285D-03-4.70889692D-02 Cartesian Forces: Max 0.012123217 RMS 0.002469750 Leave Link 716 at Tue Nov 10 14:55:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:11 2009, MaxMem= 104857600 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= 85.936317463 ECS= 2.334275977 EG= 0.202878937 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.473472377 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 119.7578942114 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 Tue Nov 10 14:55:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.420396767139408E-01 DIIS: error= 4.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.420396767139408E-01 IErMin= 1 ErrMin= 4.24D-03 ErrMax= 4.24D-03 EMaxC= 1.00D-01 BMatC= 7.43D-04 BMatP= 7.43D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-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=8.76D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.394222791590835E-01 Delta-E= -0.002617397555 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.394222791590835E-01 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 7.43D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: -0.562D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.551D+00 0.155D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=6.40D-03 DE=-2.62D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.388283409985206E-01 Delta-E= -0.000593938161 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.388283409985206E-01 IErMin= 3 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.222D+00-0.721D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D+00-0.719D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=1.46D-03 DE=-5.94D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.388048858506664E-01 Delta-E= -0.000023455148 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.388048858506664E-01 IErMin= 4 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.360D+00-0.859D+00 0.161D+01 Coeff: -0.108D+00 0.360D+00-0.859D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=2.59D-04 DE=-2.35D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.388040177132751E-01 Delta-E= -0.000000868137 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.388040177132751E-01 IErMin= 5 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.926D-01 0.224D+00-0.483D+00 0.132D+01 Coeff: 0.278D-01-0.926D-01 0.224D+00-0.483D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=2.78D-05 DE=-8.68D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.388040065341784E-01 Delta-E= -0.000000011179 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.388040065341784E-01 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 9.56D-11 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.289D-01-0.701D-01 0.157D+00-0.526D+00 0.142D+01 Coeff: -0.868D-02 0.289D-01-0.701D-01 0.157D+00-0.526D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=8.11D-06 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.388040057686254E-01 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.388040057686254E-01 IErMin= 7 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 9.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.276D-02 0.681D-02-0.168D-01 0.860D-01-0.572D+00 Coeff-Com: 0.150D+01 Coeff: 0.829D-03-0.276D-02 0.681D-02-0.168D-01 0.860D-01-0.572D+00 Coeff: 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.26D-07 MaxDP=4.68D-06 DE=-7.66D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.388040056215289E-01 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.388040056215289E-01 IErMin= 8 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.143D-02 0.342D-02-0.661D-02 0.219D-02 0.217D+00 Coeff-Com: -0.998D+00 0.178D+01 Coeff: 0.429D-03-0.143D-02 0.342D-02-0.661D-02 0.219D-02 0.217D+00 Coeff: -0.998D+00 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=2.56D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.388040055888581E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.388040055888581E-01 IErMin= 9 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.134D-02-0.326D-02 0.682D-02-0.128D-01-0.675D-01 Coeff-Com: 0.471D+00-0.128D+01 0.189D+01 Coeff: -0.403D-03 0.134D-02-0.326D-02 0.682D-02-0.128D-01-0.675D-01 Coeff: 0.471D+00-0.128D+01 0.189D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.29D-06 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.388040055833727E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.388040055833727E-01 IErMin=10 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 2.36D-14 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.339D-03 0.826D-03-0.175D-02 0.356D-02 0.133D-01 Coeff-Com: -0.113D+00 0.366D+00-0.758D+00 0.149D+01 Coeff: 0.102D-03-0.339D-03 0.826D-03-0.175D-02 0.356D-02 0.133D-01 Coeff: -0.113D+00 0.366D+00-0.758D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=2.59D-07 DE=-5.49D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.388040055831880E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.78D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.388040055831880E-01 IErMin=11 ErrMin= 4.78D-09 ErrMax= 4.78D-09 EMaxC= 1.00D-01 BMatC= 1.82D-15 BMatP= 2.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04 0.757D-04-0.183D-03 0.387D-03-0.752D-03-0.332D-02 Coeff-Com: 0.276D-01-0.949D-01 0.221D+00-0.655D+00 0.150D+01 Coeff: -0.228D-04 0.757D-04-0.183D-03 0.387D-03-0.752D-03-0.332D-02 Coeff: 0.276D-01-0.949D-01 0.221D+00-0.655D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=5.60D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.72D-09 MaxDP=5.60D-08 DE=-1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.388040055832E-01 A.U. after 12 cycles Convg = 0.8723D-08 -V/T = 1.0008 KE=-4.958855722031D+01 PE=-1.690218996208D+02 EE= 9.889136663536D+01 Leave Link 502 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.49255584D-02 9.13791032D-03-5.49319645D-02 Cartesian Forces: Max 0.027141454 RMS 0.007031103 Leave Link 716 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 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: 0.038804005583 ONIOM: gridpoint 2 method: high system: model energy: -230.775284262751 ONIOM: gridpoint 3 method: low system: real energy: -0.045864606028 ONIOM: extrapolated energy = -230.859952874362 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.95203167D-02-4.57118839D-03-3.54093861D-02 ONIOM: Dipole moment (Debye): X= 0.0750 Y= -0.0116 Z= -0.0900 Tot= 0.1178 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.95203167D-02-4.57118839D-03-3.54093861D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751570 0.000500873 0.000387002 2 1 0.000192114 -0.000206198 -0.000252953 3 1 0.000346748 -0.000073695 -0.000272468 4 6 -0.000415274 0.000165031 0.000826084 5 1 0.000430563 -0.000669475 0.000078510 6 1 -0.000579369 -0.000231585 -0.000080158 7 6 0.001907549 0.001506706 -0.000092497 8 1 0.000105109 -0.000011836 -0.000233560 9 1 -0.000069612 0.000196229 -0.000471012 10 6 0.000332331 -0.003454258 -0.000999631 11 1 0.001052341 0.000689061 0.001061827 12 1 0.000032527 -0.000120130 -0.000007770 13 6 -0.001368455 0.001031286 0.000851044 14 1 -0.000566926 0.000373963 0.000383738 15 1 -0.000198787 -0.000507086 -0.000380592 16 6 0.000041711 -0.000691158 0.001229968 17 1 0.000584661 -0.000438599 -0.000555318 18 1 0.000378661 0.000284580 -0.000944765 19 6 -0.002116402 0.001596734 -0.001336533 20 1 -0.000562352 -0.000442524 -0.000294387 21 1 0.000360359 0.000231502 0.000016500 22 6 0.000827203 -0.000177635 0.000093964 23 1 0.000626215 0.000387429 -0.000265858 24 1 -0.000400257 -0.000859066 -0.000089201 25 6 0.000675733 0.001140485 0.002396511 26 1 0.000875663 0.000114667 -0.000530705 27 1 -0.000212952 -0.000410257 -0.000204087 28 6 0.000558829 -0.000416503 -0.000185985 29 1 -0.000031183 0.000664259 0.000028001 30 1 -0.000007371 -0.000356634 -0.000583800 31 6 -0.000997177 0.000238907 0.000734631 32 6 -0.000599500 0.000040064 -0.000406656 33 6 0.000159395 0.000170148 0.000636543 34 6 -0.000091505 -0.000027068 -0.000665644 35 1 -0.000382365 -0.000278621 0.000013834 36 6 -0.000292114 0.000342604 0.000314356 37 1 0.000204647 0.000001555 0.000111265 38 6 -0.001530876 -0.000093517 -0.000281700 39 1 -0.000147257 -0.000083302 -0.000096981 40 1 0.000125806 -0.000126934 0.000068481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454258 RMS 0.000719429 Leave Link 716 at Tue Nov 10 14:55:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002322581 RMS 0.000481594 Search for a local minimum. Step number 23 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48159D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.06D-03 DEPred=-7.39D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 1.14D+00 DXNew= 5.0454D+00 3.4291D+00 Trust test= 1.44D+00 RLast= 1.14D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00045 0.00173 0.00283 0.00332 0.00490 Eigenvalues --- 0.00678 0.00989 0.01064 0.01593 0.01683 Eigenvalues --- 0.01829 0.01864 0.01883 0.02025 0.02231 Eigenvalues --- 0.02348 0.02435 0.02730 0.03229 0.03413 Eigenvalues --- 0.03468 0.03594 0.03904 0.04285 0.04531 Eigenvalues --- 0.04552 0.04667 0.04682 0.04809 0.04817 Eigenvalues --- 0.04944 0.04992 0.05141 0.05373 0.05939 Eigenvalues --- 0.06261 0.06494 0.07806 0.08036 0.08239 Eigenvalues --- 0.08283 0.08366 0.08461 0.08591 0.08641 Eigenvalues --- 0.08802 0.09293 0.09306 0.09816 0.10363 Eigenvalues --- 0.11843 0.12129 0.12286 0.12417 0.12659 Eigenvalues --- 0.12957 0.13432 0.13922 0.15937 0.15993 Eigenvalues --- 0.16012 0.16093 0.16345 0.19601 0.20704 Eigenvalues --- 0.21456 0.22124 0.22230 0.22919 0.23026 Eigenvalues --- 0.23878 0.24186 0.25487 0.26878 0.27323 Eigenvalues --- 0.28130 0.28536 0.29863 0.30518 0.31589 Eigenvalues --- 0.33092 0.34832 0.36701 0.36784 0.36941 Eigenvalues --- 0.37030 0.37111 0.37177 0.37216 0.37225 Eigenvalues --- 0.37227 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37245 0.37251 0.37288 Eigenvalues --- 0.37339 0.37436 0.37578 0.37672 0.39805 Eigenvalues --- 0.40428 0.40945 0.44145 0.44443 0.46461 Eigenvalues --- 0.47332 0.49283 0.51101 0.583681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.53181942D-04. DIIS coeffs: 1.36204 0.05790 -0.41993 Iteration 1 RMS(Cart)= 0.13594500 RMS(Int)= 0.02535747 Iteration 2 RMS(Cart)= 0.04448152 RMS(Int)= 0.00290839 Iteration 3 RMS(Cart)= 0.00143343 RMS(Int)= 0.00277940 Iteration 4 RMS(Cart)= 0.00000794 RMS(Int)= 0.00277940 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00277940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12308 0.00022 -0.00062 -0.00028 -0.00090 2.12217 R2 2.12620 -0.00043 0.00102 -0.00231 -0.00129 2.12491 R3 2.88029 -0.00061 0.00005 -0.00232 -0.00147 2.87882 R4 2.78846 -0.00152 -0.00016 0.00383 0.00508 2.79354 R5 2.12307 -0.00072 0.00143 -0.00324 -0.00181 2.12126 R6 2.11896 0.00053 -0.00110 0.00038 -0.00071 2.11825 R7 2.86944 0.00130 -0.00007 -0.00024 -0.00075 2.86869 R8 2.12327 -0.00006 0.00093 -0.00069 0.00024 2.12351 R9 2.11757 0.00037 -0.00206 -0.00101 -0.00307 2.11450 R10 2.87503 -0.00196 0.00273 -0.00667 -0.00448 2.87055 R11 2.11977 0.00105 -0.00166 -0.00018 -0.00183 2.11793 R12 2.11972 -0.00007 -0.00017 -0.00157 -0.00174 2.11799 R13 2.87669 -0.00232 0.00242 -0.00270 -0.00110 2.87558 R14 2.12163 -0.00032 0.00180 -0.00284 -0.00104 2.12059 R15 2.11959 0.00051 -0.00027 0.00091 0.00064 2.12023 R16 2.87252 -0.00045 0.00314 -0.00182 0.00006 2.87258 R17 2.11797 0.00037 -0.00077 -0.00203 -0.00280 2.11517 R18 2.12428 -0.00061 0.00176 -0.00384 -0.00208 2.12219 R19 2.86791 -0.00133 0.00502 -0.00483 -0.00088 2.86703 R20 2.12336 0.00061 0.00018 -0.00002 0.00016 2.12352 R21 2.11756 0.00010 -0.00057 -0.00306 -0.00364 2.11392 R22 2.86560 0.00149 -0.00145 -0.00880 -0.01140 2.85420 R23 2.11906 0.00073 -0.00023 0.00085 0.00061 2.11967 R24 2.12252 -0.00060 0.00236 -0.00253 -0.00017 2.12235 R25 2.86583 0.00096 0.00199 -0.00262 -0.00158 2.86426 R26 2.11958 0.00007 -0.00086 -0.00280 -0.00366 2.11591 R27 2.12248 -0.00033 0.00124 -0.00153 -0.00029 2.12219 R28 2.87905 0.00072 0.00307 0.00598 0.00920 2.88825 R29 2.12703 -0.00043 0.00161 -0.00184 -0.00023 2.12680 R30 2.12346 -0.00057 -0.00045 -0.00549 -0.00594 2.11752 R31 2.78372 0.00119 -0.00011 0.00818 0.00943 2.79314 R32 2.64998 0.00102 0.00017 0.00152 0.00258 2.65255 R33 2.64976 -0.00024 -0.00038 -0.00019 -0.00086 2.64891 R34 2.63378 0.00004 -0.00030 0.00224 0.00403 2.63782 R35 2.03312 0.00000 -0.00026 0.00029 0.00003 2.03315 R36 2.63442 0.00033 0.00009 0.00051 -0.00011 2.63431 R37 2.03308 0.00009 -0.00010 0.00006 -0.00004 2.03304 R38 2.65155 -0.00062 -0.00047 0.00009 0.00084 2.65239 R39 2.03298 0.00014 -0.00017 0.00024 0.00007 2.03305 R40 2.64901 0.00062 -0.00042 -0.00042 -0.00126 2.64775 R41 2.03389 -0.00019 0.00043 -0.00053 -0.00010 2.03379 A1 1.86404 0.00010 0.00054 0.00310 0.00237 1.86642 A2 1.90092 -0.00034 -0.00028 -0.00172 0.00152 1.90244 A3 1.91901 0.00038 -0.00001 0.00202 0.00478 1.92378 A4 1.89514 0.00022 0.00044 -0.00064 0.00184 1.89699 A5 1.91264 -0.00018 -0.00369 0.00271 0.00213 1.91477 A6 1.96898 -0.00016 0.00291 -0.00508 -0.01196 1.95701 A7 1.89924 -0.00050 0.00114 0.00505 0.00581 1.90506 A8 1.88689 -0.00039 0.00120 -0.00023 0.00452 1.89141 A9 1.98109 0.00110 -0.00500 -0.01313 -0.02334 1.95775 A10 1.86164 0.00026 -0.00135 0.00539 0.00319 1.86484 A11 1.92195 -0.00020 0.00502 -0.00119 0.00529 1.92724 A12 1.90895 -0.00031 -0.00087 0.00525 0.00593 1.91487 A13 1.91392 0.00022 -0.00520 -0.00632 -0.01145 1.90246 A14 1.91652 -0.00031 0.00257 0.00047 0.00501 1.92153 A15 1.95491 0.00042 0.00042 -0.00732 -0.01034 1.94457 A16 1.86282 0.00010 0.00046 0.00726 0.00719 1.87001 A17 1.90672 -0.00025 -0.00054 0.00803 0.00638 1.91310 A18 1.90663 -0.00019 0.00235 -0.00135 0.00400 1.91063 A19 1.89000 0.00062 -0.01039 -0.00440 -0.01647 1.87353 A20 1.90177 -0.00038 0.00121 0.00050 0.00484 1.90661 A21 1.96618 0.00065 0.00082 0.00438 0.00289 1.96908 A22 1.86107 0.00027 0.00179 0.00034 0.00174 1.86280 A23 1.93125 -0.00108 0.00615 -0.00018 0.00568 1.93693 A24 1.91036 -0.00008 0.00042 -0.00087 0.00112 1.91148 A25 1.90216 0.00010 0.00216 -0.00496 0.00042 1.90258 A26 1.91876 -0.00021 0.00130 0.00437 0.00744 1.92620 A27 1.97685 -0.00065 0.00319 0.00012 -0.00505 1.97179 A28 1.85353 0.00003 -0.00390 0.00089 -0.00428 1.84925 A29 1.89893 0.00011 0.00314 -0.00161 0.00642 1.90535 A30 1.90942 0.00066 -0.00622 0.00115 -0.00487 1.90455 A31 1.91665 0.00012 0.00444 -0.00292 0.00747 1.92411 A32 1.92593 -0.00056 -0.00135 -0.00515 -0.00388 1.92205 A33 1.95880 0.00008 -0.00033 0.00085 -0.01400 1.94481 A34 1.85970 0.00007 -0.00368 -0.00142 -0.00734 1.85236 A35 1.90824 -0.00015 0.00232 -0.00445 0.00313 1.91137 A36 1.89169 0.00045 -0.00159 0.01311 0.01513 1.90681 A37 1.89467 0.00002 -0.00091 0.01544 0.01022 1.90488 A38 1.91892 -0.00036 0.00506 -0.00242 0.00097 1.91989 A39 1.95207 0.00026 -0.00064 -0.00051 0.00854 1.96061 A40 1.86855 0.00008 0.00018 0.00518 0.00682 1.87537 A41 1.90949 -0.00004 -0.00889 -0.01482 -0.02818 1.88130 A42 1.91809 0.00003 0.00523 -0.00250 0.00129 1.91938 A43 1.90129 0.00008 0.00194 -0.00332 0.00341 1.90471 A44 1.92434 -0.00080 -0.00312 -0.00560 -0.00582 1.91852 A45 1.96081 0.00093 0.00102 0.00340 -0.00860 1.95221 A46 1.86233 0.00028 -0.00157 0.00467 0.00112 1.86344 A47 1.90179 -0.00025 0.00291 0.00554 0.01369 1.91548 A48 1.91050 -0.00026 -0.00118 -0.00446 -0.00314 1.90736 A49 1.92215 -0.00067 0.00841 -0.00795 0.00077 1.92292 A50 1.90018 0.00030 -0.00062 0.00175 0.00499 1.90517 A51 1.98247 -0.00004 -0.00090 0.00063 -0.00760 1.97487 A52 1.87785 -0.00024 0.00367 -0.00203 0.00049 1.87834 A53 1.89679 0.00053 -0.01144 0.00744 -0.00262 1.89417 A54 1.88122 0.00013 0.00110 0.00016 0.00441 1.88563 A55 1.88849 -0.00004 -0.00331 0.00198 0.00037 1.88886 A56 1.91029 -0.00048 0.00455 -0.00660 0.00146 1.91174 A57 1.95082 0.00094 -0.00657 0.00983 -0.00606 1.94476 A58 1.86958 0.00008 0.00330 -0.00067 0.00145 1.87103 A59 1.91080 0.00000 -0.00239 0.00648 0.00858 1.91938 A60 1.93159 -0.00053 0.00478 -0.01113 -0.00535 1.92624 A61 2.09142 0.00144 -0.00502 0.00708 0.00623 2.09764 A62 2.10908 -0.00123 0.00475 -0.00501 -0.00394 2.10513 A63 2.08125 -0.00022 0.00023 -0.00207 -0.00242 2.07883 A64 2.10050 0.00026 0.00042 0.00015 0.00014 2.10064 A65 2.08778 0.00028 -0.00122 0.00205 0.00104 2.08882 A66 2.09415 -0.00055 0.00086 -0.00215 -0.00115 2.09300 A67 2.10007 -0.00010 -0.00028 0.00171 0.00220 2.10227 A68 2.09449 -0.00017 0.00027 -0.00293 -0.00304 2.09145 A69 2.08801 0.00026 0.00020 0.00110 0.00085 2.08886 A70 2.10073 -0.00019 -0.00001 0.00059 0.00051 2.10124 A71 2.08778 0.00022 -0.00026 0.00061 0.00032 2.08809 A72 2.09412 -0.00004 0.00042 -0.00099 -0.00057 2.09355 A73 2.10149 0.00005 0.00062 0.00028 0.00150 2.10299 A74 2.09160 -0.00008 0.00008 0.00076 0.00041 2.09201 A75 2.08942 0.00001 -0.00029 -0.00092 -0.00159 2.08783 A76 2.10292 -0.00070 0.00205 0.00030 0.00613 2.10905 A77 2.09906 0.00052 -0.00101 0.00067 -0.00403 2.09503 A78 2.08012 0.00017 0.00015 -0.00079 -0.00138 2.07875 D1 2.78478 0.00013 0.03649 0.10273 0.14069 2.92547 D2 0.76926 0.00031 0.03686 0.09385 0.13137 0.90063 D3 -1.35178 0.00026 0.04039 0.09589 0.13577 -1.21601 D4 0.76107 0.00008 0.03576 0.10033 0.13603 0.89710 D5 -1.25445 0.00025 0.03613 0.09145 0.12671 -1.12773 D6 2.90770 0.00021 0.03966 0.09349 0.13111 3.03881 D7 -1.36257 0.00026 0.03823 0.10067 0.13984 -1.22273 D8 2.90509 0.00044 0.03859 0.09178 0.13053 3.03562 D9 0.78406 0.00039 0.04212 0.09382 0.13492 0.91898 D10 0.13021 0.00018 -0.01679 -0.02153 -0.03898 0.09123 D11 -3.06167 -0.00005 0.00171 -0.01739 -0.01791 -3.07958 D12 2.17402 0.00041 -0.01833 -0.01498 -0.03200 2.14201 D13 -1.01786 0.00018 0.00018 -0.01085 -0.01093 -1.02880 D14 -1.99545 0.00045 -0.01841 -0.01728 -0.03613 -2.03158 D15 1.09586 0.00022 0.00009 -0.01315 -0.01506 1.08080 D16 0.11960 0.00014 0.00487 0.02115 0.02814 0.14773 D17 2.16121 0.00021 0.00390 0.02653 0.03302 2.19424 D18 -2.00034 0.00003 0.00892 0.02022 0.03463 -1.96572 D19 2.25369 0.00012 0.00660 0.01753 0.02315 2.27684 D20 -1.98788 0.00019 0.00563 0.02291 0.02804 -1.95984 D21 0.13375 0.00001 0.01065 0.01660 0.02964 0.16339 D22 -1.98906 0.00013 0.00735 0.02647 0.03370 -1.95537 D23 0.05255 0.00019 0.00638 0.03184 0.03858 0.09114 D24 2.17418 0.00002 0.01140 0.02554 0.04019 2.21437 D25 0.68888 0.00063 -0.03465 0.01303 -0.02303 0.66584 D26 -1.32896 0.00019 -0.03176 0.01473 -0.01877 -1.34773 D27 2.83065 0.00013 -0.03367 0.01259 -0.02556 2.80510 D28 -1.43520 0.00025 -0.02795 0.02030 -0.00618 -1.44138 D29 2.83015 -0.00019 -0.02507 0.02201 -0.00192 2.82823 D30 0.70658 -0.00025 -0.02697 0.01986 -0.00871 0.69788 D31 2.81618 0.00039 -0.02952 0.00784 -0.02079 2.79539 D32 0.79834 -0.00006 -0.02664 0.00954 -0.01652 0.78182 D33 -1.32523 -0.00012 -0.02855 0.00739 -0.02331 -1.34854 D34 2.10812 -0.00017 -0.09418 -0.15846 -0.24871 1.85941 D35 0.08325 -0.00014 -0.09146 -0.15914 -0.24798 -0.16473 D36 -2.05869 -0.00038 -0.08662 -0.16398 -0.24359 -2.30229 D37 -2.05658 0.00030 -0.10254 -0.16121 -0.26383 -2.32041 D38 2.20173 0.00033 -0.09982 -0.16189 -0.26310 1.93863 D39 0.05979 0.00009 -0.09498 -0.16672 -0.25872 -0.19893 D40 -0.01057 -0.00006 -0.09655 -0.16142 -0.25764 -0.26820 D41 -2.03544 -0.00003 -0.09383 -0.16210 -0.25691 -2.29235 D42 2.10580 -0.00027 -0.08899 -0.16693 -0.25252 1.85328 D43 -2.26487 -0.00022 -0.00821 -0.12042 -0.13163 -2.39650 D44 -0.21988 -0.00039 -0.01082 -0.12697 -0.13844 -0.35832 D45 1.89193 -0.00016 -0.01403 -0.11327 -0.13134 1.76059 D46 -0.14668 -0.00044 -0.00122 -0.12781 -0.12990 -0.27658 D47 1.89831 -0.00061 -0.00383 -0.13436 -0.13670 1.76160 D48 -2.27307 -0.00038 -0.00705 -0.12066 -0.12960 -2.40268 D49 1.87121 0.00002 -0.00754 -0.12701 -0.13413 1.73709 D50 -2.36698 -0.00015 -0.01015 -0.13356 -0.14094 -2.50792 D51 -0.25518 0.00008 -0.01336 -0.11986 -0.13383 -0.38901 D52 -0.92250 0.00056 0.06798 0.12222 0.19303 -0.72947 D53 1.11621 0.00046 0.07049 0.13599 0.20780 1.32401 D54 -3.03100 0.00043 0.08019 0.13074 0.21606 -2.81494 D55 -3.05368 0.00046 0.06096 0.12849 0.19075 -2.86293 D56 -1.01497 0.00037 0.06347 0.14226 0.20552 -0.80945 D57 1.12101 0.00033 0.07316 0.13701 0.21377 1.33478 D58 1.20890 0.00021 0.06495 0.12536 0.18938 1.39828 D59 -3.03557 0.00012 0.06746 0.13912 0.20415 -2.83143 D60 -0.89960 0.00008 0.07715 0.13388 0.21240 -0.68719 D61 -1.53280 0.00050 0.12564 0.18761 0.30998 -1.22283 D62 0.50533 0.00043 0.12310 0.18811 0.31000 0.81533 D63 2.64149 0.00017 0.12003 0.18071 0.29598 2.93747 D64 2.65052 0.00033 0.13334 0.17850 0.31066 2.96118 D65 -1.59453 0.00026 0.13080 0.17901 0.31068 -1.28385 D66 0.54163 0.00000 0.12773 0.17160 0.29667 0.83829 D67 0.60365 0.00024 0.13523 0.18241 0.31805 0.92170 D68 2.64178 0.00017 0.13270 0.18292 0.31806 2.95985 D69 -1.50524 -0.00009 0.12962 0.17551 0.30405 -1.20119 D70 0.51762 0.00081 -0.05510 -0.01064 -0.06491 0.45271 D71 2.57263 0.00030 -0.04629 -0.01667 -0.06089 2.51174 D72 -1.61442 0.00064 -0.04592 -0.01483 -0.05674 -1.67116 D73 -1.59099 0.00029 -0.06014 -0.01245 -0.07297 -1.66397 D74 0.46402 -0.00022 -0.05133 -0.01847 -0.06895 0.39507 D75 2.56016 0.00012 -0.05096 -0.01663 -0.06481 2.49535 D76 2.66159 0.00023 -0.05925 -0.01868 -0.08032 2.58127 D77 -1.56658 -0.00027 -0.05044 -0.02470 -0.07630 -1.64288 D78 0.52955 0.00007 -0.05007 -0.02287 -0.07216 0.45740 D79 -3.09377 -0.00012 -0.07871 -0.06245 -0.14468 3.04473 D80 -1.06208 -0.00031 -0.07414 -0.06573 -0.14196 -1.20404 D81 1.08416 -0.00068 -0.06925 -0.07788 -0.15183 0.93234 D82 1.04339 0.00037 -0.08041 -0.05814 -0.13860 0.90479 D83 3.07507 0.00018 -0.07584 -0.06141 -0.13587 2.93921 D84 -1.06186 -0.00018 -0.07095 -0.07356 -0.14574 -1.20760 D85 -0.98693 0.00031 -0.07930 -0.05974 -0.14015 -1.12709 D86 1.04475 0.00012 -0.07473 -0.06302 -0.13742 0.90733 D87 -3.09219 -0.00024 -0.06984 -0.07517 -0.14729 3.04371 D88 1.21947 0.00003 0.06087 0.02321 0.08246 1.30193 D89 -1.86394 0.00036 0.06165 0.02328 0.08518 -1.77875 D90 -0.87273 -0.00052 0.07102 0.01017 0.08019 -0.79254 D91 2.32706 -0.00020 0.07180 0.01024 0.08291 2.40997 D92 -2.92962 -0.00030 0.06558 0.01369 0.07638 -2.85325 D93 0.27016 0.00003 0.06636 0.01377 0.07910 0.34926 D94 -3.03376 0.00077 -0.01181 0.00858 0.00030 -3.03346 D95 0.06576 0.00049 -0.01019 0.00979 0.00133 0.06709 D96 0.05057 0.00041 -0.01243 0.00840 -0.00244 0.04814 D97 -3.13309 0.00013 -0.01081 0.00962 -0.00141 -3.13451 D98 3.03501 -0.00065 0.00901 -0.00598 0.00016 3.03518 D99 -0.06865 -0.00030 0.00405 -0.00249 -0.00009 -0.06875 D100 -0.04873 -0.00038 0.00996 -0.00621 0.00257 -0.04615 D101 3.13079 -0.00003 0.00500 -0.00272 0.00232 3.13311 D102 -0.00115 -0.00007 0.00378 -0.00808 -0.00477 -0.00592 D103 3.10461 -0.00030 0.00786 -0.00127 0.00495 3.10957 D104 -3.10052 0.00019 0.00221 -0.00940 -0.00585 -3.10637 D105 0.00524 -0.00003 0.00629 -0.00259 0.00387 0.00912 D106 -0.00256 0.00004 0.00122 0.00364 0.00441 0.00186 D107 -3.10450 0.00033 -0.00773 0.00019 -0.00629 -3.11079 D108 3.10125 -0.00032 0.00617 0.00008 0.00459 3.10583 D109 -0.00070 -0.00003 -0.00279 -0.00338 -0.00612 -0.00681 D110 3.04178 -0.00050 0.02566 0.00948 0.03244 3.07422 D111 -0.05006 -0.00029 0.00742 0.00535 0.01164 -0.03842 D112 -0.06385 -0.00028 0.02158 0.00261 0.02267 -0.04119 D113 3.12749 -0.00007 0.00334 -0.00152 0.00187 3.12935 D114 -3.04004 0.00057 -0.02828 -0.00724 -0.03235 -3.07239 D115 0.05192 0.00032 -0.00990 -0.00313 -0.01143 0.04049 D116 0.06195 0.00028 -0.01932 -0.00375 -0.02163 0.04032 D117 -3.12927 0.00003 -0.00094 0.00036 -0.00070 -3.12998 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.718936 0.001800 NO RMS Displacement 0.167891 0.001200 NO Predicted change in Energy=-9.201162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:55:13 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.395721 1.578350 1.772442 2 1 0 -0.537997 0.504376 1.476677 3 1 0 -1.336546 1.901096 2.296926 4 6 0 -0.224473 2.420702 0.514710 5 1 0 -0.309305 3.506984 0.784628 6 1 0 -1.072346 2.191866 -0.181872 7 6 0 1.097252 2.149382 -0.180915 8 1 0 1.593415 1.267274 0.307382 9 1 0 0.919425 1.876893 -1.251505 10 6 0 2.018301 3.355333 -0.111633 11 1 0 1.886615 3.818654 0.900347 12 1 0 1.684759 4.118404 -0.861727 13 6 0 3.476410 2.999477 -0.362307 14 1 0 3.771014 3.362253 -1.382532 15 1 0 3.608761 1.885490 -0.380989 16 6 0 4.418744 3.595656 0.670791 17 1 0 5.332280 4.005776 0.170703 18 1 0 3.927955 4.464809 1.185441 19 6 0 4.827539 2.566211 1.707577 20 1 0 3.929247 1.954768 1.993853 21 1 0 5.585228 1.866648 1.274135 22 6 0 5.372300 3.202453 2.964427 23 1 0 6.371332 3.660956 2.741087 24 1 0 4.698320 4.038510 3.293228 25 6 0 5.510132 2.198037 4.091148 26 1 0 5.640668 1.166671 3.675265 27 1 0 6.427576 2.441171 4.691437 28 6 0 4.311872 2.191076 5.039892 29 1 0 4.451989 1.352835 5.777700 30 1 0 4.291117 3.146930 5.624301 31 6 0 3.042330 2.009843 4.304974 32 6 0 2.697421 0.749565 3.792108 33 6 0 2.203985 3.103418 4.047783 34 6 0 1.565765 0.600516 2.988614 35 1 0 3.330824 -0.097439 3.989427 36 6 0 1.072634 2.953428 3.247263 37 1 0 2.453075 4.073018 4.441808 38 6 0 0.755986 1.707417 2.690166 39 1 0 1.328656 -0.364935 2.577368 40 1 0 0.451205 3.805514 3.032658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123005 0.000000 3 H 1.124455 1.805911 0.000000 4 C 1.523409 2.167022 2.164022 0.000000 5 H 2.168611 3.089804 2.433341 1.122525 0.000000 6 H 2.157213 2.425684 2.509740 1.120928 1.801635 7 C 2.524015 2.850912 3.482056 1.518047 2.180312 8 H 2.489947 2.547977 3.597873 2.162892 2.977316 9 H 3.311041 3.383912 4.204920 2.173418 2.883195 10 C 3.540468 4.145522 4.378466 2.509159 2.498806 11 H 3.314902 4.146727 4.002028 2.561187 2.220945 12 H 4.209409 4.844583 4.901208 2.902058 2.657182 13 C 4.644368 5.071770 5.607361 3.847164 3.988065 14 H 5.522486 5.908478 6.462241 4.522163 4.622395 15 H 4.557135 4.749106 5.623836 3.972709 4.397630 16 C 5.335001 5.897012 6.216045 4.792113 4.730250 17 H 6.424015 6.958845 7.309155 5.788636 5.696769 18 H 5.231672 5.976168 5.960117 4.676634 4.362619 19 C 5.316251 5.752691 6.227813 5.192969 5.303212 20 H 4.346960 4.725185 5.274780 4.433774 4.672999 21 H 6.008592 6.276201 6.997017 5.885264 6.138065 22 C 6.109714 6.665181 6.866418 6.159230 6.093020 23 H 7.146225 7.700751 7.918697 7.071041 6.962927 24 H 5.857853 6.573354 6.479257 5.879742 5.626003 25 C 6.374913 6.803221 7.084095 6.762114 6.819990 26 H 6.342571 6.591534 7.149875 6.779497 7.016767 27 H 7.471437 7.912337 8.142908 7.854631 7.860323 28 C 5.763080 6.250015 6.285903 6.411585 6.418268 29 H 6.292316 6.642186 6.776688 7.121004 7.227797 30 H 6.266076 6.892476 6.655382 6.857542 6.686999 31 C 4.291864 4.804627 4.818572 5.020648 5.086032 32 C 3.785956 3.986135 4.453591 4.698032 5.068402 33 C 3.776437 4.569909 4.128733 4.341211 4.138559 34 C 2.506524 2.592492 3.254743 3.555029 4.101342 35 H 4.648702 4.652298 5.351920 5.572686 6.042611 36 C 2.494395 3.424466 2.795477 3.071340 2.877630 37 H 4.632982 5.520301 4.866106 5.032048 4.618019 38 C 1.478278 2.143422 2.137952 2.490519 2.829198 39 H 2.719878 2.334869 3.509536 3.798228 4.570403 40 H 2.695494 3.781153 2.713699 2.952001 2.391889 6 7 8 9 10 6 H 0.000000 7 C 2.170013 0.000000 8 H 2.863656 1.123711 0.000000 9 H 2.282646 1.118943 1.804446 0.000000 10 C 3.303133 1.519029 2.171656 2.166246 0.000000 11 H 3.545855 2.139788 2.635738 3.055545 1.120763 12 H 3.431527 2.164652 3.082873 2.400424 1.120790 13 C 4.623415 2.532974 2.644745 2.930706 1.521694 14 H 5.125380 3.172372 3.462178 3.217921 2.165002 15 H 4.695346 2.533249 2.217581 2.826730 2.182328 16 C 5.731468 3.721481 3.679118 4.346791 2.536152 17 H 6.665869 4.637381 4.636505 5.101775 3.388989 18 H 5.660284 3.903974 4.055280 4.656959 2.561272 19 C 6.206351 4.201808 3.755973 4.950219 3.438612 20 H 5.459480 3.575988 2.961915 4.426899 3.169600 21 H 6.822683 4.726419 4.150714 5.305532 4.106032 22 C 7.242509 5.410931 5.008470 6.273698 4.553551 23 H 8.130821 6.216018 5.872063 6.989060 5.213472 24 H 6.984769 5.348474 5.122056 6.293428 4.386606 25 C 7.847787 6.142183 5.524842 7.051359 5.585301 26 H 7.809807 6.039742 5.266214 6.860584 5.679118 27 H 8.947632 7.227539 6.630768 8.122604 6.583834 28 C 7.500441 6.131260 5.535347 7.154654 5.757966 29 H 8.169379 6.884319 6.172774 7.884374 6.679601 30 H 7.961817 6.700479 6.251426 7.762603 6.173335 31 C 6.090606 4.891421 4.316422 5.949693 4.729206 32 C 5.664265 4.506101 3.691906 5.465361 4.742407 33 C 5.427269 4.474028 4.211273 5.588998 4.171172 34 C 4.420861 3.558709 2.763031 4.474986 4.171971 35 H 6.482944 5.237252 4.294006 6.097557 5.519334 36 C 4.115809 3.521293 3.428882 4.628316 3.512548 37 H 6.111116 5.187312 5.069979 6.291967 4.630110 38 C 3.438909 2.924877 2.563723 3.948696 3.486997 39 H 4.462672 3.739446 2.808387 4.455729 4.641845 40 H 3.906184 3.672493 3.895438 4.721531 3.541895 11 12 13 14 15 11 H 0.000000 12 H 1.798750 0.000000 13 C 2.189244 2.170583 0.000000 14 H 2.995128 2.279355 1.122167 0.000000 15 H 2.888725 2.986436 1.121977 1.791715 0.000000 16 C 2.552274 3.177507 1.520103 2.165679 2.164944 17 H 3.527039 3.792493 2.177382 2.294387 2.787561 18 H 2.160061 3.056603 2.178673 2.799062 3.034547 19 C 3.296857 4.345997 2.509519 3.361354 2.512152 20 H 2.973579 4.227693 2.616862 3.661424 2.397370 21 H 4.198783 4.984573 2.899716 3.547687 2.578024 22 C 4.097576 5.392252 3.834418 4.635268 4.004531 23 H 4.850348 5.929038 4.295251 4.884170 4.531163 24 H 3.698636 5.133380 3.991941 4.814557 4.395738 25 C 5.092886 6.546164 4.961007 5.860129 4.869590 26 H 5.368994 6.704196 4.934083 5.822156 4.593315 27 H 6.073726 7.493000 5.878895 6.693192 5.829580 28 C 5.066233 6.741322 5.525872 6.550703 5.474824 29 H 6.037382 7.706356 6.431397 7.467959 6.238926 30 H 5.343088 7.057296 6.043589 7.029408 6.174168 31 C 4.024793 5.743155 4.790752 5.891325 4.721711 32 C 4.294065 5.833759 4.788329 5.895392 4.419911 33 C 3.243245 5.040147 4.591161 5.657817 4.803204 34 C 3.849704 5.216784 4.542494 5.621142 4.144782 35 H 5.192682 6.634498 5.343189 6.404778 4.807265 36 C 2.630437 4.314588 4.336963 5.374327 4.553751 37 H 3.595487 5.359091 5.027844 6.013741 5.420356 38 C 2.989833 4.392201 4.288090 5.330642 4.195477 39 H 4.541600 5.661670 4.957196 5.961362 4.360638 40 H 2.570473 4.097047 4.618154 5.541797 5.030869 16 17 18 19 20 16 C 0.000000 17 H 1.119301 0.000000 18 H 1.123017 1.792355 0.000000 19 C 1.517167 2.165431 2.164845 0.000000 20 H 2.163935 3.082047 2.637013 1.123719 0.000000 21 H 2.171215 2.420208 3.082995 1.118638 1.807770 22 C 2.514885 2.907202 2.616193 1.510378 2.140359 23 H 2.846575 2.793815 3.006045 2.156365 3.071354 24 H 2.674222 3.186399 2.284286 2.167638 2.573292 25 C 3.852702 4.320815 4.010570 2.506571 2.637617 26 H 4.052151 4.520793 4.473290 2.547879 2.525313 27 H 4.640456 4.907616 4.757649 3.388093 3.708800 28 C 4.590567 5.295599 4.491552 3.392781 3.079058 29 H 5.577801 6.265095 5.572058 4.263710 3.866921 30 H 4.975430 5.618129 4.644585 3.995712 3.838275 31 C 4.197214 5.130284 4.067268 3.200467 2.476072 32 C 4.561339 5.537144 4.702336 3.490398 2.490709 33 C 4.068357 5.062828 3.608109 3.556429 2.917971 34 C 4.741588 5.807155 4.874847 4.017982 2.899930 35 H 5.082899 5.951878 5.388229 3.813401 2.924377 36 C 4.271664 5.358847 3.832523 4.076749 3.275453 37 H 4.279287 5.151376 3.596205 3.922316 3.557885 38 C 4.589022 5.707242 4.464168 4.275576 3.258162 39 H 5.373077 6.397198 5.658643 4.646539 3.533353 40 H 4.622102 5.661783 3.991825 4.737512 4.074452 21 22 23 24 25 21 H 0.000000 22 C 2.164902 0.000000 23 H 2.447335 1.121682 0.000000 24 H 3.095210 1.123098 1.801769 0.000000 25 C 2.837433 1.515701 2.168977 2.164036 0.000000 26 H 2.501693 2.172952 2.761886 3.046544 1.119694 27 H 3.566172 2.162341 2.301065 2.738029 1.123016 28 C 3.988435 2.540658 3.418541 2.571612 1.528395 29 H 4.672294 3.490352 4.269932 3.666896 2.162982 30 H 4.715696 2.871753 3.592275 2.528761 2.176454 31 C 3.958891 2.940772 4.031645 2.807387 2.484187 32 C 3.990927 3.722458 4.804005 3.881963 3.177868 33 C 4.544835 3.349878 4.402849 2.768656 3.428149 34 C 4.549573 4.610897 5.702722 4.661062 4.396099 35 H 4.038910 4.013419 4.992852 4.411441 3.166850 36 C 5.043593 4.316148 5.369637 3.784853 4.579754 37 H 4.971177 3.385617 4.291267 2.522211 3.603347 38 C 5.035085 4.860114 5.945672 4.619489 4.980499 39 H 4.979637 5.406212 6.454702 5.590833 5.132748 40 H 5.762795 4.958378 5.929065 4.261476 5.412683 26 27 28 29 30 26 H 0.000000 27 H 1.810022 0.000000 28 C 2.162709 2.158743 0.000000 29 H 2.422364 2.503475 1.125452 0.000000 30 H 3.088924 2.435732 1.120545 1.807813 0.000000 31 C 2.803360 3.434427 1.478068 2.141896 2.143142 32 C 2.974951 4.193374 2.498274 2.717539 3.412353 33 C 3.962392 4.323376 2.501966 3.333268 2.615994 34 C 4.170953 5.470359 3.778720 4.083536 4.567123 35 H 2.651801 4.065370 2.702449 2.560903 3.757779 36 C 4.923679 5.569869 3.779862 4.514980 4.005794 37 H 4.381231 4.303707 2.711924 3.630380 2.373673 38 C 5.012279 6.058912 4.289460 4.828978 4.814405 39 H 4.705809 6.192133 4.636464 4.790414 5.513000 40 H 5.857215 6.350590 4.641137 5.436650 4.679239 31 32 33 34 35 31 C 0.000000 32 C 1.403672 0.000000 33 C 1.401740 2.418568 0.000000 34 C 2.428837 1.395873 2.791717 0.000000 35 H 2.150218 1.075895 3.393915 2.145740 0.000000 36 C 2.426686 2.791738 1.394017 2.417907 3.867560 37 H 2.150031 3.395166 1.075837 3.867475 4.285767 38 C 2.815393 2.429182 2.426653 1.403582 3.402260 39 H 3.400128 2.142714 3.867530 1.075843 2.464578 40 H 3.399582 3.867955 2.143748 3.393553 4.943750 36 37 38 39 40 36 C 0.000000 37 H 2.141503 0.000000 38 C 1.401131 3.397709 0.000000 39 H 3.394972 4.943266 2.152978 0.000000 40 H 1.076235 2.462671 2.147605 4.286007 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): 0.7230806 0.4706440 0.3306422 Leave Link 202 at Tue Nov 10 14:55:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:13 2009, MaxMem= 104857600 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= 556.533026933 ECS= 6.589586343 EG= 0.702331809 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.824945086 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 651.2647965941 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 Tue Nov 10 14:55:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:55:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:14 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.904235944650509E-01 DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.904235944650509E-01 IErMin= 1 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 2.97D-02 BMatP= 2.97D-02 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-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=3.76D-03 MaxDP=4.84D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.211097092415002E-01 Delta-E= -0.111533303707 Rises=F Damp=F DIIS: error= 9.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.211097092415002E-01 IErMin= 2 ErrMin= 9.50D-03 ErrMax= 9.50D-03 EMaxC= 1.00D-01 BMatC= 4.97D-03 BMatP= 2.97D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02 Coeff-Com: -0.618D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D+00 0.156D+01 RMSDP=2.57D-03 MaxDP=3.61D-02 DE=-1.12D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.463439439249669E-01 Delta-E= -0.025234234683 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.463439439249669E-01 IErMin= 3 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 4.97D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.189D+00-0.620D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D+00-0.612D+00 0.143D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=4.61D-04 MaxDP=6.54D-03 DE=-2.52D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.469798459635058E-01 Delta-E= -0.000635902039 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.469798459635058E-01 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.789D-01 0.264D+00-0.676D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.789D-01 0.264D+00-0.675D+00 0.149D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=5.37D-04 DE=-6.36D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.469907069222018E-01 Delta-E= -0.000010860959 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.469907069222018E-01 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.546D-01 0.148D+00-0.470D+00 0.136D+01 Coeff: 0.162D-01-0.546D-01 0.148D+00-0.470D+00 0.136D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.10D-04 DE=-1.09D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.469911550937923E-01 Delta-E= -0.000000448172 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.469911550937923E-01 IErMin= 6 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.752D-02-0.218D-01 0.930D-01-0.448D+00 0.137D+01 Coeff: -0.222D-02 0.752D-02-0.218D-01 0.930D-01-0.448D+00 0.137D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.27D-05 DE=-4.48D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.469911729727528E-01 Delta-E= -0.000000017879 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.469911729727528E-01 IErMin= 7 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.742D-03 0.248D-02-0.156D-01 0.996D-01-0.421D+00 Coeff-Com: 0.133D+01 Coeff: 0.215D-03-0.742D-03 0.248D-02-0.156D-01 0.996D-01-0.421D+00 Coeff: 0.133D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=5.22D-06 DE=-1.79D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.469911735114010E-01 Delta-E= -0.000000000539 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.469911735114010E-01 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 8.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.481D-04-0.133D-06 0.208D-02-0.193D-01 0.102D+00 Coeff-Com: -0.512D+00 0.143D+01 Coeff: 0.154D-04-0.481D-04-0.133D-06 0.208D-02-0.193D-01 0.102D+00 Coeff: -0.512D+00 0.143D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.05D-06 DE=-5.39D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.469911735557389E-01 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.469911735557389E-01 IErMin= 9 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 5.52D-13 BMatP= 5.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.487D-04-0.115D-03 0.909D-04 0.115D-02-0.109D-01 Coeff-Com: 0.944D-01-0.490D+00 0.140D+01 Coeff: -0.145D-04 0.487D-04-0.115D-03 0.909D-04 0.115D-02-0.109D-01 Coeff: 0.944D-01-0.490D+00 0.140D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=8.22D-07 DE=-4.43D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.469911735624464E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.469911735624464E-01 IErMin=10 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 5.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-05-0.218D-04 0.665D-04-0.325D-03 0.182D-02-0.690D-02 Coeff-Com: 0.138D-01 0.758D-01-0.723D+00 0.164D+01 Coeff: 0.637D-05-0.218D-04 0.665D-04-0.325D-03 0.182D-02-0.690D-02 Coeff: 0.138D-01 0.758D-01-0.723D+00 0.164D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=3.78D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.469911735643791E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.469911735643791E-01 IErMin=11 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-06 0.124D-05-0.815D-05 0.971D-04-0.723D-03 0.334D-02 Coeff-Com: -0.136D-01 0.262D-01 0.853D-01-0.634D+00 0.153D+01 Coeff: -0.322D-06 0.124D-05-0.815D-05 0.971D-04-0.723D-03 0.334D-02 Coeff: -0.136D-01 0.262D-01 0.853D-01-0.634D+00 0.153D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.84D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.469911735633559E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.50D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.469911735643791E-01 IErMin=12 ErrMin= 5.50D-09 ErrMax= 5.50D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-07-0.668D-07 0.379D-06-0.542D-05 0.383D-04-0.199D-03 Coeff-Com: 0.114D-02-0.507D-02 0.173D-01 0.276D-01-0.424D+00 0.138D+01 Coeff: 0.248D-07-0.668D-07 0.379D-06-0.542D-05 0.383D-04-0.199D-03 Coeff: 0.114D-02-0.507D-02 0.173D-01 0.276D-01-0.424D+00 0.138D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=6.86D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.90D-09 MaxDP=6.86D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.469911735634E-01 A.U. after 13 cycles Convg = 0.3899D-08 -V/T = 0.9997 KE=-1.436694658790D+02 PE=-1.099474582015D+03 EE= 5.918322601267D+02 Leave Link 502 at Tue Nov 10 14:55:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:55:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:55:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:55:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.24500395D-02 5.82374308D-04-2.87709147D-02 Cartesian Forces: Max 0.018026963 RMS 0.005173713 Leave Link 716 at Tue Nov 10 14:55:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:55:14 2009, MaxMem= 104857600 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 203.1535878683 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 Tue Nov 10 14:55:14 2009, MaxMem= 104857600 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 5.361D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:55:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:55:15 2009, MaxMem= 104857600 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= -231.085096926721 Leave Link 401 at Tue Nov 10 14:55:16 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:55:17 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001766 CU -0.000804 UV -0.001655 TOTAL -230.773223 ITN= 1 MaxIt= 64 E= -230.7689983704 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7744144813 DE=-5.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7752122336 DE=-7.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7754361431 DE=-2.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7754975281 DE=-6.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7755151812 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7755204827 DE=-5.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7755218095 DE=-1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7755222536 DE=-4.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7755224367 DE=-1.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7755225229 DE=-8.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7755225677 DE=-4.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7755225925 DE=-2.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7755226068 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7755226153 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 -230.7755226205 ( 1) 0.9385434 ( 3)-0.1527459 ( 31)-0.1485102 ( 17) 0.1384764 ( 13)-0.1157416 ( 36)-0.1114339 ( 64)-0.1111792 ( 60)-0.0419985 ( 29)-0.0416318 ( 101)-0.0390296 ( 67) 0.0336336 ( 69)-0.0334582 ( 11)-0.0333095 ( 42) 0.0330676 ( 14)-0.0329997 ( 40)-0.0328281 ( 78) 0.0318915 ( 105) 0.0261969 ( 142) 0.0258154 ( 135) 0.0142483 ( 171) 0.0141330 ( 57) 0.0135016 ( 53)-0.0133283 ( 160) 0.0123228 ( 50) 0.0110876 ( 91)-0.0109133 ( 51)-0.0108877 ( 84) 0.0107426 ( 145)-0.0102948 ( 116)-0.0101352 ( 163)-0.0097682 ( 98) 0.0092537 ( 133) 0.0089631 ( 131)-0.0075308 ( 110) 0.0074364 ( 55) 0.0073081 ( 46)-0.0072388 ( 146) 0.0071166 ( 122) 0.0069824 ( 126)-0.0062213 ( 93) 0.0061810 ( 82)-0.0057648 ( 121) 0.0057382 ( 175)-0.0048445 ( 128)-0.0042429 ( 119) 0.0039199 ( 158) 0.0018039 ( 162) 0.0017883 ( 70)-0.0007532 ( 71) 0.0007396 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195894D+01 2 -0.352313D-06 0.189841D+01 3 0.965292D-08 -0.827825D-07 0.189582D+01 4 -0.740849D-07 -0.976059D-06 -0.258233D-07 0.105581D+00 5 0.224557D-07 0.414421D-07 -0.205380D-06 -0.850966D-07 0.102877D+00 6 -0.225984D-07 -0.800021D-07 -0.108936D-06 -0.205479D-07 -0.467672D-06 6 6 0.383779D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:55:59 2009, MaxMem= 104857600 cpu: 41.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:55:59 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432856 TIMES. Leave Link 702 at Tue Nov 10 14:56:03 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875587 KCalc= 0 KAssym= 607697 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:56:15 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.58210153D-02 1.00513929D-02-3.97161364D-02 Cartesian Forces: Max 0.010825652 RMS 0.002231836 Leave Link 716 at Tue Nov 10 14:56:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:15 2009, MaxMem= 104857600 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= 85.908861178 ECS= 2.329428466 EG= 0.202943226 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.441232869 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 119.7256547041 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 Tue Nov 10 14:56:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:56:15 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.473172659499568E-01 DIIS: error= 7.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.473172659499568E-01 IErMin= 1 ErrMin= 7.06D-03 ErrMax= 7.06D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-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=2.86D-03 MaxDP=1.55D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.405416933070342E-01 Delta-E= -0.006775572643 Rises=F Damp=F DIIS: error= 3.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.405416933070342E-01 IErMin= 2 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: -0.748D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.724D+00 0.172D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.43D-03 MaxDP=1.26D-02 DE=-6.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.384844044899211E-01 Delta-E= -0.002057288817 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.384844044899211E-01 IErMin= 3 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.269D+00-0.736D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.733D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=1.92D-03 DE=-2.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.384334184041961E-01 Delta-E= -0.000050986086 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.384334184041961E-01 IErMin= 4 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.297D+00-0.657D+00 0.147D+01 Coeff: -0.107D+00 0.297D+00-0.657D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=1.99D-04 DE=-5.10D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.384325241822268E-01 Delta-E= -0.000000894222 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.384325241822268E-01 IErMin= 5 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01-0.813D-01 0.181D+00-0.488D+00 0.136D+01 Coeff: 0.292D-01-0.813D-01 0.181D+00-0.488D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=4.12D-05 DE=-8.94D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.384324968115095E-01 Delta-E= -0.000000027371 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.384324968115095E-01 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.171D-01-0.382D-01 0.111D+00-0.426D+00 0.134D+01 Coeff: -0.615D-02 0.171D-01-0.382D-01 0.111D+00-0.426D+00 0.134D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.26D-05 DE=-2.74D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.384324951772328E-01 Delta-E= -0.000000001634 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.384324951772328E-01 IErMin= 7 ErrMin= 7.16D-07 ErrMax= 7.16D-07 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-03-0.178D-02 0.413D-02-0.150D-01 0.951D-01-0.606D+00 Coeff-Com: 0.152D+01 Coeff: 0.640D-03-0.178D-02 0.413D-02-0.150D-01 0.951D-01-0.606D+00 Coeff: 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=6.60D-06 DE=-1.63D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.384324948293653E-01 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.384324948293653E-01 IErMin= 8 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.647D-03 0.130D-02-0.591D-03-0.344D-01 0.402D+00 Coeff-Com: -0.147D+01 0.210D+01 Coeff: 0.234D-03-0.647D-03 0.130D-02-0.591D-03-0.344D-01 0.402D+00 Coeff: -0.147D+01 0.210D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=5.04D-06 DE=-3.48D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.384324947247450E-01 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.384324947247450E-01 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.490D-03-0.107D-02 0.210D-02 0.294D-02-0.906D-01 Coeff-Com: 0.426D+00-0.942D+00 0.160D+01 Coeff: -0.175D-03 0.490D-03-0.107D-02 0.210D-02 0.294D-02-0.906D-01 Coeff: 0.426D+00-0.942D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.60D-06 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.384324947157353E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.384324947157353E-01 IErMin=10 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 3.74D-14 BMatP= 6.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.151D-03 0.344D-03-0.787D-03 0.250D-03 0.188D-01 Coeff-Com: -0.987D-01 0.252D+00-0.610D+00 0.144D+01 Coeff: 0.539D-04-0.151D-03 0.344D-03-0.787D-03 0.250D-03 0.188D-01 Coeff: -0.987D-01 0.252D+00-0.610D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=2.43D-07 DE=-9.01D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.384324947154937E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.87D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.384324947154937E-01 IErMin=11 ErrMin= 4.87D-09 ErrMax= 4.87D-09 EMaxC= 1.00D-01 BMatC= 2.63D-15 BMatP= 3.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.578D-04-0.133D-03 0.311D-03-0.217D-03-0.614D-02 Coeff-Com: 0.336D-01-0.874D-01 0.223D+00-0.670D+00 0.151D+01 Coeff: -0.205D-04 0.578D-04-0.133D-03 0.311D-03-0.217D-03-0.614D-02 Coeff: 0.336D-01-0.874D-01 0.223D+00-0.670D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=5.50D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.48D-09 MaxDP=5.50D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.384324947155E-01 A.U. after 12 cycles Convg = 0.8477D-08 -V/T = 1.0008 KE=-4.958519526336D+01 PE=-1.689696786109D+02 EE= 9.886765166483D+01 Leave Link 502 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.00301824D-02 1.09065243D-02-4.58583857D-02 Cartesian Forces: Max 0.025321413 RMS 0.006865042 Leave Link 716 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 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: 0.038432494715 ONIOM: gridpoint 2 method: high system: model energy: -230.775522620477 ONIOM: gridpoint 3 method: low system: real energy: -0.046991173563 ONIOM: extrapolated energy = -230.860946288756 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.24087233D-03-2.72757146D-04-2.26286654D-02 ONIOM: Dipole moment (Debye): X= 0.0209 Y= -0.0007 Z= -0.0575 Tot= 0.0612 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.24087233D-03-2.72757146D-04-2.26286654D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002185760 0.001315612 0.001612061 2 1 0.000225753 -0.000243592 -0.000064987 3 1 0.000378317 0.000031633 0.000198512 4 6 -0.001535731 -0.001941566 0.000401956 5 1 -0.000167616 -0.000452734 -0.000042416 6 1 -0.000463674 -0.000291736 -0.000147932 7 6 0.001547922 0.001304724 -0.000791231 8 1 0.000874673 -0.000010349 -0.000997343 9 1 -0.000180902 -0.000244822 -0.000980381 10 6 0.001516212 -0.003564921 -0.001022603 11 1 0.003155168 0.001434337 0.002378235 12 1 0.000078949 0.000298051 -0.000233796 13 6 -0.000949706 0.001741132 -0.000397828 14 1 -0.000293602 0.000861195 0.000185437 15 1 -0.000661297 -0.000440942 0.000029405 16 6 -0.001478301 -0.000520358 0.001647876 17 1 0.001089807 -0.000869824 -0.001331933 18 1 -0.000270559 0.000006408 -0.000657702 19 6 -0.003510001 0.001339966 -0.001769823 20 1 -0.001094463 -0.001273591 -0.002098221 21 1 0.000894771 -0.000548004 -0.000883404 22 6 0.003860895 0.002826097 0.001661015 23 1 0.000576810 -0.000199901 0.000280907 24 1 -0.000389437 -0.000029241 -0.000267753 25 6 -0.001608941 0.001594532 0.005037237 26 1 0.000823127 -0.000796364 -0.000859018 27 1 -0.000627011 -0.000623950 -0.000131542 28 6 -0.000798826 -0.002732258 -0.004742345 29 1 -0.000497201 0.000939479 -0.000421008 30 1 0.000195416 0.001194452 0.000103436 31 6 0.001443306 -0.001380905 0.002877668 32 6 -0.000933106 0.000640574 -0.000560331 33 6 0.000451706 0.000867774 0.000497980 34 6 -0.000072899 0.000417137 0.000184840 35 1 -0.000291148 -0.000152744 -0.000052453 36 6 -0.000471543 0.000708015 0.000944543 37 1 -0.000113937 0.000203920 0.000136683 38 6 -0.003054297 -0.001387327 -0.000055527 39 1 -0.000053142 -0.000089480 0.000008060 40 1 0.000218749 0.000069574 0.000323723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037237 RMS 0.001355737 Leave Link 716 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005903407 RMS 0.001044190 Search for a local minimum. Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10442D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -9.93D-04 DEPred=-9.20D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.56D+00 DXNew= 5.0454D+00 4.6754D+00 Trust test= 1.08D+00 RLast= 1.56D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00183 0.00292 0.00301 0.00514 Eigenvalues --- 0.00693 0.01012 0.01063 0.01573 0.01688 Eigenvalues --- 0.01839 0.01861 0.01882 0.02022 0.02212 Eigenvalues --- 0.02350 0.02436 0.02718 0.03176 0.03369 Eigenvalues --- 0.03499 0.03606 0.03918 0.04311 0.04566 Eigenvalues --- 0.04582 0.04677 0.04709 0.04817 0.04826 Eigenvalues --- 0.04957 0.05004 0.05139 0.05437 0.05971 Eigenvalues --- 0.06195 0.06706 0.07636 0.07980 0.08124 Eigenvalues --- 0.08154 0.08285 0.08385 0.08514 0.08583 Eigenvalues --- 0.08807 0.09222 0.09247 0.09907 0.10668 Eigenvalues --- 0.11838 0.12036 0.12226 0.12368 0.12584 Eigenvalues --- 0.13053 0.13340 0.13911 0.15920 0.16003 Eigenvalues --- 0.16013 0.16088 0.16389 0.18049 0.20942 Eigenvalues --- 0.21762 0.21945 0.22128 0.22903 0.23039 Eigenvalues --- 0.23759 0.24203 0.25423 0.26894 0.27189 Eigenvalues --- 0.28122 0.28542 0.29843 0.30299 0.31312 Eigenvalues --- 0.33089 0.35077 0.36699 0.36786 0.36899 Eigenvalues --- 0.37039 0.37114 0.37178 0.37196 0.37225 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37249 0.37258 0.37304 Eigenvalues --- 0.37344 0.37372 0.37581 0.37651 0.39750 Eigenvalues --- 0.40836 0.41299 0.44336 0.45875 0.46457 Eigenvalues --- 0.47151 0.49416 0.52381 0.589761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35848351D-03 EMin= 4.83000218D-04 Quartic linear search produced a step of -0.08320. Iteration 1 RMS(Cart)= 0.04491589 RMS(Int)= 0.00087243 Iteration 2 RMS(Cart)= 0.00138317 RMS(Int)= 0.00012293 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00012292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12217 0.00022 0.00008 0.00016 0.00024 2.12241 R2 2.12491 -0.00021 0.00011 -0.00043 -0.00032 2.12459 R3 2.87882 0.00092 0.00012 -0.00056 -0.00049 2.87834 R4 2.79354 -0.00342 -0.00042 -0.00431 -0.00474 2.78880 R5 2.12126 -0.00044 0.00015 -0.00071 -0.00056 2.12070 R6 2.11825 0.00050 0.00006 0.00173 0.00179 2.12004 R7 2.86869 0.00413 0.00006 0.00639 0.00650 2.87519 R8 2.12351 -0.00004 -0.00002 0.00051 0.00049 2.12399 R9 2.11450 0.00103 0.00026 0.00213 0.00239 2.11689 R10 2.87055 0.00117 0.00037 -0.00317 -0.00288 2.86767 R11 2.11793 0.00237 0.00015 0.00484 0.00500 2.12293 R12 2.11799 0.00034 0.00014 0.00085 0.00099 2.11898 R13 2.87558 -0.00336 0.00009 -0.00186 -0.00171 2.87387 R14 2.12059 0.00003 0.00009 -0.00138 -0.00129 2.11930 R15 2.12023 0.00036 -0.00005 0.00213 0.00208 2.12231 R16 2.87258 -0.00096 0.00000 -0.00209 -0.00213 2.87045 R17 2.11517 0.00117 0.00023 0.00159 0.00182 2.11699 R18 2.12219 -0.00018 0.00017 -0.00163 -0.00146 2.12073 R19 2.86703 -0.00090 0.00007 -0.00185 -0.00170 2.86533 R20 2.12352 0.00103 -0.00001 0.00054 0.00053 2.12405 R21 2.11392 0.00129 0.00030 0.00228 0.00258 2.11650 R22 2.85420 0.00590 0.00095 0.00573 0.00663 2.86083 R23 2.11967 0.00038 -0.00005 0.00261 0.00256 2.12223 R24 2.12235 0.00013 0.00001 0.00063 0.00065 2.12299 R25 2.86426 0.00287 0.00013 0.00386 0.00406 2.86832 R26 2.11591 0.00115 0.00030 0.00070 0.00100 2.11692 R27 2.12219 -0.00072 0.00002 0.00026 0.00029 2.12248 R28 2.88825 -0.00097 -0.00077 0.00338 0.00258 2.89083 R29 2.12680 -0.00104 0.00002 -0.00117 -0.00115 2.12564 R30 2.11752 0.00107 0.00049 -0.00015 0.00034 2.11786 R31 2.79314 -0.00344 -0.00078 -0.00148 -0.00227 2.79088 R32 2.65255 -0.00033 -0.00021 0.00029 0.00010 2.65266 R33 2.64891 0.00019 0.00007 0.00108 0.00113 2.65003 R34 2.63782 -0.00148 -0.00034 -0.00199 -0.00238 2.63544 R35 2.03315 -0.00006 0.00000 0.00007 0.00007 2.03321 R36 2.63431 -0.00007 0.00001 0.00091 0.00097 2.63528 R37 2.03304 0.00021 0.00000 0.00041 0.00041 2.03345 R38 2.65239 -0.00137 -0.00007 -0.00235 -0.00250 2.64989 R39 2.03305 0.00009 -0.00001 0.00017 0.00017 2.03322 R40 2.64775 0.00139 0.00010 0.00197 0.00215 2.64991 R41 2.03379 -0.00014 0.00001 -0.00014 -0.00013 2.03366 A1 1.86642 0.00011 -0.00020 0.00332 0.00317 1.86959 A2 1.90244 -0.00024 -0.00013 -0.00338 -0.00372 1.89872 A3 1.92378 0.00015 -0.00040 0.00026 -0.00013 1.92366 A4 1.89699 0.00047 -0.00015 0.00266 0.00254 1.89953 A5 1.91477 -0.00045 -0.00018 0.00039 0.00000 1.91478 A6 1.95701 -0.00004 0.00100 -0.00294 -0.00163 1.95538 A7 1.90506 -0.00180 -0.00048 -0.00204 -0.00253 1.90253 A8 1.89141 -0.00077 -0.00038 -0.00209 -0.00249 1.88892 A9 1.95775 0.00381 0.00194 0.00406 0.00607 1.96382 A10 1.86484 0.00059 -0.00027 0.00434 0.00408 1.86892 A11 1.92724 -0.00075 -0.00044 -0.00169 -0.00203 1.92521 A12 1.91487 -0.00123 -0.00049 -0.00256 -0.00318 1.91169 A13 1.90246 0.00045 0.00095 0.00090 0.00179 1.90425 A14 1.92153 -0.00144 -0.00042 -0.00767 -0.00826 1.91328 A15 1.94457 0.00287 0.00086 0.00538 0.00662 1.95119 A16 1.87001 0.00021 -0.00060 0.00215 0.00161 1.87162 A17 1.91310 -0.00194 -0.00053 0.00091 0.00027 1.91338 A18 1.91063 -0.00026 -0.00033 -0.00178 -0.00222 1.90841 A19 1.87353 0.00219 0.00137 0.00800 0.00948 1.88301 A20 1.90661 0.00003 -0.00040 -0.00131 -0.00169 1.90492 A21 1.96908 -0.00026 -0.00024 0.00695 0.00659 1.97566 A22 1.86280 0.00024 -0.00014 0.00148 0.00127 1.86407 A23 1.93693 -0.00247 -0.00047 -0.01119 -0.01160 1.92532 A24 1.91148 0.00033 -0.00009 -0.00395 -0.00408 1.90740 A25 1.90258 0.00139 -0.00003 -0.00303 -0.00321 1.89937 A26 1.92620 -0.00022 -0.00062 0.00177 0.00112 1.92732 A27 1.97179 -0.00303 0.00042 -0.00286 -0.00217 1.96962 A28 1.84925 -0.00014 0.00036 0.00362 0.00402 1.85328 A29 1.90535 0.00082 -0.00053 -0.00104 -0.00170 1.90365 A30 1.90455 0.00138 0.00041 0.00192 0.00227 1.90682 A31 1.92411 0.00007 -0.00062 -0.00548 -0.00626 1.91785 A32 1.92205 -0.00042 0.00032 -0.00577 -0.00560 1.91644 A33 1.94481 -0.00080 0.00116 0.00231 0.00392 1.94872 A34 1.85236 0.00028 0.00061 0.00326 0.00392 1.85628 A35 1.91137 0.00070 -0.00026 -0.00295 -0.00340 1.90797 A36 1.90681 0.00023 -0.00126 0.00879 0.00746 1.91427 A37 1.90488 -0.00168 -0.00085 0.00692 0.00627 1.91115 A38 1.91989 -0.00025 -0.00008 -0.00423 -0.00423 1.91567 A39 1.96061 0.00092 -0.00071 0.00049 -0.00069 1.95992 A40 1.87537 -0.00012 -0.00057 0.00098 0.00035 1.87572 A41 1.88130 0.00124 0.00235 -0.00519 -0.00269 1.87861 A42 1.91938 -0.00014 -0.00011 0.00113 0.00115 1.92053 A43 1.90471 0.00013 -0.00028 -0.00450 -0.00494 1.89977 A44 1.91852 -0.00097 0.00048 -0.00758 -0.00735 1.91117 A45 1.95221 0.00137 0.00072 0.01889 0.02032 1.97253 A46 1.86344 0.00038 -0.00009 0.00277 0.00274 1.86619 A47 1.91548 -0.00056 -0.00114 -0.00727 -0.00867 1.90680 A48 1.90736 -0.00040 0.00026 -0.00312 -0.00298 1.90438 A49 1.92292 -0.00086 -0.00006 -0.00602 -0.00604 1.91689 A50 1.90517 -0.00013 -0.00041 -0.00597 -0.00661 1.89856 A51 1.97487 0.00153 0.00063 0.01050 0.01126 1.98613 A52 1.87834 0.00002 -0.00004 -0.00429 -0.00435 1.87399 A53 1.89417 0.00002 0.00022 0.00653 0.00668 1.90085 A54 1.88563 -0.00064 -0.00037 -0.00132 -0.00167 1.88397 A55 1.88886 -0.00005 -0.00003 0.00199 0.00200 1.89085 A56 1.91174 -0.00106 -0.00012 -0.00529 -0.00561 1.90613 A57 1.94476 0.00202 0.00050 0.01219 0.01299 1.95775 A58 1.87103 0.00032 -0.00012 -0.00081 -0.00091 1.87012 A59 1.91938 -0.00087 -0.00071 -0.00510 -0.00611 1.91327 A60 1.92624 -0.00041 0.00045 -0.00340 -0.00287 1.92337 A61 2.09764 0.00030 -0.00052 0.00214 0.00139 2.09903 A62 2.10513 -0.00095 0.00033 -0.00153 -0.00095 2.10418 A63 2.07883 0.00062 0.00020 -0.00087 -0.00070 2.07813 A64 2.10064 0.00025 -0.00001 0.00105 0.00110 2.10174 A65 2.08882 0.00018 -0.00009 0.00248 0.00236 2.09118 A66 2.09300 -0.00045 0.00010 -0.00358 -0.00351 2.08949 A67 2.10227 -0.00086 -0.00018 -0.00055 -0.00081 2.10147 A68 2.09145 0.00055 0.00025 0.00030 0.00058 2.09203 A69 2.08886 0.00029 -0.00007 0.00013 0.00010 2.08896 A70 2.10124 -0.00020 -0.00004 0.00017 0.00009 2.10133 A71 2.08809 0.00008 -0.00003 0.00041 0.00041 2.08850 A72 2.09355 0.00010 0.00005 -0.00058 -0.00052 2.09304 A73 2.10299 -0.00044 -0.00012 -0.00063 -0.00071 2.10227 A74 2.09201 -0.00016 -0.00003 0.00027 0.00022 2.09223 A75 2.08783 0.00058 0.00013 0.00032 0.00044 2.08826 A76 2.10905 -0.00161 -0.00051 -0.00328 -0.00380 2.10525 A77 2.09503 0.00101 0.00034 0.00281 0.00316 2.09819 A78 2.07875 0.00058 0.00011 0.00029 0.00039 2.07914 D1 2.92547 -0.00009 -0.01171 0.03682 0.02510 2.95056 D2 0.90063 0.00060 -0.01093 0.03391 0.02298 0.92361 D3 -1.21601 0.00025 -0.01130 0.03596 0.02480 -1.19120 D4 0.89710 -0.00036 -0.01132 0.03324 0.02196 0.91907 D5 -1.12773 0.00034 -0.01054 0.03034 0.01984 -1.10789 D6 3.03881 -0.00001 -0.01091 0.03239 0.02167 3.06049 D7 -1.22273 -0.00009 -0.01164 0.03282 0.02127 -1.20146 D8 3.03562 0.00060 -0.01086 0.02992 0.01915 3.05477 D9 0.91898 0.00025 -0.01123 0.03197 0.02098 0.93996 D10 0.09123 0.00055 0.00324 -0.00144 0.00190 0.09313 D11 -3.07958 -0.00016 0.00149 -0.00839 -0.00672 -3.08630 D12 2.14201 0.00051 0.00266 0.00301 0.00570 2.14772 D13 -1.02880 -0.00020 0.00091 -0.00394 -0.00291 -1.03171 D14 -2.03158 0.00078 0.00301 0.00471 0.00785 -2.02373 D15 1.08080 0.00007 0.00125 -0.00224 -0.00077 1.08003 D16 0.14773 0.00076 -0.00234 0.04035 0.03799 0.18572 D17 2.19424 0.00045 -0.00275 0.03907 0.03625 2.23048 D18 -1.96572 0.00105 -0.00288 0.03517 0.03218 -1.93354 D19 2.27684 0.00055 -0.00193 0.03935 0.03750 2.31434 D20 -1.95984 0.00024 -0.00233 0.03807 0.03575 -1.92409 D21 0.16339 0.00085 -0.00247 0.03416 0.03168 0.19507 D22 -1.95537 0.00007 -0.00280 0.04209 0.03935 -1.91602 D23 0.09114 -0.00024 -0.00321 0.04081 0.03760 0.12874 D24 2.21437 0.00037 -0.00334 0.03691 0.03354 2.24790 D25 0.66584 0.00168 0.00192 0.04556 0.04756 0.71340 D26 -1.34773 0.00020 0.00156 0.04021 0.04184 -1.30589 D27 2.80510 -0.00006 0.00213 0.04150 0.04383 2.84893 D28 -1.44138 0.00056 0.00051 0.04033 0.04080 -1.40058 D29 2.82823 -0.00092 0.00016 0.03498 0.03509 2.86332 D30 0.69788 -0.00119 0.00072 0.03627 0.03707 0.73494 D31 2.79539 0.00158 0.00173 0.03824 0.03998 2.83537 D32 0.78182 0.00011 0.00137 0.03289 0.03427 0.81609 D33 -1.34854 -0.00016 0.00194 0.03418 0.03625 -1.31229 D34 1.85941 0.00003 0.02069 -0.05574 -0.03512 1.82430 D35 -0.16473 -0.00048 0.02063 -0.05935 -0.03874 -0.20347 D36 -2.30229 0.00004 0.02027 -0.06111 -0.04097 -2.34326 D37 -2.32041 0.00091 0.02195 -0.04861 -0.02670 -2.34711 D38 1.93863 0.00040 0.02189 -0.05222 -0.03032 1.90831 D39 -0.19893 0.00092 0.02153 -0.05399 -0.03255 -0.23148 D40 -0.26820 -0.00007 0.02144 -0.05595 -0.03449 -0.30269 D41 -2.29235 -0.00058 0.02138 -0.05956 -0.03811 -2.33046 D42 1.85328 -0.00006 0.02101 -0.06133 -0.04034 1.81294 D43 -2.39650 -0.00107 0.01095 -0.08872 -0.07766 -2.47416 D44 -0.35832 -0.00093 0.01152 -0.09147 -0.07990 -0.43822 D45 1.76059 -0.00146 0.01093 -0.08275 -0.07168 1.68891 D46 -0.27658 -0.00074 0.01081 -0.09523 -0.08438 -0.36096 D47 1.76160 -0.00060 0.01137 -0.09798 -0.08662 1.67499 D48 -2.40268 -0.00113 0.01078 -0.08926 -0.07839 -2.48107 D49 1.73709 0.00030 0.01116 -0.09043 -0.07927 1.65782 D50 -2.50792 0.00043 0.01173 -0.09318 -0.08151 -2.58942 D51 -0.38901 -0.00010 0.01114 -0.08446 -0.07328 -0.46230 D52 -0.72947 0.00145 -0.01606 0.05436 0.03823 -0.69124 D53 1.32401 0.00016 -0.01729 0.05719 0.03989 1.36391 D54 -2.81494 0.00045 -0.01798 0.05592 0.03784 -2.77710 D55 -2.86293 0.00142 -0.01587 0.06178 0.04587 -2.81707 D56 -0.80945 0.00013 -0.01710 0.06461 0.04754 -0.76192 D57 1.33478 0.00041 -0.01779 0.06334 0.04548 1.38026 D58 1.39828 0.00056 -0.01576 0.05458 0.03886 1.43714 D59 -2.83143 -0.00074 -0.01699 0.05741 0.04053 -2.79090 D60 -0.68719 -0.00045 -0.01767 0.05614 0.03848 -0.64872 D61 -1.22283 -0.00045 -0.02579 0.02047 -0.00518 -1.22800 D62 0.81533 -0.00047 -0.02579 0.01687 -0.00886 0.80646 D63 2.93747 -0.00073 -0.02463 0.02034 -0.00412 2.93335 D64 2.96118 0.00026 -0.02585 0.01501 -0.01075 2.95043 D65 -1.28385 0.00024 -0.02585 0.01141 -0.01444 -1.29829 D66 0.83829 -0.00002 -0.02468 0.01489 -0.00970 0.82860 D67 0.92170 -0.00022 -0.02646 0.01618 -0.01027 0.91143 D68 2.95985 -0.00025 -0.02646 0.01258 -0.01395 2.94590 D69 -1.20119 -0.00051 -0.02530 0.01606 -0.00921 -1.21040 D70 0.45271 0.00092 0.00540 0.01489 0.02030 0.47301 D71 2.51174 0.00037 0.00507 0.00254 0.00764 2.51938 D72 -1.67116 0.00047 0.00472 0.00355 0.00821 -1.66295 D73 -1.66397 0.00024 0.00607 0.01304 0.01911 -1.64485 D74 0.39507 -0.00032 0.00574 0.00069 0.00645 0.40152 D75 2.49535 -0.00022 0.00539 0.00170 0.00702 2.50237 D76 2.58127 0.00033 0.00668 0.01566 0.02244 2.60370 D77 -1.64288 -0.00023 0.00635 0.00331 0.00978 -1.63311 D78 0.45740 -0.00013 0.00600 0.00432 0.01035 0.46774 D79 3.04473 0.00009 0.01204 -0.00558 0.00673 3.05146 D80 -1.20404 -0.00014 0.01181 -0.00833 0.00370 -1.20034 D81 0.93234 -0.00004 0.01263 -0.00812 0.00487 0.93721 D82 0.90479 0.00015 0.01153 -0.00965 0.00190 0.90670 D83 2.93921 -0.00007 0.01130 -0.01240 -0.00112 2.93808 D84 -1.20760 0.00002 0.01213 -0.01219 0.00004 -1.20756 D85 -1.12709 0.00046 0.01166 -0.00734 0.00440 -1.12269 D86 0.90733 0.00023 0.01143 -0.01008 0.00137 0.90870 D87 3.04371 0.00033 0.01226 -0.00988 0.00254 3.04624 D88 1.30193 0.00001 -0.00686 -0.04033 -0.04700 1.25493 D89 -1.77875 0.00048 -0.00709 -0.03510 -0.04208 -1.82084 D90 -0.79254 -0.00065 -0.00667 -0.04731 -0.05384 -0.84637 D91 2.40997 -0.00018 -0.00690 -0.04209 -0.04892 2.36105 D92 -2.85325 -0.00025 -0.00635 -0.04111 -0.04727 -2.90052 D93 0.34926 0.00021 -0.00658 -0.03588 -0.04236 0.30690 D94 -3.03346 0.00129 -0.00003 0.01566 0.01544 -3.01802 D95 0.06709 0.00067 -0.00011 0.01422 0.01404 0.08112 D96 0.04814 0.00078 0.00020 0.01049 0.01059 0.05872 D97 -3.13451 0.00015 0.00012 0.00905 0.00918 -3.12532 D98 3.03518 -0.00121 -0.00001 -0.01359 -0.01349 3.02168 D99 -0.06875 -0.00062 0.00001 -0.00986 -0.00976 -0.07851 D100 -0.04615 -0.00074 -0.00021 -0.00853 -0.00871 -0.05486 D101 3.13311 -0.00015 -0.00019 -0.00479 -0.00498 3.12814 D102 -0.00592 0.00006 0.00040 -0.00465 -0.00417 -0.01010 D103 3.10957 -0.00071 -0.00041 -0.00455 -0.00486 3.10471 D104 -3.10637 0.00067 0.00049 -0.00335 -0.00291 -3.10928 D105 0.00912 -0.00011 -0.00032 -0.00326 -0.00360 0.00552 D106 0.00186 -0.00008 -0.00037 0.00081 0.00052 0.00238 D107 -3.11079 0.00067 0.00052 0.00236 0.00285 -3.10794 D108 3.10583 -0.00065 -0.00038 -0.00292 -0.00319 3.10264 D109 -0.00681 0.00010 0.00051 -0.00136 -0.00087 -0.00768 D110 3.07422 -0.00158 -0.00270 -0.01006 -0.01263 3.06159 D111 -0.03842 -0.00088 -0.00097 -0.00321 -0.00415 -0.04258 D112 -0.04119 -0.00080 -0.00189 -0.01016 -0.01196 -0.05314 D113 3.12935 -0.00011 -0.00016 -0.00332 -0.00348 3.12588 D114 -3.07239 0.00163 0.00269 0.01201 0.01452 -3.05787 D115 0.04049 0.00089 0.00095 0.00512 0.00596 0.04645 D116 0.04032 0.00086 0.00180 0.01046 0.01220 0.05252 D117 -3.12998 0.00013 0.00006 0.00357 0.00364 -3.12634 Item Value Threshold Converged? Maximum Force 0.005903 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.222245 0.001800 NO RMS Displacement 0.044859 0.001200 NO Predicted change in Energy=-7.918843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.397772 1.556680 1.769204 2 1 0 -0.510831 0.484529 1.454356 3 1 0 -1.351558 1.852217 2.285890 4 6 0 -0.225440 2.417852 0.524747 5 1 0 -0.313116 3.498800 0.813294 6 1 0 -1.071999 2.194311 -0.176663 7 6 0 1.099182 2.165200 -0.179855 8 1 0 1.583989 1.253501 0.264075 9 1 0 0.913706 1.948320 -1.263104 10 6 0 2.037350 3.351741 -0.058247 11 1 0 1.955367 3.750581 0.988772 12 1 0 1.689164 4.167642 -0.744121 13 6 0 3.483243 3.007652 -0.380410 14 1 0 3.733007 3.409633 -1.397147 15 1 0 3.616724 1.894267 -0.442517 16 6 0 4.463993 3.573987 0.631859 17 1 0 5.389350 3.928016 0.109012 18 1 0 4.018110 4.475267 1.130170 19 6 0 4.842354 2.545808 1.680074 20 1 0 3.934057 1.947678 1.963993 21 1 0 5.595512 1.833059 1.256808 22 6 0 5.383906 3.184112 2.941477 23 1 0 6.396342 3.618052 2.722666 24 1 0 4.720292 4.038599 3.244111 25 6 0 5.497007 2.208623 4.098841 26 1 0 5.637419 1.168631 3.706921 27 1 0 6.409523 2.466150 4.700920 28 6 0 4.291219 2.225145 5.040103 29 1 0 4.426093 1.409040 5.802371 30 1 0 4.271359 3.197510 5.597002 31 6 0 3.018249 2.024527 4.318685 32 6 0 2.694160 0.764062 3.792716 33 6 0 2.155369 3.104184 4.081360 34 6 0 1.567446 0.603699 2.986647 35 1 0 3.339875 -0.075921 3.980086 36 6 0 1.026338 2.942201 3.279009 37 1 0 2.384958 4.073229 4.488953 38 6 0 0.737534 1.697439 2.701494 39 1 0 1.349369 -0.360562 2.562064 40 1 0 0.386894 3.783925 3.077169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123130 0.000000 3 H 1.124284 1.807994 0.000000 4 C 1.523150 2.164106 2.165573 0.000000 5 H 2.166278 3.088022 2.440929 1.122228 0.000000 6 H 2.155819 2.428680 2.501869 1.121878 1.804885 7 C 2.531797 2.843842 3.490556 1.521486 2.181609 8 H 2.506932 2.529102 3.614365 2.167417 2.990321 9 H 3.326897 3.399497 4.211415 2.171296 2.867143 10 C 3.534352 4.123361 4.385003 2.516397 2.511155 11 H 3.310519 4.118980 4.027661 2.597576 2.289148 12 H 4.182011 4.820643 4.877309 2.887473 2.623359 13 C 4.667808 5.068051 5.640876 3.862836 4.009800 14 H 5.524721 5.890455 6.468624 4.510721 4.611410 15 H 4.595851 4.756280 5.668315 3.996494 4.426650 16 C 5.385149 5.913554 6.286568 4.831035 4.781144 17 H 6.470722 6.962736 7.381570 5.829176 5.761801 18 H 5.331653 6.045030 6.086822 4.754704 4.451226 19 C 5.333408 5.740768 6.261999 5.199393 5.313979 20 H 4.353798 4.707182 5.296267 4.426500 4.665679 21 H 6.021493 6.256595 7.022902 5.895878 6.154939 22 C 6.119686 6.651857 6.897116 6.155688 6.089684 23 H 7.163681 7.690034 7.958574 7.079500 6.976872 24 H 5.876211 6.572617 6.524248 5.872140 5.615643 25 C 6.371864 6.786745 7.093423 6.750134 6.798301 26 H 6.350501 6.583542 7.164665 6.786745 7.015101 27 H 7.467352 7.896727 8.151298 7.839992 7.834148 28 C 5.756063 6.240754 6.290126 6.389505 6.378715 29 H 6.289507 6.643280 6.778148 7.106882 7.191528 30 H 6.256607 6.884121 6.662616 6.823256 6.632650 31 C 4.288115 4.798998 4.822567 5.007014 5.055615 32 C 3.779271 3.977189 4.452240 4.683877 5.039787 33 C 3.776157 4.568629 4.133965 4.334605 4.114535 34 C 2.500485 2.584832 3.251221 3.544932 4.079410 35 H 4.639330 4.639111 5.347668 5.556054 6.012615 36 C 2.495449 3.425259 2.797988 3.070480 2.860715 37 H 4.633965 5.520248 4.873185 5.026865 4.595654 38 C 1.475770 2.141242 2.135647 2.486874 2.813195 39 H 2.712369 2.324121 3.502523 3.788174 4.551563 40 H 2.699461 3.784897 2.716584 2.959048 2.386721 6 7 8 9 10 6 H 0.000000 7 C 2.171379 0.000000 8 H 2.851956 1.123969 0.000000 9 H 2.276816 1.120208 1.806745 0.000000 10 C 3.319898 1.517508 2.170724 2.164219 0.000000 11 H 3.597938 2.147598 2.626503 3.066617 1.123407 12 H 3.440940 2.162464 3.085407 2.407502 1.121316 13 C 4.631767 2.536473 2.664502 2.916136 1.520786 14 H 5.104378 3.157126 3.467973 3.178341 2.161308 15 H 4.705830 2.545666 2.245409 2.825347 2.183190 16 C 5.762328 3.737046 3.716765 4.340300 2.532634 17 H 6.695997 4.647205 4.653799 5.082645 3.405285 18 H 5.728855 3.946228 4.129750 4.663747 2.568668 19 C 6.208913 4.197087 3.780484 4.945054 3.396960 20 H 5.450122 3.560887 2.982351 4.420030 3.107787 21 H 6.829425 4.731945 4.172975 5.318133 4.086108 22 C 7.237487 5.398125 5.033399 6.260061 4.497319 23 H 8.136908 6.212513 5.898687 6.980950 5.177375 24 H 6.975223 5.324060 5.145268 6.258941 4.309933 25 C 7.837856 6.135959 5.561420 7.058672 5.527868 26 H 7.819882 6.057704 5.318899 6.900908 5.648271 27 H 8.935205 7.218882 6.666475 8.126606 6.523024 28 C 7.481959 6.118877 5.575269 7.156440 5.687031 29 H 8.160546 6.886736 6.226915 7.908768 6.620198 30 H 7.930516 6.670865 6.280226 7.739208 6.082468 31 C 6.080059 4.892798 4.369376 5.965842 4.677735 32 C 5.655576 4.504271 3.731399 5.489426 4.685872 33 C 5.419828 4.489452 4.280557 5.607231 4.148682 34 C 4.416249 3.561501 2.799092 4.505082 4.128429 35 H 6.472801 5.229573 4.319633 6.121673 5.454684 36 C 4.111451 3.545811 3.500359 4.650943 3.511004 37 H 6.103184 5.204956 5.142180 6.306026 4.617186 38 C 3.435853 2.941387 2.618125 3.976432 3.470218 39 H 4.459936 3.736332 2.817977 4.489169 4.595709 40 H 3.904185 3.706188 3.968574 4.741829 3.569541 11 12 13 14 15 11 H 0.000000 12 H 1.802143 0.000000 13 C 2.181974 2.167159 0.000000 14 H 2.994805 2.275591 1.121483 0.000000 15 H 2.873082 2.995778 1.123077 1.794763 0.000000 16 C 2.540035 3.153636 1.518978 2.162919 2.166474 17 H 3.549324 3.804817 2.172521 2.297980 2.753639 18 H 2.190907 3.005260 2.172977 2.757570 3.048937 19 C 3.203760 4.295308 2.511191 3.383214 2.536153 20 H 2.848988 4.159526 2.612088 3.670830 2.427930 21 H 4.123032 4.971272 2.919218 3.605272 2.609034 22 C 3.986079 5.310563 3.831265 4.647579 4.029647 23 H 4.769299 5.871812 4.299746 4.910158 4.551494 24 H 3.579710 5.011026 3.966144 4.786607 4.405367 25 C 4.959171 6.464650 4.975679 5.895762 4.925263 26 H 5.254743 6.662924 4.972801 5.890704 4.672002 27 H 5.938798 7.404413 5.888655 6.726092 5.880623 28 C 4.918988 6.633342 5.535982 6.569079 5.533855 29 H 5.895595 7.612963 6.455331 7.504385 6.315786 30 H 5.187050 6.915108 6.032133 7.018044 6.213114 31 C 3.898373 5.656095 4.823303 5.924537 4.800437 32 C 4.162597 5.759970 4.803262 5.917172 4.479474 33 C 3.165744 4.963220 4.656175 5.709316 4.905602 34 C 3.747647 5.160923 4.559204 5.637426 4.198127 35 H 5.050440 6.561310 5.342556 6.420146 4.849505 36 C 2.600339 4.257536 4.408176 5.423189 4.653818 37 H 3.541175 5.279972 5.104153 6.074847 5.530327 38 C 2.938014 4.345085 4.330555 5.357548 4.267702 39 H 4.443420 5.617022 4.955445 5.964180 4.387785 40 H 2.612015 4.055293 4.705830 5.599649 5.137198 16 17 18 19 20 16 C 0.000000 17 H 1.120264 0.000000 18 H 1.122244 1.795145 0.000000 19 C 1.516267 2.162854 2.169005 0.000000 20 H 2.168016 3.079053 2.662898 1.123999 0.000000 21 H 2.168346 2.397662 3.079853 1.120005 1.809332 22 C 2.516462 2.928529 2.610232 1.513885 2.141567 23 H 2.847348 2.818031 2.987783 2.156753 3.070600 24 H 2.665599 3.207603 2.269909 2.165534 2.574650 25 C 3.866691 4.345876 4.017190 2.528378 2.658662 26 H 4.076601 4.541002 4.493957 2.576209 2.558547 27 H 4.644314 4.925792 4.744013 3.404096 3.726596 28 C 4.613224 5.331164 4.519425 3.419995 3.109181 29 H 5.605589 6.299796 5.603361 4.296375 3.907093 30 H 4.983120 5.648148 4.652889 4.011617 3.856761 31 C 4.252493 5.192951 4.143969 3.249825 2.527684 32 C 4.584648 5.553767 4.755526 3.500373 2.506495 33 C 4.177263 5.188148 3.749559 3.646622 2.997413 34 C 4.770495 5.825703 4.943814 4.025412 2.907395 35 H 5.078985 5.934398 5.412516 3.797494 2.917642 36 C 4.384522 5.482389 3.989799 4.156405 3.342629 37 H 4.410080 5.313317 3.756360 4.032569 3.645970 38 C 4.657394 5.773719 4.576851 4.314230 3.290028 39 H 5.376546 6.382069 5.705938 4.628805 3.516571 40 H 4.758819 5.818529 4.177857 4.830729 4.146484 21 22 23 24 25 21 H 0.000000 22 C 2.169846 0.000000 23 H 2.444640 1.123036 0.000000 24 H 3.095123 1.123441 1.804968 0.000000 25 C 2.868432 1.517848 2.165445 2.163946 0.000000 26 H 2.538952 2.170793 2.746705 3.048284 1.120223 27 H 3.595181 2.159398 2.289223 2.729174 1.123168 28 C 4.020973 2.553000 3.426696 2.588108 1.529761 29 H 4.712692 3.500428 4.271557 3.680465 2.165226 30 H 4.738395 2.879193 3.599197 2.538713 2.173614 31 C 4.006749 2.972822 4.061787 2.847481 2.495288 32 C 3.998928 3.716985 4.795458 3.889572 3.168030 33 C 4.629086 3.424788 4.482852 2.855337 3.459607 34 C 4.552909 4.607161 5.698618 4.669611 4.387961 35 H 4.018500 3.985548 4.956666 4.401873 3.144275 36 C 5.118285 4.377310 5.440886 3.853389 4.604035 37 H 5.076689 3.489827 4.406604 2.646623 3.648807 38 C 5.070055 4.884318 5.975894 4.651648 4.986628 39 H 4.954331 5.383879 6.428616 5.583989 5.115202 40 H 5.852290 5.034711 6.022180 4.344085 5.444139 26 27 28 29 30 26 H 0.000000 27 H 1.807687 0.000000 28 C 2.169297 2.158782 0.000000 29 H 2.432286 2.502932 1.124843 0.000000 30 H 3.091096 2.430966 1.120725 1.806860 0.000000 31 C 2.822564 3.441202 1.476870 2.135924 2.140156 32 C 2.972173 4.186389 2.498266 2.730256 3.415358 33 C 4.001406 4.346121 2.500751 3.315355 2.604475 34 C 4.171645 5.463805 3.776864 4.092522 4.566502 35 H 2.627212 4.050243 2.706215 2.589537 3.767948 36 C 4.958904 5.588124 3.778236 4.502918 3.996052 37 H 4.430211 4.338750 2.711644 3.604053 2.356515 38 C 5.029850 6.063009 4.286752 4.827430 4.808544 39 H 4.694306 6.178201 4.634764 4.805966 5.514412 40 H 5.899523 6.375356 4.639684 5.420511 4.667174 31 32 33 34 35 31 C 0.000000 32 C 1.403727 0.000000 33 C 1.402336 2.418633 0.000000 34 C 2.428560 1.394614 2.792217 0.000000 35 H 2.151737 1.075930 3.395052 2.142500 0.000000 36 C 2.427089 2.791024 1.394531 2.418029 3.866913 37 H 2.151100 3.395724 1.076053 3.868189 4.287920 38 C 2.814952 2.427003 2.427595 1.402260 3.398790 39 H 3.399930 2.141903 3.868121 1.075931 2.460471 40 H 3.400129 3.867177 2.144284 3.393484 4.943053 36 37 38 39 40 36 C 0.000000 37 H 2.142204 0.000000 38 C 1.402271 3.399028 0.000000 39 H 3.395084 4.944072 2.151545 0.000000 40 H 1.076164 2.463553 2.148839 4.285845 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): 0.7117997 0.4725432 0.3294473 Leave Link 202 at Tue Nov 10 14:56:16 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:17 2009, MaxMem= 104857600 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= 555.638113348 ECS= 6.581791859 EG= 0.703210593 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.923115800 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 650.3629673082 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 Tue Nov 10 14:56:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:56:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:17 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.386847030961235E-01 DIIS: error= 6.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.386847030961235E-01 IErMin= 1 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-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=9.78D-04 MaxDP=1.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.461703871520740E-01 Delta-E= -0.007485684056 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.461703871520740E-01 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: -0.623D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D+00 0.160D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=7.00D-04 MaxDP=1.04D-02 DE=-7.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.479237113962654E-01 Delta-E= -0.001753324244 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.479237113962654E-01 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 6.49D-06 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.199D+00-0.611D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.609D+00 0.141D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.52D-03 DE=-1.75D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.479620556335476E-01 Delta-E= -0.000038344237 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.479620556335476E-01 IErMin= 4 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 6.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-01 0.260D+00-0.672D+00 0.150D+01 Coeff: -0.832D-01 0.260D+00-0.672D+00 0.150D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.03D-04 DE=-3.83D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.479630817442285E-01 Delta-E= -0.000001026111 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.479630817442285E-01 IErMin= 5 ErrMin= 9.56D-06 ErrMax= 9.56D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.712D-01 0.189D+00-0.558D+00 0.142D+01 Coeff: 0.227D-01-0.712D-01 0.189D+00-0.558D+00 0.142D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=4.53D-05 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.479631270194432E-01 Delta-E= -0.000000045275 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.479631270194432E-01 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.168D-01-0.447D-01 0.142D+00-0.483D+00 0.137D+01 Coeff: -0.535D-02 0.168D-01-0.447D-01 0.142D+00-0.483D+00 0.137D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=6.12D-06 DE=-4.53D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.479631284486004E-01 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.479631284486004E-01 IErMin= 7 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 9.96D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-03-0.308D-02 0.822D-02-0.269D-01 0.102D+00-0.409D+00 Coeff-Com: 0.133D+01 Coeff: 0.983D-03-0.308D-02 0.822D-02-0.269D-01 0.102D+00-0.409D+00 Coeff: 0.133D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.01D-06 DE=-1.43D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.479631285235200E-01 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.479631285235200E-01 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 9.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04 0.130D-03-0.362D-03 0.144D-02-0.860D-02 0.684D-01 Coeff-Com: -0.523D+00 0.146D+01 Coeff: -0.412D-04 0.130D-03-0.362D-03 0.144D-02-0.860D-02 0.684D-01 Coeff: -0.523D+00 0.146D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=1.35D-06 DE=-7.49D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.479631285427331E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.479631285427331E-01 IErMin= 9 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.362D-03-0.951D-03 0.290D-02-0.924D-02 0.216D-01 Coeff-Com: 0.728D-01-0.795D+00 0.171D+01 Coeff: -0.115D-03 0.362D-03-0.951D-03 0.290D-02-0.924D-02 0.216D-01 Coeff: 0.728D-01-0.795D+00 0.171D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=9.99D-07 DE=-1.92D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.479631285433015E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.479631285433015E-01 IErMin=10 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 7.99D-14 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.726D-04 0.197D-03-0.622D-03 0.226D-02-0.771D-02 Coeff-Com: 0.316D-01-0.676D-03-0.536D+00 0.151D+01 Coeff: 0.229D-04-0.726D-04 0.197D-03-0.622D-03 0.226D-02-0.771D-02 Coeff: 0.316D-01-0.676D-03-0.536D+00 0.151D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.93D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.479631285469395E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.20D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.479631285469395E-01 IErMin=11 ErrMin= 7.20D-09 ErrMax= 7.20D-09 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 7.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05-0.509D-05 0.125D-04-0.416D-04 0.938D-04-0.376D-03 Coeff-Com: 0.722D-03 0.204D-01-0.149D-01-0.281D+00 0.128D+01 Coeff: 0.162D-05-0.509D-05 0.125D-04-0.416D-04 0.938D-04-0.376D-03 Coeff: 0.722D-03 0.204D-01-0.149D-01-0.281D+00 0.128D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.58D-09 MaxDP=1.09D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.58D-09 MaxDP=1.09D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.479631285469E-01 A.U. after 12 cycles Convg = 0.6580D-08 -V/T = 0.9997 KE=-1.436435355076D+02 PE=-1.097706611902D+03 EE= 5.909392169723D+02 Leave Link 502 at Tue Nov 10 14:56:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.89019211D-02 6.19800454D-03-3.44099753D-02 Cartesian Forces: Max 0.016982700 RMS 0.005167864 Leave Link 716 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 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 Tue Nov 10 14:56:18 2009, MaxMem= 104857600 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 203.1744777403 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 Tue Nov 10 14:56:18 2009, MaxMem= 104857600 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 5.378D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:56:18 2009, MaxMem= 104857600 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= -231.085008075034 Leave Link 401 at Tue Nov 10 14:56:20 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:56:21 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000278 CU -0.000209 UV -0.000259 TOTAL -230.774899 ITN= 1 MaxIt= 64 E= -230.7741537634 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7751294144 DE=-9.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7752579438 DE=-1.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7752836170 DE=-2.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7752899495 DE=-6.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7752917486 DE=-1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7752923171 DE=-5.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7752925165 DE=-1.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7752925947 DE=-7.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7752926290 DE=-3.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7752926457 DE=-1.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7752926544 DE=-8.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7752926593 ( 1) 0.9385125 ( 3)-0.1530051 ( 31)-0.1483820 ( 17) 0.1384921 ( 13)-0.1157302 ( 36)-0.1114777 ( 64)-0.1111943 ( 60)-0.0420139 ( 29)-0.0416100 ( 101)-0.0390416 ( 67) 0.0336459 ( 69)-0.0334927 ( 11)-0.0332851 ( 42) 0.0331243 ( 14)-0.0329571 ( 40)-0.0328138 ( 78) 0.0318493 ( 105) 0.0262276 ( 142) 0.0258103 ( 135) 0.0142624 ( 171) 0.0141352 ( 57) 0.0134752 ( 53)-0.0132993 ( 160) 0.0123276 ( 50) 0.0110702 ( 91)-0.0108814 ( 51)-0.0108665 ( 84) 0.0107077 ( 145)-0.0103048 ( 116)-0.0101335 ( 163)-0.0097729 ( 98) 0.0092686 ( 133) 0.0089508 ( 131)-0.0075090 ( 110) 0.0074538 ( 55) 0.0072559 ( 46)-0.0071850 ( 146) 0.0071072 ( 122) 0.0069630 ( 126)-0.0062085 ( 93) 0.0061670 ( 82)-0.0057528 ( 121) 0.0057264 ( 175)-0.0048477 ( 128)-0.0042213 ( 119) 0.0038995 ( 158) 0.0018034 ( 162) 0.0017866 ( 70) 0.0013081 ( 71)-0.0013055 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195892D+01 2 -0.290513D-06 0.189848D+01 3 -0.350346D-08 -0.586412D-07 0.189564D+01 4 0.195722D-06 -0.593939D-06 0.344032D-07 0.105755D+00 5 -0.294240D-07 -0.249078D-07 0.566589D-07 -0.596400D-07 0.102804D+00 6 0.425599D-07 -0.383483D-07 0.384800D-06 0.197105D-07 -0.385412D-06 6 6 0.384001D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:56:55 2009, MaxMem= 104857600 cpu: 34.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:56:55 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432884 TIMES. Leave Link 702 at Tue Nov 10 14:56:59 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875918 KCalc= 0 KAssym= 607891 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:57:11 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.77466766D-02 1.16554893D-02-4.37473459D-02 Cartesian Forces: Max 0.011558440 RMS 0.002391483 Leave Link 716 at Tue Nov 10 14:57:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:11 2009, MaxMem= 104857600 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= 85.916052830 ECS= 2.330820326 EG= 0.202941975 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.449815131 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 119.7342369655 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 Tue Nov 10 14:57:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:57:11 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.402767537203488E-01 DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.402767537203488E-01 IErMin= 1 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-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=1.20D-03 MaxDP=5.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.390430055264517E-01 Delta-E= -0.001233748194 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.390430055264517E-01 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.675D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.667D+00 0.167D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.65D-04 MaxDP=4.62D-03 DE=-1.23D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.386964343236258E-01 Delta-E= -0.000346571203 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.386964343236258E-01 IErMin= 3 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 5.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.260D+00-0.750D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.749D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=9.27D-04 DE=-3.47D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.386855764664631E-01 Delta-E= -0.000010857857 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.386855764664631E-01 IErMin= 4 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.306D+00-0.688D+00 0.149D+01 Coeff: -0.104D+00 0.306D+00-0.688D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.25D-04 DE=-1.09D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.386853324926193E-01 Delta-E= -0.000000243974 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.386853324926193E-01 IErMin= 5 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01-0.852D-01 0.193D+00-0.494D+00 0.136D+01 Coeff: 0.290D-01-0.852D-01 0.193D+00-0.494D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=2.01D-05 DE=-2.44D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.386853252557557E-01 Delta-E= -0.000000007237 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.386853252557557E-01 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.412D-01-0.936D-01 0.246D+00-0.789D+00 0.161D+01 Coeff: -0.140D-01 0.412D-01-0.936D-01 0.246D+00-0.789D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.23D-05 DE=-7.24D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.386853241656269E-01 Delta-E= -0.000000001090 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.386853241656269E-01 IErMin= 7 ErrMin= 6.22D-07 ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-02-0.217D-01 0.495D-01-0.131D+00 0.449D+00-0.128D+01 Coeff-Com: 0.193D+01 Coeff: 0.739D-02-0.217D-01 0.495D-01-0.131D+00 0.449D+00-0.128D+01 Coeff: 0.193D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=8.34D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.386853238554181E-01 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.386853238554181E-01 IErMin= 8 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.315D-02-0.712D-02 0.182D-01-0.657D-01 0.281D+00 Coeff-Com: -0.842D+00 0.161D+01 Coeff: -0.107D-02 0.315D-02-0.712D-02 0.182D-01-0.657D-01 0.281D+00 Coeff: -0.842D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=3.08D-06 DE=-3.10D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.386853238173188E-01 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.386853238173188E-01 IErMin= 9 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.810D-03-0.185D-02 0.494D-02-0.147D-01 0.120D-01 Coeff-Com: 0.132D+00-0.609D+00 0.148D+01 Coeff: -0.275D-03 0.810D-03-0.185D-02 0.494D-02-0.147D-01 0.120D-01 Coeff: 0.132D+00-0.609D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=6.66D-07 DE=-3.81D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.386853238155567E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.386853238155567E-01 IErMin=10 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 8.75D-15 BMatP= 1.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.301D-03 0.688D-03-0.182D-02 0.563D-02-0.813D-02 Coeff-Com: -0.314D-01 0.183D+00-0.575D+00 0.143D+01 Coeff: 0.103D-03-0.301D-03 0.688D-03-0.182D-02 0.563D-02-0.813D-02 Coeff: -0.314D-01 0.183D+00-0.575D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=8.93D-08 DE=-1.76D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.386853238155709E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.59D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.386853238155567E-01 IErMin=11 ErrMin= 2.59D-09 ErrMax= 2.59D-09 EMaxC= 1.00D-01 BMatC= 5.41D-16 BMatP= 8.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-04 0.115D-03-0.261D-03 0.684D-03-0.215D-02 0.355D-02 Coeff-Com: 0.102D-01-0.665D-01 0.223D+00-0.712D+00 0.154D+01 Coeff: -0.390D-04 0.115D-03-0.261D-03 0.684D-03-0.215D-02 0.355D-02 Coeff: 0.102D-01-0.665D-01 0.223D+00-0.712D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=2.22D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.65D-09 MaxDP=2.22D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.386853238156E-01 A.U. after 12 cycles Convg = 0.3652D-08 -V/T = 1.0008 KE=-4.958616888152D+01 PE=-1.689832199862D+02 EE= 9.887383722602D+01 Leave Link 502 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.27885973D-02 1.36350549D-02-4.98351798D-02 Cartesian Forces: Max 0.026287438 RMS 0.006979234 Leave Link 716 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 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: 0.038685323816 ONIOM: gridpoint 2 method: high system: model energy: -230.775292659267 ONIOM: gridpoint 3 method: low system: real energy: -0.047963128547 ONIOM: extrapolated energy = -230.861941111629 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.38600004D-02 4.21843886D-03-2.83221415D-02 ONIOM: Dipole moment (Debye): X= 0.0352 Y= 0.0107 Z= -0.0720 Tot= 0.0809 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.38600004D-02 4.21843886D-03-2.83221415D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517774 0.001267992 0.000190059 2 1 -0.000176559 -0.000374112 0.000181630 3 1 0.000186139 0.000052854 -0.000076467 4 6 0.000337629 -0.001339100 -0.000722936 5 1 0.000003088 -0.000271159 -0.000430938 6 1 0.000064047 0.000054844 0.000154838 7 6 -0.000444025 0.000494483 -0.000053357 8 1 0.000414770 0.000461616 -0.000804059 9 1 0.000256286 -0.000253585 -0.000432424 10 6 0.001006354 -0.001518204 0.000661520 11 1 0.001673366 0.000111078 0.001005458 12 1 -0.000136371 0.000326061 0.000141526 13 6 -0.001400513 -0.000337293 -0.000762316 14 1 0.000085823 0.000603304 -0.000371434 15 1 -0.000608412 0.000410948 0.000272417 16 6 -0.000749474 -0.000319574 0.000976181 17 1 0.000758516 -0.000608163 -0.000862477 18 1 -0.000119363 0.000278545 -0.000152918 19 6 -0.002335971 0.000017527 0.002237937 20 1 -0.001016913 -0.000933513 -0.002040715 21 1 0.000277404 -0.000202618 -0.000090586 22 6 0.002939159 0.002922960 0.001429010 23 1 -0.000246774 -0.000192605 0.000301653 24 1 -0.000100352 -0.000215938 -0.000009564 25 6 -0.002982276 0.000956376 0.001804801 26 1 -0.000067634 -0.000630932 -0.000456718 27 1 -0.000808571 -0.000528879 0.000250711 28 6 0.000457544 -0.002099624 -0.004820278 29 1 0.000210536 0.000497792 -0.000255940 30 1 0.000275827 0.001322409 0.000269341 31 6 0.001766335 -0.000742364 0.000763721 32 6 0.000195149 0.000380569 -0.000174492 33 6 0.000496209 0.000516563 -0.000219482 34 6 -0.000248284 -0.000177917 0.000300914 35 1 0.000179362 0.000184276 -0.000035896 36 6 -0.000321945 -0.000022288 0.000898783 37 1 -0.000064743 0.000035928 -0.000051685 38 6 -0.001569069 -0.000131574 0.000678292 39 1 0.000061684 -0.000080799 0.000047785 40 1 0.000234249 0.000084119 0.000258103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820278 RMS 0.000973935 Leave Link 716 at Tue Nov 10 14:57:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004672694 RMS 0.000653398 Search for a local minimum. Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65340D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -9.95D-04 DEPred=-7.92D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D+00 1.0982D+00 Trust test= 1.26D+00 RLast= 3.66D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00184 0.00235 0.00318 0.00446 Eigenvalues --- 0.00665 0.01021 0.01071 0.01589 0.01693 Eigenvalues --- 0.01837 0.01882 0.01906 0.02021 0.02281 Eigenvalues --- 0.02344 0.02436 0.02706 0.03120 0.03381 Eigenvalues --- 0.03558 0.03577 0.03931 0.04285 0.04569 Eigenvalues --- 0.04640 0.04679 0.04723 0.04795 0.04825 Eigenvalues --- 0.04983 0.05013 0.05189 0.05479 0.05927 Eigenvalues --- 0.06246 0.06938 0.07407 0.08032 0.08128 Eigenvalues --- 0.08236 0.08315 0.08444 0.08549 0.08619 Eigenvalues --- 0.09011 0.09168 0.09332 0.09785 0.10630 Eigenvalues --- 0.11864 0.12059 0.12221 0.12420 0.12507 Eigenvalues --- 0.12797 0.13316 0.13853 0.15920 0.15997 Eigenvalues --- 0.16012 0.16074 0.16477 0.19306 0.20991 Eigenvalues --- 0.21084 0.21916 0.22179 0.22459 0.23006 Eigenvalues --- 0.23796 0.24183 0.25027 0.26922 0.27222 Eigenvalues --- 0.28231 0.28603 0.29935 0.30141 0.31009 Eigenvalues --- 0.33075 0.34379 0.36454 0.36768 0.36912 Eigenvalues --- 0.37031 0.37110 0.37148 0.37201 0.37226 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37237 0.37243 0.37263 0.37323 Eigenvalues --- 0.37340 0.37386 0.37518 0.37663 0.39358 Eigenvalues --- 0.39986 0.40934 0.44234 0.44336 0.46616 Eigenvalues --- 0.47330 0.50170 0.51814 0.614861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.59370295D-03 EMin= 4.18340437D-04 Quartic linear search produced a step of 0.86805. Iteration 1 RMS(Cart)= 0.07925608 RMS(Int)= 0.00370826 Iteration 2 RMS(Cart)= 0.00597904 RMS(Int)= 0.00050189 Iteration 3 RMS(Cart)= 0.00002252 RMS(Int)= 0.00050169 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12241 0.00032 0.00020 -0.00001 0.00020 2.12261 R2 2.12459 -0.00018 -0.00028 -0.00162 -0.00190 2.12268 R3 2.87834 0.00013 -0.00042 0.00131 0.00098 2.87932 R4 2.78880 -0.00111 -0.00411 0.00139 -0.00228 2.78652 R5 2.12070 -0.00037 -0.00049 -0.00141 -0.00189 2.11881 R6 2.12004 -0.00016 0.00156 -0.00026 0.00129 2.12134 R7 2.87519 -0.00010 0.00564 -0.00577 -0.00026 2.87493 R8 2.12399 -0.00051 0.00042 -0.00347 -0.00304 2.12095 R9 2.11689 0.00042 0.00207 0.00194 0.00401 2.12090 R10 2.86767 -0.00024 -0.00250 -0.00752 -0.01040 2.85728 R11 2.12293 0.00085 0.00434 0.00131 0.00565 2.12858 R12 2.11898 0.00019 0.00086 -0.00013 0.00073 2.11971 R13 2.87387 -0.00270 -0.00149 -0.00023 -0.00191 2.87196 R14 2.11930 0.00057 -0.00112 -0.00091 -0.00203 2.11726 R15 2.12231 -0.00050 0.00180 -0.00156 0.00024 2.12255 R16 2.87045 -0.00019 -0.00185 0.00623 0.00392 2.87437 R17 2.11699 0.00084 0.00158 0.00178 0.00336 2.12035 R18 2.12073 0.00020 -0.00127 -0.00015 -0.00142 2.11932 R19 2.86533 -0.00035 -0.00148 0.00112 -0.00052 2.86481 R20 2.12405 0.00080 0.00046 0.00151 0.00197 2.12602 R21 2.11650 0.00035 0.00224 0.00012 0.00236 2.11886 R22 2.86083 0.00196 0.00575 0.00532 0.01065 2.87148 R23 2.12223 -0.00036 0.00222 -0.00148 0.00074 2.12297 R24 2.12299 -0.00011 0.00056 -0.00073 -0.00017 2.12283 R25 2.86832 -0.00063 0.00352 -0.00346 -0.00008 2.86824 R26 2.11692 0.00074 0.00087 0.00113 0.00200 2.11891 R27 2.12248 -0.00064 0.00025 -0.00126 -0.00101 2.12147 R28 2.89083 -0.00467 0.00224 -0.01432 -0.01198 2.87885 R29 2.12564 -0.00051 -0.00100 -0.00118 -0.00218 2.12347 R30 2.11786 0.00128 0.00030 0.00210 0.00239 2.12026 R31 2.79088 -0.00321 -0.00197 -0.00613 -0.00765 2.78323 R32 2.65266 -0.00075 0.00009 -0.00293 -0.00245 2.65021 R33 2.65003 -0.00025 0.00098 -0.00007 0.00074 2.65077 R34 2.63544 -0.00056 -0.00207 -0.00024 -0.00165 2.63378 R35 2.03321 -0.00004 0.00006 -0.00005 0.00001 2.03322 R36 2.63528 -0.00039 0.00084 -0.00022 0.00041 2.63569 R37 2.03345 0.00000 0.00035 -0.00009 0.00026 2.03371 R38 2.64989 -0.00016 -0.00217 0.00126 -0.00063 2.64926 R39 2.03322 0.00004 0.00014 -0.00006 0.00008 2.03330 R40 2.64991 0.00058 0.00187 0.00028 0.00210 2.65201 R41 2.03366 -0.00012 -0.00012 -0.00046 -0.00058 2.03308 A1 1.86959 -0.00006 0.00275 -0.00355 -0.00093 1.86866 A2 1.89872 -0.00001 -0.00323 0.00087 -0.00244 1.89628 A3 1.92366 0.00010 -0.00011 -0.00368 -0.00304 1.92062 A4 1.89953 0.00021 0.00221 -0.00320 -0.00034 1.89919 A5 1.91478 -0.00016 0.00000 0.00379 0.00366 1.91843 A6 1.95538 -0.00007 -0.00141 0.00535 0.00289 1.95827 A7 1.90253 -0.00071 -0.00220 0.00151 -0.00051 1.90201 A8 1.88892 -0.00004 -0.00216 -0.00127 -0.00254 1.88638 A9 1.96382 0.00149 0.00527 0.00593 0.00949 1.97331 A10 1.86892 0.00015 0.00354 -0.00041 0.00285 1.87177 A11 1.92521 -0.00044 -0.00176 -0.00800 -0.00882 1.91639 A12 1.91169 -0.00050 -0.00276 0.00207 -0.00065 1.91104 A13 1.90425 0.00086 0.00156 0.00557 0.00656 1.91081 A14 1.91328 -0.00034 -0.00717 0.00393 -0.00343 1.90985 A15 1.95119 0.00027 0.00575 -0.00591 0.00108 1.95227 A16 1.87162 -0.00017 0.00140 -0.00130 0.00030 1.87192 A17 1.91338 -0.00102 0.00024 -0.00172 -0.00225 1.91112 A18 1.90841 0.00038 -0.00193 -0.00037 -0.00230 1.90611 A19 1.88301 0.00142 0.00823 0.00876 0.01711 1.90012 A20 1.90492 0.00030 -0.00147 0.00276 0.00223 1.90715 A21 1.97566 -0.00139 0.00572 -0.01006 -0.00612 1.96955 A22 1.86407 -0.00006 0.00110 -0.00144 -0.00072 1.86335 A23 1.92532 -0.00079 -0.01007 -0.00736 -0.01708 1.90824 A24 1.90740 0.00059 -0.00354 0.00782 0.00499 1.91238 A25 1.89937 0.00093 -0.00278 0.00728 0.00501 1.90438 A26 1.92732 -0.00035 0.00098 -0.00951 -0.00866 1.91866 A27 1.96962 -0.00159 -0.00189 -0.00558 -0.00814 1.96149 A28 1.85328 -0.00002 0.00349 0.00540 0.00880 1.86208 A29 1.90365 0.00019 -0.00148 0.00306 0.00216 1.90580 A30 1.90682 0.00094 0.00197 0.00021 0.00191 1.90873 A31 1.91785 -0.00045 -0.00544 -0.00764 -0.01228 1.90557 A32 1.91644 -0.00018 -0.00486 0.00015 -0.00390 1.91254 A33 1.94872 0.00044 0.00340 0.00692 0.00747 1.95619 A34 1.85628 0.00030 0.00340 0.00277 0.00570 1.86198 A35 1.90797 0.00009 -0.00295 -0.00357 -0.00531 1.90266 A36 1.91427 -0.00021 0.00648 0.00110 0.00812 1.92239 A37 1.91115 -0.00099 0.00544 0.00640 0.01103 1.92218 A38 1.91567 0.00002 -0.00367 -0.00627 -0.00986 1.90581 A39 1.95992 -0.00022 -0.00060 -0.00217 -0.00175 1.95817 A40 1.87572 -0.00029 0.00031 -0.00714 -0.00660 1.86912 A41 1.87861 0.00184 -0.00234 0.01456 0.01188 1.89049 A42 1.92053 -0.00034 0.00100 -0.00515 -0.00459 1.91594 A43 1.89977 0.00084 -0.00429 0.00508 0.00097 1.90074 A44 1.91117 0.00020 -0.00638 0.00549 -0.00040 1.91077 A45 1.97253 -0.00156 0.01764 -0.02525 -0.00878 1.96375 A46 1.86619 -0.00017 0.00238 0.00425 0.00641 1.87260 A47 1.90680 0.00006 -0.00753 0.00379 -0.00295 1.90385 A48 1.90438 0.00069 -0.00259 0.00818 0.00549 1.90987 A49 1.91689 0.00006 -0.00524 -0.00849 -0.01344 1.90345 A50 1.89856 0.00007 -0.00574 0.01321 0.00809 1.90665 A51 1.98613 0.00043 0.00977 -0.00617 0.00187 1.98800 A52 1.87399 0.00010 -0.00377 -0.00287 -0.00692 1.86707 A53 1.90085 -0.00019 0.00580 0.00474 0.01123 1.91208 A54 1.88397 -0.00049 -0.00145 -0.00014 -0.00121 1.88276 A55 1.89085 -0.00014 0.00173 0.00191 0.00389 1.89474 A56 1.90613 -0.00075 -0.00487 -0.00405 -0.00926 1.89687 A57 1.95775 0.00073 0.01128 0.00463 0.01605 1.97380 A58 1.87012 0.00019 -0.00079 -0.00234 -0.00313 1.86698 A59 1.91327 -0.00041 -0.00530 0.00352 -0.00182 1.91145 A60 1.92337 0.00035 -0.00249 -0.00391 -0.00655 1.91682 A61 2.09903 -0.00068 0.00120 0.00213 0.00459 2.10362 A62 2.10418 -0.00004 -0.00083 -0.00313 -0.00503 2.09914 A63 2.07813 0.00073 -0.00061 0.00192 0.00105 2.07919 A64 2.10174 -0.00001 0.00096 -0.00103 -0.00006 2.10169 A65 2.09118 -0.00019 0.00205 -0.00022 0.00183 2.09301 A66 2.08949 0.00020 -0.00305 0.00142 -0.00164 2.08785 A67 2.10147 -0.00051 -0.00070 -0.00031 -0.00083 2.10064 A68 2.09203 0.00035 0.00050 0.00088 0.00129 2.09331 A69 2.08896 0.00016 0.00009 -0.00035 -0.00036 2.08859 A70 2.10133 -0.00030 0.00008 0.00029 0.00028 2.10161 A71 2.08850 0.00004 0.00036 -0.00045 -0.00005 2.08846 A72 2.09304 0.00026 -0.00045 0.00008 -0.00033 2.09271 A73 2.10227 -0.00016 -0.00062 -0.00085 -0.00116 2.10111 A74 2.09223 -0.00027 0.00019 -0.00089 -0.00087 2.09136 A75 2.08826 0.00042 0.00038 0.00161 0.00183 2.09009 A76 2.10525 -0.00081 -0.00330 -0.00265 -0.00469 2.10056 A77 2.09819 0.00056 0.00274 0.00241 0.00398 2.10216 A78 2.07914 0.00024 0.00034 -0.00014 -0.00007 2.07907 D1 2.95056 0.00005 0.02179 -0.00336 0.01878 2.96935 D2 0.92361 0.00027 0.01994 -0.00299 0.01706 0.94066 D3 -1.19120 -0.00002 0.02153 -0.00849 0.01356 -1.17764 D4 0.91907 0.00001 0.01907 0.00215 0.02141 0.94048 D5 -1.10789 0.00023 0.01722 0.00252 0.01969 -1.08821 D6 3.06049 -0.00006 0.01881 -0.00298 0.01619 3.07668 D7 -1.20146 0.00011 0.01847 -0.00390 0.01515 -1.18631 D8 3.05477 0.00033 0.01663 -0.00353 0.01343 3.06820 D9 0.93996 0.00005 0.01821 -0.00903 0.00993 0.94989 D10 0.09313 0.00061 0.00165 0.03764 0.03955 0.13268 D11 -3.08630 0.00013 -0.00583 0.02577 0.02017 -3.06613 D12 2.14772 0.00049 0.00495 0.03339 0.03880 2.18652 D13 -1.03171 0.00001 -0.00253 0.02152 0.01942 -1.01229 D14 -2.02373 0.00060 0.00681 0.03548 0.04283 -1.98090 D15 1.08003 0.00012 -0.00067 0.02361 0.02344 1.10347 D16 0.18572 0.00046 0.03298 0.06050 0.09382 0.27954 D17 2.23048 0.00055 0.03146 0.06440 0.09600 2.32648 D18 -1.93354 0.00098 0.02793 0.06271 0.09146 -1.84208 D19 2.31434 0.00027 0.03255 0.06080 0.09335 2.40769 D20 -1.92409 0.00036 0.03103 0.06470 0.09553 -1.82856 D21 0.19507 0.00079 0.02750 0.06302 0.09100 0.28607 D22 -1.91602 -0.00011 0.03416 0.05680 0.09124 -1.82478 D23 0.12874 -0.00002 0.03264 0.06069 0.09342 0.22216 D24 2.24790 0.00041 0.02911 0.05901 0.08888 2.33679 D25 0.71340 0.00102 0.04128 0.06316 0.10430 0.81770 D26 -1.30589 0.00016 0.03632 0.05868 0.09455 -1.21133 D27 2.84893 0.00013 0.03804 0.05348 0.09070 2.93963 D28 -1.40058 0.00045 0.03541 0.06119 0.09685 -1.30374 D29 2.86332 -0.00041 0.03046 0.05672 0.08710 2.95042 D30 0.73494 -0.00044 0.03218 0.05151 0.08325 0.81820 D31 2.83537 0.00103 0.03471 0.06397 0.09911 2.93449 D32 0.81609 0.00017 0.02975 0.05950 0.08937 0.90545 D33 -1.31229 0.00014 0.03147 0.05429 0.08552 -1.22676 D34 1.82430 -0.00008 -0.03048 -0.07955 -0.10948 1.71482 D35 -0.20347 -0.00040 -0.03363 -0.08495 -0.11810 -0.32157 D36 -2.34326 -0.00023 -0.03556 -0.07424 -0.10859 -2.45185 D37 -2.34711 0.00023 -0.02317 -0.08052 -0.10393 -2.45104 D38 1.90831 -0.00009 -0.02632 -0.08592 -0.11255 1.79576 D39 -0.23148 0.00008 -0.02826 -0.07521 -0.10304 -0.33452 D40 -0.30269 0.00005 -0.02994 -0.08191 -0.11177 -0.41446 D41 -2.33046 -0.00027 -0.03308 -0.08731 -0.12039 -2.45085 D42 1.81294 -0.00010 -0.03502 -0.07660 -0.11088 1.70206 D43 -2.47416 -0.00069 -0.06741 -0.09681 -0.16506 -2.63922 D44 -0.43822 -0.00069 -0.06936 -0.09782 -0.16751 -0.60573 D45 1.68891 -0.00079 -0.06222 -0.09167 -0.15487 1.53405 D46 -0.36096 -0.00042 -0.07325 -0.08911 -0.16256 -0.52352 D47 1.67499 -0.00042 -0.07519 -0.09012 -0.16501 1.50998 D48 -2.48107 -0.00052 -0.06805 -0.08397 -0.15237 -2.63344 D49 1.65782 0.00018 -0.06881 -0.08085 -0.14975 1.50807 D50 -2.58942 0.00018 -0.07075 -0.08186 -0.15221 -2.74163 D51 -0.46230 0.00008 -0.06361 -0.07571 -0.13956 -0.60186 D52 -0.69124 0.00086 0.03318 0.06864 0.10192 -0.58932 D53 1.36391 -0.00007 0.03463 0.06006 0.09456 1.45846 D54 -2.77710 -0.00065 0.03285 0.04745 0.08054 -2.69656 D55 -2.81707 0.00107 0.03982 0.07616 0.11614 -2.70092 D56 -0.76192 0.00014 0.04126 0.06758 0.10878 -0.65314 D57 1.38026 -0.00043 0.03948 0.05496 0.09476 1.47502 D58 1.43714 0.00077 0.03373 0.07423 0.10772 1.54486 D59 -2.79090 -0.00016 0.03518 0.06565 0.10035 -2.69055 D60 -0.64872 -0.00073 0.03340 0.05303 0.08633 -0.56238 D61 -1.22800 0.00002 -0.00450 0.05643 0.05128 -1.17672 D62 0.80646 0.00040 -0.00769 0.06747 0.05931 0.86577 D63 2.93335 0.00037 -0.00358 0.06471 0.06010 2.99345 D64 2.95043 0.00016 -0.00933 0.04013 0.03058 2.98101 D65 -1.29829 0.00055 -0.01253 0.05117 0.03861 -1.25968 D66 0.82860 0.00052 -0.00842 0.04842 0.03940 0.86800 D67 0.91143 -0.00036 -0.00891 0.04315 0.03422 0.94565 D68 2.94590 0.00003 -0.01211 0.05419 0.04225 2.98815 D69 -1.21040 0.00000 -0.00800 0.05144 0.04304 -1.16737 D70 0.47301 0.00022 0.01762 -0.00060 0.01685 0.48986 D71 2.51938 0.00041 0.00663 -0.00121 0.00556 2.52494 D72 -1.66295 0.00012 0.00713 0.00397 0.01104 -1.65191 D73 -1.64485 0.00014 0.01659 0.00708 0.02348 -1.62137 D74 0.40152 0.00033 0.00560 0.00647 0.01218 0.41370 D75 2.50237 0.00004 0.00610 0.01165 0.01767 2.52004 D76 2.60370 -0.00007 0.01948 -0.00475 0.01434 2.61805 D77 -1.63311 0.00011 0.00849 -0.00536 0.00304 -1.63006 D78 0.46774 -0.00018 0.00898 -0.00018 0.00853 0.47627 D79 3.05146 0.00049 0.00584 -0.00650 -0.00064 3.05082 D80 -1.20034 0.00023 0.00321 -0.01042 -0.00724 -1.20758 D81 0.93721 0.00064 0.00422 -0.01513 -0.01140 0.92580 D82 0.90670 0.00025 0.00165 0.00523 0.00709 0.91378 D83 2.93808 0.00000 -0.00097 0.00131 0.00048 2.93857 D84 -1.20756 0.00040 0.00004 -0.00340 -0.00368 -1.21124 D85 -1.12269 0.00050 0.00382 0.00618 0.00998 -1.11271 D86 0.90870 0.00025 0.00119 0.00225 0.00337 0.91208 D87 3.04624 0.00065 0.00220 -0.00246 -0.00079 3.04546 D88 1.25493 0.00025 -0.04080 0.00214 -0.03800 1.21693 D89 -1.82084 0.00017 -0.03653 -0.01421 -0.05003 -1.87087 D90 -0.84637 0.00024 -0.04673 -0.00569 -0.05230 -0.89867 D91 2.36105 0.00016 -0.04246 -0.02205 -0.06434 2.29671 D92 -2.90052 0.00004 -0.04104 -0.00262 -0.04354 -2.94406 D93 0.30690 -0.00004 -0.03677 -0.01898 -0.05558 0.25132 D94 -3.01802 0.00000 0.01340 -0.01785 -0.00449 -3.02251 D95 0.08112 -0.00007 0.01219 -0.01296 -0.00071 0.08042 D96 0.05872 0.00005 0.00919 -0.00192 0.00718 0.06590 D97 -3.12532 -0.00002 0.00797 0.00297 0.01096 -3.11436 D98 3.02168 -0.00010 -0.01171 0.01986 0.00799 3.02967 D99 -0.07851 0.00001 -0.00847 0.01372 0.00525 -0.07325 D100 -0.05486 -0.00012 -0.00756 0.00368 -0.00401 -0.05888 D101 3.12814 -0.00002 -0.00432 -0.00246 -0.00675 3.12138 D102 -0.01010 0.00026 -0.00362 0.00298 -0.00041 -0.01051 D103 3.10471 -0.00023 -0.00422 -0.00039 -0.00453 3.10017 D104 -3.10928 0.00035 -0.00252 -0.00187 -0.00427 -3.11355 D105 0.00552 -0.00014 -0.00312 -0.00523 -0.00839 -0.00286 D106 0.00238 -0.00010 0.00045 -0.00657 -0.00588 -0.00350 D107 -3.10794 0.00026 0.00247 -0.00180 0.00080 -3.10714 D108 3.10264 -0.00020 -0.00277 -0.00041 -0.00311 3.09953 D109 -0.00768 0.00016 -0.00075 0.00436 0.00357 -0.00411 D110 3.06159 -0.00093 -0.01096 -0.01734 -0.02843 3.03316 D111 -0.04258 -0.00046 -0.00361 -0.00565 -0.00940 -0.05197 D112 -0.05314 -0.00044 -0.01038 -0.01396 -0.02431 -0.07745 D113 3.12588 0.00003 -0.00302 -0.00227 -0.00527 3.12061 D114 -3.05787 0.00088 0.01261 0.01916 0.03174 -3.02613 D115 0.04645 0.00038 0.00518 0.00741 0.01249 0.05894 D116 0.05252 0.00051 0.01059 0.01436 0.02502 0.07754 D117 -3.12634 0.00001 0.00316 0.00261 0.00578 -3.12057 Item Value Threshold Converged? Maximum Force 0.004673 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.509621 0.001800 NO RMS Displacement 0.079411 0.001200 NO Predicted change in Energy=-1.148715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:57:13 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.406413 1.547393 1.761614 2 1 0 -0.499107 0.476468 1.435755 3 1 0 -1.372532 1.824093 2.263412 4 6 0 -0.227709 2.419247 0.524885 5 1 0 -0.315577 3.496668 0.822526 6 1 0 -1.071975 2.199210 -0.181476 7 6 0 1.099277 2.186365 -0.181776 8 1 0 1.550050 1.222922 0.176371 9 1 0 0.921276 2.080810 -1.284864 10 6 0 2.071688 3.318853 0.059170 11 1 0 2.080004 3.564174 1.158497 12 1 0 1.710333 4.236948 -0.474441 13 6 0 3.484631 2.989796 -0.393639 14 1 0 3.657738 3.433991 -1.407561 15 1 0 3.602201 1.878235 -0.504100 16 6 0 4.538563 3.515172 0.569071 17 1 0 5.481665 3.731545 0.000988 18 1 0 4.195685 4.489145 1.006748 19 6 0 4.844459 2.524623 1.675177 20 1 0 3.916195 1.950909 1.948850 21 1 0 5.595577 1.778985 1.304970 22 6 0 5.370865 3.206485 2.926941 23 1 0 6.383228 3.640774 2.706478 24 1 0 4.693973 4.059945 3.201426 25 6 0 5.484924 2.254128 4.103268 26 1 0 5.657604 1.215373 3.717990 27 1 0 6.383797 2.529830 4.716719 28 6 0 4.270775 2.261409 5.023379 29 1 0 4.407229 1.462745 5.801967 30 1 0 4.235765 3.243677 5.564478 31 6 0 3.002582 2.039694 4.308025 32 6 0 2.707318 0.785919 3.753342 33 6 0 2.103440 3.099397 4.117720 34 6 0 1.576075 0.615177 2.957325 35 1 0 3.375520 -0.042201 3.912591 36 6 0 0.966953 2.926343 3.327927 37 1 0 2.307880 4.062025 4.553311 38 6 0 0.712273 1.691636 2.711387 39 1 0 1.381762 -0.342323 2.506599 40 1 0 0.299749 3.753802 3.161736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123235 0.000000 3 H 1.123276 1.806649 0.000000 4 C 1.523668 2.162806 2.165018 0.000000 5 H 2.165597 3.087287 2.447614 1.121226 0.000000 6 H 2.154864 2.431349 2.491691 1.122562 1.806531 7 C 2.540109 2.845170 3.495716 1.521347 2.174242 8 H 2.538902 2.518390 3.641240 2.170963 3.011311 9 H 3.365757 3.463116 4.232933 2.170230 2.824102 10 C 3.489609 4.072238 4.353808 2.512650 2.512641 11 H 3.257825 4.032693 4.021035 2.652897 2.419967 12 H 4.088308 4.761479 4.777213 2.838785 2.516833 13 C 4.676095 5.053085 5.657810 3.866611 4.022134 14 H 5.488192 5.840441 6.432063 4.456540 4.556802 15 H 4.616481 4.748549 5.692980 4.002463 4.441649 16 C 5.454091 5.946679 6.377428 4.890844 4.860788 17 H 6.522254 6.958716 7.465719 5.881628 5.859873 18 H 5.513895 6.190856 6.299742 4.907452 4.622817 19 C 5.341733 5.727649 6.283927 5.202035 5.319573 20 H 4.345437 4.683175 5.299590 4.406694 4.643906 21 H 6.023790 6.233685 7.033860 5.910087 6.174539 22 C 6.122705 6.643282 6.915539 6.142772 6.070288 23 H 7.167583 7.680762 7.977998 7.067954 6.960175 24 H 5.865144 6.551868 6.533099 5.837698 5.574230 25 C 6.378924 6.788544 7.112996 6.742868 6.778864 26 H 6.380435 6.607546 7.204800 6.803098 7.019039 27 H 7.470260 7.896543 8.165624 7.829159 7.809042 28 C 5.746739 6.229673 6.297267 6.363782 6.340951 29 H 6.285122 6.641437 6.786573 7.088381 7.157973 30 H 6.236102 6.864605 6.660724 6.782314 6.577600 31 C 4.283435 4.791183 4.834102 4.989087 5.028087 32 C 3.773877 3.968392 4.465745 4.658872 5.007569 33 C 3.776151 4.565736 4.140923 4.336511 4.107040 34 C 2.495798 2.576974 3.261484 3.524921 4.054467 35 H 4.632120 4.627793 5.361608 5.524359 5.974638 36 C 2.498195 3.425133 2.796666 3.088918 2.871792 37 H 4.635119 5.518564 4.878259 5.035489 4.595749 38 C 1.474562 2.138063 2.136502 2.488730 2.807564 39 H 2.706215 2.314043 3.512639 3.760832 4.522711 40 H 2.706890 3.789209 2.706897 3.002039 2.432417 6 7 8 9 10 6 H 0.000000 7 C 2.171290 0.000000 8 H 2.820675 1.122358 0.000000 9 H 2.281345 1.122332 1.807356 0.000000 10 C 3.345762 1.512007 2.163046 2.159311 0.000000 11 H 3.686953 2.157895 2.593623 3.084320 1.126398 12 H 3.461133 2.159614 3.087652 2.434816 1.121702 13 C 4.629546 2.525925 2.681298 2.862049 1.519778 14 H 5.039658 3.099167 3.440932 3.055221 2.163356 15 H 4.696279 2.542334 2.259159 2.799641 2.176034 16 C 5.811473 3.762737 3.786797 4.310364 2.526661 17 H 6.732870 4.650409 4.667070 5.017519 3.435353 18 H 5.865485 4.037712 4.284521 4.666188 2.603623 19 C 6.209448 4.193934 3.846294 4.934590 3.306137 20 H 5.429712 3.539778 3.044714 4.409458 2.973948 21 H 6.844148 4.753218 4.236653 5.352329 4.042401 22 C 7.224060 5.380634 5.108697 6.229389 4.372792 23 H 8.123942 6.194954 5.967165 6.942422 5.069641 24 H 6.939201 5.279981 5.204220 6.186842 4.159252 25 C 7.832942 6.131892 5.653949 7.063207 5.398014 26 H 7.839707 6.076952 5.423571 6.943366 5.538085 27 H 8.926935 7.213833 6.759281 8.127716 6.396063 28 C 7.459180 6.095709 5.654580 7.144626 5.531505 29 H 8.146511 6.875416 6.314136 7.921934 6.471446 30 H 7.891704 6.631357 6.350449 7.697505 5.915851 31 C 6.064906 4.878770 4.455057 5.967741 4.533827 32 C 5.635889 4.475735 3.784834 5.500019 4.524013 33 C 5.420026 4.508618 4.400185 5.623429 4.064603 34 C 4.401523 3.542587 2.846706 4.535748 3.994346 35 H 6.447133 5.187643 4.346518 6.127319 5.276886 36 C 4.123332 3.589303 3.629594 4.689868 3.472647 37 H 6.108331 5.234488 5.271851 6.319191 4.561293 38 C 3.436544 2.960561 2.710695 4.020592 3.395600 39 H 4.439140 3.701544 2.812166 4.523142 4.457591 40 H 3.933885 3.778251 4.108651 4.791394 3.599287 11 12 13 14 15 11 H 0.000000 12 H 1.804374 0.000000 13 C 2.170717 2.170266 0.000000 14 H 3.015103 2.303875 1.120407 0.000000 15 H 2.814907 3.023834 1.123206 1.799917 0.000000 16 C 2.528703 3.099801 1.521054 2.165529 2.169800 17 H 3.597102 3.834633 2.166580 2.323630 2.687426 18 H 2.314024 2.904221 2.171342 2.689167 3.074367 19 C 2.998306 4.168412 2.519031 3.426154 2.590419 20 H 2.568828 3.995515 2.598612 3.678563 2.474032 21 H 3.945581 4.929808 2.967731 3.721839 2.693721 22 C 3.753012 5.102034 3.825060 4.666312 4.082212 23 H 4.573823 5.684155 4.293758 4.939268 4.598746 24 H 3.354428 4.737662 3.941094 4.765329 4.436524 25 C 4.688431 6.255760 4.976400 5.924519 4.991371 26 H 4.986692 6.502872 4.977537 5.932369 4.742374 27 H 5.679213 7.190526 5.893428 6.764297 5.951370 28 C 4.629686 6.378451 5.522015 6.565649 5.580934 29 H 5.603017 7.373110 6.447371 7.511646 6.370806 30 H 4.915556 6.620644 6.010641 6.998547 6.252476 31 C 3.618663 5.419393 4.820862 5.919562 4.852026 32 C 3.852979 5.547769 4.760120 5.877968 4.485508 33 C 2.995592 4.747262 4.719328 5.749480 5.009864 34 C 3.490889 4.991219 4.528836 5.597433 4.204992 35 H 4.719040 6.350592 5.267687 6.361413 4.821474 36 C 2.520345 4.090025 4.493638 5.470181 4.767336 37 H 3.438684 5.066157 5.196800 6.143983 5.658763 38 C 2.790798 4.198123 4.360318 5.355119 4.327338 39 H 4.191139 5.473964 4.892490 5.895868 4.350349 40 H 2.686677 3.930008 4.834033 5.679511 5.278474 16 17 18 19 20 16 C 0.000000 17 H 1.122042 0.000000 18 H 1.121494 1.799793 0.000000 19 C 1.515991 2.160000 2.174178 0.000000 20 H 2.176706 3.068473 2.721821 1.125042 0.000000 21 H 2.161751 2.350709 3.064898 1.121252 1.806783 22 C 2.519437 2.974755 2.591024 1.519523 2.156200 23 H 2.826141 2.853197 2.897268 2.162680 3.084785 24 H 2.692624 3.312267 2.291095 2.170091 2.573309 25 C 3.869933 4.360215 4.030617 2.525666 2.682233 26 H 4.056725 4.492013 4.495066 2.558989 2.589088 27 H 4.645296 4.949352 4.731875 3.408896 3.753041 28 C 4.635136 5.371403 4.593666 3.407176 3.110444 29 H 5.622535 6.320856 5.674325 4.283591 3.914835 30 H 5.011934 5.722124 4.725008 4.001775 3.853069 31 C 4.303028 5.249647 4.280390 3.249548 2.531458 32 C 4.576228 5.518503 4.844884 3.450976 2.464707 33 C 4.323841 5.362788 3.998379 3.716122 3.051082 34 C 4.784356 5.805628 5.067024 3.996526 2.877040 35 H 5.018635 5.829035 5.445153 3.708422 2.849754 36 C 4.551308 5.665642 4.272579 4.234149 3.398728 37 H 4.598822 5.559296 4.040340 4.132976 3.718428 38 C 4.749242 5.852742 4.781841 4.340802 3.303604 39 H 5.347867 6.299500 5.788851 4.571752 3.463141 40 H 4.974576 6.069850 4.512540 4.937118 4.219028 21 22 23 24 25 21 H 0.000000 22 C 2.172335 0.000000 23 H 2.459853 1.123428 0.000000 24 H 3.100357 1.123351 1.809492 0.000000 25 C 2.840507 1.517807 2.163507 2.167925 0.000000 26 H 2.478744 2.161598 2.726217 3.047460 1.121280 27 H 3.581214 2.164995 2.296795 2.737311 1.122634 28 C 3.976731 2.549199 3.425367 2.594868 1.523422 29 H 4.662098 3.497856 4.269711 3.686527 2.161779 30 H 4.705084 2.871661 3.596867 2.541704 2.162115 31 C 3.976171 2.979524 4.069052 2.857758 2.499987 32 C 3.914428 3.692771 4.770581 3.869193 3.161200 33 C 4.674405 3.479294 4.538863 2.910860 3.485559 34 C 4.499013 4.595239 5.685585 4.652665 4.390723 35 H 3.878796 3.937876 4.905642 4.367113 3.123951 36 C 5.180052 4.430994 5.498422 3.897657 4.633043 37 H 5.154895 3.571961 4.494075 2.742451 3.683021 38 C 5.082548 4.903438 5.996573 4.658643 5.003192 39 H 4.868275 5.355714 6.396849 5.552791 5.111443 40 H 5.949225 5.105967 6.101537 4.405054 5.479192 26 27 28 29 30 26 H 0.000000 27 H 1.803500 0.000000 28 C 2.172907 2.151965 0.000000 29 H 2.442865 2.494645 1.123691 0.000000 30 H 3.089524 2.417088 1.121991 1.804860 0.000000 31 C 2.841969 3.440913 1.472821 2.130203 2.132835 32 C 2.981588 4.181605 2.496890 2.746753 3.414225 33 C 4.042451 4.359434 2.493949 3.289796 2.580839 34 C 4.194964 5.465853 3.773601 4.101925 4.558530 35 H 2.612904 4.038774 2.709603 2.626600 3.777002 36 C 5.008170 5.606083 3.772523 4.483134 3.973410 37 H 4.474577 4.357456 2.704837 3.566885 2.325703 38 C 5.069159 6.073723 4.281691 4.822527 4.792071 39 H 4.709216 6.176913 4.632493 4.824020 5.509569 40 H 5.954801 6.397790 4.632710 5.393622 4.639570 31 32 33 34 35 31 C 0.000000 32 C 1.402428 0.000000 33 C 1.402727 2.418599 0.000000 34 C 2.426635 1.393738 2.792128 0.000000 35 H 2.151683 1.075935 3.395571 2.140720 0.000000 36 C 2.427040 2.791284 1.394748 2.418649 3.867206 37 H 2.152348 3.395935 1.076191 3.868264 4.288946 38 C 2.813523 2.426149 2.427943 1.401928 3.397347 39 H 3.397970 2.141121 3.868071 1.075974 2.458040 40 H 3.399625 3.867133 2.143701 3.394372 4.943056 36 37 38 39 40 36 C 0.000000 37 H 2.142294 0.000000 38 C 1.403384 3.399616 0.000000 39 H 3.395708 4.944190 2.151080 0.000000 40 H 1.075858 2.462533 2.150702 4.286981 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): 0.7076841 0.4756221 0.3301868 Leave Link 202 at Tue Nov 10 14:57:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:13 2009, MaxMem= 104857600 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= 555.939518441 ECS= 6.586083037 EG= 0.702568437 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.228169914 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 650.6680214230 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 Tue Nov 10 14:57:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:57:13 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:13 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.166393052451213E-01 DIIS: error= 1.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.166393052451213E-01 IErMin= 1 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 6.78D-03 BMatP= 6.78D-03 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-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=1.83D-03 MaxDP=3.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.427654974225788E-01 Delta-E= -0.026126192177 Rises=F Damp=F DIIS: error= 6.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.427654974225788E-01 IErMin= 2 ErrMin= 6.42D-03 ErrMax= 6.42D-03 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 6.78D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02 Coeff-Com: -0.640D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=2.43D-02 DE=-2.61D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.490013773413693E-01 Delta-E= -0.006235879919 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.490013773413693E-01 IErMin= 3 ErrMin= 7.44D-04 ErrMax= 7.44D-04 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: 0.200D+00-0.618D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.614D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-6.24D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.491433902508334E-01 Delta-E= -0.000142012909 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.491433902508334E-01 IErMin= 4 ErrMin= 8.37D-05 ErrMax= 8.37D-05 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-01 0.256D+00-0.657D+00 0.148D+01 Coeff: -0.810D-01 0.256D+00-0.657D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=3.48D-04 DE=-1.42D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.491468386833276E-01 Delta-E= -0.000003448432 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.491468386833276E-01 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01-0.616D-01 0.165D+00-0.523D+00 0.140D+01 Coeff: 0.194D-01-0.616D-01 0.165D+00-0.523D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=8.18D-05 DE=-3.45D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.491470064914665E-01 Delta-E= -0.000000167808 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.491470064914665E-01 IErMin= 6 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.126D-01-0.340D-01 0.121D+00-0.463D+00 0.137D+01 Coeff: -0.396D-02 0.126D-01-0.340D-01 0.121D+00-0.463D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.32D-05 DE=-1.68D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.491470122309465E-01 Delta-E= -0.000000005739 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.491470122309465E-01 IErMin= 7 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 9.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.212D-02 0.580D-02-0.221D-01 0.976D-01-0.404D+00 Coeff-Com: 0.132D+01 Coeff: 0.667D-03-0.212D-02 0.580D-02-0.221D-01 0.976D-01-0.404D+00 Coeff: 0.132D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.51D-06 DE=-5.74D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.491470124861735E-01 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.491470124861735E-01 IErMin= 8 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.287D-03-0.826D-03 0.356D-02-0.189D-01 0.105D+00 Coeff-Com: -0.596D+00 0.151D+01 Coeff: -0.899D-04 0.287D-03-0.826D-03 0.356D-02-0.189D-01 0.105D+00 Coeff: -0.596D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=2.38D-06 DE=-2.55D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.491470125402884E-01 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.491470125402884E-01 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.129D-03-0.330D-03 0.104D-02-0.328D-02 0.264D-02 Coeff-Com: 0.106D+00-0.746D+00 0.164D+01 Coeff: -0.408D-04 0.129D-03-0.330D-03 0.104D-02-0.328D-02 0.264D-02 Coeff: 0.106D+00-0.746D+00 0.164D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=1.59D-06 DE=-5.41D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.491470125572278E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.491470125572278E-01 IErMin=10 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.507D-04 0.132D-03-0.411D-03 0.160D-02-0.634D-02 Coeff-Com: 0.256D-01 0.105D-01-0.571D+00 0.154D+01 Coeff: 0.160D-04-0.507D-04 0.132D-03-0.411D-03 0.160D-02-0.634D-02 Coeff: 0.256D-01 0.105D-01-0.571D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=8.49D-07 DE=-1.69D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.491470125598426E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.491470125598426E-01 IErMin=11 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 3.79D-14 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05 0.649D-05-0.170D-04 0.587D-04-0.262D-03 0.613D-03 Coeff-Com: -0.524D-03 0.286D-01-0.347D-01-0.320D+00 0.133D+01 Coeff: -0.209D-05 0.649D-05-0.170D-04 0.587D-04-0.262D-03 0.613D-03 Coeff: -0.524D-03 0.286D-01-0.347D-01-0.320D+00 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.47D-07 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.491470125608657E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.09D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.491470125608657E-01 IErMin=12 ErrMin= 3.09D-09 ErrMax= 3.09D-09 EMaxC= 1.00D-01 BMatC= 2.67D-15 BMatP= 3.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-07-0.108D-07-0.337D-06 0.458D-05-0.432D-04 0.365D-03 Coeff-Com: -0.262D-02 0.496D-02 0.362D-02-0.497D-02-0.229D+00 0.123D+01 Coeff: 0.120D-07-0.108D-07-0.337D-06 0.458D-05-0.432D-04 0.365D-03 Coeff: -0.262D-02 0.496D-02 0.362D-02-0.497D-02-0.229D+00 0.123D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=4.78D-08 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.91D-09 MaxDP=4.78D-08 DE=-1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.491470125609E-01 A.U. after 13 cycles Convg = 0.2906D-08 -V/T = 0.9997 KE=-1.436551185786D+02 PE=-1.098298263128D+03 EE= 5.912362132708D+02 Leave Link 502 at Tue Nov 10 14:57:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:57:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:57:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:57:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.13613024D-02 9.80563577D-03-3.24633488D-02 Cartesian Forces: Max 0.016888028 RMS 0.005262850 Leave Link 716 at Tue Nov 10 14:57:14 2009, MaxMem= 104857600 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 Tue Nov 10 14:57:14 2009, MaxMem= 104857600 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 203.2131217911 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 Tue Nov 10 14:57:14 2009, MaxMem= 104857600 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 5.385D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:57:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:57:15 2009, MaxMem= 104857600 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= -231.085032521950 Leave Link 401 at Tue Nov 10 14:57:16 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 14:57:17 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000995 CU -0.000382 UV -0.000933 TOTAL -230.773793 ITN= 1 MaxIt= 64 E= -230.7714834518 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7744821919 DE=-3.00D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7749007453 DE=-4.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7750074859 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7750332533 DE=-2.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7750396814 DE=-6.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7750417681 DE=-2.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7750427581 DE=-9.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7750437349 DE=-9.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7750449338 DE=-1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7750477357 DE=-2.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7750530207 DE=-5.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7750637569 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7750640447 DE=-2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7750640839 DE=-3.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7750640869 DE=-3.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7750640878 ( 1) 0.9385064 ( 3)-0.1531619 ( 31)-0.1482775 ( 17) 0.1384966 ( 13)-0.1157075 ( 36)-0.1114931 ( 64)-0.1111823 ( 60)-0.0420182 ( 29)-0.0415895 ( 101)-0.0390418 ( 67) 0.0336495 ( 69)-0.0335097 ( 11)-0.0332724 ( 42) 0.0331599 ( 14)-0.0329381 ( 40)-0.0328041 ( 78) 0.0318160 ( 105) 0.0262415 ( 142) 0.0258003 ( 135) 0.0142681 ( 171) 0.0141318 ( 57) 0.0134781 ( 53)-0.0133002 ( 160) 0.0123268 ( 50) 0.0110743 ( 91)-0.0108758 ( 51)-0.0108705 ( 84) 0.0107021 ( 145)-0.0103093 ( 116)-0.0101303 ( 163)-0.0097732 ( 98) 0.0092765 ( 133) 0.0089404 ( 131)-0.0075062 ( 110) 0.0074633 ( 55) 0.0072358 ( 46)-0.0071624 ( 146) 0.0071003 ( 122) 0.0069595 ( 126)-0.0062091 ( 93) 0.0061680 ( 82)-0.0057516 ( 121) 0.0057270 ( 175)-0.0048481 ( 128)-0.0042137 ( 119) 0.0038921 ( 158) 0.0018029 ( 162) 0.0017856 ( 70)-0.0013647 ( 71) 0.0013525 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195892D+01 2 0.733506D-07 0.189855D+01 3 0.406839D-07 -0.569394D-07 0.189555D+01 4 -0.205604D-07 0.221888D-06 -0.106900D-07 0.105850D+00 5 -0.975408D-07 0.176125D-06 -0.180748D-06 -0.534160D-07 0.102731D+00 6 -0.989933D-07 -0.134799D-06 0.206140D-06 -0.499119D-07 0.105531D-06 6 6 0.384025D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:58:01 2009, MaxMem= 104857600 cpu: 44.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:58:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433017 TIMES. Leave Link 702 at Tue Nov 10 14:58:05 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876541 KCalc= 0 KAssym= 608318 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:58:17 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.92610956D-02 1.47225220D-02-4.49134925D-02 Cartesian Forces: Max 0.013338880 RMS 0.002567026 Leave Link 716 at Tue Nov 10 14:58:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:17 2009, MaxMem= 104857600 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= 85.928761033 ECS= 2.333335227 EG= 0.202928282 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.465024543 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 119.7494463774 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 Tue Nov 10 14:58:17 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.438145519534601E-01 DIIS: error= 4.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.438145519534601E-01 IErMin= 1 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-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=2.11D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.401404239903798E-01 Delta-E= -0.003674127963 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.401404239903798E-01 IErMin= 2 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: -0.772D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.757D+00 0.176D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=8.68D-03 DE=-3.67D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.389991079845515E-01 Delta-E= -0.001141316006 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.389991079845515E-01 IErMin= 3 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.270D+00-0.716D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.715D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=1.35D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.389754701386096E-01 Delta-E= -0.000023637846 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.389754701386096E-01 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 7.87D-08 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.304D+00-0.668D+00 0.148D+01 Coeff: -0.113D+00 0.304D+00-0.668D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.54D-04 DE=-2.36D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.389750420271753E-01 Delta-E= -0.000000428111 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.389750420271753E-01 IErMin= 5 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 7.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-01-0.872D-01 0.193D+00-0.518D+00 0.138D+01 Coeff: 0.325D-01-0.872D-01 0.193D+00-0.518D+00 0.138D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=3.73D-05 DE=-4.28D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.389750246664846E-01 Delta-E= -0.000000017361 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.389750246664846E-01 IErMin= 6 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-02 0.266D-01-0.591D-01 0.167D+00-0.577D+00 0.145D+01 Coeff: -0.992D-02 0.266D-01-0.591D-01 0.167D+00-0.577D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.58D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.389750228857508E-01 Delta-E= -0.000000001781 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.389750228857508E-01 IErMin= 7 ErrMin= 8.24D-07 ErrMax= 8.24D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.754D-02 0.170D-01-0.520D-01 0.226D+00-0.914D+00 Coeff-Com: 0.173D+01 Coeff: 0.281D-02-0.754D-02 0.170D-01-0.520D-01 0.226D+00-0.914D+00 Coeff: 0.173D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=9.42D-06 DE=-1.78D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.389750223769454E-01 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.389750223769454E-01 IErMin= 8 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.282D-03 0.490D-03 0.140D-02-0.354D-01 0.310D+00 Coeff-Com: -0.117D+01 0.189D+01 Coeff: 0.108D-03-0.282D-03 0.490D-03 0.140D-02-0.354D-01 0.310D+00 Coeff: -0.117D+01 0.189D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=5.40D-06 DE=-5.09D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.389750222637275E-01 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.389750222637275E-01 IErMin= 9 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 6.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.714D-03-0.159D-02 0.391D-02-0.786D-02-0.165D-01 Coeff-Com: 0.229D+00-0.655D+00 0.145D+01 Coeff: -0.265D-03 0.714D-03-0.159D-02 0.391D-02-0.786D-02-0.165D-01 Coeff: 0.229D+00-0.655D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.04D-06 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.389750222591658E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.389750222591658E-01 IErMin=10 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 4.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04-0.126D-03 0.289D-03-0.739D-03 0.146D-02 0.429D-02 Coeff-Com: -0.618D-01 0.190D+00-0.558D+00 0.142D+01 Coeff: 0.466D-04-0.126D-03 0.289D-03-0.739D-03 0.146D-02 0.429D-02 Coeff: -0.618D-01 0.190D+00-0.558D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.55D-07 DE=-4.56D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.389750222590521E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.11D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.389750222590521E-01 IErMin=11 ErrMin= 3.11D-09 ErrMax= 3.11D-09 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.463D-04-0.105D-03 0.266D-03-0.568D-03-0.122D-02 Coeff-Com: 0.209D-01-0.643D-01 0.193D+00-0.621D+00 0.147D+01 Coeff: -0.171D-04 0.463D-04-0.105D-03 0.266D-03-0.568D-03-0.122D-02 Coeff: 0.209D-01-0.643D-01 0.193D+00-0.621D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=3.03D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.13D-09 MaxDP=3.03D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.389750222591E-01 A.U. after 12 cycles Convg = 0.5133D-08 -V/T = 1.0008 KE=-4.958793881748D+01 PE=-1.690072870690D+02 EE= 9.888475453133D+01 Leave Link 502 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.29511422D-02 1.72922599D-02-5.20069534D-02 Cartesian Forces: Max 0.028199878 RMS 0.007133882 Leave Link 716 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 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: 0.038975022259 ONIOM: gridpoint 2 method: high system: model energy: -230.775064087791 ONIOM: gridpoint 3 method: low system: real energy: -0.049147012561 ONIOM: extrapolated energy = -230.863186122611 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.76712558D-02 7.23589795D-03-2.53698879D-02 ONIOM: Dipole moment (Debye): X= 0.0449 Y= 0.0184 Z= -0.0645 Tot= 0.0807 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:58:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.76712558D-02 7.23589795D-03-2.53698879D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248012 0.000770258 -0.000653668 2 1 -0.000402868 -0.000566126 0.000063893 3 1 -0.000214776 0.000425829 0.000218855 4 6 0.000671938 -0.001265458 -0.000277565 5 1 -0.000400128 0.000456898 -0.000098126 6 1 0.000459886 0.000062755 0.000352718 7 6 -0.003432183 -0.001158272 -0.000971270 8 1 -0.000054111 -0.000465081 -0.000075694 9 1 0.000315111 -0.000209630 0.000463311 10 6 0.003971247 0.002290213 0.002117426 11 1 -0.000340178 -0.000948864 -0.000536491 12 1 0.000300215 0.000183640 0.000113400 13 6 -0.000523059 -0.000699713 0.001587894 14 1 0.000267210 0.000519718 -0.000555487 15 1 0.000584839 0.000734866 0.000265004 16 6 -0.001029422 -0.000833089 -0.001570851 17 1 0.000023861 -0.000084209 -0.000096158 18 1 -0.000419168 0.000098496 -0.000020783 19 6 -0.000212566 0.001338831 0.002884359 20 1 -0.000053863 0.000878044 -0.001697640 21 1 0.000059324 -0.000239210 0.000551913 22 6 0.001098819 0.000667922 -0.001300004 23 1 -0.001043362 -0.000058404 0.000006772 24 1 0.000353673 -0.000566509 -0.000181959 25 6 -0.000860983 -0.000560569 -0.001567651 26 1 -0.000682306 -0.001020020 0.000579466 27 1 -0.000348989 0.000309814 0.000106268 28 6 0.000881365 -0.000452858 -0.000554138 29 1 0.000533056 -0.000489810 0.000292855 30 1 0.000272785 0.001317062 0.000834990 31 6 -0.000489393 0.000126181 -0.000258901 32 6 0.000183513 -0.000852305 0.000449745 33 6 -0.000511510 0.000011097 -0.000668059 34 6 -0.000434337 -0.000285319 -0.000067578 35 1 0.000493308 0.000401909 -0.000088961 36 6 -0.000023968 -0.000605642 0.000350122 37 1 -0.000029642 -0.000091877 -0.000116484 38 6 -0.000429993 0.000779066 0.000262994 39 1 0.000152709 -0.000046907 -0.000046904 40 1 0.000065934 0.000127275 -0.000097616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971247 RMS 0.000867378 Leave Link 716 at Tue Nov 10 14:58:19 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003410660 RMS 0.000513053 Search for a local minimum. Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51305D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.25D-03 DEPred=-1.15D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 7.93D-01 DXNew= 5.0454D+00 2.3787D+00 Trust test= 1.08D+00 RLast= 7.93D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00038 0.00191 0.00203 0.00319 0.00408 Eigenvalues --- 0.00643 0.01035 0.01090 0.01594 0.01693 Eigenvalues --- 0.01838 0.01882 0.01911 0.02022 0.02289 Eigenvalues --- 0.02345 0.02437 0.02677 0.03111 0.03503 Eigenvalues --- 0.03574 0.03601 0.03958 0.04241 0.04574 Eigenvalues --- 0.04666 0.04672 0.04728 0.04786 0.04822 Eigenvalues --- 0.04982 0.05007 0.05199 0.05532 0.05941 Eigenvalues --- 0.06306 0.06966 0.07292 0.08033 0.08119 Eigenvalues --- 0.08231 0.08358 0.08449 0.08526 0.08637 Eigenvalues --- 0.08947 0.09194 0.09438 0.09883 0.10381 Eigenvalues --- 0.11799 0.12120 0.12276 0.12376 0.12603 Eigenvalues --- 0.12857 0.13611 0.13930 0.15930 0.15999 Eigenvalues --- 0.16010 0.16108 0.16494 0.19058 0.20725 Eigenvalues --- 0.21014 0.21989 0.22191 0.22499 0.23000 Eigenvalues --- 0.23844 0.24216 0.25319 0.26907 0.27276 Eigenvalues --- 0.28423 0.28644 0.29902 0.30570 0.31791 Eigenvalues --- 0.33221 0.34465 0.36207 0.36771 0.36891 Eigenvalues --- 0.37030 0.37088 0.37165 0.37200 0.37224 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37235 0.37238 0.37256 0.37288 0.37326 Eigenvalues --- 0.37348 0.37384 0.37504 0.38176 0.38952 Eigenvalues --- 0.40664 0.41138 0.44109 0.44458 0.46572 Eigenvalues --- 0.47311 0.50110 0.51964 0.613061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.67038417D-04. DIIS coeffs: 1.49719 -0.49719 Iteration 1 RMS(Cart)= 0.14478453 RMS(Int)= 0.03509059 Iteration 2 RMS(Cart)= 0.06282527 RMS(Int)= 0.00306914 Iteration 3 RMS(Cart)= 0.00280692 RMS(Int)= 0.00238285 Iteration 4 RMS(Cart)= 0.00000985 RMS(Int)= 0.00238284 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00238284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12261 0.00055 0.00010 -0.00019 -0.00009 2.12251 R2 2.12268 0.00039 -0.00095 -0.00081 -0.00175 2.12093 R3 2.87932 -0.00054 0.00049 0.00124 0.00242 2.88173 R4 2.78652 -0.00058 -0.00113 0.00091 0.00001 2.78653 R5 2.11881 0.00044 -0.00094 -0.00081 -0.00176 2.11705 R6 2.12134 -0.00058 0.00064 -0.00340 -0.00276 2.11858 R7 2.87493 -0.00081 -0.00013 0.00267 0.00231 2.87724 R8 2.12095 0.00035 -0.00151 0.00085 -0.00067 2.12028 R9 2.12090 -0.00049 0.00200 -0.00349 -0.00149 2.11941 R10 2.85728 0.00341 -0.00517 0.01547 0.01061 2.86789 R11 2.12858 -0.00073 0.00281 -0.00141 0.00140 2.12999 R12 2.11971 0.00000 0.00036 -0.00088 -0.00051 2.11920 R13 2.87196 -0.00124 -0.00095 -0.00128 -0.00252 2.86945 R14 2.11726 0.00075 -0.00101 -0.00013 -0.00114 2.11613 R15 2.12255 -0.00069 0.00012 -0.00288 -0.00276 2.11979 R16 2.87437 -0.00243 0.00195 -0.01195 -0.00999 2.86438 R17 2.12035 0.00005 0.00167 -0.00138 0.00029 2.12064 R18 2.11932 0.00021 -0.00070 -0.00258 -0.00328 2.11603 R19 2.86481 -0.00088 -0.00026 -0.00291 -0.00385 2.86095 R20 2.12602 -0.00082 0.00098 -0.00375 -0.00277 2.12325 R21 2.11886 0.00002 0.00117 -0.00067 0.00050 2.11936 R22 2.87148 -0.00220 0.00530 -0.01161 -0.00606 2.86542 R23 2.12297 -0.00096 0.00037 -0.00296 -0.00259 2.12038 R24 2.12283 -0.00069 -0.00008 -0.00351 -0.00360 2.11923 R25 2.86824 0.00021 -0.00004 0.00295 0.00219 2.87043 R26 2.11891 0.00064 0.00099 -0.00148 -0.00049 2.11842 R27 2.12147 -0.00015 -0.00050 -0.00297 -0.00347 2.11800 R28 2.87885 -0.00091 -0.00596 0.00599 0.00002 2.87887 R29 2.12347 0.00062 -0.00108 -0.00149 -0.00257 2.12090 R30 2.12026 0.00155 0.00119 0.00218 0.00337 2.12363 R31 2.78323 0.00042 -0.00380 0.01036 0.00667 2.78990 R32 2.65021 0.00008 -0.00122 0.00202 0.00179 2.65200 R33 2.65077 0.00005 0.00037 0.00185 0.00130 2.65207 R34 2.63378 0.00035 -0.00082 0.00285 0.00472 2.63851 R35 2.03322 -0.00002 0.00000 -0.00051 -0.00051 2.03272 R36 2.63569 -0.00065 0.00020 -0.00198 -0.00429 2.63140 R37 2.03371 -0.00013 0.00013 -0.00058 -0.00045 2.03326 R38 2.64926 0.00045 -0.00031 0.00007 0.00150 2.65076 R39 2.03330 0.00003 0.00004 -0.00005 -0.00001 2.03328 R40 2.65201 -0.00062 0.00105 -0.00255 -0.00313 2.64888 R41 2.03308 0.00007 -0.00029 0.00033 0.00004 2.03312 A1 1.86866 -0.00004 -0.00046 0.00414 0.00269 1.87135 A2 1.89628 0.00018 -0.00121 0.00023 0.00090 1.89718 A3 1.92062 0.00008 -0.00151 0.00330 0.00495 1.92557 A4 1.89919 -0.00005 -0.00017 0.00012 0.00242 1.90161 A5 1.91843 -0.00004 0.00182 -0.00594 -0.00268 1.91575 A6 1.95827 -0.00013 0.00144 -0.00154 -0.00780 1.95047 A7 1.90201 -0.00016 -0.00026 0.00307 0.00288 1.90489 A8 1.88638 -0.00006 -0.00126 -0.00127 0.00034 1.88672 A9 1.97331 0.00040 0.00472 -0.00476 -0.00491 1.96840 A10 1.87177 -0.00004 0.00142 0.00401 0.00469 1.87646 A11 1.91639 -0.00003 -0.00438 0.00472 0.00267 1.91906 A12 1.91104 -0.00013 -0.00032 -0.00538 -0.00522 1.90582 A13 1.91081 -0.00003 0.00326 -0.01159 -0.00977 1.90104 A14 1.90985 -0.00004 -0.00170 -0.00136 -0.00333 1.90652 A15 1.95227 0.00015 0.00054 0.00147 0.00485 1.95712 A16 1.87192 -0.00013 0.00015 0.00534 0.00591 1.87783 A17 1.91112 0.00000 -0.00112 0.00071 -0.00267 1.90845 A18 1.90611 0.00003 -0.00114 0.00564 0.00507 1.91118 A19 1.90012 -0.00036 0.00850 -0.01447 -0.00630 1.89382 A20 1.90715 -0.00002 0.00111 0.00684 0.01092 1.91808 A21 1.96955 0.00026 -0.00304 0.00661 -0.00096 1.96858 A22 1.86335 0.00018 -0.00036 0.00586 0.00480 1.86815 A23 1.90824 0.00035 -0.00849 0.00132 -0.00644 1.90180 A24 1.91238 -0.00042 0.00248 -0.00622 -0.00181 1.91057 A25 1.90438 0.00047 0.00249 0.00271 0.00585 1.91022 A26 1.91866 0.00021 -0.00431 0.01649 0.01028 1.92894 A27 1.96149 -0.00030 -0.00404 -0.01704 -0.01939 1.94210 A28 1.86208 0.00003 0.00438 0.00542 0.00998 1.87206 A29 1.90580 -0.00046 0.00107 0.00189 0.00409 1.90990 A30 1.90873 0.00007 0.00095 -0.00834 -0.00952 1.89921 A31 1.90557 -0.00007 -0.00610 0.00907 0.00459 1.91016 A32 1.91254 0.00023 -0.00194 -0.01453 -0.01105 1.90149 A33 1.95619 -0.00066 0.00371 -0.02675 -0.03423 1.92196 A34 1.86198 0.00000 0.00283 0.00498 0.00582 1.86780 A35 1.90266 0.00059 -0.00264 0.01022 0.01200 1.91466 A36 1.92239 -0.00006 0.00404 0.01872 0.02436 1.94676 A37 1.92218 -0.00154 0.00548 -0.01286 -0.01198 1.91020 A38 1.90581 0.00058 -0.00490 0.00327 -0.00155 1.90426 A39 1.95817 0.00043 -0.00087 0.01780 0.02451 1.98267 A40 1.86912 0.00009 -0.00328 0.00557 0.00342 1.87255 A41 1.89049 0.00138 0.00591 -0.01512 -0.00974 1.88075 A42 1.91594 -0.00096 -0.00228 0.00069 -0.00572 1.91022 A43 1.90074 -0.00035 0.00048 -0.00649 -0.00487 1.89587 A44 1.91077 0.00015 -0.00020 -0.00145 0.00297 1.91374 A45 1.96375 0.00012 -0.00436 -0.00180 -0.01586 1.94789 A46 1.87260 -0.00005 0.00319 0.00637 0.00807 1.88067 A47 1.90385 0.00017 -0.00147 -0.00022 0.00350 1.90735 A48 1.90987 -0.00004 0.00273 0.00395 0.00708 1.91696 A49 1.90345 0.00079 -0.00668 0.01019 0.00301 1.90646 A50 1.90665 -0.00065 0.00402 -0.00531 0.00375 1.91040 A51 1.98800 0.00093 0.00093 -0.00419 -0.01097 1.97702 A52 1.86707 0.00034 -0.00344 0.00377 -0.00078 1.86629 A53 1.91208 -0.00095 0.00558 0.00105 0.01064 1.92272 A54 1.88276 -0.00051 -0.00060 -0.00524 -0.00522 1.87754 A55 1.89474 -0.00012 0.00193 -0.00085 0.00198 1.89672 A56 1.89687 -0.00004 -0.00460 -0.00544 -0.00916 1.88772 A57 1.97380 -0.00068 0.00798 -0.00101 0.00372 1.97752 A58 1.86698 -0.00005 -0.00156 0.00381 0.00185 1.86883 A59 1.91145 0.00022 -0.00091 0.00531 0.00812 1.91957 A60 1.91682 0.00069 -0.00326 -0.00159 -0.00670 1.91012 A61 2.10362 -0.00098 0.00228 0.00382 0.01422 2.11784 A62 2.09914 0.00076 -0.00250 -0.00161 -0.01261 2.08654 A63 2.07919 0.00021 0.00052 -0.00357 -0.00303 2.07616 A64 2.10169 -0.00031 -0.00003 -0.00061 -0.00202 2.09966 A65 2.09301 -0.00033 0.00091 0.00054 0.00210 2.09511 A66 2.08785 0.00064 -0.00081 -0.00052 -0.00076 2.08709 A67 2.10064 0.00004 -0.00041 0.00284 0.00355 2.10419 A68 2.09331 0.00002 0.00064 -0.00139 -0.00131 2.09200 A69 2.08859 -0.00006 -0.00018 -0.00170 -0.00249 2.08610 A70 2.10161 -0.00029 0.00014 0.00052 0.00011 2.10172 A71 2.08846 0.00001 -0.00002 -0.00102 -0.00083 2.08763 A72 2.09271 0.00027 -0.00017 0.00029 0.00039 2.09309 A73 2.10111 0.00004 -0.00058 -0.00018 -0.00039 2.10072 A74 2.09136 -0.00009 -0.00043 0.00017 -0.00050 2.09086 A75 2.09009 0.00003 0.00091 -0.00015 0.00057 2.09066 A76 2.10056 0.00008 -0.00233 0.00472 0.00829 2.10885 A77 2.10216 -0.00039 0.00198 -0.00309 -0.00713 2.09504 A78 2.07907 0.00029 -0.00004 -0.00055 -0.00065 2.07841 D1 2.96935 -0.00020 0.00934 0.08175 0.09241 3.06176 D2 0.94066 -0.00004 0.00848 0.07605 0.08512 1.02578 D3 -1.17764 -0.00009 0.00674 0.08679 0.09458 -1.08306 D4 0.94048 -0.00023 0.01064 0.07664 0.08740 1.02787 D5 -1.08821 -0.00006 0.00979 0.07094 0.08010 -1.00810 D6 3.07668 -0.00011 0.00805 0.08168 0.08956 -3.11695 D7 -1.18631 -0.00006 0.00753 0.08506 0.09419 -1.09211 D8 3.06820 0.00011 0.00668 0.07937 0.08690 -3.12809 D9 0.94989 0.00006 0.00494 0.09010 0.09636 1.04625 D10 0.13268 0.00031 0.01966 0.00115 0.02098 0.15365 D11 -3.06613 0.00014 0.01003 0.02340 0.03256 -3.03357 D12 2.18652 0.00029 0.01929 0.00461 0.02562 2.21214 D13 -1.01229 0.00012 0.00966 0.02686 0.03720 -0.97509 D14 -1.98090 0.00011 0.02129 -0.00041 0.02165 -1.95926 D15 1.10347 -0.00006 0.01166 0.02184 0.03323 1.13670 D16 0.27954 0.00022 0.04665 0.12400 0.17210 0.45164 D17 2.32648 0.00002 0.04773 0.12295 0.17170 2.49818 D18 -1.84208 0.00013 0.04547 0.13010 0.17900 -1.66308 D19 2.40769 0.00027 0.04641 0.12810 0.17435 2.58204 D20 -1.82856 0.00007 0.04750 0.12706 0.17395 -1.65460 D21 0.28607 0.00018 0.04524 0.13420 0.18125 0.46732 D22 -1.82478 0.00012 0.04536 0.13255 0.17851 -1.64627 D23 0.22216 -0.00007 0.04645 0.13151 0.17811 0.40027 D24 2.33679 0.00003 0.04419 0.13866 0.18541 2.52220 D25 0.81770 0.00001 0.05186 0.07192 0.12310 0.94079 D26 -1.21133 0.00001 0.04701 0.06921 0.11485 -1.09649 D27 2.93963 0.00038 0.04510 0.06777 0.10994 3.04957 D28 -1.30374 -0.00006 0.04815 0.08511 0.13409 -1.16965 D29 2.95042 -0.00006 0.04330 0.08240 0.12584 3.07625 D30 0.81820 0.00031 0.04139 0.08096 0.12093 0.93912 D31 2.93449 0.00008 0.04928 0.07501 0.12556 3.06005 D32 0.90545 0.00008 0.04443 0.07230 0.11731 1.02276 D33 -1.22676 0.00045 0.04252 0.07086 0.11240 -1.11436 D34 1.71482 -0.00009 -0.05443 -0.23536 -0.28790 1.42692 D35 -0.32157 -0.00052 -0.05872 -0.25287 -0.30951 -0.63108 D36 -2.45185 -0.00056 -0.05399 -0.24227 -0.29140 -2.74325 D37 -2.45104 -0.00013 -0.05167 -0.24844 -0.30102 -2.75206 D38 1.79576 -0.00055 -0.05596 -0.26595 -0.32263 1.47313 D39 -0.33452 -0.00059 -0.05123 -0.25535 -0.30452 -0.63903 D40 -0.41446 0.00005 -0.05557 -0.24417 -0.29995 -0.71441 D41 -2.45085 -0.00038 -0.05986 -0.26168 -0.32156 -2.77241 D42 1.70206 -0.00041 -0.05513 -0.25108 -0.30345 1.39861 D43 -2.63922 -0.00023 -0.08207 -0.23061 -0.31607 -2.95529 D44 -0.60573 -0.00014 -0.08328 -0.22767 -0.31275 -0.91847 D45 1.53405 -0.00050 -0.07700 -0.23232 -0.31223 1.22181 D46 -0.52352 -0.00016 -0.08082 -0.23707 -0.31856 -0.84208 D47 1.50998 -0.00007 -0.08204 -0.23412 -0.31524 1.19474 D48 -2.63344 -0.00043 -0.07575 -0.23877 -0.31472 -2.94816 D49 1.50807 -0.00034 -0.07446 -0.23420 -0.30966 1.19840 D50 -2.74163 -0.00025 -0.07567 -0.23125 -0.30634 -3.04797 D51 -0.60186 -0.00061 -0.06939 -0.23590 -0.30583 -0.90768 D52 -0.58932 0.00029 0.05067 0.20024 0.24955 -0.33977 D53 1.45846 -0.00015 0.04701 0.20146 0.24589 1.70435 D54 -2.69656 -0.00069 0.04004 0.21645 0.25403 -2.44253 D55 -2.70092 0.00040 0.05775 0.19915 0.25778 -2.44314 D56 -0.65314 -0.00004 0.05408 0.20038 0.25412 -0.39902 D57 1.47502 -0.00057 0.04711 0.21536 0.26225 1.73728 D58 1.54486 0.00009 0.05356 0.17648 0.22880 1.77365 D59 -2.69055 -0.00036 0.04989 0.17771 0.22514 -2.46541 D60 -0.56238 -0.00089 0.04292 0.19269 0.23327 -0.32911 D61 -1.17672 -0.00020 0.02550 0.22112 0.24336 -0.93336 D62 0.86577 -0.00038 0.02949 0.22425 0.25193 1.11771 D63 2.99345 -0.00025 0.02988 0.22705 0.25236 -3.03738 D64 2.98101 0.00051 0.01521 0.23621 0.24951 -3.05266 D65 -1.25968 0.00033 0.01920 0.23934 0.25809 -1.00159 D66 0.86800 0.00047 0.01959 0.24214 0.25852 1.12652 D67 0.94565 0.00015 0.01701 0.23775 0.25399 1.19964 D68 2.98815 -0.00003 0.02101 0.24088 0.26257 -3.03247 D69 -1.16737 0.00010 0.02140 0.24368 0.26299 -0.90437 D70 0.48986 -0.00052 0.00838 -0.07771 -0.07141 0.41845 D71 2.52494 -0.00002 0.00276 -0.07043 -0.06852 2.45642 D72 -1.65191 -0.00052 0.00549 -0.08379 -0.07978 -1.73170 D73 -1.62137 -0.00026 0.01167 -0.06818 -0.05745 -1.67882 D74 0.41370 0.00023 0.00606 -0.06090 -0.05456 0.35914 D75 2.52004 -0.00027 0.00878 -0.07426 -0.06583 2.45421 D76 2.61805 -0.00028 0.00713 -0.07796 -0.07334 2.54470 D77 -1.63006 0.00021 0.00151 -0.07069 -0.07046 -1.70052 D78 0.47627 -0.00028 0.00424 -0.08404 -0.08172 0.39455 D79 3.05082 0.00067 -0.00032 -0.07701 -0.08034 2.97048 D80 -1.20758 0.00053 -0.00360 -0.07589 -0.08202 -1.28960 D81 0.92580 0.00092 -0.00567 -0.08250 -0.09461 0.83120 D82 0.91378 -0.00029 0.00352 -0.08810 -0.08446 0.82932 D83 2.93857 -0.00044 0.00024 -0.08698 -0.08614 2.85243 D84 -1.21124 -0.00005 -0.00183 -0.09359 -0.09873 -1.30996 D85 -1.11271 0.00009 0.00496 -0.09024 -0.08629 -1.19900 D86 0.91208 -0.00006 0.00168 -0.08912 -0.08797 0.82411 D87 3.04546 0.00033 -0.00039 -0.09573 -0.10056 2.94490 D88 1.21693 -0.00006 -0.01889 -0.01069 -0.02905 1.18788 D89 -1.87087 0.00006 -0.02488 0.01910 -0.00385 -1.87471 D90 -0.89867 0.00038 -0.02600 -0.01271 -0.04000 -0.93867 D91 2.29671 0.00050 -0.03199 0.01708 -0.01480 2.28191 D92 -2.94406 -0.00009 -0.02165 -0.01953 -0.04306 -2.98713 D93 0.25132 0.00003 -0.02763 0.01027 -0.01786 0.23346 D94 -3.02251 0.00015 -0.00223 0.04562 0.04600 -2.97651 D95 0.08042 -0.00011 -0.00035 0.02810 0.02925 0.10967 D96 0.06590 0.00005 0.00357 0.01621 0.02064 0.08655 D97 -3.11436 -0.00022 0.00545 -0.00130 0.00390 -3.11046 D98 3.02967 -0.00025 0.00397 -0.04146 -0.03949 2.99019 D99 -0.07325 -0.00009 0.00261 -0.03413 -0.03245 -0.10570 D100 -0.05888 -0.00009 -0.00200 -0.01231 -0.01543 -0.07430 D101 3.12138 0.00007 -0.00336 -0.00498 -0.00839 3.11299 D102 -0.01051 0.00008 -0.00021 -0.00373 -0.00381 -0.01431 D103 3.10017 -0.00022 -0.00225 -0.01117 -0.01443 3.08574 D104 -3.11355 0.00037 -0.00212 0.01371 0.01280 -3.10075 D105 -0.00286 0.00007 -0.00417 0.00627 0.00217 -0.00069 D106 -0.00350 -0.00003 -0.00292 -0.00430 -0.00707 -0.01057 D107 -3.10714 0.00022 0.00040 0.00049 0.00191 -3.10523 D108 3.09953 -0.00018 -0.00154 -0.01160 -0.01406 3.08547 D109 -0.00411 0.00006 0.00177 -0.00681 -0.00508 -0.00919 D110 3.03316 -0.00037 -0.01414 0.00889 -0.00743 3.02573 D111 -0.05197 -0.00018 -0.00467 -0.01298 -0.01868 -0.07066 D112 -0.07745 -0.00007 -0.01209 0.01638 0.00325 -0.07420 D113 3.12061 0.00012 -0.00262 -0.00550 -0.00800 3.11260 D114 -3.02613 0.00034 0.01578 -0.00518 0.01244 -3.01369 D115 0.05894 0.00017 0.00621 0.01697 0.02412 0.08306 D116 0.07754 0.00009 0.01244 -0.00996 0.00343 0.08098 D117 -3.12057 -0.00008 0.00287 0.01220 0.01511 -3.10546 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 1.013345 0.001800 NO RMS Displacement 0.196431 0.001200 NO Predicted change in Energy=-9.208411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:58:19 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.392047 1.568152 1.738073 2 1 0 -0.455302 0.519793 1.339968 3 1 0 -1.367488 1.789700 2.247090 4 6 0 -0.216454 2.526776 0.565183 5 1 0 -0.236368 3.580305 0.945639 6 1 0 -1.092640 2.399845 -0.122610 7 6 0 1.069554 2.278973 -0.211346 8 1 0 1.372367 1.206495 -0.080991 9 1 0 0.879761 2.447221 -1.303832 10 6 0 2.199559 3.180224 0.251265 11 1 0 2.318640 3.061335 1.365774 12 1 0 1.933984 4.253155 0.061798 13 6 0 3.521576 2.859395 -0.423286 14 1 0 3.553260 3.345414 -1.431625 15 1 0 3.623231 1.753793 -0.583344 16 6 0 4.694104 3.343086 0.406635 17 1 0 5.635955 3.269856 -0.199070 18 1 0 4.544784 4.425669 0.650708 19 6 0 4.826589 2.503885 1.659726 20 1 0 3.854964 1.976954 1.861504 21 1 0 5.605369 1.714428 1.492202 22 6 0 5.181308 3.308927 2.894757 23 1 0 6.100144 3.914650 2.675994 24 1 0 4.349415 4.022811 3.131337 25 6 0 5.445571 2.410860 4.090955 26 1 0 5.749298 1.394134 3.729420 27 1 0 6.307142 2.818408 4.680687 28 6 0 4.254573 2.298658 5.034236 29 1 0 4.463680 1.488486 5.782247 30 1 0 4.169061 3.262043 5.606471 31 6 0 2.981634 2.026089 4.337855 32 6 0 2.747542 0.798950 3.698480 33 6 0 2.020489 3.042954 4.229404 34 6 0 1.626548 0.632024 2.883013 35 1 0 3.458914 -0.002251 3.793792 36 6 0 0.895007 2.870802 3.427750 37 1 0 2.172687 3.980187 4.735475 38 6 0 0.713364 1.682190 2.707305 39 1 0 1.485050 -0.295970 2.357169 40 1 0 0.182919 3.670983 3.326973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123185 0.000000 3 H 1.122348 1.807654 0.000000 4 C 1.524948 2.164560 2.167250 0.000000 5 H 2.168166 3.093567 2.485855 1.120297 0.000000 6 H 2.155153 2.465751 2.462376 1.121103 1.807718 7 C 2.538066 2.797583 3.496064 1.522570 2.176582 8 H 2.559872 2.414758 3.642374 2.164494 3.045811 9 H 3.412250 3.533702 4.253411 2.168233 2.754948 10 C 3.394967 3.912985 4.317488 2.522431 2.564364 11 H 3.117054 3.762294 3.997663 2.711715 2.640815 12 H 3.928048 4.613068 4.663028 2.803242 2.438100 13 C 4.653518 4.939470 5.672575 3.880796 4.063965 14 H 5.363869 5.633332 6.337740 4.343748 4.479713 15 H 4.641756 4.675074 5.737588 4.081641 4.535464 16 C 5.549058 5.946299 6.522513 4.980469 4.965516 17 H 6.556304 6.858199 7.564573 5.948692 5.990902 18 H 5.806898 6.382147 6.667213 5.126645 4.864261 19 C 5.302442 5.651304 6.262719 5.160507 5.225144 20 H 4.268425 4.579706 5.240013 4.308038 4.488712 21 H 6.004236 6.179164 7.014005 5.950874 6.156795 22 C 5.952353 6.478273 6.753833 5.930810 5.764020 23 H 6.966655 7.502259 7.775918 6.803023 6.577028 24 H 5.517970 6.210108 6.200940 5.447056 5.099264 25 C 6.350118 6.779703 7.085440 6.671060 6.598867 26 H 6.458472 6.706043 7.280276 6.847297 6.953918 27 H 7.423022 7.885093 8.116686 7.718791 7.572886 28 C 5.743641 6.244590 6.295617 6.325706 6.207076 29 H 6.319792 6.698403 6.825730 7.085158 7.061086 30 H 6.215904 6.863506 6.641280 6.722197 6.421249 31 C 4.283725 4.802998 4.831361 4.971068 4.927297 32 C 3.780461 3.987320 4.474549 4.646311 4.921157 33 C 3.768567 4.565602 4.120510 4.323987 4.020605 34 C 2.502388 2.593778 3.272440 3.515548 3.989515 35 H 4.639186 4.649180 5.375643 5.507107 5.882329 36 C 2.491668 3.421902 2.771575 3.089982 2.818560 37 H 4.623872 5.514538 4.850066 5.021129 4.508472 38 C 1.474567 2.141625 2.133847 2.483259 2.758314 39 H 2.716934 2.337764 3.535409 3.751564 4.470034 40 H 2.697607 3.779618 2.666297 3.015989 2.419664 6 7 8 9 10 6 H 0.000000 7 C 2.167387 0.000000 8 H 2.738991 1.122005 0.000000 9 H 2.299542 1.121542 1.810360 0.000000 10 C 3.404020 1.517621 2.165698 2.167369 0.000000 11 H 3.780170 2.158614 2.535546 3.094238 1.127140 12 H 3.553761 2.172382 3.101280 2.497544 1.121431 13 C 4.646782 2.528680 2.732827 2.815038 1.518446 14 H 4.918537 2.965666 3.339982 2.823239 2.166082 15 H 4.782164 2.633527 2.370292 2.920030 2.181311 16 C 5.886952 3.827741 3.979540 4.275218 2.504679 17 H 6.785039 4.672688 4.738099 4.951627 3.466936 18 H 6.040077 4.174765 4.578503 4.600747 2.685287 19 C 6.182622 4.203190 4.079825 4.935924 3.056547 20 H 5.347366 3.485172 3.245023 4.369477 2.604053 21 H 6.923925 4.877951 4.544364 5.539510 3.909990 22 C 7.020923 5.255017 5.270990 6.072396 3.986909 23 H 7.865301 6.026525 6.106304 6.726423 4.651156 24 H 6.545086 4.997198 5.207062 5.847368 3.691429 25 C 7.778333 6.138136 5.953707 7.067650 5.086427 26 H 7.915915 6.181632 5.806201 7.082020 5.280940 27 H 8.831967 7.187163 7.044420 8.087566 6.051688 28 C 7.429400 6.136845 5.972058 7.182099 5.279873 29 H 8.159081 6.933118 6.634252 7.998511 6.211279 30 H 7.826317 6.664860 6.662881 7.696474 5.706475 31 C 6.052698 4.941177 4.773644 6.035219 4.317857 32 C 5.648946 4.504759 4.042475 5.588250 4.225404 33 C 5.389359 4.605236 4.729920 5.680921 3.984533 34 C 4.421871 3.549329 3.029842 4.624100 3.707798 35 H 6.467219 5.191739 4.563846 6.215925 4.925812 36 C 4.096047 3.691036 3.912678 4.750529 3.447848 37 H 6.063072 5.346221 5.615356 6.363559 4.555086 38 C 3.432943 3.000257 2.904335 4.086831 3.238058 39 H 4.478975 3.660634 2.866134 4.614587 4.126655 40 H 3.891332 3.904294 4.370664 4.840200 3.710480 11 12 13 14 15 11 H 0.000000 12 H 1.807968 0.000000 13 C 2.165311 2.167561 0.000000 14 H 3.070900 2.382511 1.119807 0.000000 15 H 2.685272 3.084894 1.121743 1.804919 0.000000 16 C 2.577239 2.926670 1.515766 2.163500 2.157007 17 H 3.673799 3.839207 2.165490 2.421264 2.548955 18 H 2.707110 2.681949 2.157228 2.546799 3.084002 19 C 2.585917 3.739048 2.483623 3.447607 2.653690 20 H 1.944716 3.479970 2.471864 3.578883 2.465924 21 H 3.554256 4.687244 3.053234 3.926835 2.870246 22 C 3.254837 4.411614 3.737137 4.622711 4.116216 23 H 4.092016 4.930060 4.167506 4.866537 4.629005 24 H 2.857568 3.912727 3.830692 4.681170 4.413008 25 C 4.198504 5.653265 4.927607 5.912117 5.059816 26 H 4.487293 6.015153 4.935048 5.938557 4.821768 27 H 5.191899 6.520517 5.814774 6.724728 6.003900 28 C 4.217479 5.824975 5.535003 6.587480 5.679144 29 H 5.155607 6.838589 6.424608 7.504465 6.426312 30 H 4.631182 6.059807 6.077773 7.065476 6.394259 31 C 3.216297 4.933768 4.863579 5.945946 4.970311 32 C 3.277783 5.081227 4.672635 5.783739 4.473541 33 C 2.879168 4.340623 4.892288 5.872659 5.233857 34 C 2.946618 4.600691 4.414060 5.448927 4.154604 35 H 4.071985 5.861883 5.096733 6.206509 4.719111 36 C 2.512922 3.784178 4.661488 5.559234 4.977930 37 H 3.495780 4.687724 5.448715 6.351539 5.945649 38 C 2.505725 3.885677 4.367204 5.287917 4.393270 39 H 3.598505 5.115155 4.672761 5.647312 4.173723 40 H 2.962984 3.750536 5.086231 5.840329 5.549949 16 17 18 19 20 16 C 0.000000 17 H 1.122196 0.000000 18 H 1.119756 1.802409 0.000000 19 C 1.513951 2.167235 2.188786 0.000000 20 H 2.164975 3.014878 2.817461 1.123578 0.000000 21 H 2.159025 2.297976 3.030476 1.121520 1.808100 22 C 2.535603 3.127298 2.586122 1.516318 2.144984 23 H 2.730132 2.982821 2.604241 2.155226 3.075532 24 H 2.829282 3.648799 2.520711 2.168057 2.458148 25 C 3.874011 4.379319 4.087319 2.510511 2.772862 26 H 3.994089 4.354792 4.485480 2.523207 2.723471 27 H 4.598337 4.946345 4.682940 3.378930 3.830016 28 C 4.764316 5.498994 4.880954 3.428795 3.213941 29 H 5.691207 6.350091 5.913232 4.261211 3.997670 30 H 5.226904 5.987999 5.104388 4.072338 3.971761 31 C 4.485702 5.401487 4.668670 3.287023 2.626297 32 C 4.593253 5.444190 5.066762 3.374279 2.447153 33 C 4.674597 5.721404 4.592497 3.842921 3.179404 34 C 4.784580 5.703748 5.281196 3.903916 2.796096 35 H 4.918314 5.602601 5.537560 3.564476 2.794252 36 C 4.876815 5.982445 4.842565 4.326416 3.466040 37 H 5.049980 6.070299 4.744536 4.322371 3.886221 38 C 4.888553 5.932925 5.141600 4.323335 3.266790 39 H 5.229277 6.039825 5.879444 4.414918 3.320897 40 H 5.383927 6.506110 5.172795 5.070059 4.301307 21 22 23 24 25 21 H 0.000000 22 C 2.165506 0.000000 23 H 2.546987 1.122058 0.000000 24 H 3.097228 1.121449 1.812206 0.000000 25 C 2.695194 1.518964 2.166094 2.172743 0.000000 26 H 2.264608 2.164650 2.754233 3.037650 1.121021 27 H 3.446404 2.167408 2.294208 2.771961 1.120796 28 C 3.835620 2.541034 3.402773 2.569576 1.523432 29 H 4.445109 3.488065 4.267680 3.669221 2.162256 30 H 4.624425 2.894864 3.569688 2.595685 2.156567 31 C 3.883151 2.926905 4.006688 2.704331 2.505992 32 C 3.724640 3.587363 4.689669 3.644300 3.167278 33 C 4.701981 3.441338 4.451575 2.754953 3.485671 34 C 4.351664 4.449975 5.552617 4.355813 4.382730 35 H 3.584909 3.839116 4.854655 4.175280 3.139780 36 C 5.222170 4.341476 5.361735 3.653480 4.621582 37 H 5.237919 3.590353 4.435163 2.704296 3.686457 38 C 5.040757 4.758565 5.831145 4.345017 4.983898 39 H 4.665501 5.191013 6.255402 5.239827 5.100850 40 H 6.049584 5.030088 5.957910 4.185898 5.465079 26 27 28 29 30 26 H 0.000000 27 H 1.801293 0.000000 28 C 2.180576 2.146666 0.000000 29 H 2.424008 2.525961 1.122331 0.000000 30 H 3.083757 2.371767 1.123777 1.806434 0.000000 31 C 2.903364 3.435739 1.476351 2.138164 2.132358 32 C 3.060349 4.208764 2.510879 2.786157 3.424612 33 C 4.107628 4.316188 2.488547 3.285860 2.561381 34 C 4.277182 5.469906 3.783114 4.145890 4.560548 35 H 2.683261 4.105497 2.732391 2.680635 3.800753 36 C 5.082882 5.555520 3.767603 4.493315 3.952128 37 H 4.526805 4.294933 2.692777 3.543015 2.293440 38 C 5.146681 6.039502 4.281916 4.853624 4.779428 39 H 4.787831 6.192791 4.644248 4.877261 5.515553 40 H 6.027485 6.329734 4.623461 5.395978 4.610061 31 32 33 34 35 31 C 0.000000 32 C 1.403377 0.000000 33 C 1.403416 2.417858 0.000000 34 C 2.428218 1.396238 2.789362 0.000000 35 H 2.153593 1.075666 3.395894 2.142286 0.000000 36 C 2.428136 2.792445 1.392478 2.417441 3.868080 37 H 2.151976 3.395009 1.075955 3.865241 4.289634 38 C 2.814607 2.429078 2.424260 1.402721 3.399388 39 H 3.399241 2.142861 3.865278 1.075967 2.458921 40 H 3.400054 3.868318 2.141370 3.393588 4.943957 36 37 38 39 40 36 C 0.000000 37 H 2.138539 0.000000 38 C 1.401725 3.394686 0.000000 39 H 3.394517 4.941124 2.152025 0.000000 40 H 1.075879 2.457370 2.149572 4.286349 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): 0.6975887 0.4880583 0.3334996 Leave Link 202 at Tue Nov 10 14:58:19 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:19 2009, MaxMem= 104857600 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= 557.892190584 ECS= 6.596667823 EG= 0.701025384 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.189883792 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 652.6297353004 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 Tue Nov 10 14:58:19 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:58:19 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:20 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.140664792310759 DIIS: error= 2.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.140664792310759 IErMin= 1 ErrMin= 2.98D-02 ErrMax= 2.98D-02 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 7.02D-01 WtEn= 2.98D-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=4.41D-03 MaxDP=7.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.111883601366571E-01 Delta-E= -0.151853152447 Rises=F Damp=F DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.111883601366571E-01 IErMin= 2 ErrMin= 1.34D-02 ErrMax= 1.34D-02 EMaxC= 1.00D-01 BMatC= 6.81D-03 BMatP= 3.95D-02 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: -0.630D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D+00 0.155D+01 RMSDP=3.02D-03 MaxDP=5.22D-02 DE=-1.52D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.464222809252988E-01 Delta-E= -0.035233920789 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.464222809252988E-01 IErMin= 3 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 6.81D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.192D+00-0.649D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.635D+00 0.145D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.07D-04 MaxDP=1.04D-02 DE=-3.52D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.475076330679940E-01 Delta-E= -0.001085352143 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.475076330679940E-01 IErMin= 4 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.743D-01 0.257D+00-0.654D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.742D-01 0.256D+00-0.653D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=8.37D-04 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.475259905222174E-01 Delta-E= -0.000018357454 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.475259905222174E-01 IErMin= 5 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.433D-01 0.121D+00-0.438D+00 0.135D+01 Coeff: 0.124D-01-0.433D-01 0.121D+00-0.438D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.56D-04 DE=-1.84D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.475268226127810E-01 Delta-E= -0.000000832091 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.475268226127810E-01 IErMin= 6 ErrMin= 7.03D-06 ErrMax= 7.03D-06 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.559D-02-0.174D-01 0.909D-01-0.455D+00 0.138D+01 Coeff: -0.157D-02 0.559D-02-0.174D-01 0.909D-01-0.455D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=3.12D-05 DE=-8.32D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.475268569331320E-01 Delta-E= -0.000000034320 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.475268569331320E-01 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 5.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-04-0.363D-03 0.161D-02-0.143D-01 0.925D-01-0.398D+00 Coeff-Com: 0.132D+01 Coeff: 0.970D-04-0.363D-03 0.161D-02-0.143D-01 0.925D-01-0.398D+00 Coeff: 0.132D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=6.10D-06 DE=-3.43D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.475268580437387E-01 Delta-E= -0.000000001111 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.475268580437387E-01 IErMin= 8 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-04-0.102D-03 0.116D-03 0.181D-02-0.164D-01 0.919D-01 Coeff-Com: -0.497D+00 0.142D+01 Coeff: 0.312D-04-0.102D-03 0.116D-03 0.181D-02-0.164D-01 0.919D-01 Coeff: -0.497D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.70D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.475268581657247E-01 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.475268581657247E-01 IErMin= 9 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.708D-04-0.180D-03 0.467D-03-0.111D-02-0.396D-02 Coeff-Com: 0.918D-01-0.598D+00 0.151D+01 Coeff: -0.205D-04 0.708D-04-0.180D-03 0.467D-03-0.111D-02-0.396D-02 Coeff: 0.918D-01-0.598D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.66D-06 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.475268581905084E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.475268581905084E-01 IErMin=10 ErrMin= 8.72D-08 ErrMax= 8.72D-08 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-05-0.252D-04 0.803D-04-0.433D-03 0.234D-02-0.877D-02 Coeff-Com: 0.192D-01 0.966D-01-0.822D+00 0.171D+01 Coeff: 0.714D-05-0.252D-04 0.803D-04-0.433D-03 0.234D-02-0.877D-02 Coeff: 0.192D-01 0.966D-01-0.822D+00 0.171D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=1.12D-06 DE=-2.48D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.475268581999444E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.475268581999444E-01 IErMin=11 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 9.31D-14 BMatP= 5.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-07 0.320D-06-0.438D-05 0.628D-04-0.401D-03 0.159D-02 Coeff-Com: -0.717D-02 0.324D-01-0.328D-02-0.457D+00 0.143D+01 Coeff: -0.761D-07 0.320D-06-0.438D-05 0.628D-04-0.401D-03 0.159D-02 Coeff: -0.717D-02 0.324D-01-0.328D-02-0.457D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=4.67D-07 DE=-9.44D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.475268582003991E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.48D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.475268582003991E-01 IErMin=12 ErrMin= 7.48D-09 ErrMax= 7.48D-09 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 9.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-06 0.123D-05-0.398D-05 0.205D-04-0.103D-03 0.361D-03 Coeff-Com: -0.120D-02-0.203D-03 0.235D-01-0.349D-01-0.245D+00 0.126D+01 Coeff: -0.341D-06 0.123D-05-0.398D-05 0.205D-04-0.103D-03 0.361D-03 Coeff: -0.120D-02-0.203D-03 0.235D-01-0.349D-01-0.245D+00 0.126D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.17D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.475268582004E-01 A.U. after 13 cycles Convg = 0.7167D-08 -V/T = 0.9997 KE=-1.437171235303D+02 PE=-1.102135150373D+03 EE= 5.931750117449D+02 Leave Link 502 at Tue Nov 10 14:58:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:58:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:58:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:58:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.09350274D-02 2.32330172D-02-3.70819066D-02 Cartesian Forces: Max 0.016931196 RMS 0.005249684 Leave Link 716 at Tue Nov 10 14:58:20 2009, MaxMem= 104857600 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 Tue Nov 10 14:58:20 2009, MaxMem= 104857600 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 203.1965108595 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 Tue Nov 10 14:58:21 2009, MaxMem= 104857600 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 5.453D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:58:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:58:21 2009, MaxMem= 104857600 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= -231.084293824128 Leave Link 401 at Tue Nov 10 14:58:22 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:58:23 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.004481 CU -0.001574 UV -0.004172 TOTAL -230.768700 ITN= 1 MaxIt= 64 E= -230.7584729344 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7716914675 DE=-1.32D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7736581522 DE=-1.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7742064164 DE=-5.48D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7743349419 DE=-1.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7743700435 DE=-3.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7743802570 DE=-1.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7743836551 DE=-3.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7743849211 DE=-1.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7743854545 DE=-5.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7743857111 DE=-2.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7743858460 DE=-1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7743859213 DE=-7.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7743859649 DE=-4.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7743859908 DE=-2.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7743860063 DE=-1.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7743860157 DE=-9.38D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7743860214 ( 1) 0.9383561 ( 3)-0.1535528 ( 31)-0.1483795 ( 17) 0.1385606 ( 13)-0.1158036 ( 36)-0.1116367 ( 64)-0.1113358 ( 60)-0.0420419 ( 29)-0.0415650 ( 101)-0.0391125 ( 67) 0.0337096 ( 69)-0.0335839 ( 42) 0.0332534 ( 11)-0.0331809 ( 14)-0.0328327 ( 40)-0.0328231 ( 78) 0.0317969 ( 105) 0.0263180 ( 142) 0.0258502 ( 135) 0.0143105 ( 171) 0.0141714 ( 57) 0.0135800 ( 53)-0.0133966 ( 160) 0.0123598 ( 50) 0.0111628 ( 91)-0.0109522 ( 51)-0.0109505 ( 84) 0.0107729 ( 145)-0.0103418 ( 116)-0.0101412 ( 163)-0.0097976 ( 98) 0.0092995 ( 133) 0.0089363 ( 131)-0.0075604 ( 110) 0.0074947 ( 55) 0.0072429 ( 46)-0.0071606 ( 146) 0.0071053 ( 122) 0.0070115 ( 126)-0.0062608 ( 93) 0.0062149 ( 82)-0.0057947 ( 121) 0.0057727 ( 175)-0.0048649 ( 128)-0.0042351 ( 119) 0.0039086 ( 158) 0.0018011 ( 162) 0.0017834 ( 21)-0.0005144 ( 80) 0.0004464 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195882D+01 2 0.597544D-06 0.189839D+01 3 -0.273377D-07 0.808713D-07 0.189521D+01 4 0.224669D-06 0.180878D-05 0.140600D-06 0.106183D+00 5 -0.643396D-08 0.105586D-06 0.667029D-06 0.844860D-07 0.102884D+00 6 0.519057D-08 0.571812D-07 0.191915D-06 0.674419D-07 0.767778D-06 6 6 0.385183D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:59:10 2009, MaxMem= 104857600 cpu: 46.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:59:10 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432906 TIMES. Leave Link 702 at Tue Nov 10 14:59:14 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875773 KCalc= 0 KAssym= 607511 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 14:59:26 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.21947741D-02 2.57861126D-02-5.40015007D-02 Cartesian Forces: Max 0.012870087 RMS 0.002549291 Leave Link 716 at Tue Nov 10 14:59:26 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:26 2009, MaxMem= 104857600 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= 85.924970110 ECS= 2.331644128 EG= 0.202972120 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.459586358 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 119.7440081932 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 Tue Nov 10 14:59:26 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:59:26 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:26 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.606189795392140E-01 DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.606189795392140E-01 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-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=4.43D-03 MaxDP=2.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.446147070856426E-01 Delta-E= -0.016004272454 Rises=F Damp=F DIIS: error= 4.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.446147070856426E-01 IErMin= 2 ErrMin= 4.78D-03 ErrMax= 4.78D-03 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 3.47D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: -0.797D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.759D+00 0.176D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.89D-03 MaxDP=1.84D-02 DE=-1.60D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.395520172890258E-01 Delta-E= -0.005062689797 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.395520172890258E-01 IErMin= 3 ErrMin= 5.04D-04 ErrMax= 5.04D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 7.66D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03 Coeff-Com: 0.266D+00-0.707D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.703D+00 0.144D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=6.11D-04 MaxDP=2.68D-03 DE=-5.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.394458939304343E-01 Delta-E= -0.000106123359 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.394458939304343E-01 IErMin= 4 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-01 0.240D+00-0.544D+00 0.139D+01 Coeff: -0.892D-01 0.240D+00-0.544D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=2.57D-04 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.394441402949610E-01 Delta-E= -0.000001753635 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.394441402949610E-01 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.386D-01 0.897D-01-0.368D+00 0.130D+01 Coeff: 0.144D-01-0.386D-01 0.897D-01-0.368D+00 0.130D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=7.34D-05 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.394440562613170E-01 Delta-E= -0.000000084034 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.394440562613170E-01 IErMin= 6 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 8.31D-10 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-03 0.233D-02-0.653D-02 0.592D-01-0.413D+00 0.136D+01 Coeff: -0.859D-03 0.233D-02-0.653D-02 0.592D-01-0.413D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=2.53D-05 DE=-8.40D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.394440495241213E-01 Delta-E= -0.000000006737 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.394440495241213E-01 IErMin= 7 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 8.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.146D-02-0.256D-02-0.106D-01 0.157D+00-0.775D+00 Coeff-Com: 0.163D+01 Coeff: -0.551D-03 0.146D-02-0.256D-02-0.106D-01 0.157D+00-0.775D+00 Coeff: 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.42D-05 DE=-6.74D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.394440479966818E-01 Delta-E= -0.000000001527 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.394440479966818E-01 IErMin= 8 ErrMin= 7.27D-07 ErrMax= 7.27D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.180D-02 0.363D-02-0.188D-03-0.740D-01 0.481D+00 Coeff-Com: -0.154D+01 0.213D+01 Coeff: 0.674D-03-0.180D-02 0.363D-02-0.188D-03-0.740D-01 0.481D+00 Coeff: -0.154D+01 0.213D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.10D-05 DE=-1.53D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.394440475500772E-01 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.394440475500772E-01 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.380D-03-0.800D-03 0.464D-03 0.120D-01-0.956D-01 Coeff-Com: 0.398D+00-0.806D+00 0.149D+01 Coeff: -0.142D-03 0.380D-03-0.800D-03 0.464D-03 0.120D-01-0.956D-01 Coeff: 0.398D+00-0.806D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.44D-06 DE=-4.47D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.394440475282920E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.394440475282920E-01 IErMin=10 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.608D-04 0.134D-03-0.157D-03-0.149D-02 0.165D-01 Coeff-Com: -0.866D-01 0.210D+00-0.579D+00 0.144D+01 Coeff: 0.227D-04-0.608D-04 0.134D-03-0.157D-03-0.149D-02 0.165D-01 Coeff: -0.866D-01 0.210D+00-0.579D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=3.20D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.394440475273825E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.394440475273825E-01 IErMin=11 ErrMin= 8.29D-09 ErrMax= 8.29D-09 EMaxC= 1.00D-01 BMatC= 6.75D-15 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-05 0.152D-04-0.350D-04 0.660D-04 0.222D-03-0.418D-02 Coeff-Com: 0.267D-01-0.707D-01 0.216D+00-0.697D+00 0.153D+01 Coeff: -0.573D-05 0.152D-04-0.350D-04 0.660D-04 0.222D-03-0.418D-02 Coeff: 0.267D-01-0.707D-01 0.216D+00-0.697D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=5.19D-08 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.394440475274109E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.69D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.394440475273825E-01 IErMin=12 ErrMin= 1.69D-09 ErrMax= 1.69D-09 EMaxC= 1.00D-01 BMatC= 2.47D-16 BMatP= 6.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.352D-05 0.854D-05-0.219D-04-0.125D-04 0.990D-03 Coeff-Com: -0.784D-02 0.224D-01-0.726D-01 0.241D+00-0.646D+00 0.146D+01 Coeff: 0.132D-05-0.352D-05 0.854D-05-0.219D-04-0.125D-04 0.990D-03 Coeff: -0.784D-02 0.224D-01-0.726D-01 0.241D+00-0.646D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=9.72D-09 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.48D-09 MaxDP=9.72D-09 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.394440475274E-01 A.U. after 13 cycles Convg = 0.2476D-08 -V/T = 1.0008 KE=-4.958694569341D+01 PE=-1.690000333440D+02 EE= 9.888241489173D+01 Leave Link 502 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.89466967D-02 2.85068946D-02-6.15162497D-02 Cartesian Forces: Max 0.027596895 RMS 0.007089032 Leave Link 716 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 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: 0.039444047527 ONIOM: gridpoint 2 method: high system: model energy: -230.774386021353 ONIOM: gridpoint 3 method: low system: real energy: -0.047526858200 ONIOM: extrapolated energy = -230.861356927081 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.41831048D-02 2.05122352D-02-2.95671576D-02 ONIOM: Dipole moment (Debye): X= 0.0360 Y= 0.0521 Z= -0.0752 Tot= 0.0983 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.41831048D-02 2.05122352D-02-2.95671576D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309409 0.000760268 -0.001212167 2 1 -0.000389678 -0.000470320 0.000306713 3 1 -0.000774745 0.000494287 0.000207554 4 6 0.002599051 -0.002251808 -0.000402897 5 1 -0.000001464 0.000692438 -0.000162379 6 1 -0.000263238 -0.000052396 -0.000192038 7 6 -0.001125488 0.002299628 0.001259612 8 1 0.000725179 -0.000134416 -0.001091410 9 1 0.000661010 0.000106957 0.000345068 10 6 -0.000580114 -0.001807433 -0.001401347 11 1 -0.002455596 0.001995746 -0.001527135 12 1 -0.000117753 -0.000453212 -0.000418735 13 6 -0.003530084 0.000858849 -0.002646683 14 1 -0.000175103 0.000095812 -0.001066342 15 1 -0.001351991 -0.000118775 -0.000115116 16 6 -0.000694305 0.000153430 -0.000457331 17 1 -0.000474757 0.000310830 0.000247386 18 1 0.000313404 0.000429985 0.002086720 19 6 0.003312938 0.000936000 0.003424962 20 1 0.001462715 -0.003506040 0.001160114 21 1 0.000166961 -0.000360191 -0.000133142 22 6 0.004203204 -0.000290246 -0.002035853 23 1 -0.000280346 0.000702895 0.000641288 24 1 0.000135602 0.000487677 -0.000494956 25 6 -0.002839762 0.000890479 -0.000847357 26 1 -0.001083632 -0.001232347 0.001297660 27 1 0.000922306 0.000491887 0.000308680 28 6 -0.001784033 -0.002024105 -0.000593410 29 1 0.000121901 -0.000926260 0.000369328 30 1 0.000049542 0.000291799 0.001009685 31 6 0.001583231 0.000997394 -0.000257678 32 6 0.000144396 0.000487539 -0.000122435 33 6 0.000599857 0.000672146 -0.000043192 34 6 0.000070894 0.000340634 0.000352928 35 1 0.000593858 0.000347979 0.000010908 36 6 -0.000611264 0.000665351 0.000585960 37 1 0.000084653 0.000165183 0.000020671 38 6 -0.001691056 -0.002156368 0.001711651 39 1 0.000046194 -0.000053669 0.000090243 40 1 0.000118103 0.000162394 -0.000215528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203204 RMS 0.001238189 Leave Link 716 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005886505 RMS 0.001070420 Search for a local minimum. Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10704D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 DE= 1.83D-03 DEPred=-9.21D-04 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.86D+00 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64730. Iteration 1 RMS(Cart)= 0.13136769 RMS(Int)= 0.00807633 Iteration 2 RMS(Cart)= 0.01277338 RMS(Int)= 0.00049950 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00049544 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12251 0.00035 0.00006 0.00000 0.00006 2.12257 R2 2.12093 0.00086 0.00113 0.00000 0.00113 2.12207 R3 2.88173 0.00096 -0.00157 0.00000 -0.00169 2.88005 R4 2.78653 0.00172 -0.00001 0.00000 0.00005 2.78657 R5 2.11705 0.00060 0.00114 0.00000 0.00114 2.11819 R6 2.11858 0.00033 0.00178 0.00000 0.00178 2.12036 R7 2.87724 -0.00265 -0.00150 0.00000 -0.00148 2.87576 R8 2.12028 0.00020 0.00043 0.00000 0.00043 2.12071 R9 2.11941 -0.00043 0.00097 0.00000 0.00097 2.12037 R10 2.86789 -0.00403 -0.00687 0.00000 -0.00704 2.86084 R11 2.12999 -0.00198 -0.00091 0.00000 -0.00091 2.12908 R12 2.11920 -0.00033 0.00033 0.00000 0.00033 2.11953 R13 2.86945 -0.00119 0.00163 0.00000 0.00166 2.87110 R14 2.11613 0.00100 0.00074 0.00000 0.00074 2.11686 R15 2.11979 0.00001 0.00179 0.00000 0.00179 2.12158 R16 2.86438 0.00589 0.00647 0.00000 0.00636 2.87075 R17 2.12064 -0.00055 -0.00019 0.00000 -0.00019 2.12045 R18 2.11603 0.00083 0.00213 0.00000 0.00213 2.11816 R19 2.86095 0.00498 0.00250 0.00000 0.00261 2.86357 R20 2.12325 0.00059 0.00179 0.00000 0.00179 2.12505 R21 2.11936 0.00039 -0.00033 0.00000 -0.00033 2.11904 R22 2.86542 -0.00038 0.00392 0.00000 0.00380 2.86922 R23 2.12038 0.00002 0.00168 0.00000 0.00168 2.12206 R24 2.11923 0.00011 0.00233 0.00000 0.00233 2.12156 R25 2.87043 0.00059 -0.00141 0.00000 -0.00129 2.86913 R26 2.11842 0.00041 0.00032 0.00000 0.00032 2.11874 R27 2.11800 0.00105 0.00225 0.00000 0.00225 2.12025 R28 2.87887 0.00090 -0.00001 0.00000 0.00001 2.87888 R29 2.12090 0.00094 0.00166 0.00000 0.00166 2.12256 R30 2.12363 0.00076 -0.00218 0.00000 -0.00218 2.12145 R31 2.78990 -0.00089 -0.00432 0.00000 -0.00425 2.78565 R32 2.65200 -0.00069 -0.00116 0.00000 -0.00132 2.65068 R33 2.65207 0.00071 -0.00084 0.00000 -0.00065 2.65142 R34 2.63851 0.00041 -0.00306 0.00000 -0.00355 2.63496 R35 2.03272 0.00013 0.00033 0.00000 0.00033 2.03304 R36 2.63140 0.00144 0.00278 0.00000 0.00333 2.63473 R37 2.03326 0.00017 0.00029 0.00000 0.00029 2.03355 R38 2.65076 0.00023 -0.00097 0.00000 -0.00131 2.64945 R39 2.03328 0.00000 0.00001 0.00000 0.00001 2.03329 R40 2.64888 0.00171 0.00203 0.00000 0.00240 2.65127 R41 2.03312 0.00006 -0.00003 0.00000 -0.00003 2.03309 A1 1.87135 0.00015 -0.00174 0.00000 -0.00151 1.86984 A2 1.89718 -0.00017 -0.00058 0.00000 -0.00107 1.89610 A3 1.92557 -0.00036 -0.00320 0.00000 -0.00384 1.92173 A4 1.90161 -0.00078 -0.00157 0.00000 -0.00207 1.89954 A5 1.91575 -0.00066 0.00173 0.00000 0.00132 1.91708 A6 1.95047 0.00176 0.00505 0.00000 0.00681 1.95728 A7 1.90489 -0.00069 -0.00186 0.00000 -0.00191 1.90299 A8 1.88672 0.00038 -0.00022 0.00000 -0.00077 1.88595 A9 1.96840 0.00088 0.00318 0.00000 0.00416 1.97257 A10 1.87646 0.00008 -0.00303 0.00000 -0.00288 1.87358 A11 1.91906 -0.00021 -0.00173 0.00000 -0.00214 1.91692 A12 1.90582 -0.00046 0.00338 0.00000 0.00322 1.90904 A13 1.90104 0.00091 0.00633 0.00000 0.00663 1.90766 A14 1.90652 0.00171 0.00215 0.00000 0.00224 1.90876 A15 1.95712 -0.00274 -0.00314 0.00000 -0.00377 1.95335 A16 1.87783 -0.00070 -0.00383 0.00000 -0.00392 1.87391 A17 1.90845 -0.00011 0.00173 0.00000 0.00218 1.91063 A18 1.91118 0.00099 -0.00328 0.00000 -0.00335 1.90783 A19 1.89382 -0.00166 0.00408 0.00000 0.00402 1.89784 A20 1.91808 0.00138 -0.00707 0.00000 -0.00766 1.91041 A21 1.96858 -0.00119 0.00062 0.00000 0.00173 1.97031 A22 1.86815 -0.00067 -0.00311 0.00000 -0.00294 1.86521 A23 1.90180 0.00176 0.00417 0.00000 0.00397 1.90577 A24 1.91057 0.00039 0.00117 0.00000 0.00074 1.91131 A25 1.91022 -0.00116 -0.00378 0.00000 -0.00389 1.90634 A26 1.92894 -0.00053 -0.00665 0.00000 -0.00620 1.92273 A27 1.94210 0.00133 0.01255 0.00000 0.01206 1.95416 A28 1.87206 0.00012 -0.00646 0.00000 -0.00652 1.86554 A29 1.90990 0.00116 -0.00265 0.00000 -0.00277 1.90713 A30 1.89921 -0.00096 0.00616 0.00000 0.00657 1.90577 A31 1.91016 -0.00110 -0.00297 0.00000 -0.00335 1.90681 A32 1.90149 -0.00034 0.00715 0.00000 0.00613 1.90763 A33 1.92196 0.00398 0.02215 0.00000 0.02433 1.94629 A34 1.86780 0.00076 -0.00377 0.00000 -0.00336 1.86444 A35 1.91466 -0.00147 -0.00777 0.00000 -0.00864 1.90603 A36 1.94676 -0.00194 -0.01577 0.00000 -0.01606 1.93070 A37 1.91020 0.00048 0.00776 0.00000 0.00873 1.91893 A38 1.90426 0.00125 0.00100 0.00000 0.00110 1.90536 A39 1.98267 -0.00068 -0.01586 0.00000 -0.01769 1.96498 A40 1.87255 -0.00116 -0.00222 0.00000 -0.00248 1.87007 A41 1.88075 -0.00005 0.00630 0.00000 0.00654 1.88729 A42 1.91022 0.00010 0.00370 0.00000 0.00457 1.91479 A43 1.89587 0.00058 0.00315 0.00000 0.00285 1.89871 A44 1.91374 0.00051 -0.00192 0.00000 -0.00289 1.91085 A45 1.94789 -0.00143 0.01027 0.00000 0.01241 1.96030 A46 1.88067 -0.00060 -0.00522 0.00000 -0.00489 1.87578 A47 1.90735 0.00209 -0.00227 0.00000 -0.00333 1.90402 A48 1.91696 -0.00108 -0.00459 0.00000 -0.00476 1.91220 A49 1.90646 0.00119 -0.00195 0.00000 -0.00181 1.90465 A50 1.91040 0.00016 -0.00243 0.00000 -0.00347 1.90693 A51 1.97702 -0.00060 0.00710 0.00000 0.00864 1.98566 A52 1.86629 0.00004 0.00051 0.00000 0.00073 1.86702 A53 1.92272 -0.00112 -0.00689 0.00000 -0.00768 1.91504 A54 1.87754 0.00036 0.00338 0.00000 0.00324 1.88078 A55 1.89672 0.00005 -0.00128 0.00000 -0.00148 1.89523 A56 1.88772 0.00009 0.00593 0.00000 0.00565 1.89337 A57 1.97752 -0.00003 -0.00241 0.00000 -0.00154 1.97599 A58 1.86883 -0.00012 -0.00120 0.00000 -0.00109 1.86774 A59 1.91957 0.00012 -0.00525 0.00000 -0.00612 1.91345 A60 1.91012 -0.00011 0.00434 0.00000 0.00469 1.91481 A61 2.11784 -0.00108 -0.00920 0.00000 -0.01082 2.10701 A62 2.08654 0.00130 0.00816 0.00000 0.00991 2.09645 A63 2.07616 -0.00020 0.00196 0.00000 0.00191 2.07807 A64 2.09966 0.00067 0.00131 0.00000 0.00163 2.10129 A65 2.09511 -0.00089 -0.00136 0.00000 -0.00151 2.09360 A66 2.08709 0.00023 0.00049 0.00000 0.00036 2.08745 A67 2.10419 -0.00015 -0.00230 0.00000 -0.00251 2.10167 A68 2.09200 0.00004 0.00085 0.00000 0.00096 2.09296 A69 2.08610 0.00011 0.00161 0.00000 0.00173 2.08784 A70 2.10172 0.00042 -0.00007 0.00000 0.00006 2.10177 A71 2.08763 -0.00031 0.00054 0.00000 0.00049 2.08811 A72 2.09309 -0.00012 -0.00025 0.00000 -0.00031 2.09278 A73 2.10072 0.00014 0.00026 0.00000 0.00023 2.10095 A74 2.09086 -0.00010 0.00032 0.00000 0.00035 2.09121 A75 2.09066 -0.00005 -0.00037 0.00000 -0.00035 2.09031 A76 2.10885 0.00043 -0.00536 0.00000 -0.00650 2.10235 A77 2.09504 0.00040 0.00461 0.00000 0.00582 2.10085 A78 2.07841 -0.00085 0.00042 0.00000 0.00038 2.07879 D1 3.06176 -0.00010 -0.05982 0.00000 -0.06009 3.00167 D2 1.02578 -0.00003 -0.05510 0.00000 -0.05522 0.97057 D3 -1.08306 -0.00026 -0.06122 0.00000 -0.06138 -1.14444 D4 1.02787 0.00024 -0.05657 0.00000 -0.05657 0.97131 D5 -1.00810 0.00031 -0.05185 0.00000 -0.05169 -1.05980 D6 -3.11695 0.00008 -0.05797 0.00000 -0.05785 3.10839 D7 -1.09211 0.00047 -0.06097 0.00000 -0.06124 -1.15335 D8 -3.12809 0.00054 -0.05625 0.00000 -0.05636 3.09873 D9 1.04625 0.00031 -0.06237 0.00000 -0.06252 0.98373 D10 0.15365 0.00083 -0.01358 0.00000 -0.01357 0.14009 D11 -3.03357 0.00037 -0.02107 0.00000 -0.02081 -3.05438 D12 2.21214 0.00039 -0.01658 0.00000 -0.01693 2.19521 D13 -0.97509 -0.00008 -0.02408 0.00000 -0.02417 -0.99926 D14 -1.95926 0.00011 -0.01401 0.00000 -0.01412 -1.97338 D15 1.13670 -0.00036 -0.02151 0.00000 -0.02136 1.11534 D16 0.45164 0.00032 -0.11140 0.00000 -0.11169 0.33994 D17 2.49818 0.00097 -0.11114 0.00000 -0.11134 2.38684 D18 -1.66308 0.00160 -0.11586 0.00000 -0.11651 -1.77959 D19 2.58204 -0.00010 -0.11286 0.00000 -0.11282 2.46922 D20 -1.65460 0.00054 -0.11260 0.00000 -0.11246 -1.76707 D21 0.46732 0.00118 -0.11732 0.00000 -0.11764 0.34968 D22 -1.64627 -0.00041 -0.11555 0.00000 -0.11566 -1.76193 D23 0.40027 0.00024 -0.11529 0.00000 -0.11531 0.28496 D24 2.52220 0.00087 -0.12002 0.00000 -0.12048 2.40171 D25 0.94079 -0.00160 -0.07968 0.00000 -0.07956 0.86123 D26 -1.09649 -0.00061 -0.07434 0.00000 -0.07406 -1.17055 D27 3.04957 -0.00129 -0.07116 0.00000 -0.07064 2.97893 D28 -1.16965 -0.00089 -0.08679 0.00000 -0.08694 -1.25659 D29 3.07625 0.00010 -0.08145 0.00000 -0.08144 2.99481 D30 0.93912 -0.00058 -0.07828 0.00000 -0.07802 0.86110 D31 3.06005 -0.00057 -0.08127 0.00000 -0.08153 2.97852 D32 1.02276 0.00042 -0.07593 0.00000 -0.07602 0.94674 D33 -1.11436 -0.00026 -0.07276 0.00000 -0.07260 -1.18697 D34 1.42692 0.00130 0.18636 0.00000 0.18607 1.61299 D35 -0.63108 0.00218 0.20035 0.00000 0.20001 -0.43108 D36 -2.74325 0.00285 0.18862 0.00000 0.18779 -2.55545 D37 -2.75206 -0.00035 0.19485 0.00000 0.19505 -2.55700 D38 1.47313 0.00053 0.20884 0.00000 0.20899 1.68212 D39 -0.63903 0.00120 0.19711 0.00000 0.19678 -0.44225 D40 -0.71441 0.00007 0.19416 0.00000 0.19419 -0.52022 D41 -2.77241 0.00095 0.20815 0.00000 0.20813 -2.56428 D42 1.39861 0.00162 0.19642 0.00000 0.19592 1.59453 D43 -2.95529 0.00043 0.20459 0.00000 0.20524 -2.75005 D44 -0.91847 0.00053 0.20244 0.00000 0.20279 -0.71568 D45 1.22181 0.00045 0.20211 0.00000 0.20272 1.42453 D46 -0.84208 0.00062 0.20620 0.00000 0.20632 -0.63576 D47 1.19474 0.00072 0.20405 0.00000 0.20387 1.39861 D48 -2.94816 0.00063 0.20372 0.00000 0.20380 -2.74436 D49 1.19840 0.00087 0.20044 0.00000 0.20065 1.39905 D50 -3.04797 0.00097 0.19829 0.00000 0.19821 -2.84976 D51 -0.90768 0.00089 0.19796 0.00000 0.19813 -0.70955 D52 -0.33977 0.00000 -0.16153 0.00000 -0.16137 -0.50114 D53 1.70435 -0.00041 -0.15916 0.00000 -0.15872 1.54564 D54 -2.44253 0.00017 -0.16443 0.00000 -0.16408 -2.60662 D55 -2.44314 -0.00022 -0.16686 0.00000 -0.16706 -2.61020 D56 -0.39902 -0.00062 -0.16449 0.00000 -0.16440 -0.56342 D57 1.73728 -0.00005 -0.16976 0.00000 -0.16977 1.56751 D58 1.77365 0.00098 -0.14810 0.00000 -0.14787 1.62579 D59 -2.46541 0.00058 -0.14573 0.00000 -0.14521 -2.61062 D60 -0.32911 0.00116 -0.15100 0.00000 -0.15058 -0.47969 D61 -0.93336 -0.00117 -0.15753 0.00000 -0.15687 -1.09023 D62 1.11771 -0.00128 -0.16308 0.00000 -0.16274 0.95497 D63 -3.03738 -0.00326 -0.16335 0.00000 -0.16247 3.08334 D64 -3.05266 -0.00131 -0.16151 0.00000 -0.16111 3.06942 D65 -1.00159 -0.00142 -0.16706 0.00000 -0.16698 -1.16857 D66 1.12652 -0.00339 -0.16734 0.00000 -0.16672 0.95980 D67 1.19964 0.00004 -0.16441 0.00000 -0.16428 1.03536 D68 -3.03247 -0.00007 -0.16996 0.00000 -0.17015 3.08056 D69 -0.90437 -0.00204 -0.17024 0.00000 -0.16988 -1.07425 D70 0.41845 -0.00018 0.04622 0.00000 0.04665 0.46510 D71 2.45642 0.00064 0.04435 0.00000 0.04453 2.50095 D72 -1.73170 0.00081 0.05164 0.00000 0.05191 -1.67978 D73 -1.67882 -0.00137 0.03719 0.00000 0.03736 -1.64146 D74 0.35914 -0.00055 0.03532 0.00000 0.03525 0.39439 D75 2.45421 -0.00038 0.04261 0.00000 0.04263 2.49684 D76 2.54470 -0.00124 0.04748 0.00000 0.04800 2.59270 D77 -1.70052 -0.00043 0.04561 0.00000 0.04588 -1.65464 D78 0.39455 -0.00026 0.05290 0.00000 0.05326 0.44781 D79 2.97048 -0.00017 0.05201 0.00000 0.05270 3.02318 D80 -1.28960 -0.00025 0.05309 0.00000 0.05365 -1.23595 D81 0.83120 -0.00034 0.06124 0.00000 0.06262 0.89382 D82 0.82932 -0.00045 0.05467 0.00000 0.05468 0.88399 D83 2.85243 -0.00052 0.05576 0.00000 0.05563 2.90806 D84 -1.30996 -0.00062 0.06390 0.00000 0.06460 -1.24537 D85 -1.19900 -0.00010 0.05586 0.00000 0.05608 -1.14292 D86 0.82411 -0.00017 0.05694 0.00000 0.05704 0.88114 D87 2.94490 -0.00027 0.06509 0.00000 0.06601 3.01091 D88 1.18788 0.00043 0.01880 0.00000 0.01878 1.20666 D89 -1.87471 0.00013 0.00249 0.00000 0.00214 -1.87258 D90 -0.93867 0.00030 0.02589 0.00000 0.02619 -0.91249 D91 2.28191 0.00000 0.00958 0.00000 0.00955 2.29147 D92 -2.98713 0.00044 0.02788 0.00000 0.02833 -2.95879 D93 0.23346 0.00015 0.01156 0.00000 0.01170 0.24516 D94 -2.97651 -0.00078 -0.02977 0.00000 -0.03041 -3.00692 D95 0.10967 -0.00053 -0.01894 0.00000 -0.01929 0.09038 D96 0.08655 -0.00042 -0.01336 0.00000 -0.01359 0.07296 D97 -3.11046 -0.00017 -0.00253 0.00000 -0.00246 -3.11292 D98 2.99019 0.00054 0.02556 0.00000 0.02601 3.01620 D99 -0.10570 0.00040 0.02100 0.00000 0.02122 -0.08448 D100 -0.07430 0.00029 0.00999 0.00000 0.01024 -0.06406 D101 3.11299 0.00015 0.00543 0.00000 0.00545 3.11844 D102 -0.01431 0.00030 0.00246 0.00000 0.00247 -0.01185 D103 3.08574 0.00014 0.00934 0.00000 0.00960 3.09534 D104 -3.10075 0.00009 -0.00828 0.00000 -0.00856 -3.10931 D105 -0.00069 -0.00008 -0.00140 0.00000 -0.00143 -0.00212 D106 -0.01057 0.00001 0.00458 0.00000 0.00458 -0.00599 D107 -3.10523 0.00011 -0.00124 0.00000 -0.00148 -3.10671 D108 3.08547 0.00015 0.00910 0.00000 0.00934 3.09481 D109 -0.00919 0.00025 0.00329 0.00000 0.00328 -0.00591 D110 3.02573 -0.00042 0.00481 0.00000 0.00532 3.03105 D111 -0.07066 0.00001 0.01209 0.00000 0.01232 -0.05833 D112 -0.07420 -0.00025 -0.00211 0.00000 -0.00185 -0.07605 D113 3.11260 0.00018 0.00518 0.00000 0.00516 3.11776 D114 -3.01369 0.00023 -0.00805 0.00000 -0.00853 -3.02222 D115 0.08306 -0.00019 -0.01561 0.00000 -0.01585 0.06721 D116 0.08098 0.00014 -0.00222 0.00000 -0.00246 0.07852 D117 -3.10546 -0.00029 -0.00978 0.00000 -0.00978 -3.11524 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.667955 0.001800 NO RMS Displacement 0.129062 0.001200 NO Predicted change in Energy=-1.240289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401654 1.551759 1.753790 2 1 0 -0.482217 0.487289 1.404461 3 1 0 -1.371578 1.808795 2.257966 4 6 0 -0.226166 2.451913 0.536550 5 1 0 -0.292097 3.522727 0.861238 6 1 0 -1.082188 2.261211 -0.163343 7 6 0 1.086872 2.214171 -0.195054 8 1 0 1.491231 1.205955 0.086729 9 1 0 0.899584 2.202679 -1.301307 10 6 0 2.114320 3.278146 0.127718 11 1 0 2.169020 3.400958 1.246328 12 1 0 1.777431 4.262332 -0.291669 13 6 0 3.497228 2.945634 -0.406455 14 1 0 3.618764 3.399399 -1.423394 15 1 0 3.607905 1.835205 -0.529462 16 6 0 4.597576 3.459109 0.506422 17 1 0 5.546059 3.569042 -0.082980 18 1 0 4.325080 4.481527 0.876262 19 6 0 4.839412 2.517901 1.669127 20 1 0 3.891840 1.966833 1.920102 21 1 0 5.599083 1.749606 1.369058 22 6 0 5.309590 3.242453 2.917835 23 1 0 6.295339 3.734616 2.700857 24 1 0 4.578012 4.053288 3.178124 25 6 0 5.472201 2.305413 4.101341 26 1 0 5.687968 1.271704 3.724574 27 1 0 6.360687 2.625264 4.707261 28 6 0 4.264352 2.272761 5.029183 29 1 0 4.423980 1.468239 5.796561 30 1 0 4.213730 3.248552 5.581946 31 6 0 2.993536 2.036235 4.320622 32 6 0 2.719875 0.790750 3.736347 33 6 0 2.072575 3.082258 4.158529 34 6 0 1.592824 0.620629 2.933195 35 1 0 3.403175 -0.028803 3.873708 36 6 0 0.940073 2.908871 3.363998 37 1 0 2.258378 4.037078 4.618752 38 6 0 0.711584 1.688238 2.711127 39 1 0 1.417426 -0.327858 2.456409 40 1 0 0.256932 3.727505 3.220328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123217 0.000000 3 H 1.122949 1.807156 0.000000 4 C 1.524056 2.163002 2.165374 0.000000 5 H 2.166418 3.089518 2.460425 1.120898 0.000000 6 H 2.154495 2.442289 2.480154 1.122048 1.807051 7 C 2.540176 2.828889 3.496515 1.521787 2.174770 8 H 2.545916 2.479395 3.643263 2.168918 3.024493 9 H 3.383864 3.488999 4.240489 2.169596 2.799862 10 C 3.457550 4.020070 4.341479 2.515488 2.527591 11 H 3.207089 3.942529 4.011762 2.672338 2.494037 12 H 4.034789 4.715275 4.736744 2.824530 2.481765 13 C 4.670207 5.015861 5.665406 3.872555 4.037210 14 H 5.447204 5.770199 6.402027 4.418438 4.530958 15 H 4.622786 4.720809 5.706637 4.027010 4.471218 16 C 5.494199 5.953360 6.436012 4.927864 4.902943 17 H 6.543581 6.931796 7.512138 5.911885 5.914200 18 H 5.629885 6.272403 6.442400 4.994855 4.715702 19 C 5.330044 5.702032 6.279010 5.191066 5.291006 20 H 4.316716 4.646214 5.276618 4.371211 4.587736 21 H 6.016312 6.211031 7.027359 5.926198 6.173154 22 C 6.068917 6.589860 6.865043 6.077834 5.973863 23 H 7.107146 7.626339 7.917485 6.989963 6.842763 24 H 5.751821 6.439576 6.425112 5.711606 5.419171 25 C 6.370334 6.784823 7.105067 6.723137 6.723633 26 H 6.406709 6.638480 7.230256 6.821537 7.001927 27 H 7.456853 7.893336 8.151907 7.798173 7.736722 28 C 5.746274 6.233494 6.297510 6.354573 6.300430 29 H 6.295849 6.657595 6.798980 7.089371 7.128794 30 H 6.231827 6.864975 6.657133 6.767816 6.531672 31 C 4.283767 4.794173 4.833271 4.985827 4.997237 32 C 3.775395 3.972804 4.467888 4.655891 4.980153 33 C 3.774521 4.565711 4.134736 4.335928 4.081399 34 C 2.497187 2.580814 3.264254 3.522248 4.033374 35 H 4.633460 4.632473 5.365227 5.519301 5.945029 36 C 2.496949 3.424435 2.788764 3.092473 2.856374 37 H 4.632557 5.517565 4.869819 5.034886 4.570382 38 C 1.474592 2.138882 2.135288 2.488244 2.791919 39 H 2.708447 2.319419 3.518979 3.756911 4.504891 40 H 2.705243 3.787178 2.694371 3.010512 2.430776 6 7 8 9 10 6 H 0.000000 7 C 2.169802 0.000000 8 H 2.792596 1.122234 0.000000 9 H 2.286003 1.122053 1.808355 0.000000 10 C 3.366978 1.513894 2.164231 2.162019 0.000000 11 H 3.722439 2.158029 2.573346 3.088330 1.126660 12 H 3.492617 2.163601 3.092982 2.456044 1.121607 13 C 4.636657 2.527755 2.700692 2.846137 1.519322 14 H 4.998215 3.053532 3.408528 2.973379 2.164255 15 H 4.723611 2.571197 2.292587 2.840033 2.178247 16 C 5.843224 3.790380 3.860340 4.303678 2.518477 17 H 6.756519 4.661822 4.696234 4.994097 3.450485 18 H 5.937097 4.095681 4.402662 4.654994 2.626005 19 C 6.203965 4.201069 3.928804 4.944197 3.221806 20 H 5.400773 3.521775 3.114982 4.403032 2.844601 21 H 6.873818 4.798157 4.337553 5.424151 4.002615 22 C 7.163192 5.345913 5.171301 6.191158 4.242143 23 H 8.049998 6.150299 6.025550 6.890451 4.930550 24 H 6.812841 5.191217 5.214618 6.084479 3.996948 25 C 7.819814 6.139905 5.759691 7.078699 5.292565 26 H 7.869564 6.117337 5.554353 7.003914 5.452902 27 H 8.902343 7.212129 6.861148 8.130505 6.279339 28 C 7.453050 6.114938 5.766813 7.169497 5.445897 29 H 8.152738 6.898706 6.424328 7.958674 6.383264 30 H 7.875909 6.649881 6.463871 7.710810 5.844399 31 C 6.063669 4.904932 4.568604 6.001535 4.460471 32 C 5.641411 4.488735 3.873199 5.539400 4.424481 33 C 5.413430 4.547402 4.520844 5.653262 4.035783 34 C 4.408599 3.547014 2.907800 4.573234 3.899366 35 H 6.454489 5.191437 4.418299 6.166706 5.160377 36 C 4.117176 3.629189 3.734193 4.718624 3.462474 37 H 6.097665 5.279028 5.398426 6.344953 4.556985 38 C 3.436349 2.977136 2.779913 4.049644 3.342077 39 H 4.451343 3.688012 2.823724 4.559847 4.348761 40 H 3.923326 3.826724 4.207274 4.814901 3.635388 11 12 13 14 15 11 H 0.000000 12 H 1.805752 0.000000 13 C 2.168674 2.169002 0.000000 14 H 3.037956 2.327222 1.120196 0.000000 15 H 2.770451 3.049283 1.122690 1.801648 0.000000 16 C 2.539435 3.038969 1.519134 2.164677 2.165541 17 H 3.633140 3.837546 2.165868 2.353711 2.638556 18 H 2.439912 2.811160 2.165564 2.637859 3.081139 19 C 2.844212 4.032801 2.508476 3.439579 2.610838 20 H 2.340682 3.825175 2.554728 3.647709 2.469475 21 H 3.808852 4.865884 3.000120 3.800166 2.752542 22 C 3.561213 4.880289 3.797850 4.661523 4.093889 23 H 4.387880 5.444739 4.255268 4.928070 4.611401 24 H 3.156044 4.463901 3.904382 4.745703 4.428000 25 C 4.501369 6.064601 4.962925 5.929142 5.014082 26 H 4.801919 6.353453 4.966567 5.942244 4.768754 27 H 5.490886 6.976785 5.869594 6.760352 5.968690 28 C 4.469143 6.201180 5.530588 6.581934 5.614349 29 H 5.433679 7.202618 6.443521 7.517014 6.388990 30 H 4.796004 6.439151 6.038716 7.032178 6.301895 31 C 3.463175 5.263805 4.840038 5.936568 4.892972 32 C 3.649222 5.400462 4.733985 5.851151 4.480692 33 C 2.931175 4.613453 4.784076 5.800788 5.088186 34 C 3.302689 4.867837 4.492847 5.550303 4.186376 35 H 4.493276 6.197358 5.213053 6.313346 4.785848 36 C 2.497396 3.987095 4.555953 5.507733 4.840363 37 H 3.433057 4.939057 5.289490 6.226140 5.759650 38 C 2.683871 4.096190 4.365796 5.336106 4.348758 39 H 3.991648 5.362031 4.820510 5.813020 4.288644 40 H 2.767560 3.864205 4.925890 5.742275 5.373150 16 17 18 19 20 16 C 0.000000 17 H 1.122096 0.000000 18 H 1.120881 1.800990 0.000000 19 C 1.515335 2.161973 2.179220 0.000000 20 H 2.173348 3.052188 2.756988 1.124526 0.000000 21 H 2.160915 2.328427 3.054394 1.121347 1.807074 22 C 2.523652 3.027783 2.583135 1.518326 2.152369 23 H 2.788162 2.887661 2.787283 2.159765 3.084063 24 H 2.737047 3.436046 2.354981 2.168597 2.531155 25 C 3.875490 4.371585 4.056167 2.522149 2.714771 26 H 4.041064 4.449199 4.502590 2.549101 2.639205 27 H 4.631513 4.949823 4.718683 3.399421 3.781137 28 C 4.687626 5.427461 4.704157 3.417714 3.146227 29 H 5.655021 6.343614 5.770531 4.279028 3.944452 30 H 5.094372 5.828311 4.865809 4.029328 3.893010 31 C 4.375573 5.315692 4.429004 3.266449 2.564033 32 C 4.591113 5.503952 4.937470 3.427665 2.460776 33 C 4.455955 5.503858 4.219598 3.764440 3.092645 34 C 4.793197 5.780876 5.157784 3.967096 2.850281 35 H 4.993069 5.761234 5.493420 3.661783 2.835125 36 C 4.673953 5.790734 4.485571 4.269694 3.418362 37 H 4.766252 5.756231 4.298259 4.203561 3.773172 38 C 4.806001 5.892080 4.922047 4.337404 3.288976 39 H 5.315724 6.219320 5.837936 4.519751 3.417009 40 H 5.126258 6.237934 4.755315 4.986832 4.243007 21 22 23 24 25 21 H 0.000000 22 C 2.170508 0.000000 23 H 2.489724 1.122945 0.000000 24 H 3.101976 1.122680 1.810676 0.000000 25 C 2.791127 1.518279 2.163685 2.169555 0.000000 26 H 2.405150 2.162833 2.735477 3.044309 1.121189 27 H 3.534179 2.165127 2.293598 2.748717 1.121986 28 C 3.930867 2.547669 3.418045 2.587485 1.523435 29 H 4.589424 3.495597 4.268704 3.682718 2.161804 30 H 4.681290 2.880701 3.587483 2.560989 2.159966 31 C 3.947501 2.964267 4.050931 2.807911 2.502862 32 C 3.848805 3.658884 4.745791 3.795845 3.162708 33 C 4.689708 3.470339 4.514656 2.860298 3.487723 34 C 4.446485 4.548467 5.644870 4.555709 4.387782 35 H 3.775980 3.905025 4.889122 4.304363 3.127499 36 C 5.199043 4.404886 5.458982 3.818224 4.631200 37 H 5.191662 3.582520 4.479605 2.730636 3.687144 38 C 5.068783 4.857980 5.946940 4.556403 4.997706 39 H 4.794209 5.301789 6.352754 5.450193 5.106967 40 H 5.989813 5.084892 6.060715 4.333549 5.477002 26 27 28 29 30 26 H 0.000000 27 H 1.802873 0.000000 28 C 2.175041 2.150002 0.000000 29 H 2.435041 2.505217 1.123211 0.000000 30 H 3.087255 2.400622 1.122621 1.805486 0.000000 31 C 2.863520 3.440079 1.474102 2.132412 2.132961 32 C 3.006831 4.190898 2.500639 2.758160 3.417402 33 C 4.066631 4.347166 2.493434 3.288968 2.576493 34 C 4.221420 5.467942 3.776212 4.114942 4.559717 35 H 2.633218 4.060265 2.715501 2.642071 3.783667 36 C 5.035160 5.591765 3.772043 4.486690 3.968817 37 H 4.495436 4.339354 2.702814 3.560336 2.317956 38 C 5.095584 6.064234 4.282197 4.832203 4.789698 39 H 4.733325 6.182482 4.635447 4.839622 5.511715 40 H 5.981754 6.378223 4.631161 5.394955 4.632806 31 32 33 34 35 31 C 0.000000 32 C 1.402677 0.000000 33 C 1.403070 2.418315 0.000000 34 C 2.427116 1.394360 2.791276 0.000000 35 H 2.152189 1.075841 3.395632 2.140957 0.000000 36 C 2.427619 2.791554 1.394239 2.418207 3.867376 37 H 2.152373 3.395624 1.076108 3.867323 4.289177 38 C 2.814051 2.426890 2.427047 1.402030 3.397718 39 H 3.398286 2.141470 3.867211 1.075972 2.457919 40 H 3.400006 3.867415 2.143158 3.394073 4.943238 36 37 38 39 40 36 C 0.000000 37 H 2.141304 0.000000 38 C 1.402994 3.398330 0.000000 39 H 3.395290 4.943236 2.151218 0.000000 40 H 1.075865 2.461140 2.150489 4.286757 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): 0.7030883 0.4793521 0.3308998 Leave Link 202 at Tue Nov 10 14:59:27 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:28 2009, MaxMem= 104857600 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= 556.354665848 ECS= 6.588484647 EG= 0.702025592 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.645176087 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 651.0850275952 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 Tue Nov 10 14:59:28 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:59:28 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:28 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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= 0.313111403509083E-01 DIIS: error= 1.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.313111403509083E-01 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 1.72D-02 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-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=2.89D-03 MaxDP=4.92D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.340414929183908E-01 Delta-E= -0.065352633269 Rises=F Damp=F DIIS: error= 8.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.340414929183908E-01 IErMin= 2 ErrMin= 8.84D-03 ErrMax= 8.84D-03 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.84D-02 Coeff-Com: -0.626D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=3.52D-02 DE=-6.54D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.491967356522309E-01 Delta-E= -0.015155242734 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.491967356522309E-01 IErMin= 3 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 6.38D-05 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.191D+00-0.614D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.607D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.56D-04 MaxDP=5.86D-03 DE=-1.52D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.495714239004883E-01 Delta-E= -0.000374688248 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.495714239004883E-01 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 6.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.708D-01 0.233D+00-0.604D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.707D-01 0.232D+00-0.603D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=4.80D-04 DE=-3.75D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.495794752728216E-01 Delta-E= -0.000008051372 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.495794752728216E-01 IErMin= 5 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 7.54D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01-0.563D-01 0.153D+00-0.537D+00 0.142D+01 Coeff: 0.170D-01-0.563D-01 0.153D+00-0.537D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.29D-04 DE=-8.05D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.495799577513480E-01 Delta-E= -0.000000482479 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.495799577513480E-01 IErMin= 6 ErrMin= 5.46D-06 ErrMax= 5.46D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 7.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.107D-01-0.294D-01 0.121D+00-0.464D+00 0.136D+01 Coeff: -0.324D-02 0.107D-01-0.294D-01 0.121D+00-0.464D+00 0.136D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.97D-05 DE=-4.82D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.495799761858962E-01 Delta-E= -0.000000018435 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.495799761858962E-01 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.127D-02 0.365D-02-0.180D-01 0.889D-01-0.409D+00 Coeff-Com: 0.134D+01 Coeff: 0.387D-03-0.127D-02 0.365D-02-0.180D-01 0.889D-01-0.409D+00 Coeff: 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=9.48D-06 DE=-1.84D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.495799775001160E-01 Delta-E= -0.000000001314 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.495799775001160E-01 IErMin= 8 ErrMin= 6.51D-07 ErrMax= 6.51D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.521D-04 0.597D-04 0.130D-02-0.146D-01 0.118D+00 Coeff-Com: -0.725D+00 0.162D+01 Coeff: 0.158D-04-0.521D-04 0.597D-04 0.130D-02-0.146D-01 0.118D+00 Coeff: -0.725D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=6.38D-06 DE=-1.31D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.495799778632318E-01 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.495799778632318E-01 IErMin= 9 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.176D-03-0.471D-03 0.175D-02-0.608D-02 0.134D-01 Coeff-Com: 0.735D-01-0.703D+00 0.162D+01 Coeff: -0.532D-04 0.176D-03-0.471D-03 0.175D-02-0.608D-02 0.134D-01 Coeff: 0.735D-01-0.703D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.00D-06 DE=-3.63D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.495799779580466E-01 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.495799779580466E-01 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 6.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.487D-04 0.135D-03-0.507D-03 0.213D-02-0.906D-02 Coeff-Com: 0.369D-01-0.507D-02-0.458D+00 0.143D+01 Coeff: 0.147D-04-0.487D-04 0.135D-03-0.507D-03 0.213D-02-0.906D-02 Coeff: 0.369D-01-0.507D-02-0.458D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=1.68D-06 DE=-9.48D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.495799779708932E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.495799779708932E-01 IErMin=11 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-06 0.209D-05-0.267D-05-0.179D-04 0.151D-03-0.875D-03 Coeff-Com: 0.512D-03 0.281D-01-0.535D-01-0.242D+00 0.127D+01 Coeff: -0.778D-06 0.209D-05-0.267D-05-0.179D-04 0.151D-03-0.875D-03 Coeff: 0.512D-03 0.281D-01-0.535D-01-0.242D+00 0.127D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=4.47D-07 DE=-1.28D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.495799779703248E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.05D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.495799779708932E-01 IErMin=12 ErrMin= 9.05D-09 ErrMax= 9.05D-09 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-06-0.253D-05 0.609D-05-0.171D-04 0.376D-04-0.431D-04 Coeff-Com: 0.148D-03-0.432D-02 0.191D-01-0.424D-02-0.298D+00 0.129D+01 Coeff: 0.805D-06-0.253D-05 0.609D-05-0.171D-04 0.376D-04-0.431D-04 Coeff: 0.148D-03-0.432D-02 0.191D-01-0.424D-02-0.298D+00 0.129D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=9.39D-08 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.94D-09 MaxDP=9.39D-08 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.495799779703E-01 A.U. after 13 cycles Convg = 0.6940D-08 -V/T = 0.9997 KE=-1.436696235137D+02 PE=-1.099111630190D+03 EE= 5.916466461305D+02 Leave Link 502 at Tue Nov 10 14:59:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.15995562D-02 1.40726144D-02-3.33539414D-02 Cartesian Forces: Max 0.016645822 RMS 0.005210525 Leave Link 716 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 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 Tue Nov 10 14:59:29 2009, MaxMem= 104857600 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 203.2049689650 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 Tue Nov 10 14:59:29 2009, MaxMem= 104857600 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 5.405D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:59:29 2009, MaxMem= 104857600 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= -231.084801567021 Leave Link 401 at Tue Nov 10 14:59:31 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 14:59:32 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001914 CU -0.000682 UV -0.001779 TOTAL -230.772442 ITN= 1 MaxIt= 64 E= -230.7680669620 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7737097372 DE=-5.64D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7745526213 DE=-8.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748012988 DE=-2.49D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748529573 DE=-5.17D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748657802 DE=-1.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748704210 DE=-4.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7748718076 DE=-1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7748722945 DE=-4.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7748725019 DE=-2.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7748726017 DE=-9.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7748726541 DE=-5.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7748726833 DE=-2.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7748727003 DE=-1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7748727104 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7748727165 DE=-6.06D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748727201 ( 1) 0.9384578 ( 3)-0.1532842 ( 31)-0.1483152 ( 17) 0.1385190 ( 13)-0.1157359 ( 36)-0.1115404 ( 64)-0.1112344 ( 60)-0.0420265 ( 29)-0.0415831 ( 101)-0.0390637 ( 67) 0.0336687 ( 69)-0.0335340 ( 11)-0.0332421 ( 42) 0.0331893 ( 14)-0.0329024 ( 40)-0.0328107 ( 78) 0.0318109 ( 105) 0.0262661 ( 142) 0.0258172 ( 135) 0.0142816 ( 171) 0.0141449 ( 57) 0.0135218 ( 53)-0.0133429 ( 160) 0.0123373 ( 50) 0.0111119 ( 91)-0.0109095 ( 51)-0.0109057 ( 84) 0.0107345 ( 145)-0.0103199 ( 116)-0.0101339 ( 163)-0.0097812 ( 98) 0.0092838 ( 133) 0.0089396 ( 131)-0.0075303 ( 110) 0.0074734 ( 55) 0.0072441 ( 46)-0.0071684 ( 146) 0.0071021 ( 122) 0.0069820 ( 126)-0.0062312 ( 93) 0.0061884 ( 82)-0.0057704 ( 121) 0.0057464 ( 175)-0.0048535 ( 128)-0.0042244 ( 119) 0.0039006 ( 158) 0.0018022 ( 162) 0.0017848 ( 70) 0.0009858 ( 71)-0.0009696 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195889D+01 2 0.406126D-06 0.189850D+01 3 0.222109D-07 0.372735D-07 0.189544D+01 4 -0.122522D-06 0.119005D-05 -0.581478D-07 0.105955D+00 5 -0.132966D-07 -0.401649D-07 0.360946D-06 0.387594D-07 0.102783D+00 6 -0.160952D-08 0.239853D-07 -0.145702D-06 -0.460864D-07 0.525985D-06 6 6 0.384402D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:00:17 2009, MaxMem= 104857600 cpu: 44.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:00:17 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432943 TIMES. Leave Link 702 at Tue Nov 10 15:00:21 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876280 KCalc= 0 KAssym= 608054 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:00:32 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.03704639D-02 1.79791939D-02-4.80047778D-02 Cartesian Forces: Max 0.013135452 RMS 0.002548789 Leave Link 716 at Tue Nov 10 15:00:33 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:33 2009, MaxMem= 104857600 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= 85.926640664 ECS= 2.332655409 EG= 0.202943074 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.462239147 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 119.7466609820 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 Tue Nov 10 15:00:33 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:00:33 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.481699890377456E-01 DIIS: error= 6.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.481699890377456E-01 IErMin= 1 ErrMin= 6.76D-03 ErrMax= 6.76D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.76D-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=2.90D-03 MaxDP=1.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.413085109484825E-01 Delta-E= -0.006861478089 Rises=F Damp=F DIIS: error= 3.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.413085109484825E-01 IErMin= 2 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: -0.795D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.770D+00 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.56D-03 MaxDP=1.18D-02 DE=-6.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.391399534797614E-01 Delta-E= -0.002168557469 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.391399534797614E-01 IErMin= 3 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.263D+00-0.694D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.692D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=1.73D-03 DE=-2.17D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.390973739375653E-01 Delta-E= -0.000042579542 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.390973739375653E-01 IErMin= 4 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-01 0.249D+00-0.564D+00 0.141D+01 Coeff: -0.936D-01 0.249D+00-0.564D+00 0.141D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=1.69D-04 DE=-4.26D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.390966206038001E-01 Delta-E= -0.000000753334 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.390966206038001E-01 IErMin= 5 ErrMin= 7.37D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01-0.765D-01 0.173D+00-0.537D+00 0.141D+01 Coeff: 0.288D-01-0.765D-01 0.173D+00-0.537D+00 0.141D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=5.32D-05 DE=-7.53D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.390965849136222E-01 Delta-E= -0.000000035690 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.390965849136222E-01 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.180D-01-0.408D-01 0.136D+00-0.470D+00 0.136D+01 Coeff: -0.678D-02 0.180D-01-0.408D-01 0.136D+00-0.470D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.27D-05 DE=-3.57D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.390965832304602E-01 Delta-E= -0.000000001683 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.390965832304602E-01 IErMin= 7 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.398D-02 0.917D-02-0.329D-01 0.135D+00-0.595D+00 Coeff-Com: 0.149D+01 Coeff: 0.150D-02-0.398D-02 0.917D-02-0.329D-01 0.135D+00-0.595D+00 Coeff: 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=6.33D-06 DE=-1.68D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.390965829400045E-01 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.390965829400045E-01 IErMin= 8 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.928D-03-0.223D-02 0.102D-01-0.547D-01 0.339D+00 Coeff-Com: -0.136D+01 0.207D+01 Coeff: -0.350D-03 0.928D-03-0.223D-02 0.102D-01-0.547D-01 0.339D+00 Coeff: -0.136D+01 0.207D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=4.63D-06 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.390965828439533E-01 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.390965828439533E-01 IErMin= 9 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 5.90D-13 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-05 0.348D-05 0.324D-04-0.105D-02 0.860D-02-0.789D-01 Coeff-Com: 0.453D+00-0.103D+01 0.164D+01 Coeff: -0.102D-05 0.348D-05 0.324D-04-0.105D-02 0.860D-02-0.789D-01 Coeff: 0.453D+00-0.103D+01 0.164D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=1.49D-06 DE=-9.61D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.390965828355263E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.390965828355263E-01 IErMin=10 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 4.24D-14 BMatP= 5.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.487D-04 0.105D-03-0.160D-03-0.198D-03 0.111D-01 Coeff-Com: -0.978D-01 0.281D+00-0.691D+00 0.150D+01 Coeff: 0.180D-04-0.487D-04 0.105D-03-0.160D-03-0.198D-03 0.111D-01 Coeff: -0.978D-01 0.281D+00-0.691D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=3.18D-07 DE=-8.43D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.390965828349863E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.41D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.390965828349863E-01 IErMin=11 ErrMin= 5.41D-09 ErrMax= 5.41D-09 EMaxC= 1.00D-01 BMatC= 3.14D-15 BMatP= 4.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.137D-04-0.296D-04 0.374D-04 0.121D-03-0.396D-02 Coeff-Com: 0.340D-01-0.980D-01 0.256D+00-0.723D+00 0.153D+01 Coeff: -0.502D-05 0.137D-04-0.296D-04 0.374D-04 0.121D-03-0.396D-02 Coeff: 0.340D-01-0.980D-01 0.256D+00-0.723D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=6.84D-08 DE=-5.40D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.390965828349152E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.390965828349152E-01 IErMin=12 ErrMin= 1.52D-09 ErrMax= 1.52D-09 EMaxC= 1.00D-01 BMatC= 2.24D-16 BMatP= 3.14D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-05-0.800D-05 0.176D-04-0.350D-04 0.267D-04 0.111D-02 Coeff-Com: -0.112D-01 0.338D-01-0.921D-01 0.277D+00-0.778D+00 0.157D+01 Coeff: 0.296D-05-0.800D-05 0.176D-04-0.350D-04 0.267D-04 0.111D-02 Coeff: -0.112D-01 0.338D-01-0.921D-01 0.277D+00-0.778D+00 0.157D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=2.51D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.12D-09 MaxDP=2.51D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.390965828349E-01 A.U. after 13 cycles Convg = 0.3116D-08 -V/T = 1.0008 KE=-4.958752750374D+01 PE=-1.690032436419D+02 EE= 9.888320674644D+01 Leave Link 502 at Tue Nov 10 15:00:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:00:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:00:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.50439846D-02 2.07449063D-02-5.51704940D-02 Cartesian Forces: Max 0.028009841 RMS 0.007113296 Leave Link 716 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 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: 0.039096582835 ONIOM: gridpoint 2 method: high system: model energy: -230.774872720125 ONIOM: gridpoint 3 method: low system: real energy: -0.049579977970 ONIOM: extrapolated energy = -230.863549280930 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69260355D-02 1.13069020D-02-2.61882252D-02 ONIOM: Dipole moment (Debye): X= 0.0430 Y= 0.0287 Z= -0.0666 Tot= 0.0843 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69260355D-02 1.13069020D-02-2.61882252D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001606374 0.000837508 -0.000802506 2 1 -0.000434110 -0.000556006 0.000133307 3 1 -0.000442078 0.000441729 0.000219558 4 6 0.001394706 -0.001502401 -0.000230951 5 1 -0.000270519 0.000555678 -0.000114520 6 1 0.000190189 0.000014839 0.000152483 7 6 -0.002634452 0.000123640 -0.000317018 8 1 0.000209757 -0.000325227 -0.000391873 9 1 0.000432281 -0.000088299 0.000402509 10 6 0.002851082 0.000657671 0.001513060 11 1 -0.000489614 -0.000393076 -0.000840133 12 1 0.000202446 -0.000024892 0.000024114 13 6 -0.001559214 -0.000323274 0.000382584 14 1 0.000131340 0.000367250 -0.000753578 15 1 -0.000045707 0.000448776 0.000151082 16 6 -0.000826197 -0.000493940 -0.001252945 17 1 -0.000157905 0.000054724 -0.000007197 18 1 -0.000221275 0.000187562 0.000696293 19 6 0.000308879 0.001266945 0.003110180 20 1 -0.000066965 -0.000114510 -0.001031920 21 1 0.000065397 -0.000243536 0.000418235 22 6 0.001969547 0.000221454 -0.001363855 23 1 -0.000755475 0.000226663 0.000143226 24 1 0.000272669 -0.000207159 -0.000259600 25 6 -0.001574999 -0.000166414 -0.001565065 26 1 -0.000821604 -0.001042063 0.000705269 27 1 0.000106993 0.000292477 0.000240531 28 6 -0.000214842 -0.000658411 -0.000635488 29 1 0.000422021 -0.000630969 0.000353498 30 1 0.000129405 0.000960459 0.000879586 31 6 0.000385873 0.000397497 -0.000381614 32 6 0.000280220 -0.000471065 0.000272588 33 6 -0.000049168 0.000140515 -0.000547219 34 6 -0.000279898 -0.000167138 0.000006381 35 1 0.000548406 0.000388688 -0.000054229 36 6 -0.000124908 -0.000295757 0.000396671 37 1 0.000011303 -0.000009077 -0.000080449 38 6 -0.000768024 0.000049235 0.000579498 39 1 0.000121528 -0.000049071 -0.000014975 40 1 0.000096542 0.000128973 -0.000135516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110180 RMS 0.000758105 Leave Link 716 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001944454 RMS 0.000412778 Search for a local minimum. Step number 28 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41278D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00164 0.00220 0.00319 0.00399 Eigenvalues --- 0.00631 0.01029 0.01135 0.01602 0.01698 Eigenvalues --- 0.01854 0.01883 0.01938 0.02019 0.02292 Eigenvalues --- 0.02344 0.02437 0.02682 0.03117 0.03546 Eigenvalues --- 0.03583 0.03600 0.03973 0.04236 0.04582 Eigenvalues --- 0.04625 0.04678 0.04736 0.04791 0.04824 Eigenvalues --- 0.04964 0.05011 0.05204 0.05556 0.05945 Eigenvalues --- 0.06320 0.06988 0.07240 0.07979 0.08114 Eigenvalues --- 0.08199 0.08328 0.08439 0.08501 0.08664 Eigenvalues --- 0.08885 0.09183 0.09449 0.09870 0.10334 Eigenvalues --- 0.11658 0.12088 0.12219 0.12361 0.12579 Eigenvalues --- 0.12717 0.13482 0.13999 0.15929 0.15997 Eigenvalues --- 0.16007 0.16095 0.16419 0.18777 0.20524 Eigenvalues --- 0.21005 0.22005 0.22281 0.22518 0.22996 Eigenvalues --- 0.23780 0.24208 0.25333 0.26954 0.27330 Eigenvalues --- 0.28576 0.28677 0.30016 0.30417 0.31742 Eigenvalues --- 0.32985 0.34642 0.36214 0.36772 0.36961 Eigenvalues --- 0.37044 0.37073 0.37164 0.37207 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37237 0.37244 0.37254 0.37285 0.37323 Eigenvalues --- 0.37349 0.37396 0.37490 0.37868 0.38994 Eigenvalues --- 0.40529 0.41359 0.44202 0.44768 0.46565 Eigenvalues --- 0.47344 0.50107 0.52381 0.609691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.21473789D-04 EMin= 1.12404511D-03 Quartic linear search produced a step of -0.01956. Iteration 1 RMS(Cart)= 0.03618194 RMS(Int)= 0.00056224 Iteration 2 RMS(Cart)= 0.00089029 RMS(Int)= 0.00007116 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00007115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12257 0.00052 0.00000 0.00270 0.00270 2.12527 R2 2.12207 0.00058 0.00001 0.00216 0.00217 2.12423 R3 2.88005 -0.00043 -0.00001 -0.00163 -0.00164 2.87841 R4 2.78657 -0.00025 0.00000 -0.00332 -0.00331 2.78327 R5 2.11819 0.00051 0.00001 0.00226 0.00227 2.12046 R6 2.12036 -0.00024 0.00002 -0.00001 0.00001 2.12038 R7 2.87576 -0.00150 -0.00002 -0.00626 -0.00624 2.86953 R8 2.12071 0.00027 0.00000 0.00033 0.00033 2.12104 R9 2.12037 -0.00047 0.00001 0.00029 0.00030 2.12068 R10 2.86084 0.00099 -0.00007 0.00254 0.00245 2.86329 R11 2.12908 -0.00090 -0.00001 -0.00140 -0.00141 2.12767 R12 2.11953 -0.00009 0.00000 0.00091 0.00091 2.12044 R13 2.87110 -0.00194 0.00002 -0.00847 -0.00841 2.86269 R14 2.11686 0.00085 0.00001 0.00392 0.00393 2.12079 R15 2.12158 -0.00046 0.00002 -0.00156 -0.00154 2.12003 R16 2.87075 -0.00033 0.00007 -0.00156 -0.00151 2.86923 R17 2.12045 -0.00012 0.00000 0.00179 0.00179 2.12224 R18 2.11816 0.00045 0.00002 0.00254 0.00257 2.12072 R19 2.86357 0.00051 0.00002 0.00155 0.00158 2.86515 R20 2.12505 -0.00012 0.00002 0.00082 0.00084 2.12589 R21 2.11904 0.00010 0.00000 0.00234 0.00234 2.12138 R22 2.86922 -0.00168 0.00004 -0.00389 -0.00389 2.86533 R23 2.12206 -0.00059 0.00002 -0.00142 -0.00140 2.12066 R24 2.12156 -0.00039 0.00002 -0.00111 -0.00108 2.12048 R25 2.86913 0.00021 -0.00002 0.00206 0.00205 2.87118 R26 2.11874 0.00057 0.00000 0.00405 0.00405 2.12279 R27 2.12025 0.00030 0.00002 0.00151 0.00153 2.12178 R28 2.87888 -0.00070 0.00000 -0.00308 -0.00312 2.87575 R29 2.12256 0.00075 0.00002 0.00354 0.00356 2.12612 R30 2.12145 0.00126 -0.00002 0.00700 0.00698 2.12843 R31 2.78565 -0.00060 -0.00005 0.00100 0.00096 2.78661 R32 2.65068 -0.00019 -0.00001 0.00034 0.00036 2.65104 R33 2.65142 -0.00003 -0.00001 0.00044 0.00039 2.65181 R34 2.63496 0.00029 -0.00002 0.00088 0.00089 2.63584 R35 2.03304 0.00005 0.00000 0.00000 0.00000 2.03305 R36 2.63473 -0.00026 0.00002 -0.00059 -0.00059 2.63414 R37 2.03355 -0.00004 0.00000 -0.00015 -0.00015 2.03340 R38 2.64945 0.00038 0.00000 0.00090 0.00089 2.65035 R39 2.03329 0.00003 0.00000 0.00023 0.00023 2.03352 R40 2.65127 -0.00007 0.00001 0.00031 0.00035 2.65162 R41 2.03309 0.00006 0.00000 0.00016 0.00016 2.03325 A1 1.86984 -0.00004 -0.00002 -0.00389 -0.00395 1.86589 A2 1.89610 0.00021 0.00000 0.00384 0.00384 1.89995 A3 1.92173 0.00002 -0.00002 0.00222 0.00226 1.92400 A4 1.89954 -0.00023 -0.00001 -0.00755 -0.00743 1.89211 A5 1.91708 -0.00009 0.00003 -0.00404 -0.00395 1.91312 A6 1.95728 0.00013 0.00002 0.00883 0.00854 1.96582 A7 1.90299 -0.00029 -0.00002 -0.00257 -0.00262 1.90037 A8 1.88595 -0.00001 0.00001 -0.00343 -0.00333 1.88262 A9 1.97257 0.00064 0.00001 0.01551 0.01536 1.98793 A10 1.87358 0.00001 -0.00004 -0.00426 -0.00435 1.86923 A11 1.91692 -0.00016 -0.00001 -0.00336 -0.00331 1.91361 A12 1.90904 -0.00022 0.00004 -0.00283 -0.00280 1.90624 A13 1.90766 0.00030 0.00006 0.00743 0.00748 1.91515 A14 1.90876 0.00030 0.00002 0.00208 0.00209 1.91085 A15 1.95335 -0.00040 -0.00002 -0.00114 -0.00114 1.95221 A16 1.87391 -0.00025 -0.00004 -0.00475 -0.00480 1.86911 A17 1.91063 -0.00011 0.00001 -0.00147 -0.00154 1.90909 A18 1.90783 0.00016 -0.00003 -0.00231 -0.00228 1.90554 A19 1.89784 -0.00017 0.00004 0.00098 0.00094 1.89878 A20 1.91041 0.00041 -0.00006 -0.00077 -0.00079 1.90963 A21 1.97031 -0.00078 -0.00001 0.00003 0.00006 1.97037 A22 1.86521 -0.00008 -0.00004 -0.00128 -0.00131 1.86390 A23 1.90577 0.00061 0.00005 0.00163 0.00166 1.90743 A24 1.91131 0.00004 0.00002 -0.00063 -0.00063 1.91068 A25 1.90634 0.00030 -0.00004 0.00184 0.00182 1.90816 A26 1.92273 -0.00012 -0.00008 -0.00063 -0.00064 1.92210 A27 1.95416 -0.00027 0.00014 -0.00263 -0.00267 1.95149 A28 1.86554 -0.00001 -0.00007 0.00276 0.00267 1.86820 A29 1.90713 -0.00001 -0.00003 -0.00307 -0.00298 1.90415 A30 1.90577 0.00013 0.00006 0.00195 0.00200 1.90778 A31 1.90681 -0.00042 -0.00002 -0.00439 -0.00428 1.90253 A32 1.90763 0.00033 0.00010 0.00005 0.00020 1.90783 A33 1.94629 0.00042 0.00019 0.00541 0.00530 1.95159 A34 1.86444 0.00016 -0.00005 0.00261 0.00251 1.86696 A35 1.90603 0.00029 -0.00007 0.00106 0.00107 1.90710 A36 1.93070 -0.00079 -0.00016 -0.00489 -0.00495 1.92576 A37 1.91893 -0.00103 0.00006 -0.00815 -0.00818 1.91075 A38 1.90536 0.00074 0.00001 0.00368 0.00364 1.90900 A39 1.96498 0.00001 -0.00013 -0.00177 -0.00175 1.96324 A40 1.87007 -0.00013 -0.00002 -0.00650 -0.00647 1.86359 A41 1.88729 0.00111 0.00006 0.02002 0.02001 1.90730 A42 1.91479 -0.00072 0.00002 -0.00754 -0.00750 1.90729 A43 1.89871 0.00002 0.00004 0.00463 0.00476 1.90348 A44 1.91085 0.00023 0.00000 -0.00543 -0.00545 1.90540 A45 1.96030 -0.00052 0.00007 0.00001 -0.00010 1.96021 A46 1.87578 -0.00025 -0.00006 -0.00317 -0.00325 1.87253 A47 1.90402 0.00059 0.00000 0.00502 0.00507 1.90910 A48 1.91220 -0.00005 -0.00005 -0.00113 -0.00116 1.91104 A49 1.90465 0.00079 -0.00002 0.00697 0.00707 1.91171 A50 1.90693 -0.00053 -0.00001 -0.00270 -0.00261 1.90432 A51 1.98566 0.00084 0.00005 0.00705 0.00680 1.99246 A52 1.86702 0.00031 0.00000 -0.00118 -0.00124 1.86578 A53 1.91504 -0.00113 -0.00006 -0.00758 -0.00764 1.90740 A54 1.88078 -0.00032 0.00004 -0.00319 -0.00301 1.87777 A55 1.89523 -0.00001 -0.00001 -0.00418 -0.00405 1.89118 A56 1.89337 0.00020 0.00007 0.00095 0.00108 1.89445 A57 1.97599 -0.00086 -0.00004 0.00193 0.00148 1.97747 A58 1.86774 -0.00013 -0.00001 -0.00322 -0.00329 1.86445 A59 1.91345 0.00025 -0.00004 -0.00198 -0.00191 1.91154 A60 1.91481 0.00059 0.00004 0.00614 0.00629 1.92110 A61 2.10701 -0.00115 -0.00007 -0.00264 -0.00272 2.10430 A62 2.09645 0.00083 0.00005 0.00273 0.00279 2.09924 A63 2.07807 0.00031 0.00002 -0.00003 -0.00001 2.07806 A64 2.10129 -0.00013 0.00001 0.00042 0.00043 2.10172 A65 2.09360 -0.00046 -0.00001 -0.00281 -0.00284 2.09077 A66 2.08745 0.00059 0.00001 0.00206 0.00205 2.08950 A67 2.10167 -0.00011 -0.00002 0.00001 -0.00003 2.10164 A68 2.09296 0.00007 0.00001 0.00033 0.00035 2.09331 A69 2.08784 0.00004 0.00001 -0.00024 -0.00021 2.08762 A70 2.10177 -0.00023 0.00000 -0.00078 -0.00081 2.10096 A71 2.08811 0.00000 0.00001 -0.00061 -0.00060 2.08751 A72 2.09278 0.00022 0.00000 0.00119 0.00119 2.09397 A73 2.10095 0.00006 0.00000 0.00036 0.00037 2.10132 A74 2.09121 -0.00008 0.00000 -0.00107 -0.00111 2.09010 A75 2.09031 0.00002 0.00000 0.00026 0.00021 2.09052 A76 2.10235 0.00024 -0.00003 -0.00071 -0.00068 2.10167 A77 2.10085 -0.00035 0.00003 0.00009 -0.00003 2.10083 A78 2.07879 0.00010 0.00001 -0.00001 -0.00002 2.07878 D1 3.00167 -0.00018 -0.00063 -0.04300 -0.04359 2.95809 D2 0.97057 -0.00003 -0.00058 -0.03469 -0.03526 0.93531 D3 -1.14444 -0.00016 -0.00065 -0.03863 -0.03925 -1.18368 D4 0.97131 -0.00012 -0.00060 -0.03635 -0.03695 0.93436 D5 -1.05980 0.00003 -0.00056 -0.02805 -0.02862 -1.08842 D6 3.10839 -0.00010 -0.00062 -0.03199 -0.03261 3.07578 D7 -1.15335 0.00007 -0.00064 -0.03180 -0.03237 -1.18572 D8 3.09873 0.00023 -0.00060 -0.02350 -0.02404 3.07469 D9 0.98373 0.00010 -0.00066 -0.02744 -0.02803 0.95570 D10 0.14009 0.00040 -0.00014 0.04654 0.04643 0.18652 D11 -3.05438 0.00016 -0.00023 0.03256 0.03232 -3.02206 D12 2.19521 0.00031 -0.00017 0.04067 0.04058 2.23580 D13 -0.99926 0.00007 -0.00025 0.02669 0.02648 -0.97278 D14 -1.97338 0.00003 -0.00015 0.03417 0.03408 -1.93930 D15 1.11534 -0.00021 -0.00023 0.02019 0.01997 1.13531 D16 0.33994 0.00022 -0.00118 0.04832 0.04720 0.38714 D17 2.38684 0.00028 -0.00118 0.04806 0.04694 2.43379 D18 -1.77959 0.00042 -0.00122 0.04583 0.04474 -1.73485 D19 2.46922 0.00018 -0.00120 0.05328 0.05207 2.52129 D20 -1.76707 0.00024 -0.00120 0.05302 0.05181 -1.71525 D21 0.34968 0.00038 -0.00124 0.05079 0.04961 0.39930 D22 -1.76193 -0.00003 -0.00123 0.04446 0.04325 -1.71868 D23 0.28496 0.00002 -0.00123 0.04421 0.04300 0.32796 D24 2.40171 0.00016 -0.00127 0.04197 0.04080 2.44251 D25 0.86123 -0.00009 -0.00085 0.04203 0.04117 0.90240 D26 -1.17055 -0.00013 -0.00080 0.04345 0.04264 -1.12791 D27 2.97893 0.00005 -0.00077 0.04480 0.04397 3.02290 D28 -1.25659 -0.00013 -0.00092 0.03441 0.03352 -1.22308 D29 2.99481 -0.00017 -0.00087 0.03582 0.03499 3.02980 D30 0.86110 0.00001 -0.00084 0.03717 0.03632 0.89742 D31 2.97852 0.00014 -0.00086 0.04233 0.04150 3.02002 D32 0.94674 0.00009 -0.00081 0.04375 0.04297 0.98971 D33 -1.18697 0.00028 -0.00078 0.04510 0.04430 -1.14266 D34 1.61299 0.00008 0.00199 -0.00950 -0.00741 1.60558 D35 -0.43108 -0.00001 0.00214 -0.01356 -0.01136 -0.44243 D36 -2.55545 0.00009 0.00203 -0.01382 -0.01165 -2.56710 D37 -2.55700 -0.00022 0.00207 -0.00710 -0.00500 -2.56200 D38 1.68212 -0.00032 0.00222 -0.01116 -0.00895 1.67317 D39 -0.44225 -0.00021 0.00211 -0.01142 -0.00924 -0.45150 D40 -0.52022 0.00006 0.00207 -0.00807 -0.00599 -0.52621 D41 -2.56428 -0.00004 0.00222 -0.01214 -0.00993 -2.57422 D42 1.59453 0.00007 0.00210 -0.01240 -0.01023 1.58430 D43 -2.75005 -0.00022 0.00217 -0.02889 -0.02675 -2.77680 D44 -0.71568 -0.00008 0.00215 -0.02821 -0.02604 -0.74172 D45 1.42453 -0.00058 0.00214 -0.03076 -0.02862 1.39591 D46 -0.63576 -0.00003 0.00220 -0.03039 -0.02820 -0.66396 D47 1.39861 0.00012 0.00218 -0.02971 -0.02750 1.37111 D48 -2.74436 -0.00038 0.00217 -0.03225 -0.03008 -2.77444 D49 1.39905 0.00003 0.00213 -0.02770 -0.02556 1.37350 D50 -2.84976 0.00017 0.00212 -0.02702 -0.02485 -2.87461 D51 -0.70955 -0.00033 0.00211 -0.02957 -0.02743 -0.73698 D52 -0.50114 0.00008 -0.00172 -0.00211 -0.00378 -0.50492 D53 1.54564 -0.00024 -0.00171 -0.01253 -0.01419 1.53145 D54 -2.60662 -0.00062 -0.00176 -0.02071 -0.02233 -2.62895 D55 -2.61020 0.00015 -0.00177 -0.00078 -0.00254 -2.61274 D56 -0.56342 -0.00017 -0.00175 -0.01121 -0.01295 -0.57637 D57 1.56751 -0.00056 -0.00181 -0.01939 -0.02109 1.54642 D58 1.62579 0.00023 -0.00158 -0.00173 -0.00334 1.62245 D59 -2.61062 -0.00009 -0.00156 -0.01215 -0.01375 -2.62437 D60 -0.47969 -0.00047 -0.00162 -0.02033 -0.02190 -0.50158 D61 -1.09023 -0.00033 -0.00169 -0.03916 -0.04089 -1.13113 D62 0.95497 -0.00049 -0.00174 -0.04339 -0.04516 0.90981 D63 3.08334 -0.00074 -0.00176 -0.04864 -0.05050 3.03283 D64 3.06942 0.00019 -0.00173 -0.04160 -0.04335 3.02607 D65 -1.16857 0.00003 -0.00178 -0.04583 -0.04761 -1.21618 D66 0.95980 -0.00023 -0.00180 -0.05108 -0.05295 0.90685 D67 1.03536 0.00012 -0.00175 -0.04102 -0.04273 0.99264 D68 3.08056 -0.00005 -0.00181 -0.04524 -0.04699 3.03358 D69 -1.07425 -0.00030 -0.00182 -0.05050 -0.05233 -1.12659 D70 0.46510 -0.00040 0.00048 0.01108 0.01164 0.47674 D71 2.50095 0.00012 0.00047 0.01208 0.01266 2.51361 D72 -1.67978 -0.00012 0.00055 0.01076 0.01145 -1.66834 D73 -1.64146 -0.00049 0.00039 0.00181 0.00219 -1.63926 D74 0.39439 0.00003 0.00038 0.00281 0.00322 0.39761 D75 2.49684 -0.00021 0.00045 0.00149 0.00200 2.49884 D76 2.59270 -0.00049 0.00050 0.00337 0.00384 2.59654 D77 -1.65464 0.00003 0.00048 0.00438 0.00486 -1.64977 D78 0.44781 -0.00021 0.00056 0.00305 0.00365 0.45146 D79 3.02318 0.00041 0.00054 0.03797 0.03846 3.06164 D80 -1.23595 0.00036 0.00055 0.03243 0.03300 -1.20295 D81 0.89382 0.00068 0.00063 0.04221 0.04280 0.93662 D82 0.88399 -0.00036 0.00058 0.02961 0.03022 0.91422 D83 2.90806 -0.00042 0.00060 0.02407 0.02476 2.93281 D84 -1.24537 -0.00010 0.00067 0.03385 0.03456 -1.21080 D85 -1.14292 0.00005 0.00059 0.03682 0.03737 -1.10555 D86 0.88114 0.00000 0.00061 0.03128 0.03191 0.91305 D87 3.01091 0.00032 0.00068 0.04106 0.04171 3.05262 D88 1.20666 -0.00001 0.00020 -0.04067 -0.04044 1.16622 D89 -1.87258 -0.00006 0.00003 -0.04166 -0.04154 -1.91412 D90 -0.91249 0.00042 0.00027 -0.03518 -0.03488 -0.94737 D91 2.29147 0.00036 0.00010 -0.03617 -0.03598 2.25548 D92 -2.95879 0.00008 0.00029 -0.03371 -0.03346 -2.99225 D93 0.24516 0.00003 0.00012 -0.03470 -0.03456 0.21060 D94 -3.00692 -0.00021 -0.00030 -0.00325 -0.00347 -3.01039 D95 0.09038 -0.00029 -0.00019 -0.01185 -0.01197 0.07841 D96 0.07296 -0.00014 -0.00014 -0.00217 -0.00228 0.07068 D97 -3.11292 -0.00022 -0.00003 -0.01077 -0.01079 -3.12371 D98 3.01620 0.00010 0.00026 0.00760 0.00775 3.02395 D99 -0.08448 0.00010 0.00022 0.00464 0.00480 -0.07968 D100 -0.06406 0.00010 0.00010 0.00672 0.00677 -0.05730 D101 3.11844 0.00010 0.00006 0.00376 0.00382 3.12226 D102 -0.01185 0.00012 0.00003 0.00011 0.00016 -0.01169 D103 3.09534 -0.00008 0.00009 -0.00687 -0.00680 3.08854 D104 -3.10931 0.00023 -0.00008 0.00880 0.00878 -3.10052 D105 -0.00212 0.00003 -0.00001 0.00182 0.00182 -0.00030 D106 -0.00599 -0.00005 0.00005 -0.00923 -0.00916 -0.01515 D107 -3.10671 0.00013 -0.00001 0.00371 0.00374 -3.10296 D108 3.09481 -0.00005 0.00009 -0.00626 -0.00621 3.08860 D109 -0.00591 0.00013 0.00004 0.00667 0.00670 0.00079 D110 3.03105 -0.00030 0.00004 -0.01630 -0.01635 3.01470 D111 -0.05833 -0.00006 0.00012 -0.00249 -0.00242 -0.06075 D112 -0.07605 -0.00009 -0.00003 -0.00927 -0.00933 -0.08538 D113 3.11776 0.00015 0.00006 0.00453 0.00460 3.12236 D114 -3.02222 0.00026 -0.00008 0.02088 0.02088 -3.00134 D115 0.06721 0.00003 -0.00016 0.00706 0.00693 0.07414 D116 0.07852 0.00007 -0.00002 0.00792 0.00794 0.08646 D117 -3.11524 -0.00016 -0.00010 -0.00590 -0.00601 -3.12125 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.175818 0.001800 NO RMS Displacement 0.036257 0.001200 NO Predicted change in Energy=-2.881300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.410301 1.547627 1.756033 2 1 0 -0.510237 0.475103 1.432722 3 1 0 -1.379772 1.832265 2.248679 4 6 0 -0.224490 2.419009 0.520613 5 1 0 -0.317690 3.496693 0.818978 6 1 0 -1.067466 2.198306 -0.186273 7 6 0 1.097367 2.199650 -0.193797 8 1 0 1.505519 1.187111 0.066926 9 1 0 0.929724 2.211990 -1.303349 10 6 0 2.116632 3.260962 0.167467 11 1 0 2.185252 3.331069 1.289101 12 1 0 1.760495 4.260073 -0.198630 13 6 0 3.491439 2.975499 -0.401086 14 1 0 3.590938 3.475085 -1.401092 15 1 0 3.618205 1.873679 -0.569970 16 6 0 4.595265 3.473240 0.514970 17 1 0 5.538391 3.596402 -0.082162 18 1 0 4.321733 4.488096 0.908249 19 6 0 4.850735 2.514968 1.661800 20 1 0 3.901890 1.962948 1.907826 21 1 0 5.600961 1.743390 1.342383 22 6 0 5.356373 3.220282 2.905156 23 1 0 6.362427 3.668010 2.688972 24 1 0 4.662523 4.065327 3.157341 25 6 0 5.466994 2.282591 4.095519 26 1 0 5.640516 1.233759 3.732588 27 1 0 6.364076 2.569037 4.706964 28 6 0 4.256734 2.301518 5.017874 29 1 0 4.403728 1.517632 5.811442 30 1 0 4.223362 3.296485 5.544668 31 6 0 2.983605 2.058240 4.314713 32 6 0 2.716298 0.809170 3.734702 33 6 0 2.054343 3.097379 4.153957 34 6 0 1.585350 0.627592 2.938756 35 1 0 3.412735 -0.000500 3.864503 36 6 0 0.915867 2.911215 3.371493 37 1 0 2.236661 4.055811 4.607840 38 6 0 0.694190 1.688287 2.720177 39 1 0 1.418798 -0.321828 2.460382 40 1 0 0.228573 3.726214 3.226350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124645 0.000000 3 H 1.124096 1.806589 0.000000 4 C 1.523186 2.166187 2.159898 0.000000 5 H 2.164603 3.089298 2.437701 1.122101 0.000000 6 H 2.151232 2.429213 2.482038 1.122054 1.805132 7 C 2.549516 2.864265 3.498125 1.518487 2.170350 8 H 2.579423 2.536853 3.674394 2.171713 3.037078 9 H 3.405417 3.546315 4.253806 2.168387 2.776828 10 C 3.441576 4.032657 4.312477 2.512856 2.531000 11 H 3.183644 3.929737 3.984545 2.688733 2.552091 12 H 3.986280 4.705692 4.663137 2.801248 2.436622 13 C 4.681405 5.062434 5.661884 3.868764 4.033567 14 H 5.449078 5.818078 6.381821 4.400652 4.495170 15 H 4.663203 4.796960 5.738141 4.031508 4.478238 16 C 5.504899 5.991431 6.434253 4.933708 4.922408 17 H 6.554646 6.973040 7.510392 5.912731 5.925849 18 H 5.635356 6.302945 6.430968 5.009943 4.745008 19 C 5.350059 5.740518 6.295214 5.202828 5.327922 20 H 4.334803 4.680413 5.294262 4.377141 4.619829 21 H 6.028656 6.242071 7.039879 5.921794 6.195035 22 C 6.113329 6.642378 6.908922 6.121611 6.051738 23 H 7.157950 7.681558 7.969032 7.046223 6.939034 24 H 5.834040 6.528512 6.505503 5.791856 5.531167 25 C 6.368357 6.788578 7.105760 6.722467 6.758132 26 H 6.373199 6.610348 7.200322 6.791163 7.007868 27 H 7.459454 7.896924 8.158013 7.807512 7.786076 28 C 5.743620 6.238038 6.297526 6.349845 6.323332 29 H 6.294610 6.663866 6.800084 7.087014 7.150747 30 H 6.235630 6.875700 6.663527 6.767162 6.556934 31 C 4.280907 4.797825 4.833075 4.981689 5.018751 32 C 3.773072 3.977592 4.475799 4.644372 4.992926 33 C 3.771769 4.567114 4.125984 4.342172 4.111944 34 C 2.495580 2.585126 3.274048 3.511711 4.043113 35 H 4.632272 4.639986 5.379408 5.501367 5.951609 36 C 2.495557 3.424507 2.773951 3.109694 2.894785 37 H 4.629277 5.517998 4.856788 5.043988 4.603564 38 C 1.472841 2.140094 2.131750 2.493194 2.812258 39 H 2.708611 2.326447 3.537927 3.738354 4.504520 40 H 2.704854 3.785851 2.670142 3.038925 2.479219 6 7 8 9 10 6 H 0.000000 7 C 2.164846 0.000000 8 H 2.776126 1.122408 0.000000 9 H 2.288409 1.122213 1.805428 0.000000 10 C 3.375330 1.515189 2.164353 2.161572 0.000000 11 H 3.747006 2.159303 2.559747 3.090224 1.125916 12 H 3.499772 2.164511 3.094936 2.470877 1.122089 13 C 4.629664 2.525172 2.713162 2.821243 1.514871 14 H 4.980631 3.049950 3.426204 2.947376 2.163286 15 H 4.712549 2.569511 2.310942 2.807175 2.173267 16 C 5.846685 3.789416 3.869582 4.281732 2.511861 17 H 6.752989 4.656832 4.700103 4.964646 3.447212 18 H 5.956894 4.104635 4.419886 4.645164 2.630036 19 C 6.208120 4.198862 3.936661 4.925265 3.203882 20 H 5.397698 3.512577 3.119844 4.382629 2.810842 21 H 6.856505 4.780208 4.325377 5.388872 3.977939 22 C 7.201880 5.365104 5.197924 6.190589 4.241759 23 H 8.101258 6.179588 6.051409 6.897310 4.954842 24 H 6.891901 5.236528 5.272710 6.104622 4.008480 25 C 7.812811 6.123623 5.755253 7.052630 5.254687 26 H 7.828464 6.081912 5.526071 6.964852 5.407162 27 H 8.905562 7.203620 6.858955 8.110705 6.255124 28 C 7.445865 6.095366 5.772606 7.143869 5.387673 29 H 8.146771 6.889127 6.442696 7.948025 6.334388 30 H 7.876708 6.626075 6.468523 7.675905 5.775280 31 C 6.057199 4.889228 4.581190 5.983702 4.404297 32 C 5.623221 4.470736 3.880903 5.526456 4.369903 33 C 5.421404 4.541442 4.544685 5.641886 3.990331 34 C 4.389804 3.538698 2.926917 4.575546 3.859656 35 H 6.427732 5.164435 4.412424 6.145499 5.097558 36 C 4.135160 3.640132 3.773644 4.726865 3.439468 37 H 6.111555 5.272480 5.420693 6.328501 4.512550 38 C 3.436714 2.985848 2.819428 4.064296 3.318581 39 H 4.420109 3.675029 2.830733 4.563452 4.310547 40 H 3.957299 3.844816 4.249659 4.827283 3.624637 11 12 13 14 15 11 H 0.000000 12 H 1.804664 0.000000 13 C 2.165476 2.165014 0.000000 14 H 3.038722 2.326509 1.122274 0.000000 15 H 2.762876 3.046942 1.121873 1.804441 0.000000 16 C 2.535282 3.027252 1.518333 2.163324 2.165718 17 H 3.632397 3.837516 2.162694 2.355179 2.625423 18 H 2.459331 2.799485 2.166032 2.625511 3.084681 19 C 2.812423 4.007016 2.513021 3.448220 2.628912 20 H 2.280662 3.781470 2.554369 3.651327 2.495580 21 H 3.767045 4.843304 3.001310 3.816493 2.757788 22 C 3.560887 4.862612 3.803831 4.661058 4.112307 23 H 4.418366 5.465031 4.274412 4.944391 4.622887 24 H 3.188468 4.440972 3.901482 4.719746 4.448232 25 C 4.443549 6.007353 4.960080 5.929112 5.035079 26 H 4.723154 6.298223 4.973877 5.964812 4.797004 27 H 5.452069 6.936672 5.874473 6.769015 5.989104 28 C 4.388024 6.105658 5.514077 6.559243 5.640458 29 H 5.353668 7.115380 6.446173 7.517507 6.439429 30 H 4.718573 6.322949 5.999227 6.976779 6.307090 31 C 3.378134 5.168591 4.830943 5.920028 4.929189 32 C 3.552879 5.319154 4.732713 5.852220 4.525132 33 C 2.877351 4.514778 4.777919 5.776016 5.124314 34 C 3.223357 4.802998 4.505595 5.564610 4.242215 35 H 4.386201 6.114853 5.201732 6.311731 4.818643 36 C 2.474666 3.908784 4.568375 5.500138 4.890219 37 H 3.397341 4.834316 5.275498 6.186969 5.786198 38 C 2.640071 4.033674 4.384495 5.344966 4.405599 39 H 3.911906 5.308570 4.832826 5.834871 4.340585 40 H 2.781666 3.789760 4.936411 5.725538 5.416044 16 17 18 19 20 16 C 0.000000 17 H 1.123041 0.000000 18 H 1.122239 1.804519 0.000000 19 C 1.516170 2.164203 2.177364 0.000000 20 H 2.168364 3.050633 2.748053 1.124972 0.000000 21 H 2.165275 2.338140 3.059135 1.122585 1.804099 22 C 2.521163 3.016399 2.581757 1.516270 2.165890 23 H 2.808395 2.891945 2.829832 2.160973 3.093812 24 H 2.708730 3.388424 2.313717 2.162333 2.561221 25 C 3.872711 4.379979 4.041604 2.521263 2.708824 26 H 4.057202 4.488299 4.506305 2.559963 2.623794 27 H 4.638868 4.967188 4.720613 3.400904 3.776888 28 C 4.665156 5.415693 4.655573 3.414913 3.148483 29 H 5.649222 6.351639 5.733383 4.291157 3.960855 30 H 5.046525 5.786231 4.788109 4.010116 3.886938 31 C 4.363224 5.312756 4.393038 3.276083 2.577873 32 C 4.581972 5.504664 4.909252 3.429649 2.464611 33 C 4.454188 5.507479 4.196400 3.790760 3.121773 34 C 4.799171 5.793644 5.149198 3.981902 2.865720 35 H 4.968362 5.747372 5.450982 3.639687 2.814780 36 C 4.691862 5.810761 4.489326 4.308509 3.458014 37 H 4.759621 5.754007 4.268650 4.229271 3.800413 38 C 4.823628 5.912723 4.927584 4.368115 3.320344 39 H 5.317623 6.228010 5.828509 4.523642 3.419249 40 H 5.146220 6.257578 4.765293 5.027854 4.282624 21 22 23 24 25 21 H 0.000000 22 C 2.164092 0.000000 23 H 2.469270 1.122203 0.000000 24 H 3.092916 1.122108 1.807458 0.000000 25 C 2.808637 1.519364 2.167847 2.169217 0.000000 26 H 2.444252 2.170635 2.745153 3.050435 1.123333 27 H 3.547456 2.164740 2.297833 2.745086 1.122796 28 C 3.953186 2.552824 3.424183 2.595625 1.521784 29 H 4.632151 3.500436 4.267370 3.688086 2.158724 30 H 4.687118 2.873420 3.587288 2.546234 2.162090 31 C 3.972962 2.994532 4.080543 2.861237 2.503119 32 C 3.862284 3.670369 4.749819 3.837147 3.141256 33 C 4.724059 3.532423 4.585999 2.955126 3.509057 34 C 4.463020 4.576439 5.668069 4.618961 4.375419 35 H 3.767038 3.882205 4.851857 4.311960 3.079911 36 C 5.237481 4.475610 5.541082 3.926228 4.651037 37 H 5.227716 3.651006 4.566661 2.826454 3.720462 38 C 5.096837 4.910924 6.004098 4.646407 5.002442 39 H 4.796409 5.314967 6.356928 5.500422 5.083756 40 H 6.028555 5.162700 6.157624 4.447435 5.502778 26 27 28 29 30 26 H 0.000000 27 H 1.804415 0.000000 28 C 2.169544 2.146887 0.000000 29 H 2.435541 2.483604 1.125094 0.000000 30 H 3.089789 2.411138 1.126315 1.807766 0.000000 31 C 2.842149 3.441273 1.474611 2.132887 2.140803 32 C 2.954882 4.165179 2.499315 2.768066 3.425486 33 C 4.063405 4.377072 2.496051 3.280620 2.584252 34 C 4.176360 5.452705 3.776381 4.121620 4.568684 35 H 2.550256 4.002833 2.709591 2.660331 3.788162 36 C 5.026585 5.619924 3.774081 4.478906 3.976260 37 H 4.507357 4.388152 2.706726 3.547843 2.324048 38 C 5.069290 6.072121 4.283360 4.831740 4.797822 39 H 4.675603 6.153049 4.634285 4.850055 5.520017 40 H 5.979777 6.416828 4.633076 5.384464 4.638707 31 32 33 34 35 31 C 0.000000 32 C 1.402869 0.000000 33 C 1.403275 2.418649 0.000000 34 C 2.427988 1.394828 2.792225 0.000000 35 H 2.150639 1.075843 3.394976 2.142625 0.000000 36 C 2.427503 2.791428 1.393928 2.418761 3.867233 37 H 2.152705 3.396042 1.076030 3.868170 4.288281 38 C 2.814396 2.427144 2.427196 1.402503 3.398818 39 H 3.398807 2.141625 3.868216 1.076095 2.459796 40 H 3.399540 3.867343 2.142271 3.394851 4.943129 36 37 38 39 40 36 C 0.000000 37 H 2.140830 0.000000 38 C 1.403178 3.398185 0.000000 39 H 3.396415 4.944108 2.152466 0.000000 40 H 1.075947 2.459587 2.150851 4.288355 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): 0.7028389 0.4791530 0.3306326 Leave Link 202 at Tue Nov 10 15:00:34 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:34 2009, MaxMem= 104857600 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= 556.251878818 ECS= 6.586438092 EG= 0.702040535 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.540357445 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 650.9802089538 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 Tue Nov 10 15:00:34 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:00:35 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:35 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.433896366154158E-01 DIIS: error= 4.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.433896366154158E-01 IErMin= 1 ErrMin= 4.96D-03 ErrMax= 4.96D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-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=8.07D-04 MaxDP=1.10D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.485750394120714E-01 Delta-E= -0.005185402797 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.485750394120714E-01 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: -0.606D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=7.96D-03 DE=-5.19D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.497308990846932E-01 Delta-E= -0.001155859673 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.497308990846932E-01 IErMin= 3 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.184D+00-0.571D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D+00-0.570D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.31D-05 MaxDP=1.19D-03 DE=-1.16D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.497522372836556E-01 Delta-E= -0.000021338199 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.497522372836556E-01 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-01 0.214D+00-0.576D+00 0.143D+01 Coeff: -0.678D-01 0.214D+00-0.576D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.04D-04 DE=-2.13D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.497526686734773E-01 Delta-E= -0.000000431390 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.497526686734773E-01 IErMin= 5 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 7.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.673D-01 0.184D+00-0.593D+00 0.146D+01 Coeff: 0.213D-01-0.673D-01 0.184D+00-0.593D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=2.96D-05 DE=-4.31D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.497526917018831E-01 Delta-E= -0.000000023028 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.497526917018831E-01 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02 0.201D-01-0.550D-01 0.189D+00-0.592D+00 0.144D+01 Coeff: -0.636D-02 0.201D-01-0.550D-01 0.189D+00-0.592D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=6.30D-06 DE=-2.30D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.497526926036471E-01 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.497526926036471E-01 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.543D-02 0.148D-01-0.516D-01 0.174D+00-0.543D+00 Coeff-Com: 0.141D+01 Coeff: 0.172D-02-0.543D-02 0.148D-01-0.516D-01 0.174D+00-0.543D+00 Coeff: 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.53D-06 DE=-9.02D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.497526926446881E-01 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.497526926446881E-01 IErMin= 8 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 5.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03 0.825D-03-0.225D-02 0.796D-02-0.289D-01 0.113D+00 Coeff-Com: -0.530D+00 0.144D+01 Coeff: -0.261D-03 0.825D-03-0.225D-02 0.796D-02-0.289D-01 0.113D+00 Coeff: -0.530D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=6.85D-07 DE=-4.10D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.497526926513956E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.497526926513956E-01 IErMin= 9 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 8.15D-14 BMatP= 5.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.167D-03-0.455D-03 0.153D-02-0.438D-02 0.454D-02 Coeff-Com: 0.825D-01-0.593D+00 0.151D+01 Coeff: -0.527D-04 0.167D-03-0.455D-03 0.153D-02-0.438D-02 0.454D-02 Coeff: 0.825D-01-0.593D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.41D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.497526926498040E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.497526926513956E-01 IErMin=10 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 8.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.155D-03 0.422D-03-0.145D-02 0.483D-02-0.146D-01 Coeff-Com: 0.359D-01 0.331D-01-0.652D+00 0.159D+01 Coeff: 0.490D-04-0.155D-03 0.422D-03-0.145D-02 0.483D-02-0.146D-01 Coeff: 0.359D-01 0.331D-01-0.652D+00 0.159D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.88D-07 DE= 1.59D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.497526926516230E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.497526926516230E-01 IErMin=11 ErrMin= 6.66D-09 ErrMax= 6.66D-09 EMaxC= 1.00D-01 BMatC= 3.15D-15 BMatP= 1.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-05 0.239D-04-0.674D-04 0.251D-03-0.911D-03 0.318D-02 Coeff-Com: -0.125D-01 0.416D-01-0.271D-02-0.484D+00 0.146D+01 Coeff: -0.752D-05 0.239D-04-0.674D-04 0.251D-03-0.911D-03 0.318D-02 Coeff: -0.125D-01 0.416D-01-0.271D-02-0.484D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=8.64D-08 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=4.85D-09 MaxDP=8.64D-08 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.497526926516E-01 A.U. after 12 cycles Convg = 0.4847D-08 -V/T = 0.9997 KE=-1.436633921637D+02 PE=-1.098908578973D+03 EE= 5.915420094901D+02 Leave Link 502 at Tue Nov 10 15:00:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:00:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:00:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:00:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.74779304D-02 1.67136872D-02-3.86560284D-02 Cartesian Forces: Max 0.017281721 RMS 0.005250649 Leave Link 716 at Tue Nov 10 15:00:36 2009, MaxMem= 104857600 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 Tue Nov 10 15:00:36 2009, MaxMem= 104857600 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 203.1857728969 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 Tue Nov 10 15:00:36 2009, MaxMem= 104857600 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 5.429D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:00:36 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:00:36 2009, MaxMem= 104857600 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= -231.084568473577 Leave Link 401 at Tue Nov 10 15:00:37 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:00:39 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000045 CU -0.000067 UV -0.000046 TOTAL -230.774671 ITN= 1 MaxIt= 64 E= -230.7745133651 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747150427 DE=-2.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747401615 DE=-2.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747447096 DE=-4.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747457298 DE=-1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747460175 DE=-2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747461092 DE=-9.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7747461417 DE=-3.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7747461545 DE=-1.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7747461602 DE=-5.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747461630 ( 1) 0.9383884 ( 3)-0.1534224 ( 31)-0.1483585 ( 17) 0.1385470 ( 13)-0.1158114 ( 36)-0.1116209 ( 64)-0.1113093 ( 60)-0.0420425 ( 29)-0.0415865 ( 101)-0.0391004 ( 67) 0.0336933 ( 69)-0.0335621 ( 42) 0.0332186 ( 11)-0.0332145 ( 14)-0.0328670 ( 40)-0.0328242 ( 78) 0.0318176 ( 105) 0.0263006 ( 142) 0.0258433 ( 135) 0.0143027 ( 171) 0.0141638 ( 57) 0.0135467 ( 53)-0.0133667 ( 160) 0.0123554 ( 50) 0.0111341 ( 91)-0.0109282 ( 51)-0.0109268 ( 84) 0.0107500 ( 145)-0.0103317 ( 116)-0.0101426 ( 163)-0.0097938 ( 98) 0.0092936 ( 133) 0.0089421 ( 131)-0.0075456 ( 110) 0.0074849 ( 55) 0.0072469 ( 46)-0.0071705 ( 146) 0.0071064 ( 122) 0.0069967 ( 126)-0.0062448 ( 93) 0.0062021 ( 82)-0.0057834 ( 121) 0.0057595 ( 175)-0.0048618 ( 128)-0.0042305 ( 119) 0.0039060 ( 158) 0.0018023 ( 162) 0.0017844 ( 70)-0.0007888 ( 71) 0.0007742 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195883D+01 2 0.126170D-06 0.189841D+01 3 -0.908419D-07 0.457161D-07 0.189530D+01 4 -0.164817D-06 0.214003D-06 -0.364015D-06 0.106095D+00 5 -0.234025D-06 -0.339575D-06 -0.130603D-06 0.482847D-07 0.102862D+00 6 -0.193749D-06 0.209218D-06 0.251570D-06 0.443240D-07 0.177967D-06 6 6 0.384982D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:01:09 2009, MaxMem= 104857600 cpu: 29.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:01:10 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432920 TIMES. Leave Link 702 at Tue Nov 10 15:01:14 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876229 KCalc= 0 KAssym= 608105 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:01:26 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.46118850D-02 2.05766715D-02-5.47118926D-02 Cartesian Forces: Max 0.013344139 RMS 0.002651369 Leave Link 716 at Tue Nov 10 15:01:26 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:26 2009, MaxMem= 104857600 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= 85.921575084 ECS= 2.332094488 EG= 0.202982570 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.456652142 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 119.7410739771 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 Tue Nov 10 15:01:27 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:01:27 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.396116166207179E-01 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.396116166207179E-01 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-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=5.51D-04 MaxDP=2.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.393361585071403E-01 Delta-E= -0.000275458114 Rises=F Damp=F DIIS: error= 5.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.393361585071403E-01 IErMin= 2 ErrMin= 5.23D-04 ErrMax= 5.23D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: -0.583D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D+00 0.158D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=2.28D-03 DE=-2.75D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392699723660428E-01 Delta-E= -0.000066186141 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392699723660428E-01 IErMin= 3 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.235D+00-0.739D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.235D+00-0.739D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=5.39D-04 DE=-6.62D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392674387951217E-01 Delta-E= -0.000002533571 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392674387951217E-01 IErMin= 4 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.366D+00-0.847D+00 0.159D+01 Coeff: -0.114D+00 0.366D+00-0.847D+00 0.159D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=8.42D-05 DE=-2.53D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392673524733311E-01 Delta-E= -0.000000086322 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392673524733311E-01 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-01-0.891D-01 0.210D+00-0.469D+00 0.132D+01 Coeff: 0.277D-01-0.891D-01 0.210D+00-0.469D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.18D-05 DE=-8.63D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392673505761110E-01 Delta-E= -0.000000001897 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392673505761110E-01 IErMin= 6 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-02 0.284D-01-0.675D-01 0.162D+00-0.637D+00 0.152D+01 Coeff: -0.882D-02 0.284D-01-0.675D-01 0.162D+00-0.637D+00 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=5.91D-06 DE=-1.90D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392673502934713E-01 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392673502934713E-01 IErMin= 7 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 4.68D-12 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-03-0.272D-02 0.673D-02-0.208D-01 0.149D+00-0.768D+00 Coeff-Com: 0.163D+01 Coeff: 0.836D-03-0.272D-02 0.673D-02-0.208D-01 0.149D+00-0.768D+00 Coeff: 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=3.40D-06 DE=-2.83D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392673502282577E-01 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392673502282577E-01 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 4.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.197D-02 0.449D-02-0.710D-02-0.247D-01 0.386D+00 Coeff-Com: -0.131D+01 0.195D+01 Coeff: 0.613D-03-0.197D-02 0.449D-02-0.710D-02-0.247D-01 0.386D+00 Coeff: -0.131D+01 0.195D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.77D-06 DE=-6.52D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392673502151126E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392673502151126E-01 IErMin= 9 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 7.45D-14 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03 0.118D-02-0.276D-02 0.550D-02-0.459D-02-0.960D-01 Coeff-Com: 0.437D+00-0.961D+00 0.162D+01 Coeff: -0.366D-03 0.118D-02-0.276D-02 0.550D-02-0.459D-02-0.960D-01 Coeff: 0.437D+00-0.961D+00 0.162D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.15D-08 MaxDP=5.41D-07 DE=-1.31D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392673502144163E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.52D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392673502144163E-01 IErMin=10 ErrMin= 6.52D-09 ErrMax= 6.52D-09 EMaxC= 1.00D-01 BMatC= 4.53D-15 BMatP= 7.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.367D-03 0.865D-03-0.179D-02 0.260D-02 0.216D-01 Coeff-Com: -0.115D+00 0.287D+00-0.663D+00 0.147D+01 Coeff: 0.114D-03-0.367D-03 0.865D-03-0.179D-02 0.260D-02 0.216D-01 Coeff: -0.115D+00 0.287D+00-0.663D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.49D-08 DE=-6.96D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.392673502142458E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.60D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.392673502142458E-01 IErMin=11 ErrMin= 1.60D-09 ErrMax= 1.60D-09 EMaxC= 1.00D-01 BMatC= 2.91D-16 BMatP= 4.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-04 0.117D-03-0.275D-03 0.566D-03-0.853D-03-0.671D-02 Coeff-Com: 0.361D-01-0.907D-01 0.220D+00-0.656D+00 0.150D+01 Coeff: -0.363D-04 0.117D-03-0.275D-03 0.566D-03-0.853D-03-0.671D-02 Coeff: 0.361D-01-0.907D-01 0.220D+00-0.656D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=1.46D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.00D-09 MaxDP=1.46D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392673502142E-01 A.U. after 12 cycles Convg = 0.2996D-08 -V/T = 1.0008 KE=-4.958695439673D+01 PE=-1.689932721816D+02 EE= 9.887841995138D+01 Leave Link 502 at Tue Nov 10 15:01:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:01:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:01:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:01:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.05319893D-02 2.36411498D-02-6.25145235D-02 Cartesian Forces: Max 0.028128744 RMS 0.007210810 Leave Link 716 at Tue Nov 10 15:01:29 2009, MaxMem= 104857600 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: 0.039267350214 ONIOM: gridpoint 2 method: high system: model energy: -230.774746163024 ONIOM: gridpoint 3 method: low system: real energy: -0.049752692652 ONIOM: extrapolated energy = -230.863766205890 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.15578260D-02 1.36492088D-02-3.08533974D-02 ONIOM: Dipole moment (Debye): X= 0.0548 Y= 0.0347 Z= -0.0784 Tot= 0.1018 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:01:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.15578260D-02 1.36492088D-02-3.08533974D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535274 -0.000493883 -0.000681921 2 1 0.000220364 0.000402716 0.000119358 3 1 -0.000386513 0.000134268 0.000093304 4 6 0.000006763 -0.000141599 0.000199750 5 1 -0.000061579 0.000199947 -0.000000173 6 1 -0.000132990 -0.000208169 -0.000060515 7 6 -0.000316590 -0.000206432 -0.000400884 8 1 -0.000348922 -0.000174968 0.000206808 9 1 0.000066501 0.000134241 0.000355581 10 6 -0.000330811 0.001103629 0.001250906 11 1 -0.000728579 -0.000270200 -0.000450682 12 1 0.000086587 -0.000094394 0.000016820 13 6 0.000631678 -0.000178786 -0.000816813 14 1 -0.000035053 -0.000391628 0.000142893 15 1 0.000319098 -0.000001601 -0.000016408 16 6 0.000930457 0.000185620 -0.001026676 17 1 -0.000454989 0.000168392 0.000630729 18 1 -0.000038039 -0.000412903 0.000024035 19 6 0.001088053 -0.000464504 -0.000061352 20 1 0.000538718 0.000604539 0.000640533 21 1 -0.000365006 0.000142099 -0.000052212 22 6 -0.000818503 -0.000679514 0.000796814 23 1 -0.000340050 -0.000242956 0.000088364 24 1 0.000078442 0.000302713 0.000550567 25 6 0.000286050 -0.000736707 -0.001933409 26 1 -0.000732082 0.000614177 0.000120162 27 1 0.000010262 0.000224230 -0.000135130 28 6 -0.000951364 0.000780027 0.000881100 29 1 0.000009824 0.000057163 -0.000217317 30 1 -0.000314998 -0.001039324 -0.000650137 31 6 0.000823737 0.000806640 -0.000244657 32 6 0.000185507 -0.000092700 0.000090612 33 6 0.000226592 -0.000304130 0.000470537 34 6 0.000285354 0.000184424 0.000071691 35 1 0.000130989 0.000036893 0.000108297 36 6 0.000053797 0.000059892 -0.000335185 37 1 0.000004344 -0.000029119 0.000052543 38 6 0.000943762 -0.000030429 0.000254051 39 1 -0.000027445 0.000077637 0.000036733 40 1 -0.000008093 -0.000025300 -0.000118719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933409 RMS 0.000477829 Leave Link 716 at Tue Nov 10 15:01:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001624213 RMS 0.000318414 Search for a local minimum. Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31841D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -2.17D-04 DEPred=-2.88D-04 R= 7.53D-01 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.5227D+00 9.7115D-01 Trust test= 7.53D-01 RLast= 3.24D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00114 0.00189 0.00240 0.00302 0.00384 Eigenvalues --- 0.00619 0.01032 0.01136 0.01602 0.01689 Eigenvalues --- 0.01852 0.01883 0.01956 0.02043 0.02308 Eigenvalues --- 0.02353 0.02434 0.02663 0.03168 0.03505 Eigenvalues --- 0.03579 0.03588 0.03982 0.04191 0.04555 Eigenvalues --- 0.04622 0.04668 0.04720 0.04800 0.04817 Eigenvalues --- 0.04943 0.04999 0.05226 0.05554 0.05962 Eigenvalues --- 0.06384 0.06948 0.07200 0.08077 0.08148 Eigenvalues --- 0.08192 0.08395 0.08474 0.08578 0.08698 Eigenvalues --- 0.08918 0.09257 0.09510 0.09892 0.10226 Eigenvalues --- 0.11969 0.12089 0.12193 0.12449 0.12560 Eigenvalues --- 0.12702 0.13340 0.14064 0.15909 0.15996 Eigenvalues --- 0.16006 0.16032 0.16403 0.18915 0.20481 Eigenvalues --- 0.21012 0.21963 0.22219 0.22516 0.23000 Eigenvalues --- 0.23942 0.24247 0.25165 0.27043 0.28357 Eigenvalues --- 0.28448 0.28743 0.30107 0.31356 0.31758 Eigenvalues --- 0.32895 0.34650 0.36270 0.36640 0.36814 Eigenvalues --- 0.37044 0.37123 0.37180 0.37200 0.37220 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37254 0.37283 0.37311 0.37323 Eigenvalues --- 0.37377 0.37410 0.37594 0.37970 0.39065 Eigenvalues --- 0.40585 0.41366 0.44255 0.44823 0.46701 Eigenvalues --- 0.47339 0.50080 0.52462 0.606361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-4.94321781D-05. DIIS coeffs: 0.86142 0.13858 Iteration 1 RMS(Cart)= 0.01345452 RMS(Int)= 0.00009790 Iteration 2 RMS(Cart)= 0.00014604 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12527 -0.00044 -0.00037 -0.00042 -0.00079 2.12448 R2 2.12423 0.00041 -0.00030 0.00173 0.00143 2.12566 R3 2.87841 -0.00042 0.00023 -0.00172 -0.00148 2.87692 R4 2.78327 0.00092 0.00046 0.00031 0.00079 2.78405 R5 2.12046 0.00020 -0.00031 0.00109 0.00078 2.12124 R6 2.12038 0.00018 0.00000 0.00102 0.00102 2.12139 R7 2.86953 -0.00034 0.00086 -0.00020 0.00066 2.87018 R8 2.12104 0.00008 -0.00005 0.00074 0.00069 2.12174 R9 2.12068 -0.00036 -0.00004 -0.00035 -0.00039 2.12028 R10 2.86329 0.00046 -0.00034 0.00296 0.00261 2.86590 R11 2.12767 -0.00051 0.00019 -0.00118 -0.00098 2.12669 R12 2.12044 -0.00012 -0.00013 -0.00041 -0.00053 2.11991 R13 2.86269 0.00155 0.00117 0.00361 0.00476 2.86745 R14 2.12079 -0.00030 -0.00054 -0.00136 -0.00190 2.11889 R15 2.12003 0.00004 0.00021 0.00013 0.00034 2.12037 R16 2.86923 0.00031 0.00021 0.00070 0.00090 2.87014 R17 2.12224 -0.00070 -0.00025 -0.00160 -0.00184 2.12040 R18 2.12072 -0.00036 -0.00036 -0.00056 -0.00092 2.11980 R19 2.86515 0.00012 -0.00022 0.00022 -0.00001 2.86513 R20 2.12589 -0.00061 -0.00012 -0.00132 -0.00144 2.12445 R21 2.12138 -0.00033 -0.00032 -0.00027 -0.00060 2.12078 R22 2.86533 -0.00064 0.00054 0.00084 0.00137 2.86670 R23 2.12066 -0.00042 0.00019 -0.00153 -0.00134 2.11932 R24 2.12048 0.00030 0.00015 -0.00006 0.00009 2.12056 R25 2.87118 -0.00162 -0.00028 -0.00216 -0.00246 2.86872 R26 2.12279 -0.00073 -0.00056 -0.00079 -0.00135 2.12144 R27 2.12178 -0.00001 -0.00021 -0.00042 -0.00063 2.12115 R28 2.87575 0.00002 0.00043 0.00067 0.00110 2.87686 R29 2.12612 -0.00019 -0.00049 -0.00029 -0.00078 2.12534 R30 2.12843 -0.00121 -0.00097 -0.00137 -0.00234 2.12609 R31 2.78661 -0.00152 -0.00013 -0.00516 -0.00528 2.78133 R32 2.65104 -0.00036 -0.00005 -0.00097 -0.00102 2.65001 R33 2.65181 -0.00038 -0.00005 -0.00063 -0.00067 2.65114 R34 2.63584 -0.00023 -0.00012 -0.00087 -0.00100 2.63484 R35 2.03305 0.00007 0.00000 0.00021 0.00021 2.03326 R36 2.63414 0.00022 0.00008 0.00019 0.00029 2.63443 R37 2.03340 0.00000 0.00002 -0.00002 0.00000 2.03340 R38 2.65035 0.00001 -0.00012 -0.00008 -0.00020 2.65015 R39 2.03352 -0.00008 -0.00003 -0.00014 -0.00018 2.03335 R40 2.65162 -0.00003 -0.00005 0.00011 0.00007 2.65169 R41 2.03325 0.00000 -0.00002 0.00003 0.00001 2.03325 A1 1.86589 0.00008 0.00055 0.00045 0.00099 1.86689 A2 1.89995 -0.00004 -0.00053 -0.00143 -0.00197 1.89798 A3 1.92400 -0.00019 -0.00031 -0.00329 -0.00361 1.92039 A4 1.89211 -0.00010 0.00103 -0.00141 -0.00038 1.89173 A5 1.91312 0.00010 0.00055 0.00006 0.00061 1.91373 A6 1.96582 0.00016 -0.00118 0.00539 0.00423 1.97005 A7 1.90037 0.00032 0.00036 0.00109 0.00148 1.90185 A8 1.88262 0.00018 0.00046 -0.00433 -0.00386 1.87876 A9 1.98793 -0.00090 -0.00213 0.00458 0.00238 1.99031 A10 1.86923 -0.00011 0.00060 0.00061 0.00120 1.87043 A11 1.91361 0.00026 0.00046 -0.00004 0.00042 1.91404 A12 1.90624 0.00029 0.00039 -0.00217 -0.00175 1.90449 A13 1.91515 -0.00045 -0.00104 -0.00315 -0.00420 1.91094 A14 1.91085 0.00012 -0.00029 -0.00046 -0.00072 1.91013 A15 1.95221 0.00014 0.00016 0.00448 0.00461 1.95681 A16 1.86911 0.00010 0.00067 0.00025 0.00091 1.87002 A17 1.90909 0.00023 0.00021 0.00113 0.00137 1.91046 A18 1.90554 -0.00013 0.00032 -0.00243 -0.00212 1.90342 A19 1.89878 -0.00040 -0.00013 -0.00104 -0.00116 1.89762 A20 1.90963 0.00006 0.00011 0.00096 0.00105 1.91068 A21 1.97037 -0.00015 -0.00001 -0.00166 -0.00166 1.96871 A22 1.86390 -0.00002 0.00018 0.00014 0.00032 1.86422 A23 1.90743 0.00054 -0.00023 0.00267 0.00241 1.90983 A24 1.91068 -0.00003 0.00009 -0.00096 -0.00086 1.90982 A25 1.90816 -0.00009 -0.00025 0.00198 0.00178 1.90994 A26 1.92210 0.00014 0.00009 0.00084 0.00092 1.92302 A27 1.95149 0.00027 0.00037 -0.00376 -0.00348 1.94801 A28 1.86820 -0.00005 -0.00037 0.00049 0.00010 1.86831 A29 1.90415 -0.00005 0.00041 0.00287 0.00330 1.90745 A30 1.90778 -0.00023 -0.00028 -0.00219 -0.00244 1.90534 A31 1.90253 0.00016 0.00059 0.00476 0.00536 1.90790 A32 1.90783 0.00004 -0.00003 -0.00017 -0.00022 1.90760 A33 1.95159 0.00000 -0.00073 -0.00303 -0.00380 1.94779 A34 1.86696 -0.00002 -0.00035 0.00248 0.00212 1.86908 A35 1.90710 -0.00005 -0.00015 0.00165 0.00154 1.90863 A36 1.92576 -0.00012 0.00069 -0.00530 -0.00464 1.92112 A37 1.91075 0.00022 0.00113 -0.00380 -0.00266 1.90809 A38 1.90900 -0.00033 -0.00050 0.00101 0.00052 1.90952 A39 1.96324 0.00066 0.00024 0.00486 0.00505 1.96829 A40 1.86359 0.00018 0.00090 -0.00143 -0.00054 1.86305 A41 1.90730 -0.00079 -0.00277 -0.00276 -0.00553 1.90177 A42 1.90729 0.00003 0.00104 0.00181 0.00285 1.91014 A43 1.90348 -0.00011 -0.00066 0.00089 0.00022 1.90370 A44 1.90540 0.00082 0.00075 0.00670 0.00745 1.91285 A45 1.96021 -0.00061 0.00001 -0.00911 -0.00908 1.95112 A46 1.87253 -0.00012 0.00045 -0.00004 0.00040 1.87294 A47 1.90910 0.00018 -0.00070 0.00228 0.00158 1.91068 A48 1.91104 -0.00014 0.00016 -0.00032 -0.00016 1.91088 A49 1.91171 0.00010 -0.00098 0.00104 0.00007 1.91179 A50 1.90432 -0.00032 0.00036 -0.00012 0.00025 1.90457 A51 1.99246 0.00021 -0.00094 -0.00062 -0.00164 1.99082 A52 1.86578 0.00024 0.00017 0.00289 0.00305 1.86883 A53 1.90740 -0.00022 0.00106 -0.00424 -0.00316 1.90424 A54 1.87777 -0.00001 0.00042 0.00134 0.00178 1.87955 A55 1.89118 -0.00002 0.00056 -0.00015 0.00042 1.89160 A56 1.89445 0.00037 -0.00015 0.00440 0.00425 1.89870 A57 1.97747 -0.00032 -0.00021 -0.00542 -0.00564 1.97183 A58 1.86445 0.00002 0.00046 0.00103 0.00148 1.86594 A59 1.91154 0.00002 0.00026 -0.00031 -0.00005 1.91149 A60 1.92110 -0.00006 -0.00087 0.00082 -0.00004 1.92106 A61 2.10430 -0.00085 0.00038 -0.00341 -0.00305 2.10125 A62 2.09924 0.00054 -0.00039 0.00202 0.00165 2.10089 A63 2.07806 0.00033 0.00000 0.00159 0.00158 2.07964 A64 2.10172 -0.00012 -0.00006 -0.00080 -0.00085 2.10087 A65 2.09077 -0.00010 0.00039 -0.00131 -0.00092 2.08984 A66 2.08950 0.00023 -0.00028 0.00199 0.00170 2.09120 A67 2.10164 -0.00017 0.00000 -0.00102 -0.00102 2.10062 A68 2.09331 0.00005 -0.00005 0.00050 0.00045 2.09376 A69 2.08762 0.00012 0.00003 0.00045 0.00048 2.08810 A70 2.10096 0.00009 0.00011 -0.00003 0.00009 2.10105 A71 2.08751 0.00000 0.00008 0.00028 0.00036 2.08787 A72 2.09397 -0.00008 -0.00016 -0.00020 -0.00037 2.09360 A73 2.10132 -0.00005 -0.00005 -0.00037 -0.00042 2.10090 A74 2.09010 0.00013 0.00015 0.00058 0.00074 2.09084 A75 2.09052 -0.00007 -0.00003 -0.00024 -0.00027 2.09025 A76 2.10167 0.00001 0.00009 -0.00099 -0.00094 2.10073 A77 2.10083 0.00006 0.00000 0.00081 0.00086 2.10169 A78 2.07878 -0.00006 0.00000 0.00046 0.00045 2.07922 D1 2.95809 0.00010 0.00604 -0.02140 -0.01536 2.94273 D2 0.93531 -0.00004 0.00489 -0.02036 -0.01548 0.91983 D3 -1.18368 0.00005 0.00544 -0.01747 -0.01204 -1.19572 D4 0.93436 0.00008 0.00512 -0.02040 -0.01527 0.91909 D5 -1.08842 -0.00005 0.00397 -0.01936 -0.01540 -1.10381 D6 3.07578 0.00004 0.00452 -0.01647 -0.01196 3.06382 D7 -1.18572 -0.00007 0.00449 -0.02299 -0.01852 -1.20424 D8 3.07469 -0.00020 0.00333 -0.02195 -0.01865 3.05604 D9 0.95570 -0.00012 0.00388 -0.01906 -0.01520 0.94049 D10 0.18652 -0.00012 -0.00643 0.00615 -0.00028 0.18623 D11 -3.02206 0.00004 -0.00448 0.01097 0.00649 -3.01557 D12 2.23580 -0.00008 -0.00562 0.00478 -0.00084 2.23495 D13 -0.97278 0.00008 -0.00367 0.00960 0.00593 -0.96685 D14 -1.93930 -0.00004 -0.00472 0.00662 0.00192 -1.93737 D15 1.13531 0.00013 -0.00277 0.01144 0.00869 1.14401 D16 0.38714 0.00003 -0.00654 0.02482 0.01826 0.40540 D17 2.43379 -0.00005 -0.00651 0.02302 0.01650 2.45029 D18 -1.73485 -0.00005 -0.00620 0.02257 0.01636 -1.71849 D19 2.52129 0.00000 -0.00722 0.02942 0.02219 2.54348 D20 -1.71525 -0.00007 -0.00718 0.02762 0.02043 -1.69482 D21 0.39930 -0.00007 -0.00688 0.02718 0.02029 0.41959 D22 -1.71868 0.00019 -0.00599 0.02888 0.02287 -1.69581 D23 0.32796 0.00011 -0.00596 0.02708 0.02112 0.34908 D24 2.44251 0.00012 -0.00565 0.02663 0.02098 2.46349 D25 0.90240 -0.00039 -0.00570 -0.00192 -0.00765 0.89475 D26 -1.12791 -0.00018 -0.00591 -0.00204 -0.00797 -1.13588 D27 3.02290 -0.00007 -0.00609 -0.00036 -0.00650 3.01640 D28 -1.22308 -0.00007 -0.00464 -0.00169 -0.00634 -1.22942 D29 3.02980 0.00014 -0.00485 -0.00181 -0.00666 3.02314 D30 0.89742 0.00024 -0.00503 -0.00013 -0.00519 0.89223 D31 3.02002 -0.00024 -0.00575 -0.00124 -0.00700 3.01302 D32 0.98971 -0.00003 -0.00595 -0.00136 -0.00732 0.98239 D33 -1.14266 0.00008 -0.00614 0.00032 -0.00585 -1.14852 D34 1.60558 -0.00008 0.00103 -0.01882 -0.01779 1.58779 D35 -0.44243 -0.00004 0.00157 -0.02107 -0.01951 -0.46195 D36 -2.56710 -0.00003 0.00161 -0.01632 -0.01470 -2.58180 D37 -2.56200 -0.00030 0.00069 -0.01936 -0.01867 -2.58068 D38 1.67317 -0.00026 0.00124 -0.02162 -0.02040 1.65277 D39 -0.45150 -0.00025 0.00128 -0.01686 -0.01558 -0.46708 D40 -0.52621 -0.00003 0.00083 -0.01822 -0.01739 -0.54360 D41 -2.57422 0.00001 0.00138 -0.02048 -0.01912 -2.59334 D42 1.58430 0.00002 0.00142 -0.01572 -0.01431 1.56999 D43 -2.77680 0.00005 0.00371 0.02287 0.02656 -2.75024 D44 -0.74172 0.00013 0.00361 0.02843 0.03203 -0.70969 D45 1.39591 0.00000 0.00397 0.01955 0.02347 1.41938 D46 -0.66396 0.00008 0.00391 0.02487 0.02876 -0.63520 D47 1.37111 0.00016 0.00381 0.03043 0.03423 1.40535 D48 -2.77444 0.00003 0.00417 0.02155 0.02568 -2.74876 D49 1.37350 -0.00014 0.00354 0.02584 0.02938 1.40288 D50 -2.87461 -0.00006 0.00344 0.03140 0.03485 -2.83976 D51 -0.73698 -0.00019 0.00380 0.02252 0.02629 -0.71069 D52 -0.50492 -0.00022 0.00052 -0.00060 -0.00007 -0.50499 D53 1.53145 -0.00006 0.00197 -0.00391 -0.00194 1.52951 D54 -2.62895 0.00018 0.00309 0.00234 0.00546 -2.62348 D55 -2.61274 -0.00039 0.00035 -0.00572 -0.00538 -2.61812 D56 -0.57637 -0.00023 0.00179 -0.00904 -0.00725 -0.58362 D57 1.54642 0.00001 0.00292 -0.00278 0.00015 1.54657 D58 1.62245 -0.00026 0.00046 -0.00662 -0.00616 1.61628 D59 -2.62437 -0.00010 0.00191 -0.00993 -0.00803 -2.63240 D60 -0.50158 0.00015 0.00303 -0.00368 -0.00063 -0.50221 D61 -1.13113 -0.00012 0.00567 -0.01913 -0.01349 -1.14461 D62 0.90981 0.00014 0.00626 -0.01488 -0.00865 0.90117 D63 3.03283 0.00013 0.00700 -0.01665 -0.00972 3.02312 D64 3.02607 -0.00029 0.00601 -0.01559 -0.00957 3.01650 D65 -1.21618 -0.00003 0.00660 -0.01135 -0.00473 -1.22091 D66 0.90685 -0.00004 0.00734 -0.01312 -0.00580 0.90104 D67 0.99264 -0.00008 0.00592 -0.01333 -0.00741 0.98523 D68 3.03358 0.00018 0.00651 -0.00909 -0.00257 3.03101 D69 -1.12659 0.00017 0.00725 -0.01086 -0.00363 -1.13022 D70 0.47674 -0.00054 -0.00161 -0.02779 -0.02940 0.44734 D71 2.51361 -0.00037 -0.00175 -0.02380 -0.02554 2.48807 D72 -1.66834 -0.00048 -0.00159 -0.02259 -0.02417 -1.69251 D73 -1.63926 -0.00012 -0.00030 -0.02448 -0.02480 -1.66407 D74 0.39761 0.00005 -0.00045 -0.02050 -0.02094 0.37667 D75 2.49884 -0.00006 -0.00028 -0.01929 -0.01957 2.47928 D76 2.59654 0.00000 -0.00053 -0.02558 -0.02612 2.57042 D77 -1.64977 0.00017 -0.00067 -0.02159 -0.02226 -1.67203 D78 0.45146 0.00006 -0.00051 -0.02038 -0.02088 0.43058 D79 3.06164 0.00011 -0.00533 0.01408 0.00876 3.07040 D80 -1.20295 0.00032 -0.00457 0.01755 0.01299 -1.18996 D81 0.93662 0.00030 -0.00593 0.01814 0.01221 0.94883 D82 0.91422 -0.00001 -0.00419 0.01641 0.01222 0.92643 D83 2.93281 0.00020 -0.00343 0.01988 0.01645 2.94927 D84 -1.21080 0.00019 -0.00479 0.02047 0.01567 -1.19513 D85 -1.10555 -0.00018 -0.00518 0.01448 0.00930 -1.09625 D86 0.91305 0.00004 -0.00442 0.01795 0.01354 0.92658 D87 3.05262 0.00002 -0.00578 0.01854 0.01276 3.06537 D88 1.16622 -0.00004 0.00560 0.00018 0.00580 1.17202 D89 -1.91412 -0.00026 0.00576 -0.00367 0.00211 -1.91201 D90 -0.94737 0.00019 0.00483 0.00425 0.00909 -0.93829 D91 2.25548 -0.00004 0.00499 0.00040 0.00539 2.26087 D92 -2.99225 0.00018 0.00464 0.00270 0.00733 -2.98492 D93 0.21060 -0.00004 0.00479 -0.00115 0.00364 0.21425 D94 -3.01039 -0.00037 0.00048 -0.00038 0.00010 -3.01029 D95 0.07841 -0.00018 0.00166 -0.00310 -0.00144 0.07697 D96 0.07068 -0.00014 0.00032 0.00344 0.00375 0.07443 D97 -3.12371 0.00005 0.00149 0.00072 0.00221 -3.12150 D98 3.02395 0.00025 -0.00107 0.00025 -0.00083 3.02312 D99 -0.07968 0.00015 -0.00067 0.00232 0.00166 -0.07802 D100 -0.05730 0.00007 -0.00094 -0.00337 -0.00431 -0.06161 D101 3.12226 -0.00002 -0.00053 -0.00130 -0.00183 3.12043 D102 -0.01169 0.00002 -0.00002 -0.00183 -0.00185 -0.01354 D103 3.08854 0.00020 0.00094 -0.00063 0.00031 3.08885 D104 -3.10052 -0.00016 -0.00122 0.00099 -0.00022 -3.10075 D105 -0.00030 0.00002 -0.00025 0.00219 0.00193 0.00164 D106 -0.01515 0.00013 0.00127 0.00172 0.00299 -0.01216 D107 -3.10296 -0.00010 -0.00052 0.00248 0.00197 -3.10099 D108 3.08860 0.00022 0.00086 -0.00035 0.00051 3.08912 D109 0.00079 -0.00001 -0.00093 0.00042 -0.00051 0.00028 D110 3.01470 0.00036 0.00227 0.00496 0.00722 3.02192 D111 -0.06075 0.00020 0.00034 0.00019 0.00052 -0.06023 D112 -0.08538 0.00018 0.00129 0.00374 0.00504 -0.08034 D113 3.12236 0.00001 -0.00064 -0.00103 -0.00167 3.12070 D114 -3.00134 -0.00044 -0.00289 -0.00484 -0.00773 -3.00907 D115 0.07414 -0.00028 -0.00096 -0.00013 -0.00110 0.07304 D116 0.08646 -0.00021 -0.00110 -0.00558 -0.00668 0.07978 D117 -3.12125 -0.00004 0.00083 -0.00088 -0.00004 -3.12129 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.059308 0.001800 NO RMS Displacement 0.013470 0.001200 NO Predicted change in Energy=-8.504714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:01:30 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.410749 1.554180 1.759413 2 1 0 -0.512907 0.479527 1.445460 3 1 0 -1.378398 1.845125 2.253675 4 6 0 -0.230077 2.412383 0.515004 5 1 0 -0.336735 3.493241 0.798561 6 1 0 -1.069452 2.170390 -0.190050 7 6 0 1.094604 2.198962 -0.196709 8 1 0 1.500026 1.184579 0.062677 9 1 0 0.929258 2.215219 -1.306345 10 6 0 2.115761 3.259464 0.167383 11 1 0 2.177466 3.331719 1.288761 12 1 0 1.765663 4.258678 -0.203363 13 6 0 3.493918 2.966723 -0.396053 14 1 0 3.594307 3.446650 -1.404434 15 1 0 3.625431 1.862127 -0.542936 16 6 0 4.592669 3.482718 0.516790 17 1 0 5.532436 3.627786 -0.078881 18 1 0 4.298890 4.487803 0.919065 19 6 0 4.864949 2.524192 1.659525 20 1 0 3.924284 1.958737 1.902967 21 1 0 5.624503 1.764100 1.335758 22 6 0 5.355621 3.226915 2.911200 23 1 0 6.359782 3.682264 2.706084 24 1 0 4.655895 4.064745 3.171301 25 6 0 5.463095 2.273295 4.087454 26 1 0 5.616761 1.227292 3.709912 27 1 0 6.367758 2.540337 4.695889 28 6 0 4.257520 2.295509 5.016808 29 1 0 4.402904 1.506707 5.805198 30 1 0 4.227401 3.287058 5.547584 31 6 0 2.985929 2.059990 4.314079 32 6 0 2.714760 0.810769 3.737506 33 6 0 2.060682 3.102236 4.153349 34 6 0 1.584838 0.632663 2.940244 35 1 0 3.408931 -0.000465 3.870545 36 6 0 0.923007 2.919614 3.368615 37 1 0 2.246291 4.060315 4.606642 38 6 0 0.698024 1.696315 2.719050 39 1 0 1.414128 -0.317042 2.464116 40 1 0 0.238571 3.736565 3.220940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124226 0.000000 3 H 1.124851 1.807525 0.000000 4 C 1.522401 2.163718 2.159491 0.000000 5 H 2.165334 3.087392 2.432840 1.122513 0.000000 6 H 2.148025 2.417365 2.484560 1.122593 1.806700 7 C 2.551126 2.870064 3.499332 1.518836 2.171279 8 H 2.581972 2.541866 3.677243 2.169184 3.040582 9 H 3.410493 3.558778 4.258637 2.168005 2.768882 10 C 3.438866 4.033785 4.308378 2.518201 2.543181 11 H 3.174904 3.923985 3.973058 2.690751 2.566630 12 H 3.987928 4.710890 4.663411 2.812087 2.451494 13 C 4.678432 5.062802 5.658490 3.873687 4.047001 14 H 5.443513 5.813340 6.377651 4.402256 4.506489 15 H 4.656865 4.794908 5.732332 4.035711 4.489867 16 C 5.504321 5.995706 6.430562 4.940090 4.937461 17 H 6.557485 6.984363 7.508550 5.919160 5.935922 18 H 5.611865 6.284645 6.402854 4.998217 4.742646 19 C 5.365061 5.757413 6.308211 5.223190 5.360767 20 H 4.356235 4.699578 5.315481 4.403515 4.661619 21 H 6.053744 6.271360 7.063268 5.947269 6.230157 22 C 6.113565 6.643505 6.905701 6.132311 6.077589 23 H 7.159959 7.686387 7.966128 7.059721 6.965466 24 H 5.828142 6.522947 6.494725 5.801632 5.557235 25 C 6.359162 6.775716 7.095922 6.722644 6.778134 26 H 6.343672 6.577212 7.171792 6.767376 7.003899 27 H 7.452755 7.883893 8.151728 7.812016 7.813285 28 C 5.740464 6.229710 6.292958 6.357548 6.351011 29 H 6.288234 6.650384 6.793475 7.090198 7.174741 30 H 6.234223 6.868782 6.659880 6.779456 6.589922 31 C 4.280138 4.792566 4.831023 4.989974 5.045113 32 C 3.772839 3.972534 4.474996 4.649919 5.014447 33 C 3.772980 4.564497 4.125090 4.354426 4.141872 34 C 2.495180 2.580381 3.274479 3.513276 4.057358 35 H 4.632900 4.635973 5.379498 5.506711 5.972695 36 C 2.496567 3.422630 2.773821 3.119291 2.919105 37 H 4.631122 5.516184 4.856120 5.058614 4.636279 38 C 1.473257 2.137513 2.133131 2.496386 2.826296 39 H 2.707075 2.320699 3.538002 3.735265 4.511968 40 H 2.705639 3.784884 2.669783 3.048799 2.501620 6 7 8 9 10 6 H 0.000000 7 C 2.164255 0.000000 8 H 2.763678 1.122775 0.000000 9 H 2.289753 1.122005 1.806161 0.000000 10 C 3.385177 1.516571 2.166850 2.161043 0.000000 11 H 3.752073 2.159248 2.563673 3.088555 1.125397 12 H 3.521222 2.166286 3.097003 2.468171 1.121807 13 C 4.636910 2.527034 2.713315 2.823273 1.517390 14 H 4.985400 3.043655 3.414000 2.937436 2.166043 15 H 4.718208 2.576513 2.311533 2.824326 2.176283 16 C 5.855036 3.793886 3.879704 4.283801 2.511374 17 H 6.761752 4.663665 4.716951 4.969030 3.445283 18 H 5.951440 4.092823 4.413427 4.633736 2.615320 19 C 6.226012 4.215078 3.958180 4.937764 3.213277 20 H 5.418756 3.531775 3.140543 4.397231 2.823986 21 H 6.877659 4.801827 4.355214 5.406435 3.989046 22 C 7.212182 5.373273 5.210646 6.197088 4.245738 23 H 8.115841 6.192616 6.069865 6.909587 4.963415 24 H 6.904120 5.244753 5.283788 6.112110 4.015506 25 C 7.809085 6.119092 5.752394 7.046425 5.248250 26 H 7.797729 6.054398 5.500150 6.936246 5.379241 27 H 8.906254 7.201403 6.855621 8.106158 6.253319 28 C 7.450078 6.098698 5.777660 7.146050 5.388253 29 H 8.144333 6.888176 6.442594 7.946210 6.331520 30 H 7.888222 6.632894 6.476357 7.681336 5.779823 31 C 6.061805 4.893223 4.587882 5.986915 4.403523 32 C 5.620901 4.475493 3.888403 5.531810 4.370433 33 C 5.434262 4.546672 4.552510 5.645811 3.989447 34 C 4.382762 3.540353 2.931245 4.579060 3.856258 35 H 6.423159 5.170701 4.421324 6.152904 5.100278 36 C 4.146725 3.641473 3.777900 4.727734 3.433082 37 H 6.129782 5.278561 5.429032 6.332643 4.512807 38 C 3.436799 2.985228 2.821595 4.065285 3.311256 39 H 4.404553 3.675917 2.833576 4.567694 4.307977 40 H 3.974756 3.844131 4.251885 4.825749 3.616031 11 12 13 14 15 11 H 0.000000 12 H 1.804237 0.000000 13 C 2.169070 2.166366 0.000000 14 H 3.045315 2.333645 1.121267 0.000000 15 H 2.758880 3.052459 1.122054 1.803846 0.000000 16 C 2.540068 3.018724 1.518811 2.165439 2.164459 17 H 3.635096 3.821269 2.166370 2.355047 2.639994 18 H 2.444104 2.780213 2.165918 2.641796 3.079801 19 C 2.830570 4.010532 2.510171 3.442863 2.612579 20 H 2.305146 3.792888 2.546908 3.641657 2.465986 21 H 3.787043 4.845870 2.997476 3.802804 2.745066 22 C 3.569868 4.863418 3.804150 4.666391 4.097226 23 H 4.429837 5.468370 4.283507 4.959811 4.620141 24 H 3.197482 4.447405 3.909202 4.737759 4.439475 25 C 4.443905 6.001988 4.945738 5.918611 4.998657 26 H 4.703119 6.271680 4.938727 5.930632 4.738683 27 H 5.458329 6.937914 5.862476 6.762201 5.951942 28 C 4.393027 6.108484 5.507511 6.557234 5.612318 29 H 5.355506 7.115560 6.435326 7.509727 6.405435 30 H 4.726711 6.330686 5.997285 6.982609 6.283886 31 C 3.379860 5.170161 4.823438 5.915601 4.902928 32 C 3.555309 5.321589 4.726683 5.844743 4.500762 33 C 2.876137 4.517227 4.771749 5.775775 5.103078 34 C 3.219240 4.802390 4.497032 5.552721 4.219970 35 H 4.391533 6.118608 5.197623 6.304155 4.795304 36 C 2.463593 3.906686 4.559005 5.495053 4.870484 37 H 3.397635 4.838027 5.270623 6.190861 5.766473 38 C 2.628502 4.030640 4.374337 5.334346 4.386087 39 H 3.908657 5.308130 4.825889 5.821017 4.322153 40 H 2.767043 3.785560 4.926720 5.721808 5.399176 16 17 18 19 20 16 C 0.000000 17 H 1.122066 0.000000 18 H 1.121752 1.804761 0.000000 19 C 1.516163 2.164605 2.173585 0.000000 20 H 2.165812 3.049524 2.739447 1.124212 0.000000 21 H 2.165418 2.341582 3.057685 1.122269 1.802874 22 C 2.526011 3.022010 2.583625 1.516994 2.161837 23 H 2.820553 2.905770 2.844223 2.161236 3.089853 24 H 2.718305 3.394546 2.319267 2.168519 2.564995 25 C 3.869106 4.381529 4.037091 2.513079 2.690514 26 H 4.041254 4.486026 4.489604 2.539932 2.581577 27 H 4.637229 4.967770 4.726229 3.387949 3.756227 28 C 4.666042 5.419079 4.647511 3.419446 3.149678 29 H 5.648707 6.355880 5.724688 4.293643 3.957375 30 H 5.047830 5.785872 4.782268 4.013157 3.890958 31 C 4.361785 5.314205 4.375416 3.285248 2.589251 32 C 4.586814 5.517218 4.896291 3.446322 2.479176 33 C 4.447503 5.499186 4.170128 3.796999 3.137646 34 C 4.800311 5.802535 5.129654 3.997155 2.882260 35 H 4.978099 5.768141 5.444981 3.658208 2.824079 36 C 4.681497 5.799446 4.456019 4.314656 3.475496 37 H 4.750368 5.739334 4.241949 4.231139 3.813417 38 C 4.817618 5.910206 4.898835 4.378497 3.338204 39 H 5.322911 6.244115 5.813396 4.541821 3.434376 40 H 5.131767 6.239043 4.727491 5.031027 4.299094 21 22 23 24 25 21 H 0.000000 22 C 2.166597 0.000000 23 H 2.469368 1.121496 0.000000 24 H 3.098449 1.122154 1.807194 0.000000 25 C 2.803062 1.518063 2.167354 2.167995 0.000000 26 H 2.434097 2.169015 2.754385 3.043765 1.122619 27 H 3.527811 2.163545 2.294206 2.752938 1.122462 28 C 3.962470 2.550869 3.417900 2.587430 1.522368 29 H 4.640523 3.498859 4.262268 3.680350 2.159238 30 H 4.691563 2.868278 3.574543 2.536754 2.164864 31 C 3.989989 2.990857 4.074347 2.848469 2.496640 32 C 3.891508 3.673513 4.753473 3.831052 3.132857 33 C 4.736058 3.523507 4.573103 2.937000 3.502556 34 C 4.491483 4.577094 5.670537 4.611287 4.364474 35 H 3.800999 3.889207 4.860656 4.309269 3.071908 36 C 5.250884 4.466737 5.529838 3.909567 4.641859 37 H 5.232934 3.638271 4.547071 2.804713 3.716292 38 C 5.117449 4.906411 5.999972 4.634515 4.991125 39 H 4.830280 5.319294 6.364942 5.496292 5.073382 40 H 6.037614 5.151687 6.143065 4.429776 5.494329 26 27 28 29 30 26 H 0.000000 27 H 1.805612 0.000000 28 C 2.167165 2.148496 0.000000 29 H 2.437570 2.481857 1.124680 0.000000 30 H 3.090307 2.421592 1.125077 1.807434 0.000000 31 C 2.824833 3.437046 1.471816 2.130112 2.137402 32 C 2.931870 4.153830 2.494229 2.758535 3.420011 33 C 4.044471 4.377326 2.494486 3.280292 2.583161 34 C 4.147574 5.440389 3.770995 4.112591 4.563680 35 H 2.531344 3.986417 2.702872 2.646211 3.780233 36 C 5.001176 5.617012 3.771608 4.476933 3.975166 37 H 4.493352 4.393722 2.706994 3.550835 2.325531 38 C 5.039420 6.063509 4.278870 4.825598 4.794535 39 H 4.647483 6.138719 4.628881 4.839594 5.514691 40 H 5.954869 6.416648 4.631817 5.384452 4.639622 31 32 33 34 35 31 C 0.000000 32 C 1.402327 0.000000 33 C 1.402923 2.419001 0.000000 34 C 2.426466 1.394299 2.792282 0.000000 35 H 2.149681 1.075953 3.394776 2.143275 0.000000 36 C 2.426624 2.791718 1.394082 2.419022 3.867637 37 H 2.152663 3.396235 1.076030 3.868229 4.287599 38 C 2.812629 2.426657 2.427069 1.402398 3.399121 39 H 3.397528 2.141289 3.868204 1.076002 2.461200 40 H 3.399093 3.867639 2.142860 3.394913 4.943538 36 37 38 39 40 36 C 0.000000 37 H 2.141259 0.000000 38 C 1.403214 3.398327 0.000000 39 H 3.396360 4.944104 2.152070 0.000000 40 H 1.075950 2.460879 2.150723 4.287942 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): 0.7035025 0.4788258 0.3306605 Leave Link 202 at Tue Nov 10 15:01:31 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:31 2009, MaxMem= 104857600 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= 556.270844505 ECS= 6.589414454 EG= 0.701970147 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.562229106 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 651.0020806144 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 Tue Nov 10 15:01:31 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:01:32 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:32 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.488111143858987E-01 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.488111143858987E-01 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-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=3.14D-04 MaxDP=4.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.495881644304745E-01 Delta-E= -0.000777050045 Rises=F Damp=F DIIS: error= 8.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.495881644304745E-01 IErMin= 2 ErrMin= 8.77D-04 ErrMax= 8.77D-04 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: -0.614D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.609D+00 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=3.27D-03 DE=-7.77D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.497671445481274E-01 Delta-E= -0.000178980118 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.497671445481274E-01 IErMin= 3 ErrMin= 9.01D-05 ErrMax= 9.01D-05 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 3.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00-0.585D+00 0.139D+01 Coeff: 0.191D+00-0.585D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=4.83D-04 DE=-1.79D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.497705825767980E-01 Delta-E= -0.000003438029 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.497705825767980E-01 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-01 0.238D+00-0.628D+00 0.147D+01 Coeff: -0.765D-01 0.238D+00-0.628D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=5.03D-05 DE=-3.44D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.497706583707895E-01 Delta-E= -0.000000075794 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.497706583707895E-01 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.518D-01 0.142D+00-0.461D+00 0.135D+01 Coeff: 0.166D-01-0.518D-01 0.142D+00-0.461D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.31D-06 DE=-7.58D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.497706617119320E-01 Delta-E= -0.000000003341 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.497706617119320E-01 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.119D-02-0.414D-02 0.398D-01-0.331D+00 0.129D+01 Coeff: -0.361D-03 0.119D-02-0.414D-02 0.398D-01-0.331D+00 0.129D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=3.24D-06 DE=-3.34D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.497706619235032E-01 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.497706619235032E-01 IErMin= 7 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-03 0.275D-02-0.717D-02 0.134D-01 0.380D-01-0.465D+00 Coeff-Com: 0.142D+01 Coeff: -0.886D-03 0.275D-02-0.717D-02 0.134D-01 0.380D-01-0.465D+00 Coeff: 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.86D-06 DE=-2.12D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.497706619639757E-01 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.497706619639757E-01 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.154D-02 0.410D-02-0.108D-01 0.137D-01 0.130D+00 Coeff-Com: -0.941D+00 0.180D+01 Coeff: 0.494D-03-0.154D-02 0.410D-02-0.108D-01 0.137D-01 0.130D+00 Coeff: -0.941D+00 0.180D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=1.51D-06 DE=-4.05D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.497706619742075E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.497706619742075E-01 IErMin= 9 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 8.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04 0.210D-03-0.555D-03 0.161D-02-0.468D-02 0.662D-02 Coeff-Com: 0.868D-01-0.611D+00 0.152D+01 Coeff: -0.674D-04 0.210D-03-0.555D-03 0.161D-02-0.468D-02 0.662D-02 Coeff: 0.868D-01-0.611D+00 0.152D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=7.07D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.497706619778455E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.497706619778455E-01 IErMin=10 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-05 0.127D-04-0.352D-04 0.242D-03-0.164D-02 0.593D-02 Coeff-Com: 0.155D-01-0.214D-01-0.305D+00 0.131D+01 Coeff: -0.414D-05 0.127D-04-0.352D-04 0.242D-03-0.164D-02 0.593D-02 Coeff: 0.155D-01-0.214D-01-0.305D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.97D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.497706619794371E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.97D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.497706619794371E-01 IErMin=11 ErrMin= 2.97D-09 ErrMax= 2.97D-09 EMaxC= 1.00D-01 BMatC= 1.82D-15 BMatP= 2.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-05 0.178D-04-0.468D-04 0.113D-03-0.675D-04-0.135D-02 Coeff-Com: 0.334D-02 0.147D-02 0.346D-03-0.238D+00 0.123D+01 Coeff: -0.577D-05 0.178D-04-0.468D-04 0.113D-03-0.675D-04-0.135D-02 Coeff: 0.334D-02 0.147D-02 0.346D-03-0.238D+00 0.123D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=4.21D-08 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=2.48D-09 MaxDP=4.21D-08 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.497706619794E-01 A.U. after 12 cycles Convg = 0.2475D-08 -V/T = 0.9997 KE=-1.436670980909D+02 PE=-1.098944238164D+03 EE= 5.915594849787D+02 Leave Link 502 at Tue Nov 10 15:01:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:01:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:01:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:01:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.41530699D-02 1.26061705D-02-3.76273259D-02 Cartesian Forces: Max 0.016972775 RMS 0.005264828 Leave Link 716 at Tue Nov 10 15:01:33 2009, MaxMem= 104857600 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 Tue Nov 10 15:01:33 2009, MaxMem= 104857600 cpu: 0.0 (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 203.2211372753 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 Tue Nov 10 15:01:34 2009, MaxMem= 104857600 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 5.414D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:01:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:01:34 2009, MaxMem= 104857600 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= -231.084825668736 Leave Link 401 at Tue Nov 10 15:01:35 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:01:38 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000008 CU -0.000010 UV -0.000008 TOTAL -230.774780 ITN= 1 MaxIt= 64 E= -230.7747548944 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747873020 DE=-3.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747915038 DE=-4.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747922655 DE=-7.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747924564 DE=-1.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747925139 DE=-5.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747925336 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7747925413 DE=-7.67D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747925446 ( 1) 0.9384477 ( 3)-0.1532843 ( 31)-0.1483203 ( 17) 0.1385124 ( 13)-0.1157713 ( 36)-0.1115552 ( 64)-0.1112549 ( 60)-0.0420317 ( 29)-0.0415750 ( 101)-0.0390745 ( 67) 0.0336702 ( 69)-0.0335414 ( 11)-0.0332376 ( 42) 0.0331883 ( 14)-0.0329090 ( 40)-0.0328184 ( 78) 0.0318136 ( 105) 0.0262717 ( 142) 0.0258215 ( 135) 0.0142851 ( 171) 0.0141493 ( 57) 0.0135385 ( 53)-0.0133564 ( 160) 0.0123424 ( 50) 0.0111254 ( 91)-0.0109240 ( 51)-0.0109215 ( 84) 0.0107483 ( 145)-0.0103209 ( 116)-0.0101357 ( 163)-0.0097835 ( 98) 0.0092843 ( 133) 0.0089392 ( 131)-0.0075416 ( 110) 0.0074741 ( 55) 0.0072607 ( 46)-0.0071817 ( 146) 0.0071053 ( 122) 0.0069922 ( 126)-0.0062395 ( 93) 0.0061981 ( 82)-0.0057767 ( 121) 0.0057564 ( 175)-0.0048550 ( 128)-0.0042321 ( 119) 0.0039083 ( 158) 0.0018027 ( 162) 0.0017854 ( 70)-0.0006925 ( 71) 0.0006782 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195888D+01 2 -0.157713D-06 0.189848D+01 3 0.346758D-07 0.242602D-07 0.189543D+01 4 -0.946397D-07 0.264912D-06 0.811490D-07 0.105964D+00 5 -0.147761D-06 0.322890D-06 0.726218D-06 0.252622D-07 0.102801D+00 6 0.343871D-07 0.979449D-07 -0.632366D-06 0.126290D-08 -0.217642D-06 6 6 0.384536D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:02:03 2009, MaxMem= 104857600 cpu: 24.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:02:03 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433029 TIMES. Leave Link 702 at Tue Nov 10 15:02:07 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876335 KCalc= 0 KAssym= 607999 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:02:19 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.41963247D-02 1.95285064D-02-5.28030375D-02 Cartesian Forces: Max 0.013902451 RMS 0.002690806 Leave Link 716 at Tue Nov 10 15:02:19 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:19 2009, MaxMem= 104857600 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= 85.932294108 ECS= 2.333957078 EG= 0.202944841 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.469196027 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 119.7536178620 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 Tue Nov 10 15:02:19 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:02:20 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:20 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.393261350308478E-01 DIIS: error= 5.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.393261350308478E-01 IErMin= 1 ErrMin= 5.59D-04 ErrMax= 5.59D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.16D-04 MaxDP=1.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392847777780077E-01 Delta-E= -0.000041357253 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392847777780077E-01 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=7.46D-04 DE=-4.14D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392742599195657E-01 Delta-E= -0.000010517858 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392742599195657E-01 IErMin= 3 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D+00-0.763D+00 0.151D+01 Coeff: 0.250D+00-0.763D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=1.53D-04 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392738707725897E-01 Delta-E= -0.000000389147 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392738707725897E-01 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.370D+00-0.828D+00 0.158D+01 Coeff: -0.118D+00 0.370D+00-0.828D+00 0.158D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=2.92D-05 DE=-3.89D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392738602175058E-01 Delta-E= -0.000000010555 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392738602175058E-01 IErMin= 5 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-01-0.979D-01 0.223D+00-0.488D+00 0.133D+01 Coeff: 0.312D-01-0.979D-01 0.223D+00-0.488D+00 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=4.18D-06 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392738599782092E-01 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392738599782092E-01 IErMin= 6 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.465D-01-0.106D+00 0.241D+00-0.826D+00 0.166D+01 Coeff: -0.148D-01 0.465D-01-0.106D+00 0.241D+00-0.826D+00 0.166D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=2.90D-06 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392738599274765E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392738599274765E-01 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 4.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-02-0.131D-01 0.302D-01-0.713D-01 0.297D+00-0.101D+01 Coeff-Com: 0.176D+01 Coeff: 0.416D-02-0.131D-01 0.302D-01-0.713D-01 0.297D+00-0.101D+01 Coeff: 0.176D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=1.70D-06 DE=-5.07D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392738599151414E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392738599151414E-01 IErMin= 8 ErrMin= 5.11D-08 ErrMax= 5.11D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-03-0.173D-02 0.383D-02-0.707D-02-0.116D-02 0.209D+00 Coeff-Com: -0.885D+00 0.168D+01 Coeff: 0.555D-03-0.173D-02 0.383D-02-0.707D-02-0.116D-02 0.209D+00 Coeff: -0.885D+00 0.168D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=6.71D-07 DE=-1.23D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392738599131377E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392738599131377E-01 IErMin= 9 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 8.58D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-03 0.175D-02-0.397D-02 0.839D-02-0.218D-01-0.396D-02 Coeff-Com: 0.219D+00-0.727D+00 0.153D+01 Coeff: -0.558D-03 0.175D-02-0.397D-02 0.839D-02-0.218D-01-0.396D-02 Coeff: 0.219D+00-0.727D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.57D-07 DE=-2.00D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392738599132372E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.29D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.392738599131377E-01 IErMin=10 ErrMin= 2.29D-09 ErrMax= 2.29D-09 EMaxC= 1.00D-01 BMatC= 4.80D-16 BMatP= 8.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.569D-03 0.130D-02-0.277D-02 0.744D-02-0.764D-03 Coeff-Com: -0.668D-01 0.242D+00-0.648D+00 0.147D+01 Coeff: 0.181D-03-0.569D-03 0.130D-02-0.277D-02 0.744D-02-0.764D-03 Coeff: -0.668D-01 0.242D+00-0.648D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=2.59D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=3.85D-09 MaxDP=2.59D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392738599132E-01 A.U. after 11 cycles Convg = 0.3848D-08 -V/T = 1.0008 KE=-4.958826864703D+01 PE=-1.690138264261D+02 EE= 9.888775107105D+01 Leave Link 502 at Tue Nov 10 15:02:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:02:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:02:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:02:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.86519330D-02 2.24677431D-02-6.11237048D-02 Cartesian Forces: Max 0.028834137 RMS 0.007232892 Leave Link 716 at Tue Nov 10 15:02:21 2009, MaxMem= 104857600 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: 0.039273859913 ONIOM: gridpoint 2 method: high system: model energy: -230.774792544626 ONIOM: gridpoint 3 method: low system: real energy: -0.049770661979 ONIOM: extrapolated energy = -230.863837066519 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.96974616D-02 9.66693370D-03-2.93066587D-02 ONIOM: Dipole moment (Debye): X= 0.0501 Y= 0.0246 Z= -0.0745 Tot= 0.0931 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:02:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.96974616D-02 9.66693370D-03-2.93066587D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192007 -0.000467476 -0.000046549 2 1 -0.000074450 0.000013653 0.000028549 3 1 0.000090755 -0.000002209 -0.000041361 4 6 0.000332352 0.000657740 -0.000246156 5 1 0.000126163 -0.000160508 -0.000096123 6 1 0.000033970 0.000141970 -0.000067679 7 6 0.000110767 0.000032663 0.000057468 8 1 -0.000112264 0.000146454 0.000054497 9 1 0.000007674 0.000065210 0.000244324 10 6 -0.000107929 -0.000284421 0.000175858 11 1 -0.000300497 -0.000298908 -0.000410193 12 1 0.000021478 -0.000124680 -0.000049144 13 6 -0.000445852 -0.000098859 0.000462161 14 1 -0.000128099 -0.000046927 -0.000079967 15 1 -0.000060567 0.000101686 -0.000176974 16 6 0.000376990 0.000118787 -0.000128431 17 1 -0.000318380 0.000103288 0.000238600 18 1 0.000083490 0.000193648 -0.000195033 19 6 0.000628165 0.000228972 -0.000019116 20 1 -0.000160139 0.000080067 0.000745507 21 1 -0.000044217 0.000278713 0.000071505 22 6 -0.000630918 -0.000943311 -0.000557494 23 1 -0.000039692 0.000062450 0.000000304 24 1 -0.000038556 0.000096541 -0.000109610 25 6 0.000495062 -0.000474772 -0.000126886 26 1 -0.000254558 0.000081971 0.000204912 27 1 0.000091442 0.000065446 0.000069190 28 6 0.000961365 0.000882411 0.001359931 29 1 0.000231992 -0.000046174 0.000123115 30 1 0.000099237 -0.000413687 -0.000294022 31 6 -0.001214687 0.000314849 -0.000506836 32 6 0.000225685 -0.000180388 -0.000445016 33 6 0.000009107 -0.000108950 -0.000097937 34 6 0.000006366 -0.000119633 -0.000027133 35 1 -0.000021235 0.000003384 -0.000010722 36 6 -0.000047317 -0.000063305 -0.000278203 37 1 0.000010193 -0.000041287 0.000042321 38 6 0.000294723 0.000245992 0.000177667 39 1 -0.000023836 -0.000006416 -0.000006522 40 1 -0.000021774 -0.000033986 -0.000038804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359931 RMS 0.000318253 Leave Link 716 at Tue Nov 10 15:02:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001735010 RMS 0.000232206 Search for a local minimum. Step number 30 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23221D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -7.09D-05 DEPred=-8.50D-05 R= 8.33D-01 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.5227D+00 4.7791D-01 Trust test= 8.33D-01 RLast= 1.59D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00114 0.00169 0.00240 0.00357 0.00376 Eigenvalues --- 0.00616 0.01012 0.01136 0.01607 0.01700 Eigenvalues --- 0.01855 0.01882 0.01949 0.02031 0.02304 Eigenvalues --- 0.02354 0.02428 0.02645 0.03247 0.03482 Eigenvalues --- 0.03594 0.03602 0.03970 0.04198 0.04561 Eigenvalues --- 0.04615 0.04700 0.04713 0.04819 0.04846 Eigenvalues --- 0.04952 0.05012 0.05193 0.05555 0.05951 Eigenvalues --- 0.06369 0.06959 0.07153 0.08038 0.08102 Eigenvalues --- 0.08198 0.08398 0.08510 0.08592 0.08722 Eigenvalues --- 0.08915 0.09256 0.09536 0.09746 0.10325 Eigenvalues --- 0.11593 0.11964 0.12177 0.12437 0.12528 Eigenvalues --- 0.12664 0.13386 0.14056 0.15904 0.15991 Eigenvalues --- 0.15999 0.16023 0.16526 0.19140 0.20775 Eigenvalues --- 0.20931 0.21615 0.22245 0.22440 0.22981 Eigenvalues --- 0.23951 0.24377 0.24755 0.27101 0.28274 Eigenvalues --- 0.28503 0.29018 0.30351 0.31515 0.32063 Eigenvalues --- 0.33748 0.35666 0.36062 0.36796 0.36809 Eigenvalues --- 0.37047 0.37121 0.37173 0.37207 0.37223 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37233 Eigenvalues --- 0.37236 0.37261 0.37283 0.37297 0.37330 Eigenvalues --- 0.37379 0.37527 0.37901 0.38814 0.39310 Eigenvalues --- 0.40782 0.41779 0.44701 0.45995 0.46954 Eigenvalues --- 0.48116 0.50037 0.52068 0.597791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-2.32451771D-05. DIIS coeffs: 0.86989 0.16259 -0.03248 Iteration 1 RMS(Cart)= 0.00767002 RMS(Int)= 0.00003102 Iteration 2 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12448 -0.00001 0.00019 -0.00058 -0.00039 2.12408 R2 2.12566 -0.00010 -0.00012 0.00048 0.00036 2.12602 R3 2.87692 0.00018 0.00014 -0.00005 0.00008 2.87700 R4 2.78405 0.00044 -0.00021 0.00167 0.00145 2.78550 R5 2.12124 -0.00019 -0.00003 0.00005 0.00002 2.12126 R6 2.12139 -0.00001 -0.00013 0.00007 -0.00007 2.12133 R7 2.87018 -0.00087 -0.00029 -0.00230 -0.00258 2.86760 R8 2.12174 -0.00016 -0.00008 -0.00027 -0.00035 2.12138 R9 2.12028 -0.00024 0.00006 -0.00124 -0.00117 2.11911 R10 2.86590 -0.00091 -0.00026 -0.00100 -0.00125 2.86465 R11 2.12669 -0.00044 0.00008 -0.00218 -0.00210 2.12459 R12 2.11991 -0.00010 0.00010 -0.00040 -0.00030 2.11961 R13 2.86745 -0.00056 -0.00089 -0.00068 -0.00157 2.86588 R14 2.11889 0.00004 0.00038 0.00005 0.00042 2.11931 R15 2.12037 -0.00008 -0.00009 -0.00041 -0.00050 2.11987 R16 2.87014 0.00029 -0.00017 0.00149 0.00133 2.87147 R17 2.12040 -0.00038 0.00030 -0.00177 -0.00147 2.11893 R18 2.11980 0.00008 0.00020 0.00018 0.00038 2.12019 R19 2.86513 0.00027 0.00005 0.00128 0.00134 2.86648 R20 2.12445 0.00026 0.00021 -0.00010 0.00012 2.12457 R21 2.12078 -0.00024 0.00015 -0.00081 -0.00066 2.12012 R22 2.86670 -0.00097 -0.00030 -0.00164 -0.00193 2.86477 R23 2.11932 -0.00001 0.00013 -0.00071 -0.00058 2.11874 R24 2.12056 0.00007 -0.00005 0.00054 0.00049 2.12106 R25 2.86872 0.00007 0.00039 0.00046 0.00085 2.86957 R26 2.12144 -0.00018 0.00031 -0.00100 -0.00070 2.12075 R27 2.12115 0.00013 0.00013 0.00041 0.00054 2.12169 R28 2.87686 -0.00004 -0.00025 0.00212 0.00188 2.87874 R29 2.12534 0.00015 0.00022 0.00049 0.00070 2.12604 R30 2.12609 -0.00051 0.00053 -0.00223 -0.00170 2.12439 R31 2.78133 0.00174 0.00072 0.00300 0.00371 2.78504 R32 2.65001 0.00046 0.00014 0.00089 0.00103 2.65105 R33 2.65114 -0.00003 0.00010 -0.00061 -0.00052 2.65062 R34 2.63484 0.00025 0.00016 0.00028 0.00044 2.63529 R35 2.03326 -0.00002 -0.00003 0.00000 -0.00003 2.03323 R36 2.63443 0.00015 -0.00006 0.00023 0.00017 2.63460 R37 2.03340 -0.00002 0.00000 -0.00005 -0.00005 2.03335 R38 2.65015 0.00017 0.00005 0.00018 0.00024 2.65039 R39 2.03335 0.00001 0.00003 -0.00009 -0.00006 2.03329 R40 2.65169 -0.00018 0.00000 -0.00023 -0.00023 2.65146 R41 2.03325 -0.00001 0.00000 0.00002 0.00003 2.03328 A1 1.86689 -0.00002 -0.00026 0.00004 -0.00022 1.86666 A2 1.89798 0.00009 0.00038 0.00110 0.00149 1.89946 A3 1.92039 0.00006 0.00054 0.00049 0.00104 1.92143 A4 1.89173 -0.00009 -0.00019 -0.00101 -0.00120 1.89053 A5 1.91373 -0.00004 -0.00021 -0.00009 -0.00029 1.91344 A6 1.97005 0.00000 -0.00027 -0.00051 -0.00081 1.96924 A7 1.90185 0.00020 -0.00028 0.00053 0.00025 1.90210 A8 1.87876 0.00022 0.00039 0.00084 0.00124 1.88000 A9 1.99031 -0.00045 0.00019 -0.00135 -0.00115 1.98916 A10 1.87043 -0.00008 -0.00030 -0.00026 -0.00056 1.86988 A11 1.91404 0.00006 -0.00016 0.00010 -0.00007 1.91397 A12 1.90449 0.00008 0.00014 0.00020 0.00033 1.90483 A13 1.91094 0.00015 0.00079 -0.00149 -0.00070 1.91024 A14 1.91013 0.00019 0.00016 0.00124 0.00139 1.91152 A15 1.95681 -0.00069 -0.00064 -0.00204 -0.00267 1.95415 A16 1.87002 -0.00006 -0.00027 0.00105 0.00078 1.87080 A17 1.91046 0.00027 -0.00023 0.00126 0.00102 1.91148 A18 1.90342 0.00016 0.00020 0.00014 0.00034 1.90376 A19 1.89762 -0.00016 0.00018 -0.00284 -0.00266 1.89496 A20 1.91068 -0.00005 -0.00016 0.00015 -0.00001 1.91067 A21 1.96871 -0.00006 0.00022 0.00025 0.00046 1.96917 A22 1.86422 0.00006 -0.00008 0.00126 0.00117 1.86540 A23 1.90983 0.00025 -0.00026 0.00140 0.00115 1.91098 A24 1.90982 -0.00002 0.00009 -0.00017 -0.00008 1.90975 A25 1.90994 -0.00023 -0.00017 -0.00050 -0.00068 1.90925 A26 1.92302 -0.00022 -0.00014 0.00052 0.00038 1.92339 A27 1.94801 0.00061 0.00037 0.00035 0.00074 1.94876 A28 1.86831 0.00003 0.00007 -0.00164 -0.00156 1.86675 A29 1.90745 -0.00022 -0.00053 0.00143 0.00090 1.90835 A30 1.90534 0.00001 0.00038 -0.00024 0.00014 1.90547 A31 1.90790 -0.00019 -0.00084 0.00161 0.00077 1.90867 A32 1.90760 -0.00004 0.00004 0.00064 0.00068 1.90828 A33 1.94779 0.00032 0.00067 -0.00150 -0.00082 1.94697 A34 1.86908 -0.00006 -0.00019 -0.00134 -0.00154 1.86754 A35 1.90863 -0.00006 -0.00017 0.00041 0.00023 1.90886 A36 1.92112 0.00001 0.00044 0.00020 0.00065 1.92176 A37 1.90809 0.00034 0.00008 0.00190 0.00197 1.91006 A38 1.90952 -0.00009 0.00005 -0.00099 -0.00094 1.90858 A39 1.96829 0.00016 -0.00071 0.00363 0.00293 1.97123 A40 1.86305 0.00016 -0.00014 0.00036 0.00022 1.86328 A41 1.90177 -0.00049 0.00137 -0.00408 -0.00272 1.89906 A42 1.91014 -0.00009 -0.00061 -0.00100 -0.00162 1.90851 A43 1.90370 -0.00011 0.00013 0.00046 0.00059 1.90429 A44 1.91285 -0.00012 -0.00115 0.00045 -0.00069 1.91216 A45 1.95112 0.00026 0.00118 0.00002 0.00118 1.95231 A46 1.87294 0.00001 -0.00016 -0.00163 -0.00179 1.87115 A47 1.91068 -0.00004 -0.00004 0.00141 0.00137 1.91205 A48 1.91088 -0.00002 -0.00002 -0.00077 -0.00079 1.91009 A49 1.91179 0.00024 0.00022 0.00144 0.00166 1.91345 A50 1.90457 0.00016 -0.00012 -0.00068 -0.00079 1.90378 A51 1.99082 -0.00045 0.00043 0.00208 0.00252 1.99334 A52 1.86883 -0.00002 -0.00044 0.00173 0.00129 1.87012 A53 1.90424 -0.00004 0.00016 -0.00504 -0.00487 1.89936 A54 1.87955 0.00014 -0.00033 0.00047 0.00013 1.87968 A55 1.89160 -0.00015 -0.00019 -0.00168 -0.00186 1.88974 A56 1.89870 0.00022 -0.00052 0.00206 0.00155 1.90025 A57 1.97183 -0.00051 0.00078 -0.00204 -0.00127 1.97056 A58 1.86594 -0.00005 -0.00030 0.00039 0.00009 1.86602 A59 1.91149 0.00040 -0.00006 0.00118 0.00113 1.91263 A60 1.92106 0.00011 0.00021 0.00019 0.00039 1.92146 A61 2.10125 0.00004 0.00031 -0.00047 -0.00015 2.10110 A62 2.10089 0.00018 -0.00012 0.00040 0.00026 2.10115 A63 2.07964 -0.00023 -0.00021 0.00008 -0.00012 2.07951 A64 2.10087 0.00004 0.00013 0.00004 0.00016 2.10103 A65 2.08984 0.00000 0.00003 -0.00040 -0.00037 2.08948 A66 2.09120 -0.00003 -0.00016 0.00038 0.00022 2.09142 A67 2.10062 0.00014 0.00013 -0.00019 -0.00006 2.10056 A68 2.09376 -0.00011 -0.00005 -0.00025 -0.00030 2.09346 A69 2.08810 -0.00002 -0.00007 0.00046 0.00039 2.08849 A70 2.10105 -0.00001 -0.00004 -0.00033 -0.00037 2.10068 A71 2.08787 0.00003 -0.00007 0.00034 0.00027 2.08814 A72 2.09360 -0.00002 0.00009 0.00004 0.00012 2.09372 A73 2.10090 0.00012 0.00007 0.00035 0.00042 2.10132 A74 2.09084 0.00000 -0.00013 0.00030 0.00017 2.09101 A75 2.09025 -0.00012 0.00004 -0.00063 -0.00059 2.08966 A76 2.10073 0.00035 0.00010 0.00144 0.00155 2.10228 A77 2.10169 -0.00030 -0.00011 -0.00142 -0.00155 2.10014 A78 2.07922 -0.00005 -0.00006 0.00012 0.00006 2.07929 D1 2.94273 0.00004 0.00058 0.00163 0.00222 2.94495 D2 0.91983 -0.00008 0.00087 0.00121 0.00208 0.92191 D3 -1.19572 -0.00005 0.00029 0.00122 0.00152 -1.19420 D4 0.91909 0.00006 0.00079 0.00155 0.00234 0.92142 D5 -1.10381 -0.00006 0.00107 0.00113 0.00220 -1.10162 D6 3.06382 -0.00003 0.00050 0.00114 0.00163 3.06546 D7 -1.20424 0.00018 0.00136 0.00270 0.00406 -1.20018 D8 3.05604 0.00005 0.00165 0.00228 0.00393 3.05997 D9 0.94049 0.00008 0.00107 0.00229 0.00336 0.94385 D10 0.18623 -0.00005 0.00154 0.00025 0.00180 0.18803 D11 -3.01557 0.00004 0.00021 0.00291 0.00312 -3.01246 D12 2.23495 -0.00006 0.00143 0.00054 0.00197 2.23692 D13 -0.96685 0.00003 0.00009 0.00320 0.00329 -0.96356 D14 -1.93737 -0.00020 0.00086 -0.00116 -0.00030 -1.93768 D15 1.14401 -0.00011 -0.00048 0.00150 0.00101 1.14502 D16 0.40540 -0.00005 -0.00084 0.00880 0.00796 0.41336 D17 2.45029 0.00007 -0.00062 0.00991 0.00930 2.45958 D18 -1.71849 -0.00004 -0.00068 0.00960 0.00893 -1.70956 D19 2.54348 -0.00007 -0.00120 0.00861 0.00742 2.55090 D20 -1.69482 0.00006 -0.00098 0.00973 0.00875 -1.68607 D21 0.41959 -0.00005 -0.00103 0.00941 0.00839 0.42798 D22 -1.69581 -0.00009 -0.00157 0.00847 0.00690 -1.68890 D23 0.34908 0.00004 -0.00135 0.00959 0.00824 0.35732 D24 2.46349 -0.00008 -0.00140 0.00928 0.00787 2.47136 D25 0.89475 -0.00006 0.00233 0.00069 0.00302 0.89777 D26 -1.13588 -0.00001 0.00242 0.00069 0.00312 -1.13276 D27 3.01640 0.00010 0.00227 0.00063 0.00291 3.01931 D28 -1.22942 0.00002 0.00191 0.00306 0.00498 -1.22444 D29 3.02314 0.00007 0.00200 0.00307 0.00507 3.02822 D30 0.89223 0.00018 0.00186 0.00301 0.00487 0.89710 D31 3.01302 -0.00015 0.00226 0.00101 0.00327 3.01629 D32 0.98239 -0.00010 0.00235 0.00102 0.00337 0.98576 D33 -1.14852 0.00001 0.00220 0.00096 0.00316 -1.14535 D34 1.58779 -0.00018 0.00207 -0.01728 -0.01521 1.57258 D35 -0.46195 0.00006 0.00217 -0.01529 -0.01312 -0.47507 D36 -2.58180 -0.00021 0.00153 -0.01559 -0.01406 -2.59586 D37 -2.58068 -0.00025 0.00227 -0.01975 -0.01748 -2.59816 D38 1.65277 -0.00002 0.00236 -0.01776 -0.01539 1.63738 D39 -0.46708 -0.00029 0.00173 -0.01806 -0.01633 -0.48341 D40 -0.54360 -0.00005 0.00207 -0.01752 -0.01545 -0.55905 D41 -2.59334 0.00019 0.00216 -0.01554 -0.01337 -2.60670 D42 1.56999 -0.00009 0.00153 -0.01583 -0.01430 1.55569 D43 -2.75024 0.00009 -0.00432 0.00045 -0.00387 -2.75411 D44 -0.70969 -0.00011 -0.00501 0.00012 -0.00489 -0.71458 D45 1.41938 0.00008 -0.00398 -0.00017 -0.00415 1.41524 D46 -0.63520 0.00004 -0.00466 0.00102 -0.00364 -0.63884 D47 1.40535 -0.00016 -0.00535 0.00069 -0.00466 1.40069 D48 -2.74876 0.00003 -0.00432 0.00039 -0.00392 -2.75268 D49 1.40288 -0.00004 -0.00465 -0.00027 -0.00493 1.39795 D50 -2.83976 -0.00024 -0.00534 -0.00060 -0.00595 -2.84571 D51 -0.71069 -0.00005 -0.00431 -0.00090 -0.00521 -0.71589 D52 -0.50499 -0.00037 -0.00011 -0.00359 -0.00371 -0.50870 D53 1.52951 -0.00004 -0.00021 -0.00264 -0.00285 1.52666 D54 -2.62348 -0.00011 -0.00144 -0.00216 -0.00361 -2.62709 D55 -2.61812 -0.00031 0.00062 -0.00492 -0.00430 -2.62242 D56 -0.58362 0.00002 0.00052 -0.00397 -0.00344 -0.58707 D57 1.54657 -0.00004 -0.00070 -0.00349 -0.00420 1.54237 D58 1.61628 -0.00021 0.00069 -0.00365 -0.00295 1.61333 D59 -2.63240 0.00013 0.00060 -0.00269 -0.00210 -2.63450 D60 -0.50221 0.00006 -0.00063 -0.00222 -0.00285 -0.50507 D61 -1.14461 0.00012 0.00043 -0.00482 -0.00439 -1.14900 D62 0.90117 0.00000 -0.00034 -0.00626 -0.00659 0.89457 D63 3.02312 0.00007 -0.00038 -0.00691 -0.00728 3.01584 D64 3.01650 -0.00008 -0.00016 -0.00675 -0.00692 3.00958 D65 -1.22091 -0.00020 -0.00093 -0.00820 -0.00913 -1.23004 D66 0.90104 -0.00013 -0.00096 -0.00885 -0.00981 0.89123 D67 0.98523 0.00006 -0.00042 -0.00433 -0.00476 0.98047 D68 3.03101 -0.00006 -0.00119 -0.00577 -0.00697 3.02404 D69 -1.13022 0.00001 -0.00123 -0.00642 -0.00765 -1.13787 D70 0.44734 -0.00017 0.00420 -0.00054 0.00366 0.45100 D71 2.48807 0.00003 0.00373 0.00196 0.00570 2.49377 D72 -1.69251 0.00002 0.00352 0.00346 0.00697 -1.68553 D73 -1.66407 -0.00018 0.00330 -0.00209 0.00121 -1.66286 D74 0.37667 0.00002 0.00283 0.00041 0.00324 0.37991 D75 2.47928 0.00001 0.00261 0.00191 0.00452 2.48379 D76 2.57042 -0.00016 0.00352 -0.00049 0.00303 2.57346 D77 -1.67203 0.00004 0.00305 0.00202 0.00507 -1.66696 D78 0.43058 0.00003 0.00284 0.00351 0.00635 0.43693 D79 3.07040 -0.00003 0.00011 0.00323 0.00333 3.07373 D80 -1.18996 -0.00006 -0.00062 0.00388 0.00325 -1.18670 D81 0.94883 -0.00010 -0.00020 0.00423 0.00402 0.95285 D82 0.92643 0.00000 -0.00061 0.00370 0.00309 0.92953 D83 2.94927 -0.00002 -0.00134 0.00435 0.00302 2.95228 D84 -1.19513 -0.00006 -0.00092 0.00470 0.00378 -1.19135 D85 -1.09625 -0.00002 0.00000 0.00404 0.00404 -1.09220 D86 0.92658 -0.00005 -0.00072 0.00469 0.00397 0.93055 D87 3.06537 -0.00009 -0.00031 0.00505 0.00474 3.07011 D88 1.17202 -0.00025 -0.00207 -0.00623 -0.00830 1.16372 D89 -1.91201 -0.00023 -0.00162 -0.00643 -0.00805 -1.92006 D90 -0.93829 -0.00001 -0.00232 -0.00356 -0.00588 -0.94417 D91 2.26087 0.00002 -0.00187 -0.00377 -0.00564 2.25524 D92 -2.98492 -0.00024 -0.00204 -0.00484 -0.00689 -2.99181 D93 0.21425 -0.00022 -0.00160 -0.00505 -0.00665 0.20760 D94 -3.01029 -0.00018 -0.00013 -0.00064 -0.00076 -3.01104 D95 0.07697 -0.00005 -0.00020 -0.00010 -0.00030 0.07667 D96 0.07443 -0.00019 -0.00056 -0.00043 -0.00098 0.07345 D97 -3.12150 -0.00006 -0.00064 0.00011 -0.00053 -3.12203 D98 3.02312 0.00016 0.00036 0.00011 0.00046 3.02359 D99 -0.07802 0.00002 -0.00006 -0.00023 -0.00030 -0.07832 D100 -0.06161 0.00018 0.00078 -0.00007 0.00071 -0.06090 D101 3.12043 0.00004 0.00036 -0.00042 -0.00005 3.12038 D102 -0.01354 0.00002 0.00025 0.00014 0.00038 -0.01315 D103 3.08885 0.00014 -0.00026 0.00138 0.00111 3.08996 D104 -3.10075 -0.00011 0.00031 -0.00037 -0.00005 -3.10080 D105 0.00164 0.00001 -0.00019 0.00087 0.00068 0.00231 D106 -0.01216 -0.00001 -0.00069 0.00087 0.00018 -0.01198 D107 -3.10099 -0.00013 -0.00013 0.00030 0.00017 -3.10082 D108 3.08912 0.00013 -0.00027 0.00120 0.00093 3.09004 D109 0.00028 0.00000 0.00028 0.00063 0.00091 0.00120 D110 3.02192 0.00023 -0.00147 0.00323 0.00176 3.02368 D111 -0.06023 0.00015 -0.00015 0.00066 0.00051 -0.05972 D112 -0.08034 0.00011 -0.00096 0.00199 0.00103 -0.07931 D113 3.12070 0.00002 0.00037 -0.00059 -0.00022 3.12047 D114 -3.00907 -0.00025 0.00168 -0.00381 -0.00212 -3.01119 D115 0.07304 -0.00015 0.00037 -0.00114 -0.00077 0.07228 D116 0.07978 -0.00012 0.00113 -0.00322 -0.00209 0.07769 D117 -3.12129 -0.00002 -0.00019 -0.00055 -0.00074 -3.12202 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.045574 0.001800 NO RMS Displacement 0.007670 0.001200 NO Predicted change in Energy=-2.909065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:02:21 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.410505 1.552490 1.755553 2 1 0 -0.513107 0.478397 1.440578 3 1 0 -1.377822 1.842797 2.251277 4 6 0 -0.232112 2.414058 0.513089 5 1 0 -0.336158 3.494337 0.799845 6 1 0 -1.073337 2.176284 -0.191143 7 6 0 1.089794 2.200298 -0.200760 8 1 0 1.489178 1.181407 0.049350 9 1 0 0.925742 2.228893 -1.309710 10 6 0 2.114169 3.252342 0.175853 11 1 0 2.175109 3.307602 1.297124 12 1 0 1.766794 4.257245 -0.181347 13 6 0 3.490357 2.963355 -0.392078 14 1 0 3.584968 3.443171 -1.401318 15 1 0 3.624115 1.859539 -0.540762 16 6 0 4.592232 3.481680 0.516844 17 1 0 5.530136 3.625242 -0.080662 18 1 0 4.300828 4.488524 0.917007 19 6 0 4.866471 2.524957 1.661562 20 1 0 3.925938 1.962472 1.912564 21 1 0 5.622256 1.762441 1.335892 22 6 0 5.365248 3.225058 2.910260 23 1 0 6.372338 3.672093 2.702921 24 1 0 4.673560 4.070362 3.168799 25 6 0 5.464421 2.274271 4.090110 26 1 0 5.610856 1.225661 3.718062 27 1 0 6.369541 2.538773 4.699506 28 6 0 4.256822 2.302400 5.018303 29 1 0 4.401954 1.516259 5.809922 30 1 0 4.225936 3.295106 5.544949 31 6 0 2.985196 2.063946 4.312514 32 6 0 2.718894 0.814531 3.732771 33 6 0 2.056861 3.103173 4.152428 34 6 0 1.590014 0.633786 2.934220 35 1 0 3.415982 0.005693 3.865025 36 6 0 0.920554 2.917891 3.366179 37 1 0 2.238775 4.060826 4.608046 38 6 0 0.699758 1.695049 2.714586 39 1 0 1.422477 -0.315740 2.456677 40 1 0 0.233512 3.732714 3.218750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124017 0.000000 3 H 1.125043 1.807361 0.000000 4 C 1.522445 2.164712 2.158770 0.000000 5 H 2.165565 3.088324 2.432962 1.122523 0.000000 6 H 2.148974 2.420577 2.483816 1.122558 1.806309 7 C 2.549061 2.868488 3.497059 1.517469 2.170043 8 H 2.580238 2.537495 3.674998 2.167331 3.040517 9 H 3.411585 3.563510 4.258650 2.167373 2.764771 10 C 3.429129 4.024534 4.299790 2.514256 2.540084 11 H 3.158477 3.905315 3.959720 2.684743 2.566831 12 H 3.975917 4.701945 4.651433 2.806280 2.442780 13 C 4.671143 5.055825 5.651737 3.870120 4.042875 14 H 5.431787 5.801765 6.366469 4.392508 4.496995 15 H 4.652472 4.790601 5.728450 4.035912 4.489271 16 C 5.503049 5.994787 6.429287 4.941065 4.936525 17 H 6.554326 6.981231 7.505659 5.918024 5.933450 18 H 5.614278 6.287227 6.405249 5.001411 4.743815 19 C 5.366657 5.759957 6.309065 5.227508 5.361866 20 H 4.358609 4.704292 5.315911 4.410424 4.663713 21 H 6.050984 6.269163 7.060133 5.947709 6.228122 22 C 6.122920 6.652756 6.914759 6.142849 6.085425 23 H 7.169183 7.694320 7.975919 7.070841 6.975473 24 H 5.846765 6.541443 6.513303 5.819086 5.571447 25 C 6.362851 6.780562 7.098151 6.727935 6.779463 26 H 6.341534 6.576341 7.167561 6.769374 7.002133 27 H 7.457119 7.889017 8.154743 7.818149 7.815808 28 C 5.743853 6.235329 6.294194 6.360814 6.349139 29 H 6.292772 6.657788 6.795321 7.094861 7.173797 30 H 6.236410 6.873008 6.660298 6.780122 6.585469 31 C 4.281404 4.795843 4.830479 4.990920 5.041453 32 C 3.774535 3.976552 4.476074 4.651159 5.011663 33 C 3.773264 4.565996 4.123101 4.354201 4.137555 34 C 2.497068 2.584227 3.276609 3.514454 4.055668 35 H 4.635133 4.641027 5.381420 5.508565 5.970303 36 C 2.496028 3.422639 2.771528 3.118110 2.915079 37 H 4.631106 5.517201 4.853223 5.058241 4.631801 38 C 1.474025 2.138780 2.133734 2.496387 2.824322 39 H 2.709553 2.325853 3.541630 3.737244 4.511604 40 H 2.703531 3.782845 2.665367 3.045696 2.496488 6 7 8 9 10 6 H 0.000000 7 C 2.163285 0.000000 8 H 2.759365 1.122587 0.000000 9 H 2.291348 1.121383 1.806027 0.000000 10 C 3.384195 1.515908 2.166885 2.160255 0.000000 11 H 3.747962 2.155849 2.558935 3.085468 1.124284 12 H 3.520914 2.165580 3.096946 2.468761 1.121647 13 C 4.635424 2.526175 2.715680 2.821123 1.516559 14 H 4.976879 3.035122 3.407690 2.924782 2.164979 15 H 4.721082 2.579632 2.316474 2.830004 2.175632 16 C 5.856959 3.797890 3.890855 4.283564 2.511905 17 H 6.761474 4.664925 4.724254 4.965964 3.445821 18 H 5.954502 4.098307 4.426651 4.631999 2.618957 19 C 6.231806 4.223380 3.976238 4.944235 3.211166 20 H 5.428079 3.544914 3.165348 4.410806 2.821779 21 H 6.879975 4.805854 4.367508 5.410548 3.983989 22 C 7.223157 5.385916 5.233091 6.205619 4.248205 23 H 8.127184 6.205064 6.090174 6.917330 4.969333 24 H 6.921240 5.262551 5.311997 6.123250 4.022110 25 C 7.815433 6.128164 5.772750 7.054057 5.244256 26 H 7.801538 6.061938 5.518119 6.945161 5.374151 27 H 8.913263 7.211303 6.876361 8.114287 6.251464 28 C 7.454182 6.105663 5.797153 7.151591 5.379840 29 H 8.150289 6.896855 6.463790 7.954939 6.323818 30 H 7.889030 6.636804 6.493010 7.682086 5.769626 31 C 6.063599 4.897018 4.603424 5.989822 4.391234 32 C 5.624277 4.477386 3.900563 5.535561 4.354341 33 C 5.433587 4.549796 4.566257 5.646127 3.979784 34 C 4.386414 3.540096 2.938117 4.582201 3.839291 35 H 6.427904 5.172819 4.433312 6.158068 5.083841 36 C 4.144891 3.642340 3.786828 4.726382 3.422682 37 H 6.128115 5.282645 5.443773 6.332445 4.507051 38 C 3.437835 2.984401 2.826747 4.065836 3.297103 39 H 4.410240 3.674656 2.835687 4.572480 4.290897 40 H 3.969597 3.843770 4.258047 4.821578 3.609273 11 12 13 14 15 11 H 0.000000 12 H 1.804001 0.000000 13 C 2.168359 2.165462 0.000000 14 H 3.047568 2.335980 1.121490 0.000000 15 H 2.752150 3.054147 1.121788 1.802770 0.000000 16 C 2.545903 3.011988 1.519515 2.166889 2.164976 17 H 3.640795 3.817369 2.166973 2.358169 2.638620 18 H 2.461249 2.771498 2.167189 2.641940 3.081330 19 C 2.826443 4.000642 2.510641 3.444793 2.614662 20 H 2.292061 3.783167 2.550073 3.645620 2.473964 21 H 3.777810 4.836388 2.995508 3.803644 2.742959 22 C 3.575753 4.855133 3.806460 4.669762 4.099480 23 H 4.441380 5.465569 4.288023 4.966550 4.621641 24 H 3.213600 4.439335 3.912196 4.739659 4.444087 25 C 4.437129 5.987485 4.945884 5.920680 5.000370 26 H 4.690392 6.258811 4.940582 5.935455 4.741995 27 H 5.455324 6.925399 5.864656 6.766966 5.954756 28 C 4.380769 6.087530 5.504230 6.554715 5.612455 29 H 5.341637 7.095941 6.433497 7.508824 6.407344 30 H 4.716998 6.305836 5.991612 6.977348 6.281633 31 C 3.360878 5.146830 4.816358 5.908457 4.899417 32 C 3.527532 5.298972 4.714550 5.832556 4.491609 33 C 2.865054 4.494177 4.767283 5.770165 5.101857 34 C 3.189312 4.781994 4.483575 5.537993 4.208982 35 H 4.363082 6.096610 5.184228 6.291199 4.784456 36 C 2.450872 3.885220 4.553070 5.486715 4.867601 37 H 3.396116 4.816600 5.269927 6.189199 5.768453 38 C 2.605031 4.011215 4.364333 5.321751 4.379066 39 H 3.878095 5.290550 4.810821 5.804300 4.308560 40 H 2.764628 3.766531 4.923112 5.714991 5.398046 16 17 18 19 20 16 C 0.000000 17 H 1.121288 0.000000 18 H 1.121954 1.803273 0.000000 19 C 1.516873 2.164814 2.174835 0.000000 20 H 2.167943 3.051426 2.740915 1.124275 0.000000 21 H 2.165080 2.342036 3.058294 1.121919 1.802792 22 C 2.528211 3.022076 2.588898 1.515970 2.158966 23 H 2.825592 2.908579 2.854330 2.160552 3.087449 24 H 2.717725 3.389815 2.320421 2.167315 2.565202 25 C 3.871276 4.384607 4.040476 2.513610 2.684372 26 H 4.046606 4.493864 4.495371 2.543909 2.577143 27 H 4.641397 4.973431 4.731638 3.389471 3.751048 28 C 4.665441 5.419472 4.647764 3.418906 3.141759 29 H 5.649404 6.357639 5.725836 4.294431 3.951594 30 H 5.044881 5.784239 4.779927 4.010500 3.880738 31 C 4.358859 5.311719 4.374807 3.283181 2.579739 32 C 4.578785 5.508670 4.891755 3.439121 2.467362 33 C 4.448466 5.500476 4.174031 3.799034 3.132353 34 C 4.792444 5.793347 5.126077 3.991410 2.875017 35 H 4.967532 5.756668 5.437788 3.647721 2.810898 36 C 4.681643 5.799077 4.459998 4.316292 3.472485 37 H 4.755219 5.745152 4.249560 4.236207 3.809886 38 C 4.813884 5.905219 4.899235 4.377112 3.335115 39 H 5.313257 6.232358 5.808308 4.534630 3.428356 40 H 5.134370 6.241145 4.734167 5.034662 4.298126 21 22 23 24 25 21 H 0.000000 22 C 2.164240 0.000000 23 H 2.465393 1.121187 0.000000 24 H 3.096138 1.122414 1.805964 0.000000 25 C 2.805815 1.518511 2.168528 2.167998 0.000000 26 H 2.441926 2.170359 2.755975 3.045084 1.122250 27 H 3.532000 2.163560 2.295817 2.750487 1.122750 28 C 3.964357 2.554164 3.422348 2.592301 1.523361 29 H 4.643995 3.500852 4.264210 3.684120 2.158974 30 H 4.692007 2.871328 3.581380 2.539189 2.166219 31 C 3.988142 2.996523 4.080400 2.860832 2.498051 32 C 3.882406 3.672922 4.751201 3.839169 3.129927 33 C 4.737350 3.535996 4.587819 2.958056 3.507482 34 C 4.481907 4.579045 5.670576 4.623130 4.363289 35 H 3.788183 3.882722 4.851085 4.311353 3.064835 36 C 5.250060 4.478562 5.543526 3.930929 4.645971 37 H 5.238083 3.654562 4.568037 2.828375 3.723551 38 C 5.112371 4.913860 6.007247 4.651830 4.992953 39 H 4.818002 5.318687 6.361178 5.505865 5.070855 40 H 6.038683 5.166004 6.160758 4.453148 5.499884 26 27 28 29 30 26 H 0.000000 27 H 1.806404 0.000000 28 C 2.164117 2.149671 0.000000 29 H 2.433468 2.479910 1.125052 0.000000 30 H 3.088385 2.425253 1.124177 1.807066 0.000000 31 C 2.819608 3.439333 1.473781 2.132931 2.138711 32 C 2.921076 4.151482 2.496311 2.763994 3.421756 33 C 4.042847 4.383726 2.496158 3.281013 2.584732 34 C 4.139069 5.439585 3.773532 4.117696 4.565809 35 H 2.515431 3.979493 2.704058 2.652654 3.781323 36 C 4.998639 5.622539 3.773463 4.478459 3.976792 37 H 4.494571 4.403208 2.707930 3.549461 2.326570 38 C 5.034499 6.066153 4.281202 4.829009 4.796360 39 H 4.637837 6.136120 4.631426 4.845385 5.516794 40 H 5.954028 6.424094 4.633704 5.385420 4.641352 31 32 33 34 35 31 C 0.000000 32 C 1.402875 0.000000 33 C 1.402650 2.419150 0.000000 34 C 2.427259 1.394534 2.792821 0.000000 35 H 2.149937 1.075937 3.394731 2.143608 0.000000 36 C 2.426420 2.791513 1.394169 2.419070 3.867416 37 H 2.152211 3.396329 1.076001 3.868745 4.287424 38 C 2.812950 2.426711 2.427330 1.402524 3.399310 39 H 3.398401 2.141642 3.868718 1.075972 2.461875 40 H 3.398951 3.867446 2.143053 3.394762 4.943326 36 37 38 39 40 36 C 0.000000 37 H 2.141550 0.000000 38 C 1.403092 3.398627 0.000000 39 H 3.396394 4.944599 2.152234 0.000000 40 H 1.075964 2.461479 2.150266 4.287700 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): 0.7052998 0.4780667 0.3306646 Leave Link 202 at Tue Nov 10 15:02:22 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:22 2009, MaxMem= 104857600 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= 556.325056602 ECS= 6.589521004 EG= 0.701999618 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.616577223 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 651.0564287314 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 Tue Nov 10 15:02:22 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:23 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:02:23 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:23 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.495593319577665E-01 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.495593319577665E-01 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 6.47D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-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-04 MaxDP=3.24D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.497960675041895E-01 Delta-E= -0.000236735546 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.497960675041895E-01 IErMin= 2 ErrMin= 5.99D-04 ErrMax= 5.99D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 6.47D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03 Coeff-Com: -0.591D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.33D-03 DE=-2.37D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498492035634399E-01 Delta-E= -0.000053136059 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498492035634399E-01 IErMin= 3 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00-0.576D+00 0.139D+01 Coeff: 0.182D+00-0.576D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.57D-04 DE=-5.31D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498503463210227E-01 Delta-E= -0.000001142758 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498503463210227E-01 IErMin= 4 ErrMin= 8.52D-06 ErrMax= 8.52D-06 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.226D+00-0.609D+00 0.145D+01 Coeff: -0.701D-01 0.226D+00-0.609D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.95D-05 DE=-1.14D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498503754633930E-01 Delta-E= -0.000000029142 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498503754633930E-01 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.699D-01 0.194D+00-0.613D+00 0.147D+01 Coeff: 0.216D-01-0.699D-01 0.194D+00-0.613D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=1.60D-05 DE=-2.91D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498503777214410E-01 Delta-E= -0.000000002258 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498503777214410E-01 IErMin= 6 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-02 0.243D-01-0.675D-01 0.232D+00-0.738D+00 0.156D+01 Coeff: -0.750D-02 0.243D-01-0.675D-01 0.232D+00-0.738D+00 0.156D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=7.05D-06 DE=-2.26D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498503780580677E-01 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498503780580677E-01 IErMin= 7 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.135D-02 0.388D-02-0.227D-01 0.149D+00-0.768D+00 Coeff-Com: 0.164D+01 Coeff: 0.420D-03-0.135D-02 0.388D-02-0.227D-01 0.149D+00-0.768D+00 Coeff: 0.164D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.90D-06 DE=-3.37D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498503781529962E-01 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498503781529962E-01 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.514D-03 0.149D-02-0.564D-02 0.226D-01 0.604D-02 Coeff-Com: -0.593D+00 0.157D+01 Coeff: 0.158D-03-0.514D-03 0.149D-02-0.564D-02 0.226D-01 0.604D-02 Coeff: -0.593D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.15D-06 DE=-9.49D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498503781684576E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498503781684576E-01 IErMin= 9 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.341D-04-0.127D-03 0.173D-03 0.437D-03 0.302D-01 Coeff-Com: -0.769D-01-0.183D+00 0.123D+01 Coeff: -0.101D-04 0.341D-04-0.127D-03 0.173D-03 0.437D-03 0.302D-01 Coeff: -0.769D-01-0.183D+00 0.123D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=5.22D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498503781716408E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.73D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.498503781716408E-01 IErMin=10 ErrMin= 4.73D-09 ErrMax= 4.73D-09 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.886D-04-0.235D-03 0.661D-03-0.186D-02-0.129D-02 Coeff-Com: 0.165D-01-0.413D-02-0.234D+00 0.122D+01 Coeff: -0.274D-04 0.886D-04-0.235D-03 0.661D-03-0.186D-02-0.129D-02 Coeff: 0.165D-01-0.413D-02-0.234D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=6.56D-08 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=4.66D-09 MaxDP=6.56D-08 DE=-3.18D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498503781716E-01 A.U. after 11 cycles Convg = 0.4661D-08 -V/T = 0.9997 KE=-1.436686120065D+02 PE=-1.099051095583D+03 EE= 5.916134284803D+02 Leave Link 502 at Tue Nov 10 15:02:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:02:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:02:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:02:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.26583889D-02 1.19498458D-02-3.46386609D-02 Cartesian Forces: Max 0.016964438 RMS 0.005196078 Leave Link 716 at Tue Nov 10 15:02:24 2009, MaxMem= 104857600 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 Tue Nov 10 15:02:24 2009, MaxMem= 104857600 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 203.1990439148 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 Tue Nov 10 15:02:25 2009, MaxMem= 104857600 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 5.416D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:02:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:02:25 2009, MaxMem= 104857600 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= -231.084736439441 Leave Link 401 at Tue Nov 10 15:02:26 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:02:28 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000006 CU -0.000009 UV -0.000005 TOTAL -230.774833 ITN= 1 MaxIt= 64 E= -230.7748137179 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748388908 DE=-2.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748417880 DE=-2.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748423184 DE=-5.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748424442 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748424789 DE=-3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748424894 DE=-1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7748424930 DE=-3.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748424943 ( 1) 0.9384314 ( 3)-0.1532676 ( 31)-0.1483599 ( 17) 0.1385229 ( 13)-0.1158073 ( 36)-0.1115697 ( 64)-0.1112743 ( 60)-0.0420342 ( 29)-0.0415823 ( 101)-0.0390813 ( 67) 0.0336766 ( 69)-0.0335409 ( 11)-0.0332389 ( 42) 0.0331861 ( 14)-0.0329149 ( 40)-0.0328251 ( 78) 0.0318257 ( 105) 0.0262762 ( 142) 0.0258310 ( 135) 0.0142881 ( 171) 0.0141540 ( 57) 0.0135094 ( 53)-0.0133274 ( 160) 0.0123471 ( 50) 0.0111010 ( 91)-0.0109020 ( 51)-0.0108975 ( 84) 0.0107269 ( 145)-0.0103226 ( 116)-0.0101390 ( 163)-0.0097864 ( 98) 0.0092845 ( 133) 0.0089431 ( 131)-0.0075266 ( 110) 0.0074736 ( 55) 0.0072498 ( 46)-0.0071707 ( 146) 0.0071087 ( 122) 0.0069787 ( 126)-0.0062265 ( 93) 0.0061851 ( 82)-0.0057650 ( 121) 0.0057447 ( 175)-0.0048569 ( 128)-0.0042249 ( 119) 0.0039020 ( 158) 0.0018029 ( 162) 0.0017859 ( 70)-0.0011432 ( 71) 0.0011285 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.107586D-06 0.189844D+01 3 0.118305D-07 0.960581D-08 0.189542D+01 4 0.393185D-07 -0.401349D-06 0.126986D-06 0.105972D+00 5 -0.134577D-06 0.919509D-07 -0.636896D-06 0.116402D-07 0.102845D+00 6 0.474430D-07 0.893347D-07 -0.191091D-06 -0.164962D-08 0.141408D-06 6 6 0.384658D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:02:53 2009, MaxMem= 104857600 cpu: 24.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:02:54 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432925 TIMES. Leave Link 702 at Tue Nov 10 15:02:58 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876503 KCalc= 0 KAssym= 608356 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:03:11 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.35998061D-02 1.96366646D-02-5.23430799D-02 Cartesian Forces: Max 0.012968104 RMS 0.002590676 Leave Link 716 at Tue Nov 10 15:03:11 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:11 2009, MaxMem= 104857600 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= 85.925252706 ECS= 2.332556608 EG= 0.202957707 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460767022 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 119.7451888563 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 Tue Nov 10 15:03:11 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:03:12 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392117152495644E-01 DIIS: error= 4.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392117152495644E-01 IErMin= 1 ErrMin= 4.89D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 9.06D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.93D-04 MaxDP=9.44D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.391781218900746E-01 Delta-E= -0.000033593359 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.391781218900746E-01 IErMin= 2 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 9.06D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.592D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D+00 0.159D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.56D-04 DE=-3.36D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.391698522414572E-01 Delta-E= -0.000008269649 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.391698522414572E-01 IErMin= 3 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00-0.747D+00 0.151D+01 Coeff: 0.241D+00-0.747D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=1.51D-04 DE=-8.27D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.391695340310463E-01 Delta-E= -0.000000318210 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.391695340310463E-01 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 4.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.364D+00-0.843D+00 0.159D+01 Coeff: -0.114D+00 0.364D+00-0.843D+00 0.159D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=3.58D-05 DE=-3.18D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.391695222390638E-01 Delta-E= -0.000000011792 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.391695222390638E-01 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 7.11D-11 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-01-0.133D+00 0.311D+00-0.660D+00 0.144D+01 Coeff: 0.415D-01-0.133D+00 0.311D+00-0.660D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=8.93D-06 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.391695214855048E-01 Delta-E= -0.000000000754 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.391695214855048E-01 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 7.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.132D+00-0.311D+00 0.679D+00-0.187D+01 0.241D+01 Coeff: -0.415D-01 0.132D+00-0.311D+00 0.679D+00-0.187D+01 0.241D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=8.08D-06 DE=-7.54D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.391695211846184E-01 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.391695211846184E-01 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.325D-01 0.766D-01-0.169D+00 0.511D+00-0.897D+00 Coeff-Com: 0.150D+01 Coeff: 0.101D-01-0.325D-01 0.766D-01-0.169D+00 0.511D+00-0.897D+00 Coeff: 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=2.28D-06 DE=-3.01D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.391695211668406E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.391695211668406E-01 IErMin= 8 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 8.01D-14 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.520D-02-0.123D-01 0.275D-01-0.926D-01 0.205D+00 Coeff-Com: -0.584D+00 0.145D+01 Coeff: -0.162D-02 0.520D-02-0.123D-01 0.275D-01-0.926D-01 0.205D+00 Coeff: -0.584D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=4.06D-07 DE=-1.78D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.391695211663148E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.391695211663148E-01 IErMin= 9 ErrMin= 6.40D-09 ErrMax= 6.40D-09 EMaxC= 1.00D-01 BMatC= 3.41D-15 BMatP= 8.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.161D-02 0.383D-02-0.856D-02 0.292D-01-0.646D-01 Coeff-Com: 0.188D+00-0.572D+00 0.142D+01 Coeff: 0.501D-03-0.161D-02 0.383D-02-0.856D-02 0.292D-01-0.646D-01 Coeff: 0.188D+00-0.572D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=5.17D-08 DE=-5.26D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=8.44D-09 MaxDP=5.17D-08 DE=-5.26D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.391695211663E-01 A.U. after 10 cycles Convg = 0.8440D-08 -V/T = 1.0008 KE=-4.958733155289D+01 PE=-1.690004647897D+02 EE= 9.888177700749D+01 Leave Link 502 at Tue Nov 10 15:03:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:03:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:03:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:03:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.85300312D-02 2.25278548D-02-6.03271383D-02 Cartesian Forces: Max 0.027940055 RMS 0.007159067 Leave Link 716 at Tue Nov 10 15:03:15 2009, MaxMem= 104857600 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: 0.039169521166 ONIOM: gridpoint 2 method: high system: model energy: -230.774842494334 ONIOM: gridpoint 3 method: low system: real energy: -0.049850378172 ONIOM: extrapolated energy = -230.863862393672 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.77281638D-02 9.05865560D-03-2.66546025D-02 ONIOM: Dipole moment (Debye): X= 0.0451 Y= 0.0230 Z= -0.0677 Tot= 0.0846 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:03:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.77281638D-02 9.05865560D-03-2.66546025D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012547 -0.000255939 0.000442734 2 1 0.000052961 0.000003177 -0.000008111 3 1 0.000188801 -0.000094182 0.000004609 4 6 -0.000561885 0.000530683 0.000051567 5 1 0.000032253 -0.000122728 -0.000022290 6 1 -0.000044262 0.000045775 -0.000011268 7 6 0.000482127 -0.000204192 -0.000217814 8 1 0.000080075 0.000012742 -0.000041467 9 1 -0.000086635 0.000009268 -0.000153632 10 6 0.000146769 -0.000117185 -0.000191386 11 1 0.000073716 0.000048200 0.000225599 12 1 0.000010998 0.000051320 -0.000071378 13 6 0.000340169 0.000149053 0.000350866 14 1 -0.000004448 0.000028531 0.000064690 15 1 -0.000028762 -0.000095522 -0.000041930 16 6 -0.000351137 -0.000189491 0.000453839 17 1 0.000027918 0.000020403 -0.000053411 18 1 -0.000053625 -0.000055082 -0.000154349 19 6 0.000467182 0.000030499 -0.000542071 20 1 -0.000231123 0.000138929 0.000280496 21 1 0.000061196 0.000012491 -0.000127141 22 6 -0.001043900 -0.000294530 0.000265929 23 1 0.000229527 -0.000029036 0.000076639 24 1 -0.000014059 0.000016360 -0.000024991 25 6 0.000060017 -0.000254303 0.000204879 26 1 0.000078623 0.000001568 -0.000160259 27 1 -0.000116379 0.000000580 -0.000044680 28 6 0.000150845 0.000342333 -0.000059519 29 1 -0.000018442 0.000114629 -0.000112041 30 1 0.000058886 -0.000041437 -0.000204251 31 6 0.000193690 0.000086425 0.000177772 32 6 0.000164460 0.000118802 -0.000255423 33 6 0.000076196 -0.000069306 0.000014363 34 6 0.000012899 0.000015531 0.000072776 35 1 -0.000055252 -0.000037634 -0.000010948 36 6 -0.000096315 0.000012105 -0.000112265 37 1 -0.000017018 0.000004885 -0.000001119 38 6 -0.000262118 0.000091907 -0.000072581 39 1 -0.000012030 -0.000015028 -0.000013963 40 1 -0.000004464 -0.000010599 0.000021530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043900 RMS 0.000199632 Leave Link 716 at Tue Nov 10 15:03:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000636010 RMS 0.000117376 Search for a local minimum. Step number 31 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11738D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -2.53D-05 DEPred=-2.91D-05 R= 8.71D-01 SS= 1.41D+00 RLast= 6.68D-02 DXNew= 2.5227D+00 2.0026D-01 Trust test= 8.71D-01 RLast= 6.68D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00117 0.00176 0.00240 0.00316 0.00372 Eigenvalues --- 0.00612 0.01024 0.01135 0.01606 0.01705 Eigenvalues --- 0.01878 0.01881 0.01912 0.02023 0.02308 Eigenvalues --- 0.02353 0.02431 0.02709 0.03246 0.03431 Eigenvalues --- 0.03591 0.03644 0.03972 0.04147 0.04494 Eigenvalues --- 0.04602 0.04704 0.04781 0.04824 0.04844 Eigenvalues --- 0.04976 0.04982 0.05089 0.05558 0.05965 Eigenvalues --- 0.06342 0.07124 0.07180 0.08043 0.08187 Eigenvalues --- 0.08191 0.08394 0.08528 0.08583 0.08757 Eigenvalues --- 0.08965 0.09295 0.09474 0.09602 0.10352 Eigenvalues --- 0.11960 0.12115 0.12235 0.12416 0.12435 Eigenvalues --- 0.12704 0.13386 0.14232 0.15944 0.15995 Eigenvalues --- 0.16005 0.16024 0.16796 0.19100 0.20657 Eigenvalues --- 0.20815 0.21784 0.22285 0.22697 0.23031 Eigenvalues --- 0.24076 0.24321 0.24442 0.27099 0.28482 Eigenvalues --- 0.28825 0.29795 0.30612 0.31579 0.32815 Eigenvalues --- 0.33828 0.35490 0.36533 0.36699 0.37005 Eigenvalues --- 0.37084 0.37104 0.37175 0.37210 0.37224 Eigenvalues --- 0.37226 0.37230 0.37230 0.37232 0.37234 Eigenvalues --- 0.37237 0.37263 0.37286 0.37321 0.37357 Eigenvalues --- 0.37474 0.37684 0.38039 0.38822 0.39241 Eigenvalues --- 0.41302 0.41557 0.44537 0.46043 0.47151 Eigenvalues --- 0.49706 0.50271 0.52332 0.589091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-6.41941720D-06. DIIS coeffs: 0.91264 0.11625 -0.03928 0.01039 Iteration 1 RMS(Cart)= 0.00448117 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12408 -0.00001 -0.00002 0.00021 0.00019 2.12428 R2 2.12602 -0.00018 -0.00001 -0.00005 -0.00007 2.12596 R3 2.87700 0.00035 -0.00003 0.00099 0.00095 2.87796 R4 2.78550 -0.00028 -0.00007 -0.00106 -0.00113 2.78438 R5 2.12126 -0.00013 0.00000 -0.00014 -0.00014 2.12112 R6 2.12133 0.00003 0.00003 0.00008 0.00011 2.12144 R7 2.86760 0.00064 0.00031 0.00100 0.00131 2.86891 R8 2.12138 0.00001 0.00005 0.00016 0.00021 2.12159 R9 2.11911 0.00016 0.00009 -0.00018 -0.00009 2.11902 R10 2.86465 0.00006 0.00016 0.00029 0.00045 2.86510 R11 2.12459 0.00023 0.00017 -0.00039 -0.00022 2.12437 R12 2.11961 0.00007 0.00000 0.00032 0.00032 2.11993 R13 2.86588 -0.00021 0.00036 -0.00129 -0.00093 2.86495 R14 2.11931 -0.00005 -0.00013 0.00073 0.00060 2.11991 R15 2.11987 0.00010 0.00007 -0.00003 0.00004 2.11991 R16 2.87147 -0.00049 -0.00007 -0.00117 -0.00124 2.87023 R17 2.11893 0.00005 0.00006 -0.00034 -0.00028 2.11865 R18 2.12019 -0.00009 -0.00009 0.00024 0.00016 2.12034 R19 2.86648 -0.00044 -0.00013 -0.00093 -0.00106 2.86541 R20 2.12457 0.00019 -0.00006 0.00068 0.00062 2.12519 R21 2.12012 0.00007 0.00002 -0.00003 -0.00001 2.12011 R22 2.86477 -0.00020 0.00025 -0.00077 -0.00053 2.86424 R23 2.11874 0.00018 0.00003 0.00037 0.00040 2.11914 R24 2.12106 0.00002 -0.00003 0.00009 0.00006 2.12111 R25 2.86957 -0.00043 -0.00017 0.00038 0.00021 2.86978 R26 2.12075 0.00006 -0.00002 -0.00007 -0.00009 2.12066 R27 2.12169 -0.00012 -0.00008 0.00012 0.00003 2.12172 R28 2.87874 -0.00055 -0.00010 -0.00030 -0.00040 2.87833 R29 2.12604 -0.00016 -0.00012 0.00002 -0.00010 2.12594 R30 2.12439 -0.00013 0.00001 -0.00053 -0.00052 2.12386 R31 2.78504 -0.00021 -0.00049 0.00076 0.00027 2.78532 R32 2.65105 0.00002 -0.00012 0.00045 0.00033 2.65138 R33 2.65062 0.00000 0.00002 -0.00006 -0.00004 2.65058 R34 2.63529 -0.00001 -0.00008 -0.00002 -0.00009 2.63519 R35 2.03323 -0.00001 0.00001 0.00002 0.00003 2.03325 R36 2.63460 0.00008 0.00000 0.00022 0.00022 2.63482 R37 2.03335 0.00000 0.00001 0.00000 0.00000 2.03335 R38 2.65039 0.00000 -0.00004 -0.00011 -0.00015 2.65024 R39 2.03329 0.00002 0.00000 0.00007 0.00006 2.03336 R40 2.65146 -0.00007 0.00002 -0.00014 -0.00012 2.65134 R41 2.03328 -0.00001 0.00000 0.00003 0.00003 2.03331 A1 1.86666 -0.00001 0.00009 0.00018 0.00027 1.86693 A2 1.89946 0.00006 -0.00023 0.00055 0.00032 1.89979 A3 1.92143 0.00006 -0.00022 0.00051 0.00030 1.92173 A4 1.89053 0.00008 0.00017 0.00004 0.00022 1.89075 A5 1.91344 -0.00007 0.00008 -0.00167 -0.00159 1.91186 A6 1.96924 -0.00011 0.00010 0.00038 0.00048 1.96972 A7 1.90210 0.00000 0.00005 0.00013 0.00018 1.90228 A8 1.88000 0.00009 -0.00018 0.00048 0.00030 1.88029 A9 1.98916 -0.00014 0.00001 0.00000 0.00000 1.98916 A10 1.86988 -0.00003 0.00013 -0.00058 -0.00045 1.86943 A11 1.91397 0.00006 0.00005 0.00000 0.00005 1.91403 A12 1.90483 0.00002 -0.00005 -0.00007 -0.00011 1.90471 A13 1.91024 0.00011 -0.00014 0.00041 0.00027 1.91051 A14 1.91152 -0.00002 -0.00016 0.00004 -0.00012 1.91140 A15 1.95415 -0.00012 0.00038 -0.00063 -0.00026 1.95389 A16 1.87080 -0.00002 0.00001 0.00034 0.00035 1.87115 A17 1.91148 -0.00006 -0.00003 -0.00025 -0.00028 1.91120 A18 1.90376 0.00011 -0.00007 0.00013 0.00007 1.90383 A19 1.89496 0.00002 0.00019 -0.00091 -0.00072 1.89424 A20 1.91067 -0.00003 0.00004 -0.00065 -0.00061 1.91006 A21 1.96917 0.00011 -0.00009 0.00118 0.00109 1.97026 A22 1.86540 0.00003 -0.00008 0.00084 0.00076 1.86616 A23 1.91098 -0.00008 -0.00005 0.00041 0.00036 1.91134 A24 1.90975 -0.00005 -0.00001 -0.00088 -0.00089 1.90886 A25 1.90925 -0.00003 0.00009 -0.00066 -0.00056 1.90869 A26 1.92339 0.00002 0.00000 0.00136 0.00137 1.92476 A27 1.94876 -0.00004 -0.00014 -0.00128 -0.00143 1.94733 A28 1.86675 0.00000 0.00011 -0.00050 -0.00039 1.86636 A29 1.90835 -0.00001 0.00005 -0.00031 -0.00026 1.90809 A30 1.90547 0.00005 -0.00010 0.00140 0.00130 1.90678 A31 1.90867 -0.00006 0.00013 0.00060 0.00073 1.90940 A32 1.90828 -0.00007 -0.00007 -0.00115 -0.00122 1.90707 A33 1.94697 0.00004 -0.00009 0.00023 0.00013 1.94710 A34 1.86754 0.00000 0.00017 -0.00072 -0.00055 1.86699 A35 1.90886 -0.00003 0.00001 0.00018 0.00020 1.90906 A36 1.92176 0.00012 -0.00014 0.00082 0.00068 1.92245 A37 1.91006 0.00013 -0.00016 -0.00109 -0.00126 1.90880 A38 1.90858 -0.00008 0.00006 -0.00019 -0.00013 1.90845 A39 1.97123 -0.00009 -0.00009 0.00028 0.00019 1.97142 A40 1.86328 0.00009 0.00003 0.00168 0.00171 1.86499 A41 1.89906 -0.00015 -0.00013 -0.00194 -0.00208 1.89698 A42 1.90851 0.00011 0.00030 0.00134 0.00165 1.91016 A43 1.90429 -0.00006 -0.00009 0.00063 0.00054 1.90482 A44 1.91216 0.00000 0.00033 0.00040 0.00073 1.91289 A45 1.95231 0.00019 -0.00036 -0.00064 -0.00101 1.95130 A46 1.87115 0.00006 0.00020 -0.00069 -0.00049 1.87066 A47 1.91205 -0.00022 -0.00013 -0.00036 -0.00048 1.91157 A48 1.91009 0.00003 0.00008 0.00065 0.00073 1.91082 A49 1.91345 -0.00004 -0.00022 0.00166 0.00145 1.91489 A50 1.90378 0.00017 0.00010 -0.00001 0.00010 1.90388 A51 1.99334 -0.00039 -0.00034 -0.00242 -0.00277 1.99057 A52 1.87012 -0.00004 -0.00001 0.00136 0.00134 1.87146 A53 1.89936 0.00034 0.00041 -0.00025 0.00017 1.89954 A54 1.87968 -0.00001 0.00007 -0.00015 -0.00007 1.87961 A55 1.88974 -0.00012 0.00022 -0.00016 0.00006 1.88980 A56 1.90025 0.00000 -0.00002 -0.00030 -0.00032 1.89993 A57 1.97056 0.00007 -0.00007 -0.00206 -0.00214 1.96842 A58 1.86602 0.00006 0.00007 0.00097 0.00104 1.86706 A59 1.91263 0.00003 -0.00008 0.00139 0.00131 1.91394 A60 1.92146 -0.00004 -0.00010 0.00031 0.00021 1.92167 A61 2.10110 0.00002 -0.00005 -0.00061 -0.00066 2.10044 A62 2.10115 0.00004 0.00000 0.00067 0.00067 2.10182 A63 2.07951 -0.00006 0.00006 -0.00028 -0.00022 2.07929 A64 2.10103 0.00001 -0.00004 0.00022 0.00017 2.10121 A65 2.08948 0.00006 0.00003 0.00008 0.00012 2.08959 A66 2.09142 -0.00006 0.00001 -0.00023 -0.00022 2.09120 A67 2.10056 0.00006 -0.00002 0.00016 0.00013 2.10070 A68 2.09346 -0.00001 0.00004 -0.00012 -0.00009 2.09337 A69 2.08849 -0.00004 -0.00002 -0.00003 -0.00005 2.08844 A70 2.10068 0.00004 0.00004 -0.00008 -0.00004 2.10065 A71 2.08814 -0.00001 -0.00001 -0.00006 -0.00007 2.08807 A72 2.09372 -0.00003 -0.00003 0.00008 0.00005 2.09377 A73 2.10132 -0.00003 -0.00005 -0.00002 -0.00007 2.10125 A74 2.09101 0.00001 0.00002 0.00000 0.00002 2.09102 A75 2.08966 0.00002 0.00004 0.00000 0.00004 2.08970 A76 2.10228 0.00004 -0.00016 -0.00024 -0.00039 2.10189 A77 2.10014 -0.00003 0.00016 0.00010 0.00026 2.10040 A78 2.07929 0.00000 0.00001 0.00010 0.00011 2.07939 D1 2.94495 0.00005 -0.00018 0.00613 0.00595 2.95090 D2 0.92191 0.00004 -0.00026 0.00649 0.00623 0.92814 D3 -1.19420 0.00003 -0.00007 0.00623 0.00616 -1.18804 D4 0.92142 -0.00001 -0.00026 0.00560 0.00534 0.92676 D5 -1.10162 -0.00003 -0.00034 0.00596 0.00562 -1.09599 D6 3.06546 -0.00003 -0.00015 0.00570 0.00555 3.07101 D7 -1.20018 0.00009 -0.00055 0.00744 0.00688 -1.19330 D8 3.05997 0.00008 -0.00063 0.00780 0.00716 3.06713 D9 0.94385 0.00007 -0.00044 0.00754 0.00709 0.95095 D10 0.18803 -0.00004 -0.00065 -0.00379 -0.00443 0.18360 D11 -3.01246 -0.00003 -0.00042 -0.00450 -0.00492 -3.01738 D12 2.23692 -0.00005 -0.00062 -0.00427 -0.00488 2.23204 D13 -0.96356 -0.00005 -0.00039 -0.00498 -0.00537 -0.96894 D14 -1.93768 -0.00008 -0.00027 -0.00513 -0.00540 -1.94308 D15 1.14502 -0.00008 -0.00005 -0.00585 -0.00589 1.13913 D16 0.41336 0.00003 -0.00066 0.00045 -0.00021 0.41315 D17 2.45958 0.00005 -0.00082 0.00112 0.00030 2.45988 D18 -1.70956 0.00010 -0.00077 0.00090 0.00013 -1.70943 D19 2.55090 -0.00003 -0.00055 0.00062 0.00007 2.55097 D20 -1.68607 0.00000 -0.00071 0.00129 0.00058 -1.68549 D21 0.42798 0.00005 -0.00066 0.00107 0.00041 0.42839 D22 -1.68890 -0.00002 -0.00039 -0.00012 -0.00051 -1.68942 D23 0.35732 0.00001 -0.00056 0.00055 0.00000 0.35732 D24 2.47136 0.00006 -0.00051 0.00034 -0.00017 2.47119 D25 0.89777 0.00002 -0.00091 -0.00583 -0.00674 0.89103 D26 -1.13276 -0.00001 -0.00095 -0.00596 -0.00691 -1.13967 D27 3.01931 0.00000 -0.00090 -0.00517 -0.00607 3.01324 D28 -1.22444 0.00000 -0.00097 -0.00575 -0.00671 -1.23115 D29 3.02822 -0.00003 -0.00100 -0.00589 -0.00688 3.02133 D30 0.89710 -0.00002 -0.00095 -0.00509 -0.00605 0.89105 D31 3.01629 -0.00001 -0.00092 -0.00609 -0.00701 3.00928 D32 0.98576 -0.00004 -0.00095 -0.00623 -0.00718 0.97858 D33 -1.14535 -0.00003 -0.00091 -0.00544 -0.00635 -1.15170 D34 1.57258 0.00002 0.00089 -0.00142 -0.00053 1.57205 D35 -0.47507 0.00002 0.00070 -0.00123 -0.00053 -0.47559 D36 -2.59586 -0.00004 0.00092 -0.00309 -0.00216 -2.59802 D37 -2.59816 0.00005 0.00104 -0.00150 -0.00046 -2.59862 D38 1.63738 0.00005 0.00085 -0.00131 -0.00046 1.63692 D39 -0.48341 0.00000 0.00107 -0.00317 -0.00209 -0.48550 D40 -0.55905 0.00001 0.00091 -0.00076 0.00015 -0.55890 D41 -2.60670 0.00001 0.00072 -0.00056 0.00016 -2.60655 D42 1.55569 -0.00004 0.00094 -0.00242 -0.00148 1.55422 D43 -2.75411 0.00006 0.00138 0.00474 0.00612 -2.74799 D44 -0.71458 -0.00001 0.00162 0.00356 0.00518 -0.70940 D45 1.41524 0.00012 0.00134 0.00396 0.00530 1.42053 D46 -0.63884 0.00000 0.00144 0.00287 0.00432 -0.63452 D47 1.40069 -0.00007 0.00168 0.00170 0.00338 1.40407 D48 -2.75268 0.00006 0.00140 0.00210 0.00349 -2.74919 D49 1.39795 0.00002 0.00154 0.00290 0.00445 1.40239 D50 -2.84571 -0.00005 0.00178 0.00172 0.00351 -2.84220 D51 -0.71589 0.00008 0.00150 0.00212 0.00362 -0.71227 D52 -0.50870 -0.00017 0.00036 -0.00440 -0.00404 -0.51274 D53 1.52666 -0.00004 0.00034 -0.00311 -0.00277 1.52389 D54 -2.62709 -0.00002 0.00071 -0.00134 -0.00063 -2.62772 D55 -2.62242 -0.00009 0.00025 -0.00542 -0.00518 -2.62760 D56 -0.58707 0.00004 0.00023 -0.00414 -0.00391 -0.59098 D57 1.54237 0.00006 0.00059 -0.00236 -0.00177 1.54060 D58 1.61333 -0.00015 0.00011 -0.00514 -0.00503 1.60830 D59 -2.63450 -0.00001 0.00009 -0.00385 -0.00376 -2.63826 D60 -0.50507 0.00001 0.00046 -0.00207 -0.00161 -0.50668 D61 -1.14900 -0.00002 0.00042 -0.00300 -0.00259 -1.15159 D62 0.89457 0.00001 0.00080 -0.00324 -0.00245 0.89212 D63 3.01584 0.00017 0.00088 -0.00257 -0.00169 3.01415 D64 3.00958 -0.00002 0.00078 -0.00043 0.00035 3.00993 D65 -1.23004 0.00000 0.00116 -0.00067 0.00049 -1.22955 D66 0.89123 0.00017 0.00124 0.00001 0.00125 0.89248 D67 0.98047 -0.00010 0.00065 -0.00209 -0.00144 0.97903 D68 3.02404 -0.00007 0.00102 -0.00233 -0.00130 3.02274 D69 -1.13787 0.00009 0.00111 -0.00165 -0.00055 -1.13842 D70 0.45100 -0.00011 -0.00129 -0.00849 -0.00977 0.44122 D71 2.49377 -0.00009 -0.00137 -0.00591 -0.00727 2.48650 D72 -1.68553 -0.00025 -0.00143 -0.00771 -0.00913 -1.69467 D73 -1.66286 -0.00001 -0.00084 -0.00862 -0.00946 -1.67232 D74 0.37991 0.00001 -0.00092 -0.00604 -0.00696 0.37295 D75 2.48379 -0.00014 -0.00098 -0.00784 -0.00882 2.47497 D76 2.57346 0.00004 -0.00106 -0.00795 -0.00902 2.56444 D77 -1.66696 0.00006 -0.00114 -0.00538 -0.00651 -1.67347 D78 0.43693 -0.00010 -0.00120 -0.00718 -0.00838 0.42855 D79 3.07373 -0.00003 -0.00044 0.00934 0.00891 3.08263 D80 -1.18670 -0.00002 -0.00025 0.01025 0.01000 -1.17671 D81 0.95285 -0.00003 -0.00044 0.00904 0.00859 0.96144 D82 0.92953 0.00004 -0.00023 0.00906 0.00883 0.93835 D83 2.95228 0.00004 -0.00005 0.00996 0.00992 2.96220 D84 -1.19135 0.00004 -0.00024 0.00875 0.00851 -1.18284 D85 -1.09220 -0.00008 -0.00047 0.00767 0.00719 -1.08501 D86 0.93055 -0.00008 -0.00029 0.00857 0.00828 0.93884 D87 3.07011 -0.00008 -0.00048 0.00736 0.00688 3.07699 D88 1.16372 -0.00017 0.00131 -0.00930 -0.00798 1.15573 D89 -1.92006 -0.00019 0.00120 -0.00500 -0.00380 -1.92386 D90 -0.94417 -0.00008 0.00114 -0.00869 -0.00755 -0.95172 D91 2.25524 -0.00010 0.00102 -0.00440 -0.00337 2.25187 D92 -2.99181 -0.00015 0.00116 -0.01089 -0.00973 -3.00154 D93 0.20760 -0.00017 0.00105 -0.00659 -0.00555 0.20205 D94 -3.01104 -0.00010 0.00010 0.00184 0.00194 -3.00910 D95 0.07667 -0.00003 0.00011 0.00328 0.00339 0.08006 D96 0.07345 -0.00008 0.00022 -0.00238 -0.00216 0.07129 D97 -3.12203 -0.00001 0.00022 -0.00093 -0.00071 -3.12273 D98 3.02359 0.00012 -0.00015 -0.00297 -0.00312 3.02047 D99 -0.07832 0.00003 0.00002 -0.00317 -0.00315 -0.08147 D100 -0.06090 0.00010 -0.00026 0.00129 0.00103 -0.05987 D101 3.12038 0.00001 -0.00009 0.00108 0.00099 3.12137 D102 -0.01315 0.00000 -0.00009 0.00223 0.00214 -0.01101 D103 3.08996 0.00004 -0.00002 0.00054 0.00052 3.09048 D104 -3.10080 -0.00007 -0.00009 0.00078 0.00068 -3.10012 D105 0.00231 -0.00003 -0.00002 -0.00091 -0.00094 0.00138 D106 -0.01198 -0.00004 0.00017 -0.00005 0.00012 -0.01186 D107 -3.10082 -0.00007 0.00000 0.00036 0.00036 -3.10046 D108 3.09004 0.00004 0.00000 0.00016 0.00015 3.09019 D109 0.00120 0.00002 -0.00016 0.00056 0.00040 0.00159 D110 3.02368 0.00005 0.00022 -0.00169 -0.00147 3.02221 D111 -0.05972 0.00005 0.00000 -0.00099 -0.00099 -0.06071 D112 -0.07931 0.00001 0.00015 0.00001 0.00016 -0.07916 D113 3.12047 0.00001 -0.00008 0.00071 0.00064 3.12111 D114 -3.01119 -0.00004 -0.00025 0.00062 0.00036 -3.01083 D115 0.07228 -0.00003 -0.00004 -0.00010 -0.00014 0.07214 D116 0.07769 -0.00001 -0.00009 0.00021 0.00012 0.07781 D117 -3.12202 -0.00001 0.00013 -0.00050 -0.00038 -3.12240 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.020864 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-1.084808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:03:16 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.406853 1.549396 1.755143 2 1 0 -0.505203 0.475655 1.437258 3 1 0 -1.375034 1.834688 2.252010 4 6 0 -0.231502 2.415652 0.514888 5 1 0 -0.333608 3.494945 0.805723 6 1 0 -1.075239 2.181662 -0.187695 7 6 0 1.088438 2.203008 -0.204384 8 1 0 1.487907 1.182801 0.040676 9 1 0 0.920732 2.236217 -1.312609 10 6 0 2.115147 3.252765 0.173213 11 1 0 2.173890 3.308025 1.294482 12 1 0 1.770448 4.258182 -0.185671 13 6 0 3.491390 2.961737 -0.392226 14 1 0 3.587697 3.441336 -1.401763 15 1 0 3.625287 1.857897 -0.540752 16 6 0 4.590533 3.481486 0.518090 17 1 0 5.528434 3.630171 -0.077889 18 1 0 4.294585 4.486706 0.919233 19 6 0 4.866962 2.523877 1.660792 20 1 0 3.926013 1.961528 1.912009 21 1 0 5.623213 1.762688 1.333132 22 6 0 5.363462 3.222768 2.910737 23 1 0 6.370841 3.670827 2.705879 24 1 0 4.671334 4.067561 3.169901 25 6 0 5.462081 2.269287 4.088601 26 1 0 5.599815 1.219867 3.715657 27 1 0 6.370410 2.528373 4.695578 28 6 0 4.257193 2.306123 5.019656 29 1 0 4.402666 1.524922 5.816011 30 1 0 4.229514 3.302605 5.538702 31 6 0 2.984573 2.065921 4.315950 32 6 0 2.720238 0.816026 3.735918 33 6 0 2.055705 3.104285 4.153564 34 6 0 1.591816 0.633423 2.937226 35 1 0 3.417852 0.007787 3.869168 36 6 0 0.920419 2.917513 3.365987 37 1 0 2.236384 4.062504 4.608487 38 6 0 0.701234 1.693872 2.715487 39 1 0 1.425758 -0.316563 2.460007 40 1 0 0.233210 3.731861 3.216609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124119 0.000000 3 H 1.125008 1.807594 0.000000 4 C 1.522951 2.165470 2.159346 0.000000 5 H 2.166085 3.089400 2.435727 1.122446 0.000000 6 H 2.149680 2.424020 2.482424 1.122616 1.805993 7 C 2.550069 2.866780 3.498317 1.518160 2.170630 8 H 2.581454 2.534361 3.675784 2.168217 3.041254 9 H 3.412523 3.562953 4.258905 2.167853 2.764977 10 C 3.429935 4.021987 4.302755 2.514808 2.540693 11 H 3.156774 3.901313 3.960107 2.681419 2.561518 12 H 3.980568 4.703190 4.659364 2.809538 2.447948 13 C 4.669282 5.049788 5.651929 3.870528 4.043514 14 H 5.431567 5.797165 6.368679 4.394526 4.500278 15 H 4.650211 4.783729 5.727414 4.037361 4.490632 16 C 5.498831 5.987188 6.427007 4.938424 4.932553 17 H 6.551127 6.975057 7.504003 5.916359 5.929806 18 H 5.606251 6.276531 6.399537 4.993818 4.734622 19 C 5.363920 5.753724 6.307697 5.226772 5.359109 20 H 4.355248 4.697753 5.313453 4.409433 4.660430 21 H 6.048577 6.262969 7.058681 5.947568 6.225961 22 C 6.118178 6.645224 6.911441 6.139637 6.079619 23 H 7.165298 7.687554 7.973454 7.068722 6.970736 24 H 5.842146 6.534552 6.510516 5.815126 5.564771 25 C 6.356701 6.771648 7.092819 6.723818 6.772705 26 H 6.327105 6.558674 7.153236 6.758629 6.989221 27 H 7.452237 7.880632 8.151327 7.815121 7.810832 28 C 5.743083 6.234148 6.293178 6.360291 6.343972 29 H 6.294658 6.660452 6.795578 7.097239 7.170514 30 H 6.235780 6.872484 6.660937 6.776876 6.577246 31 C 4.280923 4.795243 4.829026 4.991344 5.037274 32 C 3.773592 3.975319 4.473355 4.652591 5.008855 33 C 3.772836 4.565771 4.122833 4.352642 4.131522 34 C 2.496198 2.583077 3.273340 3.516894 4.054488 35 H 4.634008 4.639337 5.378152 5.510607 5.968117 36 C 2.495639 3.422728 2.771743 3.115694 2.908773 37 H 4.630764 5.517107 4.853709 5.055703 4.624716 38 C 1.473428 2.138554 2.132025 2.496717 2.821695 39 H 2.708708 2.324272 3.537737 3.740989 4.512164 40 H 2.703463 3.783414 2.667614 3.040996 2.487927 6 7 8 9 10 6 H 0.000000 7 C 2.163846 0.000000 8 H 2.760361 1.122698 0.000000 9 H 2.291791 1.121335 1.806310 0.000000 10 C 3.384682 1.516146 2.166967 2.160477 0.000000 11 H 3.744647 2.155428 2.561089 3.084818 1.124166 12 H 3.522765 2.165463 3.096616 2.465837 1.121819 13 C 4.637289 2.526882 2.714030 2.825202 1.516068 14 H 4.980332 3.035369 3.404516 2.927962 2.164373 15 H 4.724872 2.582218 2.315644 2.837871 2.176219 16 C 5.855651 3.797518 3.890779 4.285977 2.509740 17 H 6.761563 4.665443 4.725414 4.969765 3.443257 18 H 5.947565 4.093552 4.423244 4.629115 2.613256 19 C 6.232477 4.226001 3.980109 4.949404 3.211956 20 H 5.428603 3.548135 3.170593 4.416484 2.823109 21 H 6.881694 4.808536 4.371208 5.416411 3.984002 22 C 7.220876 5.386995 5.236281 6.208686 4.248116 23 H 8.126160 6.207085 6.093982 6.921708 4.969920 24 H 6.917598 5.263031 5.314893 6.124846 4.022205 25 C 7.812230 6.128855 5.775829 7.056771 5.243993 26 H 7.792147 6.056881 5.514947 6.943360 5.368845 27 H 8.910907 7.212123 6.878772 8.116814 6.251704 28 C 7.454316 6.110829 5.806981 7.157824 5.382612 29 H 8.153725 6.905727 6.478221 7.965364 6.329246 30 H 7.885971 6.637658 6.499097 7.682818 5.767279 31 C 6.064511 4.903829 4.614962 5.997426 4.396222 32 C 5.627197 4.484693 3.912541 5.544619 4.358521 33 C 5.431443 4.554077 4.574969 5.649846 3.983563 34 C 4.390371 3.547774 2.950019 4.591340 3.843774 35 H 6.432087 5.180636 4.445525 6.168657 5.087928 36 C 4.141592 3.645038 3.793279 4.727941 3.425431 37 H 6.124359 5.285757 5.451403 6.334481 4.510215 38 C 3.438352 2.989112 2.834548 4.070366 3.300372 39 H 4.416610 3.682527 2.846949 4.583053 4.294740 40 H 3.962883 3.843436 4.261281 4.819072 3.610191 11 12 13 14 15 11 H 0.000000 12 H 1.804554 0.000000 13 C 2.168111 2.164503 0.000000 14 H 3.047352 2.334204 1.121809 0.000000 15 H 2.752728 3.054158 1.121807 1.802785 0.000000 16 C 2.544216 3.008557 1.518858 2.166362 2.165384 17 H 3.638701 3.811623 2.166832 2.356854 2.641433 18 H 2.455086 2.764833 2.165774 2.641876 3.080609 19 C 2.828729 4.000705 2.509741 3.443471 2.613826 20 H 2.294412 3.784355 2.549277 3.644910 2.473300 21 H 3.779866 4.835085 2.993200 3.800110 2.740842 22 C 3.576718 4.854850 3.805568 4.668914 4.098402 23 H 4.442753 5.465314 4.288624 4.967019 4.622272 24 H 3.214236 4.439745 3.912015 4.739888 4.443622 25 C 4.438274 5.987759 4.943776 5.918708 4.997396 26 H 4.686091 6.254260 4.935004 5.930558 4.735278 27 H 5.457663 6.926650 5.861938 6.764212 5.950160 28 C 4.384162 6.090145 5.504975 6.555269 5.614121 29 H 5.347066 7.100666 6.437162 7.512195 6.412771 30 H 4.715826 6.303061 5.986394 6.971457 6.277900 31 C 3.365902 5.152155 4.819363 5.911663 4.903197 32 C 3.531171 5.303716 4.715965 5.834424 4.493831 33 C 2.868768 4.499090 4.769247 5.772543 5.104281 34 C 3.192321 4.787825 4.484939 5.540283 4.210781 35 H 4.366695 6.100944 5.185625 6.292918 4.786787 36 C 2.452514 3.890272 4.553681 5.488188 4.868441 37 H 3.399378 4.820720 5.271988 6.191526 5.770963 38 C 2.606427 4.016917 4.364668 5.323255 4.379507 39 H 3.880180 5.295915 4.811374 5.805950 4.309381 40 H 2.764136 3.770361 4.922653 5.715448 5.397749 16 17 18 19 20 16 C 0.000000 17 H 1.121140 0.000000 18 H 1.122037 1.802855 0.000000 19 C 1.516310 2.164357 2.174907 0.000000 20 H 2.166765 3.051527 2.738242 1.124603 0.000000 21 H 2.164484 2.342532 3.058895 1.121912 1.804196 22 C 2.527670 3.020774 2.589618 1.515692 2.157416 23 H 2.826971 2.908722 2.858076 2.160868 3.086926 24 H 2.717005 3.387339 2.320157 2.167635 2.563820 25 C 3.870087 4.383611 4.040406 2.512616 2.681748 26 H 4.044503 4.495069 4.493978 2.541650 2.569984 27 H 4.639806 4.970802 4.733381 3.386784 3.747619 28 C 4.664408 5.417944 4.644331 3.420703 3.144185 29 H 5.650788 6.359047 5.723834 4.298759 3.957152 30 H 5.036753 5.774130 4.769258 4.006363 3.878595 31 C 4.359664 5.312619 4.371958 3.286788 2.583822 32 C 4.577893 5.509129 4.887348 3.439670 2.468342 33 C 4.447956 5.499236 4.169481 3.801836 3.135046 34 C 4.791241 5.793822 5.121039 3.991201 2.874614 35 H 4.967041 5.758080 5.434289 3.647953 2.811726 36 C 4.679565 5.796721 4.453535 4.317157 3.472975 37 H 4.755098 5.743399 4.245791 4.239838 3.813128 38 C 4.811525 5.903733 4.892711 4.376595 3.334129 39 H 5.311499 6.232943 5.803064 4.533071 3.426555 40 H 5.131370 6.237264 4.726785 5.035023 4.298006 21 22 23 24 25 21 H 0.000000 22 C 2.165212 0.000000 23 H 2.466653 1.121398 0.000000 24 H 3.097133 1.122444 1.805834 0.000000 25 C 2.806282 1.518623 2.168427 2.168658 0.000000 26 H 2.443691 2.171491 2.760676 3.044550 1.122203 27 H 3.528544 2.163744 2.294364 2.753843 1.122768 28 C 3.968853 2.551786 3.418112 2.587619 1.523147 29 H 4.652147 3.499489 4.260462 3.679550 2.158792 30 H 4.690475 2.863287 3.570119 2.528157 2.165585 31 C 3.993942 2.995335 4.078585 2.857473 2.496215 32 C 3.885462 3.668783 4.747396 3.834010 3.123149 33 C 4.741501 3.535522 4.586628 2.955843 3.507825 34 C 4.483360 4.575010 5.667311 4.618535 4.356680 35 H 3.791408 3.878156 4.846777 4.306037 3.056372 36 C 5.251895 4.476725 5.541689 3.928158 4.644250 37 H 5.242873 3.655972 4.568048 2.828169 3.727067 38 C 5.112878 4.910399 6.004405 4.647858 4.988207 39 H 4.817858 5.313712 6.357167 5.500750 5.062691 40 H 6.039641 5.164515 6.159146 4.451047 5.499144 26 27 28 29 30 26 H 0.000000 27 H 1.807277 0.000000 28 C 2.164024 2.149444 0.000000 29 H 2.436742 2.476751 1.124996 0.000000 30 H 3.088530 2.427700 1.123900 1.807495 0.000000 31 C 2.813476 3.438294 1.473927 2.133975 2.138782 32 C 2.907828 4.144495 2.496117 2.767650 3.422137 33 C 4.037761 4.386586 2.496743 3.281211 2.585224 34 C 4.124794 5.433010 3.773416 4.121049 4.566143 35 H 2.500734 3.969119 2.703787 2.657397 3.781794 36 C 4.990092 5.623313 3.773921 4.479729 3.977323 37 H 4.493373 4.410365 2.708801 3.548269 2.327083 38 C 5.022063 6.062731 4.281225 4.831396 4.796595 39 H 4.621691 6.127073 4.631124 4.849310 5.517045 40 H 5.946395 6.426582 4.634236 5.386263 4.641856 31 32 33 34 35 31 C 0.000000 32 C 1.403049 0.000000 33 C 1.402628 2.419124 0.000000 34 C 2.427488 1.394485 2.792817 0.000000 35 H 2.150177 1.075951 3.394794 2.143442 0.000000 36 C 2.426597 2.791496 1.394287 2.419024 3.867412 37 H 2.152141 3.396338 1.076003 3.868743 4.287562 38 C 2.813101 2.426576 2.427328 1.402446 3.399099 39 H 3.398626 2.141585 3.868743 1.076006 2.461580 40 H 3.399104 3.867439 2.143181 3.394729 4.943330 36 37 38 39 40 36 C 0.000000 37 H 2.141628 0.000000 38 C 1.403029 3.398610 0.000000 39 H 3.396383 4.944624 2.152221 0.000000 40 H 1.075980 2.461576 2.150249 4.287698 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): 0.7049701 0.4782323 0.3307120 Leave Link 202 at Tue Nov 10 15:03:17 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:18 2009, MaxMem= 104857600 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= 556.333756254 ECS= 6.589942706 EG= 0.701909318 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.625608278 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 651.0654597864 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 Tue Nov 10 15:03:18 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:03:18 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:19 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.497501943827956E-01 DIIS: error= 6.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.497501943827956E-01 IErMin= 1 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.03D-04 MaxDP=1.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498357380936341E-01 Delta-E= -0.000085543711 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498357380936341E-01 IErMin= 2 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.585D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.583D+00 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=1.21D-03 DE=-8.55D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498545151018561E-01 Delta-E= -0.000018777008 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498545151018561E-01 IErMin= 3 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 3.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00-0.579D+00 0.140D+01 Coeff: 0.183D+00-0.579D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.76D-04 DE=-1.88D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498548961252254E-01 Delta-E= -0.000000381023 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498548961252254E-01 IErMin= 4 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 6.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-01 0.244D+00-0.648D+00 0.148D+01 Coeff: -0.761D-01 0.244D+00-0.648D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.79D-05 DE=-3.81D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498549049062831E-01 Delta-E= -0.000000008781 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498549049062831E-01 IErMin= 5 ErrMin= 6.18D-07 ErrMax= 6.18D-07 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.772D-01 0.209D+00-0.597D+00 0.144D+01 Coeff: 0.240D-01-0.772D-01 0.209D+00-0.597D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=5.00D-06 DE=-8.78D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498549053675106E-01 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498549053675106E-01 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 6.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-02 0.295D-01-0.801D-01 0.241D+00-0.734D+00 0.155D+01 Coeff: -0.920D-02 0.295D-01-0.801D-01 0.241D+00-0.734D+00 0.155D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.47D-06 DE=-4.61D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498549054244677E-01 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498549054244677E-01 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.956D-02 0.258D-01-0.800D-01 0.281D+00-0.927D+00 Coeff-Com: 0.171D+01 Coeff: 0.298D-02-0.956D-02 0.258D-01-0.800D-01 0.281D+00-0.927D+00 Coeff: 0.171D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=1.58D-06 DE=-5.70D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498549054387922E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498549054387922E-01 IErMin= 8 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 2.45D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04 0.165D-03-0.339D-03 0.210D-04 0.376D-02 0.449D-01 Coeff-Com: -0.631D+00 0.158D+01 Coeff: -0.513D-04 0.165D-03-0.339D-03 0.210D-04 0.376D-02 0.449D-01 Coeff: -0.631D+00 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=8.82D-07 DE=-1.43D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498549054428850E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498549054428850E-01 IErMin= 9 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 3.55D-14 BMatP= 2.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-04-0.134D-03 0.371D-03-0.107D-02 0.265D-02 0.187D-01 Coeff-Com: -0.331D-01-0.259D+00 0.127D+01 Coeff: 0.409D-04-0.134D-03 0.371D-03-0.107D-02 0.265D-02 0.187D-01 Coeff: -0.331D-01-0.259D+00 0.127D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.22D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498549054423165E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.27D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.498549054428850E-01 IErMin=10 ErrMin= 3.27D-09 ErrMax= 3.27D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 3.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.702D-04-0.190D-03 0.604D-03-0.213D-02 0.151D-02 Coeff-Com: 0.151D-01-0.195D-01-0.231D+00 0.124D+01 Coeff: -0.218D-04 0.702D-04-0.190D-03 0.604D-03-0.213D-02 0.151D-02 Coeff: 0.151D-01-0.195D-01-0.231D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=4.29D-08 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=2.72D-09 MaxDP=4.29D-08 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498549054423E-01 A.U. after 11 cycles Convg = 0.2720D-08 -V/T = 0.9997 KE=-1.436696287905D+02 PE=-1.099066918958D+03 EE= 5.916212330564D+02 Leave Link 502 at Tue Nov 10 15:03:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:03:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:03:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:03:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28868932D-02 1.24664300D-02-3.58273487D-02 Cartesian Forces: Max 0.016998131 RMS 0.005211740 Leave Link 716 at Tue Nov 10 15:03:21 2009, MaxMem= 104857600 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 Tue Nov 10 15:03:21 2009, MaxMem= 104857600 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 203.1986255127 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 Tue Nov 10 15:03:22 2009, MaxMem= 104857600 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 5.419D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:03:22 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:03:23 2009, MaxMem= 104857600 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= -231.084711702019 Leave Link 401 at Tue Nov 10 15:03:24 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:03:25 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU -0.000003 UV -0.000001 TOTAL -230.774815 ITN= 1 MaxIt= 64 E= -230.7748112222 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748164416 DE=-5.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748169081 DE=-4.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748169764 DE=-6.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748169923 DE=-1.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748169973 DE=-5.00D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748169991 ( 1) 0.9384235 ( 3)-0.1532835 ( 31)-0.1483651 ( 17) 0.1385282 ( 13)-0.1158141 ( 36)-0.1115797 ( 64)-0.1112807 ( 60)-0.0420343 ( 29)-0.0415845 ( 101)-0.0390851 ( 67) 0.0336796 ( 69)-0.0335430 ( 11)-0.0332374 ( 42) 0.0331894 ( 14)-0.0329090 ( 40)-0.0328267 ( 78) 0.0318272 ( 105) 0.0262798 ( 142) 0.0258343 ( 135) 0.0142907 ( 171) 0.0141559 ( 57) 0.0134990 ( 53)-0.0133175 ( 160) 0.0123490 ( 50) 0.0110926 ( 91)-0.0108934 ( 51)-0.0108886 ( 84) 0.0107174 ( 145)-0.0103238 ( 116)-0.0101402 ( 163)-0.0097879 ( 98) 0.0092854 ( 133) 0.0089436 ( 131)-0.0075206 ( 110) 0.0074750 ( 55) 0.0072418 ( 46)-0.0071629 ( 146) 0.0071090 ( 122) 0.0069734 ( 126)-0.0062216 ( 93) 0.0061804 ( 82)-0.0057610 ( 121) 0.0057401 ( 175)-0.0048578 ( 128)-0.0042209 ( 119) 0.0038981 ( 158) 0.0018029 ( 162) 0.0017858 ( 70)-0.0012828 ( 71) 0.0012679 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.400513D-08 0.189843D+01 3 -0.209790D-07 -0.292881D-07 0.189540D+01 4 -0.825093D-07 0.609132D-07 0.582422D-06 0.105989D+00 5 -0.884948D-07 -0.196762D-06 0.339669D-06 -0.270318D-07 0.102854D+00 6 0.440112D-06 -0.100305D-06 0.758061D-06 0.320567D-07 -0.409846D-08 6 6 0.384719D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:03:45 2009, MaxMem= 104857600 cpu: 19.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:03:46 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432929 TIMES. Leave Link 702 at Tue Nov 10 15:03:49 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876493 KCalc= 0 KAssym= 608366 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:04:01 2009, MaxMem= 104857600 cpu: 11.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.40138278D-02 1.98025832D-02-5.33870951D-02 Cartesian Forces: Max 0.012799072 RMS 0.002609495 Leave Link 716 at Tue Nov 10 15:04:02 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:02 2009, MaxMem= 104857600 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= 85.925247638 ECS= 2.332619730 EG= 0.202961253 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460828621 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 119.7452504559 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 Tue Nov 10 15:04:03 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:04:03 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392119486419205E-01 DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392119486419205E-01 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.59D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.92D-05 MaxDP=3.94D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392039363498640E-01 Delta-E= -0.000008012292 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392039363498640E-01 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 7.68D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D+00 0.149D+01 Coeff: -0.492D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=2.68D-04 DE=-8.01D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392024831133710E-01 Delta-E= -0.000001453236 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392024831133710E-01 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D+00-0.596D+00 0.142D+01 Coeff: 0.172D+00-0.596D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.80D-05 DE=-1.45D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392024380447253E-01 Delta-E= -0.000000045069 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392024380447253E-01 IErMin= 4 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-01 0.339D+00-0.910D+00 0.167D+01 Coeff: -0.957D-01 0.339D+00-0.910D+00 0.167D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.60D-05 DE=-4.51D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392024351046274E-01 Delta-E= -0.000000002940 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392024351046274E-01 IErMin= 5 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-01-0.970D-01 0.266D+00-0.618D+00 0.142D+01 Coeff: 0.274D-01-0.970D-01 0.266D+00-0.618D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=4.60D-06 DE=-2.94D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392024349368398E-01 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392024349368398E-01 IErMin= 6 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.528D-01-0.145D+00 0.364D+00-0.107D+01 0.181D+01 Coeff: -0.149D-01 0.528D-01-0.145D+00 0.364D+00-0.107D+01 0.181D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=2.69D-06 DE=-1.68D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392024348976605E-01 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392024348976605E-01 IErMin= 7 ErrMin= 9.27D-08 ErrMax= 9.27D-08 EMaxC= 1.00D-01 BMatC= 5.09D-13 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.405D-02 0.116D-01-0.398D-01 0.209D+00-0.956D+00 Coeff-Com: 0.178D+01 Coeff: 0.114D-02-0.405D-02 0.116D-01-0.398D-01 0.209D+00-0.956D+00 Coeff: 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=1.64D-06 DE=-3.92D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392024348891624E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392024348891624E-01 IErMin= 8 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 5.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.752D-03 0.215D-02-0.392D-02-0.143D-01 0.287D+00 Coeff-Com: -0.811D+00 0.154D+01 Coeff: 0.207D-03-0.752D-03 0.215D-02-0.392D-02-0.143D-01 0.287D+00 Coeff: -0.811D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=2.96D-07 DE=-8.50D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392024348886793E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392024348886793E-01 IErMin= 9 ErrMin= 4.99D-09 ErrMax= 4.99D-09 EMaxC= 1.00D-01 BMatC= 2.18D-15 BMatP= 3.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.484D-03-0.137D-02 0.328D-02-0.329D-02-0.767D-01 Coeff-Com: 0.255D+00-0.665D+00 0.149D+01 Coeff: -0.134D-03 0.484D-03-0.137D-02 0.328D-02-0.329D-02-0.767D-01 Coeff: 0.255D+00-0.665D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=5.86D-08 DE=-4.83D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=8.83D-09 MaxDP=5.86D-08 DE=-4.83D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392024348887E-01 A.U. after 10 cycles Convg = 0.8828D-08 -V/T = 1.0008 KE=-4.958735832310D+01 PE=-1.690003920879D+02 EE= 9.888170238989D+01 Leave Link 502 at Tue Nov 10 15:04:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:04:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:04:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:04:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.93470407D-02 2.28094813D-02-6.12458958D-02 Cartesian Forces: Max 0.027786653 RMS 0.007175625 Leave Link 716 at Tue Nov 10 15:04:05 2009, MaxMem= 104857600 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: 0.039202434889 ONIOM: gridpoint 2 method: high system: model energy: -230.774816999137 ONIOM: gridpoint 3 method: low system: real energy: -0.049854905442 ONIOM: extrapolated energy = -230.863874339468 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.75536802D-02 9.45953185D-03-2.79685480D-02 ONIOM: Dipole moment (Debye): X= 0.0446 Y= 0.0240 Z= -0.0711 Tot= 0.0873 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:04:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.75536802D-02 9.45953185D-03-2.79685480D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349916 -0.000069584 -0.000072815 2 1 0.000040973 0.000107128 -0.000045761 3 1 0.000050989 -0.000087177 -0.000109524 4 6 -0.000247231 0.000222060 0.000046201 5 1 0.000073064 -0.000120055 0.000006707 6 1 0.000025100 -0.000014512 0.000045121 7 6 0.000295752 -0.000155381 0.000113416 8 1 -0.000026440 0.000104136 -0.000064614 9 1 -0.000094257 -0.000015780 -0.000132983 10 6 -0.000524446 -0.000195476 -0.000269317 11 1 0.000089282 0.000089039 0.000311103 12 1 -0.000010564 0.000007861 0.000054756 13 6 0.000265269 0.000080479 -0.000269296 14 1 -0.000002819 -0.000079773 0.000143341 15 1 -0.000069407 -0.000055676 0.000031075 16 6 -0.000001739 0.000222728 0.000378931 17 1 0.000134069 0.000003738 -0.000134406 18 1 0.000040732 -0.000023187 -0.000048666 19 6 0.000057469 -0.000078505 -0.000353422 20 1 -0.000062891 -0.000011320 0.000184478 21 1 0.000010995 0.000025242 0.000014008 22 6 -0.000400084 -0.000338747 0.000232088 23 1 0.000115197 -0.000051497 0.000037835 24 1 -0.000026439 -0.000052097 -0.000054153 25 6 0.000117372 0.000078810 0.000320344 26 1 0.000175837 0.000073617 -0.000170900 27 1 -0.000086660 -0.000104009 -0.000108909 28 6 -0.000088426 0.000156499 -0.000061800 29 1 -0.000137669 0.000129869 -0.000106183 30 1 0.000016522 0.000039178 -0.000024788 31 6 0.000232053 -0.000071750 -0.000027695 32 6 0.000056503 0.000099781 -0.000039804 33 6 0.000052202 -0.000053082 0.000092542 34 6 0.000198364 -0.000002325 0.000031174 35 1 -0.000039649 -0.000014178 -0.000012513 36 6 0.000011665 0.000033488 -0.000033410 37 1 -0.000018767 0.000010343 -0.000009677 38 6 0.000142337 0.000126839 0.000054287 39 1 -0.000016609 0.000003285 0.000006750 40 1 0.000002263 -0.000020009 0.000046482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524446 RMS 0.000141383 Leave Link 716 at Tue Nov 10 15:04:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000363253 RMS 0.000084845 Search for a local minimum. Step number 32 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84845D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -1.19D-05 DEPred=-1.08D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 5.42D-02 DXNew= 2.5227D+00 1.6254D-01 Trust test= 1.10D+00 RLast= 5.42D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00117 0.00141 0.00232 0.00285 0.00420 Eigenvalues --- 0.00619 0.01026 0.01136 0.01606 0.01710 Eigenvalues --- 0.01874 0.01881 0.01911 0.02029 0.02309 Eigenvalues --- 0.02359 0.02439 0.02749 0.03242 0.03542 Eigenvalues --- 0.03595 0.03746 0.03969 0.04251 0.04433 Eigenvalues --- 0.04590 0.04740 0.04774 0.04834 0.04846 Eigenvalues --- 0.04937 0.05003 0.05061 0.05574 0.05966 Eigenvalues --- 0.06333 0.07153 0.07442 0.08140 0.08189 Eigenvalues --- 0.08240 0.08401 0.08491 0.08591 0.08758 Eigenvalues --- 0.08950 0.09263 0.09498 0.09709 0.10297 Eigenvalues --- 0.11961 0.12177 0.12260 0.12346 0.12470 Eigenvalues --- 0.12901 0.13391 0.14175 0.15903 0.15962 Eigenvalues --- 0.16014 0.16020 0.16133 0.19251 0.20433 Eigenvalues --- 0.21180 0.21907 0.22382 0.22825 0.23026 Eigenvalues --- 0.23914 0.24125 0.24552 0.27228 0.28464 Eigenvalues --- 0.29234 0.29462 0.30589 0.31917 0.33313 Eigenvalues --- 0.34663 0.35593 0.36528 0.36895 0.37015 Eigenvalues --- 0.37061 0.37171 0.37186 0.37216 0.37225 Eigenvalues --- 0.37227 0.37230 0.37231 0.37232 0.37236 Eigenvalues --- 0.37243 0.37273 0.37310 0.37341 0.37428 Eigenvalues --- 0.37625 0.37806 0.38214 0.39228 0.39776 Eigenvalues --- 0.41246 0.41987 0.44040 0.46102 0.47130 Eigenvalues --- 0.49750 0.50064 0.52669 0.583361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.57723981D-06. DIIS coeffs: 1.13123 -0.01705 -0.12691 -0.02794 0.04067 Iteration 1 RMS(Cart)= 0.00643541 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12428 -0.00009 -0.00012 -0.00010 -0.00022 2.12406 R2 2.12596 -0.00011 -0.00007 -0.00015 -0.00023 2.12573 R3 2.87796 -0.00014 0.00022 -0.00045 -0.00023 2.87773 R4 2.78438 0.00036 0.00014 0.00055 0.00069 2.78507 R5 2.12112 -0.00012 -0.00012 -0.00019 -0.00031 2.12081 R6 2.12144 -0.00004 -0.00001 -0.00002 -0.00003 2.12141 R7 2.86891 0.00006 0.00012 0.00019 0.00030 2.86921 R8 2.12159 -0.00012 -0.00004 -0.00021 -0.00024 2.12135 R9 2.11902 0.00015 -0.00015 0.00032 0.00017 2.11919 R10 2.86510 -0.00013 -0.00022 0.00027 0.00005 2.86516 R11 2.12437 0.00032 -0.00020 0.00054 0.00034 2.12470 R12 2.11993 -0.00001 -0.00002 0.00011 0.00009 2.12002 R13 2.86495 0.00028 -0.00002 0.00086 0.00084 2.86579 R14 2.11991 -0.00016 -0.00001 -0.00016 -0.00016 2.11975 R15 2.11991 0.00004 0.00001 0.00009 0.00010 2.12001 R16 2.87023 0.00017 0.00004 0.00018 0.00023 2.87045 R17 2.11865 0.00018 -0.00025 0.00035 0.00010 2.11874 R18 2.12034 -0.00005 -0.00003 0.00001 -0.00002 2.12032 R19 2.86541 0.00000 -0.00005 -0.00035 -0.00040 2.86501 R20 2.12519 0.00010 0.00008 0.00022 0.00030 2.12549 R21 2.12011 -0.00001 -0.00016 0.00004 -0.00013 2.11998 R22 2.86424 -0.00001 -0.00015 -0.00009 -0.00024 2.86401 R23 2.11914 0.00008 0.00006 0.00026 0.00032 2.11945 R24 2.12111 -0.00004 0.00011 -0.00008 0.00003 2.12114 R25 2.86978 -0.00035 0.00007 -0.00053 -0.00046 2.86932 R26 2.12066 0.00001 -0.00024 0.00015 -0.00009 2.12057 R27 2.12172 -0.00015 0.00001 -0.00022 -0.00021 2.12151 R28 2.87833 -0.00015 0.00027 -0.00028 0.00000 2.87833 R29 2.12594 -0.00018 -0.00007 -0.00023 -0.00030 2.12563 R30 2.12386 0.00002 -0.00052 0.00003 -0.00049 2.12338 R31 2.78532 -0.00021 0.00049 -0.00064 -0.00015 2.78517 R32 2.65138 -0.00008 0.00016 -0.00006 0.00010 2.65148 R33 2.65058 -0.00003 -0.00007 -0.00017 -0.00024 2.65034 R34 2.63519 -0.00001 0.00002 -0.00007 -0.00006 2.63514 R35 2.03325 -0.00002 0.00000 0.00001 0.00000 2.03326 R36 2.63482 0.00004 0.00007 0.00009 0.00016 2.63498 R37 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03335 R38 2.65024 0.00012 -0.00003 0.00032 0.00029 2.65053 R39 2.03336 0.00000 -0.00001 0.00001 0.00001 2.03336 R40 2.65134 0.00002 -0.00006 -0.00001 -0.00006 2.65128 R41 2.03331 -0.00002 0.00000 -0.00004 -0.00004 2.03326 A1 1.86693 -0.00001 0.00016 -0.00006 0.00009 1.86703 A2 1.89979 -0.00002 0.00008 -0.00031 -0.00022 1.89957 A3 1.92173 0.00005 0.00011 0.00029 0.00040 1.92212 A4 1.89075 -0.00002 0.00020 -0.00015 0.00005 1.89079 A5 1.91186 0.00005 -0.00009 0.00052 0.00044 1.91230 A6 1.96972 -0.00006 -0.00043 -0.00029 -0.00073 1.96899 A7 1.90228 0.00000 0.00014 0.00011 0.00025 1.90253 A8 1.88029 0.00004 0.00036 -0.00018 0.00018 1.88047 A9 1.98916 -0.00010 -0.00079 -0.00012 -0.00090 1.98827 A10 1.86943 0.00001 0.00004 0.00033 0.00037 1.86980 A11 1.91403 0.00004 0.00013 -0.00022 -0.00010 1.91393 A12 1.90471 0.00002 0.00016 0.00011 0.00028 1.90499 A13 1.91051 0.00010 -0.00030 0.00034 0.00005 1.91056 A14 1.91140 -0.00002 0.00007 -0.00043 -0.00036 1.91104 A15 1.95389 -0.00019 -0.00035 -0.00047 -0.00084 1.95305 A16 1.87115 -0.00004 0.00032 -0.00012 0.00019 1.87134 A17 1.91120 0.00002 0.00012 0.00038 0.00051 1.91170 A18 1.90383 0.00013 0.00017 0.00032 0.00049 1.90432 A19 1.89424 0.00006 -0.00042 0.00079 0.00037 1.89460 A20 1.91006 -0.00001 -0.00006 -0.00002 -0.00009 1.90997 A21 1.97026 0.00002 0.00021 0.00048 0.00071 1.97097 A22 1.86616 -0.00002 0.00028 -0.00049 -0.00020 1.86596 A23 1.91134 -0.00007 0.00008 -0.00081 -0.00074 1.91060 A24 1.90886 0.00002 -0.00009 0.00000 -0.00009 1.90876 A25 1.90869 -0.00004 -0.00025 0.00042 0.00018 1.90887 A26 1.92476 -0.00009 0.00024 -0.00050 -0.00026 1.92450 A27 1.94733 0.00015 0.00005 -0.00035 -0.00030 1.94703 A28 1.86636 0.00003 -0.00034 0.00012 -0.00021 1.86615 A29 1.90809 -0.00004 0.00015 0.00022 0.00036 1.90845 A30 1.90678 -0.00002 0.00014 0.00011 0.00024 1.90702 A31 1.90940 -0.00002 0.00029 -0.00024 0.00004 1.90944 A32 1.90707 0.00003 -0.00009 0.00019 0.00010 1.90717 A33 1.94710 -0.00006 -0.00024 -0.00054 -0.00077 1.94633 A34 1.86699 -0.00001 -0.00038 0.00001 -0.00037 1.86663 A35 1.90906 0.00001 -0.00001 0.00010 0.00009 1.90915 A36 1.92245 0.00006 0.00042 0.00050 0.00092 1.92337 A37 1.90880 0.00015 0.00043 -0.00004 0.00039 1.90920 A38 1.90845 0.00001 -0.00028 0.00018 -0.00010 1.90835 A39 1.97142 -0.00011 0.00037 -0.00020 0.00016 1.97158 A40 1.86499 0.00001 0.00052 0.00034 0.00086 1.86585 A41 1.89698 -0.00011 -0.00133 -0.00036 -0.00169 1.89529 A42 1.91016 0.00005 0.00030 0.00010 0.00040 1.91056 A43 1.90482 -0.00001 -0.00006 0.00032 0.00026 1.90508 A44 1.91289 -0.00012 0.00014 -0.00051 -0.00036 1.91253 A45 1.95130 0.00022 0.00012 0.00073 0.00085 1.95215 A46 1.87066 0.00007 -0.00014 -0.00017 -0.00031 1.87035 A47 1.91157 -0.00016 -0.00013 -0.00047 -0.00060 1.91097 A48 1.91082 0.00000 0.00005 0.00006 0.00012 1.91094 A49 1.91489 -0.00012 0.00009 -0.00043 -0.00034 1.91455 A50 1.90388 0.00015 0.00003 -0.00004 -0.00002 1.90386 A51 1.99057 -0.00029 -0.00033 -0.00081 -0.00112 1.98945 A52 1.87146 -0.00008 0.00033 -0.00028 0.00006 1.87152 A53 1.89954 0.00028 -0.00018 0.00155 0.00136 1.90090 A54 1.87961 0.00008 0.00011 0.00004 0.00014 1.87975 A55 1.88980 -0.00001 -0.00005 0.00030 0.00025 1.89004 A56 1.89993 0.00007 0.00004 0.00013 0.00017 1.90010 A57 1.96842 0.00001 -0.00041 -0.00015 -0.00056 1.96786 A58 1.86706 0.00000 0.00026 0.00015 0.00041 1.86747 A59 1.91394 -0.00005 0.00038 -0.00070 -0.00032 1.91362 A60 1.92167 -0.00002 -0.00018 0.00029 0.00011 1.92178 A61 2.10044 0.00006 0.00005 0.00012 0.00017 2.10060 A62 2.10182 -0.00004 -0.00002 -0.00009 -0.00011 2.10171 A63 2.07929 -0.00002 -0.00006 0.00003 -0.00003 2.07926 A64 2.10121 0.00001 0.00003 -0.00008 -0.00005 2.10116 A65 2.08959 0.00003 0.00010 0.00008 0.00018 2.08977 A66 2.09120 -0.00004 -0.00011 -0.00002 -0.00013 2.09107 A67 2.10070 0.00005 0.00003 0.00006 0.00009 2.10079 A68 2.09337 0.00000 -0.00007 0.00011 0.00004 2.09342 A69 2.08844 -0.00005 0.00004 -0.00017 -0.00013 2.08831 A70 2.10065 0.00007 -0.00002 0.00011 0.00009 2.10074 A71 2.08807 -0.00002 0.00004 -0.00002 0.00002 2.08809 A72 2.09377 -0.00004 -0.00002 -0.00008 -0.00010 2.09367 A73 2.10125 0.00002 0.00003 -0.00001 0.00001 2.10126 A74 2.09102 -0.00002 0.00006 -0.00010 -0.00004 2.09099 A75 2.08970 0.00001 -0.00007 0.00009 0.00002 2.08972 A76 2.10189 0.00009 0.00016 0.00007 0.00023 2.10211 A77 2.10040 0.00002 -0.00015 0.00008 -0.00006 2.10034 A78 2.07939 -0.00011 0.00002 -0.00020 -0.00018 2.07922 D1 2.95090 0.00003 0.00300 0.00615 0.00915 2.96004 D2 0.92814 0.00000 0.00269 0.00580 0.00848 0.93662 D3 -1.18804 0.00000 0.00273 0.00586 0.00858 -1.17946 D4 0.92676 0.00006 0.00266 0.00646 0.00913 0.93589 D5 -1.09599 0.00003 0.00235 0.00612 0.00846 -1.08753 D6 3.07101 0.00003 0.00239 0.00618 0.00856 3.07957 D7 -1.19330 0.00005 0.00292 0.00610 0.00901 -1.18429 D8 3.06713 0.00001 0.00260 0.00575 0.00835 3.07548 D9 0.95095 0.00002 0.00265 0.00581 0.00845 0.95940 D10 0.18360 -0.00009 -0.00226 -0.00143 -0.00370 0.17990 D11 -3.01738 -0.00005 -0.00169 -0.00232 -0.00401 -3.02139 D12 2.23204 -0.00003 -0.00206 -0.00103 -0.00309 2.22895 D13 -0.96894 0.00000 -0.00148 -0.00191 -0.00340 -0.97233 D14 -1.94308 -0.00007 -0.00215 -0.00104 -0.00320 -1.94628 D15 1.13913 -0.00003 -0.00158 -0.00193 -0.00351 1.13562 D16 0.41315 0.00003 -0.00127 0.00600 0.00472 0.41787 D17 2.45988 0.00003 -0.00102 0.00579 0.00478 2.46465 D18 -1.70943 0.00006 -0.00099 0.00560 0.00460 -1.70483 D19 2.55097 -0.00002 -0.00154 0.00589 0.00434 2.55531 D20 -1.68549 -0.00002 -0.00129 0.00569 0.00439 -1.68109 D21 0.42839 0.00001 -0.00126 0.00549 0.00422 0.43261 D22 -1.68942 0.00002 -0.00133 0.00623 0.00490 -1.68452 D23 0.35732 0.00002 -0.00108 0.00603 0.00495 0.36226 D24 2.47119 0.00006 -0.00105 0.00583 0.00477 2.47597 D25 0.89103 0.00004 -0.00212 -0.00120 -0.00332 0.88771 D26 -1.13967 0.00004 -0.00218 -0.00105 -0.00323 -1.14290 D27 3.01324 0.00001 -0.00217 -0.00136 -0.00353 3.00971 D28 -1.23115 0.00002 -0.00160 -0.00158 -0.00317 -1.23433 D29 3.02133 0.00002 -0.00166 -0.00143 -0.00309 3.01824 D30 0.89105 -0.00001 -0.00165 -0.00174 -0.00339 0.88767 D31 3.00928 -0.00002 -0.00215 -0.00183 -0.00398 3.00530 D32 0.97858 -0.00002 -0.00221 -0.00168 -0.00389 0.97468 D33 -1.15170 -0.00005 -0.00220 -0.00199 -0.00419 -1.15589 D34 1.57205 -0.00002 -0.00128 -0.00903 -0.01031 1.56174 D35 -0.47559 0.00001 -0.00086 -0.00914 -0.01000 -0.48559 D36 -2.59802 0.00000 -0.00123 -0.00869 -0.00993 -2.60794 D37 -2.59862 0.00002 -0.00162 -0.00827 -0.00989 -2.60851 D38 1.63692 0.00006 -0.00119 -0.00839 -0.00958 1.62734 D39 -0.48550 0.00004 -0.00156 -0.00794 -0.00951 -0.49501 D40 -0.55890 -0.00004 -0.00128 -0.00933 -0.01061 -0.56951 D41 -2.60655 0.00000 -0.00086 -0.00944 -0.01030 -2.61685 D42 1.55422 -0.00001 -0.00123 -0.00899 -0.01023 1.54399 D43 -2.74799 -0.00001 0.00111 -0.00011 0.00100 -2.74699 D44 -0.70940 -0.00002 0.00077 -0.00013 0.00064 -0.70876 D45 1.42053 0.00003 0.00109 0.00028 0.00137 1.42190 D46 -0.63452 0.00001 0.00093 0.00034 0.00127 -0.63325 D47 1.40407 0.00000 0.00059 0.00032 0.00091 1.40498 D48 -2.74919 0.00006 0.00091 0.00073 0.00164 -2.74755 D49 1.40239 0.00002 0.00069 0.00067 0.00136 1.40375 D50 -2.84220 0.00001 0.00035 0.00065 0.00100 -2.84120 D51 -0.71227 0.00006 0.00066 0.00106 0.00173 -0.71054 D52 -0.51274 -0.00009 -0.00080 -0.00109 -0.00189 -0.51463 D53 1.52389 0.00001 -0.00009 -0.00060 -0.00068 1.52320 D54 -2.62772 0.00001 0.00034 -0.00047 -0.00013 -2.62785 D55 -2.62760 -0.00003 -0.00100 -0.00051 -0.00150 -2.62910 D56 -0.59098 0.00006 -0.00029 -0.00001 -0.00030 -0.59127 D57 1.54060 0.00006 0.00014 0.00012 0.00026 1.54086 D58 1.60830 -0.00006 -0.00078 -0.00087 -0.00165 1.60666 D59 -2.63826 0.00004 -0.00007 -0.00037 -0.00044 -2.63870 D60 -0.50668 0.00004 0.00036 -0.00024 0.00011 -0.50657 D61 -1.15159 0.00001 0.00099 -0.00573 -0.00473 -1.15632 D62 0.89212 0.00002 0.00087 -0.00604 -0.00517 0.88696 D63 3.01415 0.00008 0.00112 -0.00583 -0.00470 3.00945 D64 3.00993 -0.00003 0.00114 -0.00530 -0.00415 3.00577 D65 -1.22955 -0.00003 0.00102 -0.00561 -0.00459 -1.23413 D66 0.89248 0.00003 0.00127 -0.00540 -0.00412 0.88836 D67 0.97903 -0.00001 0.00110 -0.00556 -0.00446 0.97457 D68 3.02274 -0.00001 0.00098 -0.00587 -0.00489 3.01785 D69 -1.13842 0.00005 0.00123 -0.00566 -0.00443 -1.14285 D70 0.44122 0.00007 -0.00096 0.00123 0.00026 0.44148 D71 2.48650 -0.00002 -0.00049 0.00062 0.00012 2.48662 D72 -1.69467 0.00000 -0.00056 0.00010 -0.00046 -1.69513 D73 -1.67232 0.00005 -0.00088 0.00067 -0.00021 -1.67253 D74 0.37295 -0.00004 -0.00041 0.00006 -0.00034 0.37261 D75 2.47497 -0.00002 -0.00047 -0.00045 -0.00093 2.47405 D76 2.56444 0.00006 -0.00066 0.00111 0.00045 2.56489 D77 -1.67347 -0.00003 -0.00019 0.00050 0.00031 -1.67316 D78 0.42855 -0.00002 -0.00026 -0.00001 -0.00027 0.42828 D79 3.08263 -0.00012 -0.00013 0.00507 0.00494 3.08757 D80 -1.17671 -0.00009 0.00018 0.00547 0.00565 -1.17106 D81 0.96144 -0.00006 -0.00031 0.00584 0.00553 0.96697 D82 0.93835 0.00002 0.00013 0.00502 0.00514 0.94350 D83 2.96220 0.00006 0.00043 0.00542 0.00585 2.96805 D84 -1.18284 0.00009 -0.00006 0.00579 0.00573 -1.17711 D85 -1.08501 -0.00007 -0.00023 0.00452 0.00429 -1.08072 D86 0.93884 -0.00003 0.00007 0.00493 0.00500 0.94383 D87 3.07699 0.00000 -0.00042 0.00529 0.00488 3.08186 D88 1.15573 -0.00014 -0.00042 -0.00921 -0.00964 1.14609 D89 -1.92386 -0.00020 0.00024 -0.01028 -0.01004 -1.93390 D90 -0.95172 -0.00010 -0.00036 -0.00900 -0.00937 -0.96109 D91 2.25187 -0.00015 0.00031 -0.01007 -0.00977 2.24210 D92 -3.00154 -0.00006 -0.00080 -0.00894 -0.00974 -3.01127 D93 0.20205 -0.00011 -0.00013 -0.01000 -0.01014 0.19192 D94 -3.00910 -0.00008 0.00031 0.00016 0.00047 -3.00863 D95 0.08006 -0.00005 0.00092 -0.00042 0.00050 0.08056 D96 0.07129 -0.00003 -0.00035 0.00121 0.00086 0.07216 D97 -3.12273 0.00000 0.00026 0.00063 0.00089 -3.12185 D98 3.02047 0.00013 -0.00066 0.00066 0.00000 3.02047 D99 -0.08147 0.00004 -0.00066 0.00045 -0.00021 -0.08168 D100 -0.05987 0.00007 0.00000 -0.00040 -0.00040 -0.06027 D101 3.12137 -0.00001 -0.00001 -0.00060 -0.00061 3.12076 D102 -0.01101 -0.00005 0.00034 -0.00095 -0.00061 -0.01162 D103 3.09048 0.00004 0.00047 -0.00078 -0.00031 3.09018 D104 -3.10012 -0.00008 -0.00027 -0.00038 -0.00065 -3.10077 D105 0.00138 0.00001 -0.00014 -0.00020 -0.00034 0.00103 D106 -0.01186 -0.00005 0.00037 -0.00068 -0.00032 -0.01217 D107 -3.10046 -0.00009 -0.00011 -0.00016 -0.00027 -3.10073 D108 3.09019 0.00004 0.00037 -0.00047 -0.00010 3.09009 D109 0.00159 -0.00001 -0.00011 0.00005 -0.00006 0.00153 D110 3.02221 0.00012 0.00058 -0.00099 -0.00041 3.02180 D111 -0.06071 0.00008 0.00002 -0.00012 -0.00010 -0.06081 D112 -0.07916 0.00003 0.00045 -0.00117 -0.00071 -0.07987 D113 3.12111 -0.00001 -0.00011 -0.00030 -0.00041 3.12070 D114 -3.01083 -0.00007 -0.00094 0.00180 0.00086 -3.00997 D115 0.07214 -0.00003 -0.00037 0.00093 0.00056 0.07270 D116 0.07781 -0.00003 -0.00046 0.00127 0.00081 0.07862 D117 -3.12240 0.00001 0.00011 0.00040 0.00051 -3.12189 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.030185 0.001800 NO RMS Displacement 0.006437 0.001200 NO Predicted change in Energy=-6.624710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:04:06 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.405175 1.545916 1.752482 2 1 0 -0.497446 0.473398 1.429101 3 1 0 -1.375183 1.823538 2.249856 4 6 0 -0.233420 2.419044 0.516700 5 1 0 -0.331965 3.496732 0.814021 6 1 0 -1.080207 2.190562 -0.184000 7 6 0 1.083771 2.207534 -0.208264 8 1 0 1.479436 1.183431 0.025887 9 1 0 0.912821 2.252191 -1.315683 10 6 0 2.115201 3.249824 0.177185 11 1 0 2.174430 3.296748 1.298988 12 1 0 1.774918 4.259448 -0.174166 13 6 0 3.491000 2.957470 -0.389833 14 1 0 3.586106 3.435056 -1.400342 15 1 0 3.624159 1.853262 -0.536687 16 6 0 4.591289 3.478505 0.518559 17 1 0 5.528330 3.627176 -0.078870 18 1 0 4.295712 4.484069 0.919079 19 6 0 4.869295 2.521108 1.660774 20 1 0 3.928377 1.959648 1.914796 21 1 0 5.624773 1.759775 1.331900 22 6 0 5.367257 3.219838 2.910075 23 1 0 6.376678 3.663943 2.705747 24 1 0 4.678116 4.067823 3.166821 25 6 0 5.461627 2.268779 4.089929 26 1 0 5.596155 1.218256 3.719066 27 1 0 6.370279 2.526056 4.696986 28 6 0 4.255774 2.313610 5.019385 29 1 0 4.398935 1.537690 5.821077 30 1 0 4.228457 3.313558 5.531178 31 6 0 2.984117 2.069788 4.315350 32 6 0 2.724034 0.819725 3.733634 33 6 0 2.051543 3.104929 4.154736 34 6 0 1.596544 0.634556 2.934270 35 1 0 3.424065 0.013446 3.866086 36 6 0 0.916803 2.915426 3.366874 37 1 0 2.228611 4.063001 4.611378 38 6 0 0.702125 1.692284 2.714012 39 1 0 1.433825 -0.315252 2.455538 40 1 0 0.226583 3.727497 3.219160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124887 1.807467 0.000000 4 C 1.522829 2.165115 2.159185 0.000000 5 H 2.166045 3.089702 2.439160 1.122285 0.000000 6 H 2.149697 2.427006 2.478986 1.122601 1.806098 7 C 2.549357 2.861545 3.498037 1.518321 2.170577 8 H 2.581528 2.526108 3.674864 2.168297 3.041988 9 H 3.413147 3.561853 4.258142 2.167795 2.762972 10 C 3.425953 4.012700 4.302677 2.514256 2.540698 11 H 3.150465 3.889365 3.959072 2.679567 2.560703 12 H 3.978446 4.697689 4.661832 2.810303 2.448919 13 C 4.664995 5.038535 5.650973 3.870789 4.044148 14 H 5.425815 5.783819 6.366735 4.392733 4.500943 15 H 4.644382 4.770323 5.723558 4.038644 4.491806 16 C 5.497465 5.979547 6.429237 4.939664 4.932146 17 H 6.549196 6.966367 7.505635 5.917097 5.929361 18 H 5.605857 6.270564 6.403783 4.993923 4.732998 19 C 5.364647 5.748800 6.310874 5.230394 5.359286 20 H 4.356281 4.693906 5.315875 4.414325 4.660992 21 H 6.048379 6.256659 7.060176 5.951269 6.226391 22 C 6.120702 6.643114 6.917082 6.143052 6.078754 23 H 7.168561 7.685245 7.980368 7.073548 6.972265 24 H 5.848095 6.536514 6.520741 5.819347 5.564417 25 C 6.356536 6.768601 7.094087 6.724887 6.767950 26 H 6.323825 6.552154 7.150139 6.758770 6.983792 27 H 7.452351 7.877698 8.153168 7.816334 7.806389 28 C 5.743383 6.234551 6.294294 6.359100 6.334999 29 H 6.295475 6.663086 6.795275 7.097317 7.161695 30 H 6.234873 6.872242 6.662433 6.771520 6.563732 31 C 4.281358 4.795850 4.830155 4.990417 5.029103 32 C 3.774157 3.976022 4.473568 4.653280 5.002962 33 C 3.773169 4.566332 4.124680 4.350494 4.122499 34 C 2.496813 2.583854 3.273111 3.518211 4.050513 35 H 4.634530 4.639904 5.377863 5.512031 5.962898 36 C 2.495886 3.423240 2.773653 3.113343 2.900758 37 H 4.630964 5.517565 4.855853 5.052779 4.614882 38 C 1.473796 2.139076 2.132574 2.496318 2.816974 39 H 2.709271 2.324940 3.536559 3.743683 4.510411 40 H 2.703620 3.783873 2.670256 3.037589 2.479904 6 7 8 9 10 6 H 0.000000 7 C 2.164181 0.000000 8 H 2.758648 1.122571 0.000000 9 H 2.292742 1.121425 1.806408 0.000000 10 C 3.385723 1.516175 2.167271 2.160936 0.000000 11 H 3.743736 2.155860 2.563184 3.085330 1.124345 12 H 3.525922 2.165456 3.096645 2.464824 1.121865 13 C 4.639660 2.527869 2.714116 2.828714 1.516511 14 H 4.980234 3.031425 3.397352 2.924515 2.164824 15 H 4.729611 2.585912 2.316247 2.849093 2.176454 16 C 5.858179 3.800832 3.897912 4.289455 2.509950 17 H 6.763703 4.667572 4.730370 4.972244 3.443459 18 H 5.947896 4.095129 4.429832 4.628109 2.613120 19 C 6.237710 4.233418 3.994168 4.958357 3.212024 20 H 5.435456 3.558176 3.188699 4.428900 2.823376 21 H 6.887691 4.815941 4.384251 5.427215 3.983805 22 C 7.225130 5.394168 5.251727 6.215736 4.247994 23 H 8.131828 6.215099 6.108810 6.929551 4.972455 24 H 6.921734 5.269838 5.330735 6.129178 4.021888 25 C 7.814613 6.135458 5.792431 7.064882 5.241238 26 H 7.794428 6.063349 5.530656 6.953512 5.365559 27 H 8.913266 7.218733 6.895081 8.124717 6.249650 28 C 7.454062 6.115650 5.824120 7.163253 5.376379 29 H 8.155255 6.913173 6.498707 7.974763 6.324584 30 H 7.880754 6.637284 6.511742 7.681110 5.756314 31 C 6.064442 4.908500 4.631326 6.002672 4.389978 32 C 5.630213 4.489436 3.927937 5.552301 4.350216 33 C 5.428495 4.558253 4.589865 5.652375 3.980698 34 C 4.394287 3.551439 2.962038 4.598513 3.835381 35 H 6.436731 5.185686 4.460670 6.178112 5.078904 36 C 4.137896 3.648370 3.805070 4.729296 3.423755 37 H 6.119637 5.289836 5.466252 6.335645 4.509566 38 C 3.438526 2.991794 2.844145 4.073859 3.295179 39 H 4.423417 3.685489 2.855054 4.591875 4.285432 40 H 3.956181 3.846076 4.270703 4.817910 3.612293 11 12 13 14 15 11 H 0.000000 12 H 1.804600 0.000000 13 C 2.168083 2.164855 0.000000 14 H 3.049317 2.337420 1.121722 0.000000 15 H 2.748648 3.056279 1.121861 1.802614 0.000000 16 C 2.546236 3.003612 1.518977 2.166670 2.165710 17 H 3.640923 3.807486 2.167007 2.356996 2.642392 18 H 2.460467 2.756817 2.165945 2.642665 3.080809 19 C 2.827509 3.995497 2.509004 3.442718 2.612512 20 H 2.289844 3.780241 2.549169 3.644738 2.472577 21 H 3.777332 4.830939 2.991960 3.798403 2.739126 22 C 3.577102 4.847497 3.805072 4.668887 4.097083 23 H 4.446649 5.461201 4.290555 4.969874 4.622586 24 H 3.217422 4.430291 3.910489 4.738339 4.441968 25 C 4.433028 5.978050 4.942260 5.917842 4.995450 26 H 4.678153 6.245635 4.933517 5.929825 4.733227 27 H 5.453944 6.917377 5.861066 6.764266 5.948542 28 C 4.374918 6.075681 5.500825 6.551258 5.610775 29 H 5.337790 7.087762 6.435489 7.510630 6.412568 30 H 4.704332 6.282158 5.977375 6.962280 6.270297 31 C 3.355513 5.139311 4.814941 5.907239 4.898857 32 C 3.516420 5.291824 4.707565 5.825875 4.484870 33 C 2.864820 4.488744 4.769370 5.772586 5.103846 34 C 3.177321 4.778497 4.475998 5.530824 4.200478 35 H 4.351053 6.088666 5.175385 6.282431 4.775916 36 C 2.450140 3.883519 4.554241 5.488309 4.867829 37 H 3.400296 4.811014 5.275220 6.194989 5.773481 38 C 2.596976 4.010335 4.360318 5.318130 4.373927 39 H 3.864278 5.287680 4.799876 5.793524 4.295745 40 H 2.768883 3.767622 4.926885 5.719415 5.400247 16 17 18 19 20 16 C 0.000000 17 H 1.121191 0.000000 18 H 1.122026 1.802641 0.000000 19 C 1.516097 2.164272 2.175391 0.000000 20 H 2.166993 3.052082 2.738446 1.124763 0.000000 21 H 2.164172 2.342383 3.059183 1.121843 1.804848 22 C 2.527525 3.020871 2.590474 1.515566 2.156162 23 H 2.829451 2.911209 2.862728 2.161074 3.086163 24 H 2.714430 3.384013 2.317723 2.167269 2.563996 25 C 3.869833 4.385040 4.039946 2.513030 2.679108 26 H 4.044963 4.497979 4.494065 2.542108 2.566425 27 H 4.640174 4.972941 4.733944 3.386969 3.744901 28 C 4.661221 5.416369 4.639504 3.420487 3.141806 29 H 5.649819 6.360099 5.720261 4.300752 3.957082 30 H 5.028440 5.767206 4.758790 4.002334 3.873156 31 C 4.356961 5.311087 4.368489 3.286999 2.581940 32 C 4.570827 5.502821 4.880503 3.434181 2.461307 33 C 4.451028 5.503109 4.172265 3.807942 3.138710 34 C 4.784580 5.787377 5.115199 3.986449 2.869258 35 H 4.957317 5.748883 5.425044 3.638745 2.801708 36 C 4.683141 5.800510 4.457507 4.323015 3.477300 37 H 4.761834 5.751219 4.252444 4.249319 3.819012 38 C 4.810011 5.902224 4.891801 4.377393 3.334506 39 H 5.302269 6.223418 5.795221 4.525378 3.419117 40 H 5.138668 6.244644 4.735038 5.043681 4.304640 21 22 23 24 25 21 H 0.000000 22 C 2.165349 0.000000 23 H 2.465496 1.121566 0.000000 24 H 3.096801 1.122458 1.805774 0.000000 25 C 2.809347 1.518379 2.167893 2.168542 0.000000 26 H 2.447984 2.170989 2.759967 3.044306 1.122157 27 H 3.530831 2.163431 2.293438 2.753518 1.122656 28 C 3.972208 2.550653 3.416804 2.586044 1.523148 29 H 4.658831 3.498742 4.258837 3.677579 2.158860 30 H 4.690189 2.859341 3.566606 2.522160 2.165518 31 C 3.996267 2.996125 4.079414 2.860226 2.495690 32 C 3.881534 3.664071 4.742144 3.832734 3.117871 33 C 4.748243 3.543493 4.595525 2.966821 3.511697 34 C 4.478877 4.571930 5.663841 4.619252 4.352597 35 H 3.783502 3.869225 4.836366 4.301115 3.047670 36 C 5.257531 4.484180 5.550459 3.938974 4.647191 37 H 5.252975 3.668304 4.582263 2.843738 3.734104 38 C 5.113439 4.912771 6.007334 4.653680 4.987821 39 H 4.809610 5.308046 6.350464 5.499336 5.056841 40 H 6.047655 5.174918 6.171814 4.464830 5.503797 26 27 28 29 30 26 H 0.000000 27 H 1.807190 0.000000 28 C 2.165006 2.149466 0.000000 29 H 2.440046 2.475206 1.124837 0.000000 30 H 3.089440 2.429699 1.123643 1.807432 0.000000 31 C 2.811300 3.438011 1.473848 2.133554 2.138594 32 C 2.899675 4.139410 2.496212 2.770954 3.422522 33 C 4.039012 4.390969 2.496485 3.277679 2.584003 34 C 4.117463 5.428949 3.773385 4.123433 4.565956 35 H 2.488203 3.960275 2.704181 2.663772 3.782898 36 C 4.990066 5.626829 3.773818 4.477333 3.976150 37 H 4.497683 4.418478 2.708547 3.542721 2.325313 38 C 5.018602 6.062618 4.281263 4.831580 4.795829 39 H 4.612282 6.120923 4.631158 4.853053 5.517045 40 H 5.947983 6.432140 4.634033 5.382727 4.640233 31 32 33 34 35 31 C 0.000000 32 C 1.403101 0.000000 33 C 1.402500 2.419035 0.000000 34 C 2.427474 1.394455 2.792724 0.000000 35 H 2.150334 1.075953 3.394762 2.143337 0.000000 36 C 2.426622 2.791516 1.394372 2.419001 3.867437 37 H 2.152050 3.396280 1.076000 3.868648 4.287595 38 C 2.813233 2.426748 2.427382 1.402600 3.399225 39 H 3.398635 2.141575 3.868655 1.076009 2.461452 40 H 3.399062 3.867439 2.143215 3.394737 4.943337 36 37 38 39 40 36 C 0.000000 37 H 2.141625 0.000000 38 C 1.402995 3.398597 0.000000 39 H 3.396340 4.944535 2.152299 0.000000 40 H 1.075956 2.461493 2.150212 4.287700 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): 0.7057351 0.4779279 0.3307541 Leave Link 202 at Tue Nov 10 15:04:07 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:07 2009, MaxMem= 104857600 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= 556.365961095 ECS= 6.590058358 EG= 0.701859056 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.657878509 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 651.0977300173 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 Tue Nov 10 15:04:08 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:04:08 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:08 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.496644912716420E-01 DIIS: error= 9.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.496644912716420E-01 IErMin= 1 ErrMin= 9.60D-04 ErrMax= 9.60D-04 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 4.58D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.47D-04 MaxDP=2.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498342435599852E-01 Delta-E= -0.000169752288 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498342435599852E-01 IErMin= 2 ErrMin= 4.19D-04 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 4.58D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.74D-03 DE=-1.70D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498731894779212E-01 Delta-E= -0.000038945918 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498731894779212E-01 IErMin= 3 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00-0.599D+00 0.140D+01 Coeff: 0.196D+00-0.599D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.43D-04 DE=-3.89D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498739992140145E-01 Delta-E= -0.000000809736 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498739992140145E-01 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-01 0.268D+00-0.699D+00 0.152D+01 Coeff: -0.864D-01 0.268D+00-0.699D+00 0.152D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=3.47D-05 DE=-8.10D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498740235252626E-01 Delta-E= -0.000000024311 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498740235252626E-01 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01-0.744D-01 0.200D+00-0.562D+00 0.141D+01 Coeff: 0.239D-01-0.744D-01 0.200D+00-0.562D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=8.80D-06 DE=-2.43D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498740247311389E-01 Delta-E= -0.000000001206 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498740247311389E-01 IErMin= 6 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.197D-01-0.531D-01 0.162D+00-0.560D+00 0.144D+01 Coeff: -0.632D-02 0.197D-01-0.531D-01 0.162D+00-0.560D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.60D-06 DE=-1.21D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498740248526701E-01 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498740248526701E-01 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.348D-02 0.932D-02-0.317D-01 0.156D+00-0.762D+00 Coeff-Com: 0.163D+01 Coeff: 0.112D-02-0.348D-02 0.932D-02-0.317D-01 0.156D+00-0.762D+00 Coeff: 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.25D-06 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498740248873446E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498740248873446E-01 IErMin= 8 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.132D-02 0.351D-02-0.103D-01 0.313D-01 0.569D-02 Coeff-Com: -0.687D+00 0.166D+01 Coeff: 0.429D-03-0.132D-02 0.351D-02-0.103D-01 0.313D-01 0.569D-02 Coeff: -0.687D+00 0.166D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=1.47D-06 DE=-3.47D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498740248992817E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498740248992817E-01 IErMin= 9 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 6.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04 0.295D-03-0.760D-03 0.193D-02-0.349D-02 0.294D-01 Coeff-Com: -0.250D-01-0.317D+00 0.131D+01 Coeff: -0.958D-04 0.295D-03-0.760D-03 0.193D-02-0.349D-02 0.294D-01 Coeff: -0.250D-01-0.317D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=4.11D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498740248966669E-01 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.14D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.498740248992817E-01 IErMin=10 ErrMin= 5.14D-09 ErrMax= 5.14D-09 EMaxC= 1.00D-01 BMatC= 7.67D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-05-0.146D-04 0.363D-04-0.715D-04-0.291D-04-0.350D-02 Coeff-Com: 0.154D-01-0.110D-01-0.221D+00 0.122D+01 Coeff: 0.490D-05-0.146D-04 0.363D-04-0.715D-04-0.291D-04-0.350D-02 Coeff: 0.154D-01-0.110D-01-0.221D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=7.66D-08 DE= 2.61D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=4.79D-09 MaxDP=7.66D-08 DE= 2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498740248967E-01 A.U. after 11 cycles Convg = 0.4794D-08 -V/T = 0.9997 KE=-1.436708840373D+02 PE=-1.099130092310D+03 EE= 5.916533723048D+02 Leave Link 502 at Tue Nov 10 15:04:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:04:09 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:04:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:04:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21109625D-02 1.25079787D-02-3.48290089D-02 Cartesian Forces: Max 0.016933490 RMS 0.005203635 Leave Link 716 at Tue Nov 10 15:04:09 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:09 2009, MaxMem= 104857600 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 203.1959634997 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 Tue Nov 10 15:04:10 2009, MaxMem= 104857600 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 5.420D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:04:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:04:10 2009, MaxMem= 104857600 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= -231.084684716275 Leave Link 401 at Tue Nov 10 15:04:11 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:04:12 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000006 CU -0.000008 UV -0.000005 TOTAL -230.774797 ITN= 1 MaxIt= 64 E= -230.7747781585 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748030251 DE=-2.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748059336 DE=-2.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748064743 DE=-5.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748066037 DE=-1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748066396 DE=-3.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748066506 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7748066543 DE=-3.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748066557 ( 1) 0.9384182 ( 3)-0.1532918 ( 31)-0.1483725 ( 17) 0.1385314 ( 13)-0.1158189 ( 36)-0.1115847 ( 64)-0.1112859 ( 60)-0.0420347 ( 29)-0.0415851 ( 101)-0.0390872 ( 67) 0.0336819 ( 69)-0.0335446 ( 11)-0.0332353 ( 42) 0.0331915 ( 14)-0.0329064 ( 40)-0.0328278 ( 78) 0.0318280 ( 105) 0.0262821 ( 142) 0.0258365 ( 135) 0.0142920 ( 171) 0.0141573 ( 57) 0.0134983 ( 53)-0.0133169 ( 160) 0.0123501 ( 50) 0.0110921 ( 91)-0.0108929 ( 51)-0.0108879 ( 84) 0.0107168 ( 145)-0.0103248 ( 116)-0.0101408 ( 163)-0.0097887 ( 98) 0.0092860 ( 133) 0.0089439 ( 131)-0.0075202 ( 110) 0.0074757 ( 55) 0.0072403 ( 46)-0.0071614 ( 146) 0.0071093 ( 122) 0.0069731 ( 126)-0.0062214 ( 93) 0.0061801 ( 82)-0.0057609 ( 121) 0.0057398 ( 175)-0.0048584 ( 128)-0.0042206 ( 119) 0.0038977 ( 158) 0.0018029 ( 162) 0.0017857 ( 70)-0.0013021 ( 71) 0.0012861 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.138956D-06 0.189842D+01 3 -0.427330D-08 -0.111331D-07 0.189539D+01 4 0.216803D-08 -0.302385D-06 0.580473D-08 0.105999D+00 5 0.741498D-07 0.593650D-07 -0.603992D-06 -0.119889D-07 0.102862D+00 6 -0.349327D-07 -0.370740D-07 0.895565D-07 0.733458D-08 0.183489D-06 6 6 0.384757D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:04:38 2009, MaxMem= 104857600 cpu: 24.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:04:38 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432922 TIMES. Leave Link 702 at Tue Nov 10 15:04:42 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876491 KCalc= 0 KAssym= 608368 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:04:54 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39361523D-02 2.00196082D-02-5.31710287D-02 Cartesian Forces: Max 0.012810090 RMS 0.002600695 Leave Link 716 at Tue Nov 10 15:04:54 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:54 2009, MaxMem= 104857600 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= 85.924435222 ECS= 2.332452092 EG= 0.202963847 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.459851162 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 119.7442729964 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 Tue Nov 10 15:04:55 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:04:56 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392443050942575E-01 DIIS: error= 5.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392443050942575E-01 IErMin= 1 ErrMin= 5.09D-04 ErrMax= 5.09D-04 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 8.97D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.93D-04 MaxDP=9.76D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392107720559522E-01 Delta-E= -0.000033533038 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392107720559522E-01 IErMin= 2 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 8.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=6.84D-04 DE=-3.35D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392024405217484E-01 Delta-E= -0.000008331534 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392024405217484E-01 IErMin= 3 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D+00-0.745D+00 0.150D+01 Coeff: 0.242D+00-0.745D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=1.37D-04 DE=-8.33D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392021316929316E-01 Delta-E= -0.000000308829 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392021316929316E-01 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.362D+00-0.832D+00 0.159D+01 Coeff: -0.115D+00 0.362D+00-0.832D+00 0.159D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=2.84D-05 DE=-3.09D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392021215775173E-01 Delta-E= -0.000000010115 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392021215775173E-01 IErMin= 5 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-01-0.108D+00 0.250D+00-0.532D+00 0.136D+01 Coeff: 0.341D-01-0.108D+00 0.250D+00-0.532D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=4.40D-06 DE=-1.01D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392021212732345E-01 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392021212732345E-01 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01 0.756D-01-0.176D+00 0.380D+00-0.114D+01 0.189D+01 Coeff: -0.240D-01 0.756D-01-0.176D+00 0.380D+00-0.114D+01 0.189D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=3.62D-06 DE=-3.04D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392021211808782E-01 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392021211808782E-01 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 6.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.417D-01 0.975D-01-0.212D+00 0.679D+00-0.157D+01 Coeff-Com: 0.204D+01 Coeff: 0.133D-01-0.417D-01 0.975D-01-0.212D+00 0.679D+00-0.157D+01 Coeff: 0.204D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=2.37D-06 DE=-9.24D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392021211606135E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392021211606135E-01 IErMin= 8 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.692D-02-0.161D-01 0.347D-01-0.119D+00 0.361D+00 Coeff-Com: -0.707D+00 0.144D+01 Coeff: -0.220D-02 0.692D-02-0.161D-01 0.347D-01-0.119D+00 0.361D+00 Coeff: -0.707D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=4.54D-07 DE=-2.03D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392021211599314E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.65D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392021211599314E-01 IErMin= 9 ErrMin= 4.65D-09 ErrMax= 4.65D-09 EMaxC= 1.00D-01 BMatC= 3.09D-15 BMatP= 6.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04-0.253D-03 0.551D-03-0.112D-02 0.649D-02-0.400D-01 Coeff-Com: 0.117D+00-0.433D+00 0.135D+01 Coeff: 0.815D-04-0.253D-03 0.551D-03-0.112D-02 0.649D-02-0.400D-01 Coeff: 0.117D+00-0.433D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=6.19D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=9.73D-09 MaxDP=6.19D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392021211599E-01 A.U. after 10 cycles Convg = 0.9730D-08 -V/T = 1.0008 KE=-4.958725328770D+01 PE=-1.689988497647D+02 EE= 9.888103217713D+01 Leave Link 502 at Tue Nov 10 15:04:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:04:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:04:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:04:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90906870D-02 2.29934167D-02-6.11646026D-02 Cartesian Forces: Max 0.027773187 RMS 0.007169660 Leave Link 716 at Tue Nov 10 15:04:57 2009, MaxMem= 104857600 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: 0.039202121160 ONIOM: gridpoint 2 method: high system: model energy: -230.774806655700 ONIOM: gridpoint 3 method: low system: real energy: -0.049874024897 ONIOM: extrapolated energy = -230.863882801757 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69564278D-02 9.53417021D-03-2.68354350D-02 ONIOM: Dipole moment (Debye): X= 0.0431 Y= 0.0242 Z= -0.0682 Tot= 0.0842 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:04:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69564278D-02 9.53417021D-03-2.68354350D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100714 -0.000023699 0.000130396 2 1 0.000046766 0.000033245 -0.000006669 3 1 0.000036877 -0.000063664 -0.000030217 4 6 -0.000149737 0.000098351 -0.000054158 5 1 0.000026178 -0.000032139 0.000009243 6 1 0.000048620 -0.000016070 0.000028613 7 6 0.000273680 0.000013722 0.000101433 8 1 0.000010110 0.000082252 -0.000073009 9 1 -0.000034253 -0.000010822 -0.000068410 10 6 -0.000160625 -0.000196742 -0.000359096 11 1 0.000095934 0.000070117 0.000168797 12 1 0.000021186 -0.000030687 0.000040579 13 6 -0.000080505 0.000103709 -0.000195051 14 1 -0.000021313 -0.000031758 0.000135353 15 1 -0.000085794 -0.000011697 0.000064843 16 6 -0.000106530 0.000197421 0.000147722 17 1 0.000112788 -0.000011350 -0.000129221 18 1 0.000018511 -0.000066168 -0.000002969 19 6 -0.000001541 -0.000120368 -0.000100577 20 1 0.000017215 -0.000043656 -0.000017646 21 1 -0.000005938 -0.000018698 0.000041926 22 6 -0.000133845 0.000013523 0.000113765 23 1 0.000038593 -0.000064215 -0.000000892 24 1 -0.000020071 -0.000038338 -0.000034254 25 6 0.000087244 0.000094385 0.000351120 26 1 0.000122137 0.000028910 -0.000085426 27 1 -0.000029884 -0.000102760 -0.000052501 28 6 -0.000014902 -0.000110709 -0.000192095 29 1 -0.000104564 0.000068384 -0.000018128 30 1 0.000043211 0.000159216 0.000066328 31 6 0.000115549 -0.000110985 0.000009288 32 6 -0.000010971 0.000074447 -0.000032836 33 6 -0.000053247 -0.000004683 0.000059709 34 6 0.000050312 0.000035049 0.000009473 35 1 -0.000025336 -0.000002734 -0.000017019 36 6 0.000017138 0.000021769 0.000006459 37 1 -0.000011772 0.000016372 -0.000019499 38 6 -0.000025028 -0.000005799 -0.000038043 39 1 -0.000010796 0.000004210 0.000009977 40 1 0.000005319 0.000002659 0.000032694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359096 RMS 0.000091524 Leave Link 716 at Tue Nov 10 15:04:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199597 RMS 0.000049953 Search for a local minimum. Step number 33 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49953D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -8.46D-06 DEPred=-6.62D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 5.51D-02 DXNew= 2.5227D+00 1.6517D-01 Trust test= 1.28D+00 RLast= 5.51D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00119 0.00130 0.00228 0.00272 0.00405 Eigenvalues --- 0.00618 0.01026 0.01147 0.01601 0.01719 Eigenvalues --- 0.01856 0.01885 0.01922 0.02030 0.02305 Eigenvalues --- 0.02358 0.02434 0.02745 0.03287 0.03530 Eigenvalues --- 0.03596 0.03742 0.03969 0.04327 0.04448 Eigenvalues --- 0.04613 0.04746 0.04792 0.04832 0.04869 Eigenvalues --- 0.04926 0.05049 0.05052 0.05609 0.05982 Eigenvalues --- 0.06328 0.07218 0.07346 0.08019 0.08154 Eigenvalues --- 0.08185 0.08401 0.08425 0.08584 0.08756 Eigenvalues --- 0.08842 0.09374 0.09504 0.09682 0.10314 Eigenvalues --- 0.11945 0.12017 0.12193 0.12415 0.12508 Eigenvalues --- 0.12773 0.13466 0.14018 0.15585 0.15950 Eigenvalues --- 0.16004 0.16027 0.16073 0.19049 0.20444 Eigenvalues --- 0.21044 0.21919 0.22420 0.22726 0.23041 Eigenvalues --- 0.23966 0.24112 0.24491 0.27187 0.28473 Eigenvalues --- 0.29220 0.29589 0.30557 0.31782 0.33479 Eigenvalues --- 0.35570 0.35753 0.36601 0.36761 0.37006 Eigenvalues --- 0.37018 0.37163 0.37188 0.37216 0.37226 Eigenvalues --- 0.37230 0.37230 0.37232 0.37233 0.37239 Eigenvalues --- 0.37261 0.37289 0.37308 0.37356 0.37396 Eigenvalues --- 0.37561 0.37828 0.38606 0.39321 0.39666 Eigenvalues --- 0.41315 0.42591 0.45018 0.46172 0.47165 Eigenvalues --- 0.49811 0.50151 0.52606 0.594481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.42103274D-06. DIIS coeffs: 1.48443 -0.46939 -0.13039 0.05210 0.06324 Iteration 1 RMS(Cart)= 0.00423935 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12406 -0.00003 -0.00001 -0.00008 -0.00009 2.12397 R2 2.12573 -0.00006 -0.00024 -0.00003 -0.00027 2.12546 R3 2.87773 0.00008 -0.00001 0.00035 0.00033 2.87806 R4 2.78507 0.00000 0.00010 -0.00015 -0.00005 2.78502 R5 2.12081 -0.00003 -0.00020 -0.00001 -0.00021 2.12060 R6 2.12141 -0.00005 -0.00007 -0.00010 -0.00017 2.12124 R7 2.86921 0.00012 0.00042 -0.00003 0.00040 2.86961 R8 2.12135 -0.00009 -0.00012 -0.00019 -0.00031 2.12104 R9 2.11919 0.00007 0.00024 -0.00001 0.00023 2.11941 R10 2.86516 -0.00020 0.00001 -0.00070 -0.00068 2.86447 R11 2.12470 0.00018 0.00046 0.00007 0.00053 2.12524 R12 2.12002 -0.00005 0.00012 -0.00021 -0.00010 2.11992 R13 2.86579 -0.00015 0.00027 -0.00077 -0.00050 2.86529 R14 2.11975 -0.00014 0.00000 -0.00043 -0.00043 2.11932 R15 2.12001 -0.00001 0.00009 -0.00008 0.00001 2.12002 R16 2.87045 0.00011 -0.00012 0.00017 0.00006 2.87051 R17 2.11874 0.00016 0.00033 0.00012 0.00045 2.11919 R18 2.12032 -0.00006 0.00001 -0.00028 -0.00028 2.12005 R19 2.86501 0.00018 -0.00037 0.00059 0.00022 2.86523 R20 2.12549 0.00000 0.00023 -0.00026 -0.00002 2.12547 R21 2.11998 0.00000 0.00005 -0.00018 -0.00013 2.11984 R22 2.86401 0.00017 0.00001 0.00029 0.00031 2.86431 R23 2.11945 0.00001 0.00031 -0.00014 0.00017 2.11962 R24 2.12114 -0.00002 -0.00005 -0.00003 -0.00008 2.12106 R25 2.86932 0.00001 -0.00016 0.00024 0.00008 2.86940 R26 2.12057 0.00002 0.00012 -0.00014 -0.00002 2.12055 R27 2.12151 -0.00008 -0.00012 -0.00010 -0.00023 2.12128 R28 2.87833 -0.00005 -0.00029 0.00006 -0.00023 2.87810 R29 2.12563 -0.00007 -0.00018 -0.00007 -0.00025 2.12538 R30 2.12338 0.00017 0.00010 0.00022 0.00032 2.12370 R31 2.78517 -0.00005 -0.00016 0.00019 0.00002 2.78519 R32 2.65148 -0.00006 0.00000 -0.00009 -0.00009 2.65139 R33 2.65034 0.00005 -0.00002 0.00009 0.00007 2.65042 R34 2.63514 -0.00004 -0.00002 -0.00015 -0.00017 2.63497 R35 2.03326 -0.00002 -0.00001 -0.00001 -0.00001 2.03324 R36 2.63498 -0.00001 0.00004 0.00000 0.00004 2.63502 R37 2.03335 0.00000 0.00000 0.00000 0.00001 2.03335 R38 2.65053 -0.00002 0.00012 -0.00015 -0.00002 2.65051 R39 2.03336 -0.00001 0.00002 -0.00003 -0.00001 2.03336 R40 2.65128 0.00003 -0.00001 0.00000 -0.00001 2.65127 R41 2.03326 -0.00001 -0.00002 -0.00001 -0.00003 2.03323 A1 1.86703 0.00000 0.00001 0.00009 0.00010 1.86712 A2 1.89957 0.00000 -0.00015 -0.00026 -0.00040 1.89917 A3 1.92212 0.00000 0.00031 -0.00063 -0.00032 1.92181 A4 1.89079 0.00001 0.00019 0.00051 0.00070 1.89149 A5 1.91230 0.00001 0.00018 0.00029 0.00048 1.91278 A6 1.96899 -0.00002 -0.00052 0.00002 -0.00052 1.96848 A7 1.90253 -0.00005 0.00000 0.00033 0.00033 1.90286 A8 1.88047 0.00000 0.00019 -0.00014 0.00006 1.88053 A9 1.98827 0.00006 -0.00045 -0.00014 -0.00060 1.98767 A10 1.86980 0.00002 0.00016 0.00033 0.00049 1.87028 A11 1.91393 0.00000 -0.00007 0.00002 -0.00004 1.91389 A12 1.90499 -0.00004 0.00020 -0.00037 -0.00017 1.90482 A13 1.91056 0.00006 0.00037 -0.00004 0.00034 1.91090 A14 1.91104 -0.00003 -0.00029 -0.00023 -0.00052 1.91052 A15 1.95305 -0.00002 -0.00039 0.00036 -0.00003 1.95302 A16 1.87134 -0.00002 -0.00005 -0.00008 -0.00013 1.87121 A17 1.91170 -0.00004 0.00004 0.00012 0.00016 1.91186 A18 1.90432 0.00005 0.00033 -0.00015 0.00019 1.90451 A19 1.89460 0.00006 0.00055 0.00016 0.00071 1.89531 A20 1.90997 0.00004 -0.00012 0.00039 0.00027 1.91024 A21 1.97097 -0.00004 0.00041 -0.00033 0.00008 1.97106 A22 1.86596 -0.00002 -0.00024 -0.00001 -0.00025 1.86570 A23 1.91060 -0.00006 -0.00064 -0.00024 -0.00088 1.90973 A24 1.90876 0.00002 0.00001 0.00005 0.00005 1.90881 A25 1.90887 -0.00001 0.00004 -0.00003 0.00001 1.90888 A26 1.92450 -0.00005 -0.00021 -0.00061 -0.00081 1.92369 A27 1.94703 0.00001 -0.00003 0.00001 -0.00002 1.94702 A28 1.86615 0.00003 0.00006 0.00050 0.00057 1.86671 A29 1.90845 0.00003 -0.00014 0.00027 0.00013 1.90858 A30 1.90702 0.00000 0.00028 -0.00012 0.00015 1.90717 A31 1.90944 -0.00002 -0.00040 -0.00011 -0.00051 1.90893 A32 1.90717 0.00000 -0.00003 -0.00010 -0.00014 1.90703 A33 1.94633 0.00000 -0.00004 0.00017 0.00013 1.94646 A34 1.86663 0.00001 -0.00014 0.00025 0.00011 1.86673 A35 1.90915 0.00000 -0.00008 0.00011 0.00003 1.90918 A36 1.92337 0.00000 0.00068 -0.00031 0.00037 1.92374 A37 1.90920 0.00002 0.00011 -0.00010 0.00001 1.90921 A38 1.90835 0.00004 0.00002 0.00038 0.00041 1.90876 A39 1.97158 -0.00004 -0.00058 0.00014 -0.00043 1.97115 A40 1.86585 -0.00003 0.00045 -0.00034 0.00011 1.86597 A41 1.89529 0.00001 -0.00019 0.00008 -0.00010 1.89519 A42 1.91056 0.00001 0.00023 -0.00019 0.00003 1.91060 A43 1.90508 -0.00003 0.00005 -0.00068 -0.00062 1.90446 A44 1.91253 -0.00008 -0.00056 0.00026 -0.00030 1.91224 A45 1.95215 0.00013 0.00083 0.00022 0.00106 1.95321 A46 1.87035 0.00005 0.00002 0.00033 0.00035 1.87070 A47 1.91097 -0.00008 -0.00056 -0.00016 -0.00072 1.91025 A48 1.91094 0.00000 0.00017 0.00003 0.00020 1.91113 A49 1.91455 -0.00008 -0.00034 -0.00053 -0.00087 1.91368 A50 1.90386 0.00011 0.00007 0.00060 0.00067 1.90453 A51 1.98945 -0.00014 -0.00077 -0.00048 -0.00125 1.98820 A52 1.87152 -0.00006 -0.00029 -0.00028 -0.00057 1.87095 A53 1.90090 0.00014 0.00142 0.00024 0.00166 1.90255 A54 1.87975 0.00004 -0.00006 0.00047 0.00041 1.88016 A55 1.89004 0.00002 0.00031 0.00050 0.00081 1.89085 A56 1.90010 -0.00001 -0.00037 -0.00027 -0.00065 1.89945 A57 1.96786 0.00005 0.00020 -0.00003 0.00017 1.96803 A58 1.86747 0.00000 0.00011 -0.00015 -0.00004 1.86743 A59 1.91362 -0.00006 -0.00026 -0.00027 -0.00053 1.91309 A60 1.92178 0.00000 0.00001 0.00022 0.00023 1.92201 A61 2.10060 0.00004 0.00028 -0.00017 0.00011 2.10072 A62 2.10171 -0.00001 -0.00018 0.00022 0.00004 2.10175 A63 2.07926 -0.00003 -0.00011 -0.00004 -0.00014 2.07911 A64 2.10116 0.00002 0.00001 0.00000 0.00001 2.10117 A65 2.08977 0.00002 0.00019 -0.00002 0.00017 2.08995 A66 2.09107 -0.00004 -0.00020 0.00001 -0.00019 2.09088 A67 2.10079 0.00001 0.00012 -0.00001 0.00010 2.10089 A68 2.09342 0.00002 0.00003 0.00010 0.00013 2.09355 A69 2.08831 -0.00003 -0.00014 -0.00012 -0.00026 2.08806 A70 2.10074 0.00004 0.00008 0.00006 0.00014 2.10088 A71 2.08809 -0.00001 -0.00004 0.00001 -0.00003 2.08806 A72 2.09367 -0.00003 -0.00004 -0.00007 -0.00011 2.09355 A73 2.10126 -0.00001 -0.00002 -0.00007 -0.00008 2.10118 A74 2.09099 -0.00002 -0.00008 -0.00006 -0.00014 2.09085 A75 2.08972 0.00003 0.00010 0.00014 0.00023 2.08996 A76 2.10211 -0.00003 -0.00002 -0.00035 -0.00037 2.10175 A77 2.10034 0.00006 0.00010 0.00035 0.00045 2.10079 A78 2.07922 -0.00003 -0.00012 0.00002 -0.00010 2.07912 D1 2.96004 0.00002 0.00524 0.00201 0.00724 2.96729 D2 0.93662 0.00001 0.00494 0.00152 0.00647 0.94309 D3 -1.17946 0.00002 0.00484 0.00218 0.00702 -1.17244 D4 0.93589 0.00002 0.00520 0.00177 0.00696 0.94286 D5 -1.08753 0.00001 0.00490 0.00128 0.00619 -1.08134 D6 3.07957 0.00002 0.00480 0.00194 0.00674 3.08631 D7 -1.18429 0.00001 0.00517 0.00103 0.00620 -1.17808 D8 3.07548 0.00000 0.00488 0.00055 0.00543 3.08090 D9 0.95940 0.00001 0.00477 0.00121 0.00598 0.96538 D10 0.17990 -0.00003 -0.00205 -0.00157 -0.00362 0.17628 D11 -3.02139 -0.00003 -0.00279 -0.00118 -0.00397 -3.02536 D12 2.22895 -0.00003 -0.00174 -0.00166 -0.00340 2.22555 D13 -0.97233 -0.00003 -0.00248 -0.00127 -0.00375 -0.97609 D14 -1.94628 -0.00002 -0.00172 -0.00080 -0.00251 -1.94879 D15 1.13562 -0.00002 -0.00246 -0.00041 -0.00287 1.13275 D16 0.41787 0.00002 0.00021 0.00143 0.00164 0.41952 D17 2.46465 0.00002 0.00020 0.00117 0.00138 2.46603 D18 -1.70483 0.00005 0.00017 0.00106 0.00124 -1.70359 D19 2.55531 0.00000 -0.00015 0.00178 0.00162 2.55693 D20 -1.68109 0.00000 -0.00016 0.00152 0.00135 -1.67974 D21 0.43261 0.00003 -0.00020 0.00141 0.00121 0.43382 D22 -1.68452 0.00001 0.00012 0.00197 0.00209 -1.68243 D23 0.36226 0.00000 0.00011 0.00171 0.00182 0.36408 D24 2.47597 0.00004 0.00008 0.00160 0.00168 2.47765 D25 0.88771 0.00004 -0.00157 -0.00114 -0.00271 0.88500 D26 -1.14290 0.00001 -0.00153 -0.00143 -0.00295 -1.14586 D27 3.00971 -0.00002 -0.00173 -0.00154 -0.00327 3.00644 D28 -1.23433 0.00001 -0.00181 -0.00141 -0.00322 -1.23755 D29 3.01824 -0.00002 -0.00176 -0.00170 -0.00346 3.01478 D30 0.88767 -0.00005 -0.00197 -0.00181 -0.00378 0.88389 D31 3.00530 0.00003 -0.00197 -0.00130 -0.00326 3.00204 D32 0.97468 0.00000 -0.00192 -0.00159 -0.00351 0.97118 D33 -1.15589 -0.00003 -0.00212 -0.00170 -0.00382 -1.15971 D34 1.56174 0.00003 -0.00212 -0.00172 -0.00384 1.55790 D35 -0.48559 0.00003 -0.00210 -0.00196 -0.00406 -0.48965 D36 -2.60794 0.00006 -0.00229 -0.00139 -0.00368 -2.61162 D37 -2.60851 0.00003 -0.00160 -0.00190 -0.00350 -2.61201 D38 1.62734 0.00004 -0.00158 -0.00214 -0.00372 1.62362 D39 -0.49501 0.00007 -0.00177 -0.00157 -0.00334 -0.49835 D40 -0.56951 -0.00001 -0.00225 -0.00202 -0.00428 -0.57379 D41 -2.61685 -0.00001 -0.00224 -0.00227 -0.00450 -2.62135 D42 1.54399 0.00002 -0.00242 -0.00170 -0.00412 1.53987 D43 -2.74699 -0.00001 -0.00066 0.00209 0.00143 -2.74555 D44 -0.70876 -0.00001 -0.00107 0.00226 0.00119 -0.70756 D45 1.42190 0.00000 -0.00026 0.00191 0.00165 1.42355 D46 -0.63325 0.00000 -0.00072 0.00224 0.00153 -0.63172 D47 1.40498 0.00000 -0.00113 0.00242 0.00129 1.40627 D48 -2.74755 0.00000 -0.00033 0.00207 0.00175 -2.74580 D49 1.40375 0.00005 -0.00056 0.00293 0.00237 1.40612 D50 -2.84120 0.00006 -0.00098 0.00311 0.00213 -2.83907 D51 -0.71054 0.00006 -0.00017 0.00276 0.00259 -0.70796 D52 -0.51463 0.00001 -0.00055 -0.00003 -0.00058 -0.51521 D53 1.52320 0.00001 0.00008 -0.00028 -0.00020 1.52300 D54 -2.62785 0.00002 0.00000 -0.00016 -0.00016 -2.62801 D55 -2.62910 0.00003 0.00003 -0.00007 -0.00004 -2.62914 D56 -0.59127 0.00003 0.00065 -0.00032 0.00033 -0.59094 D57 1.54086 0.00004 0.00057 -0.00020 0.00037 1.54124 D58 1.60666 0.00001 -0.00014 -0.00026 -0.00041 1.60625 D59 -2.63870 0.00001 0.00048 -0.00051 -0.00003 -2.63873 D60 -0.50657 0.00002 0.00040 -0.00039 0.00001 -0.50656 D61 -1.15632 -0.00001 -0.00097 -0.00279 -0.00376 -1.16008 D62 0.88696 -0.00001 -0.00123 -0.00264 -0.00387 0.88309 D63 3.00945 0.00002 -0.00085 -0.00228 -0.00312 3.00633 D64 3.00577 -0.00001 -0.00060 -0.00281 -0.00341 3.00236 D65 -1.23413 -0.00001 -0.00086 -0.00266 -0.00352 -1.23765 D66 0.88836 0.00002 -0.00048 -0.00230 -0.00277 0.88558 D67 0.97457 0.00001 -0.00117 -0.00234 -0.00351 0.97106 D68 3.01785 0.00001 -0.00142 -0.00219 -0.00362 3.01423 D69 -1.14285 0.00004 -0.00104 -0.00183 -0.00287 -1.14572 D70 0.44148 0.00004 0.00142 -0.00076 0.00066 0.44214 D71 2.48662 -0.00002 0.00091 -0.00105 -0.00014 2.48648 D72 -1.69513 0.00002 0.00036 -0.00033 0.00004 -1.69509 D73 -1.67253 0.00004 0.00119 0.00006 0.00124 -1.67129 D74 0.37261 -0.00002 0.00068 -0.00024 0.00044 0.37305 D75 2.47405 0.00002 0.00013 0.00049 0.00062 2.47466 D76 2.56489 0.00003 0.00138 -0.00026 0.00112 2.56601 D77 -1.67316 -0.00003 0.00088 -0.00055 0.00032 -1.67284 D78 0.42828 0.00000 0.00033 0.00017 0.00050 0.42878 D79 3.08757 -0.00009 0.00159 0.00166 0.00325 3.09082 D80 -1.17106 -0.00009 0.00169 0.00161 0.00330 -1.16776 D81 0.96697 -0.00006 0.00157 0.00168 0.00325 0.97022 D82 0.94350 0.00001 0.00150 0.00250 0.00400 0.94749 D83 2.96805 0.00001 0.00159 0.00245 0.00405 2.97209 D84 -1.17711 0.00004 0.00148 0.00252 0.00400 -1.17311 D85 -1.08072 -0.00001 0.00113 0.00246 0.00359 -1.07713 D86 0.94383 -0.00001 0.00123 0.00241 0.00364 0.94747 D87 3.08186 0.00002 0.00111 0.00247 0.00359 3.08545 D88 1.14609 -0.00007 -0.00420 -0.00294 -0.00714 1.13895 D89 -1.93390 -0.00008 -0.00413 -0.00327 -0.00739 -1.94130 D90 -0.96109 -0.00009 -0.00455 -0.00336 -0.00791 -0.96900 D91 2.24210 -0.00010 -0.00447 -0.00369 -0.00816 2.23394 D92 -3.01127 -0.00005 -0.00453 -0.00315 -0.00769 -3.01896 D93 0.19192 -0.00006 -0.00446 -0.00348 -0.00794 0.18398 D94 -3.00863 -0.00001 0.00034 0.00010 0.00044 -3.00818 D95 0.08056 -0.00001 0.00042 -0.00002 0.00040 0.08096 D96 0.07216 0.00001 0.00026 0.00043 0.00069 0.07285 D97 -3.12185 0.00000 0.00034 0.00031 0.00065 -3.12119 D98 3.02047 0.00003 -0.00005 -0.00057 -0.00062 3.01985 D99 -0.08168 0.00001 -0.00022 0.00031 0.00009 -0.08159 D100 -0.06027 0.00001 0.00001 -0.00088 -0.00087 -0.06115 D101 3.12076 0.00000 -0.00016 -0.00001 -0.00017 3.12060 D102 -0.01162 -0.00002 -0.00019 0.00022 0.00003 -0.01159 D103 3.09018 0.00000 -0.00029 0.00018 -0.00012 3.09006 D104 -3.10077 -0.00002 -0.00028 0.00034 0.00006 -3.10071 D105 0.00103 0.00001 -0.00038 0.00030 -0.00008 0.00095 D106 -0.01217 -0.00002 -0.00036 0.00069 0.00033 -0.01185 D107 -3.10073 -0.00002 -0.00027 0.00038 0.00011 -3.10062 D108 3.09009 0.00000 -0.00019 -0.00018 -0.00037 3.08972 D109 0.00153 -0.00001 -0.00010 -0.00049 -0.00058 0.00095 D110 3.02180 0.00002 -0.00088 -0.00003 -0.00091 3.02089 D111 -0.06081 0.00002 -0.00016 -0.00043 -0.00058 -0.06140 D112 -0.07987 0.00000 -0.00078 0.00001 -0.00077 -0.08064 D113 3.12070 -0.00001 -0.00006 -0.00038 -0.00044 3.12026 D114 -3.00997 0.00000 0.00115 -0.00040 0.00076 -3.00921 D115 0.07270 0.00001 0.00043 -0.00003 0.00040 0.07310 D116 0.07862 0.00000 0.00106 -0.00010 0.00096 0.07958 D117 -3.12189 0.00001 0.00033 0.00027 0.00060 -3.12129 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.018278 0.001800 NO RMS Displacement 0.004239 0.001200 NO Predicted change in Energy=-2.860593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:04:58 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.403559 1.543109 1.750911 2 1 0 -0.489907 0.471388 1.423432 3 1 0 -1.375335 1.813866 2.248294 4 6 0 -0.234185 2.421262 0.518147 5 1 0 -0.330957 3.497802 0.819763 6 1 0 -1.082420 2.195864 -0.181657 7 6 0 1.081509 2.211156 -0.210375 8 1 0 1.475969 1.185338 0.017430 9 1 0 0.908031 2.261768 -1.317266 10 6 0 2.115054 3.249650 0.178217 11 1 0 2.174917 3.293573 1.300390 12 1 0 1.777483 4.261165 -0.170138 13 6 0 3.490186 2.955636 -0.388858 14 1 0 3.585448 3.432248 -1.399559 15 1 0 3.621527 1.851027 -0.534358 16 6 0 4.591215 3.476177 0.518970 17 1 0 5.527768 3.624831 -0.079672 18 1 0 4.296064 4.481586 0.919786 19 6 0 4.870308 2.518185 1.660578 20 1 0 3.929522 1.956959 1.915548 21 1 0 5.625345 1.756799 1.331056 22 6 0 5.369510 3.216992 2.909538 23 1 0 6.380459 3.657615 2.704742 24 1 0 4.682628 4.067310 3.164430 25 6 0 5.461560 2.268045 4.091330 26 1 0 5.594517 1.216908 3.721673 27 1 0 6.370479 2.523847 4.698385 28 6 0 4.254908 2.318662 5.019251 29 1 0 4.395777 1.547053 5.825312 30 1 0 4.228513 3.321601 5.525585 31 6 0 2.983612 2.072371 4.315397 32 6 0 2.726337 0.822358 3.732442 33 6 0 2.048190 3.105244 4.156409 34 6 0 1.599348 0.635470 2.932928 35 1 0 3.428072 0.017417 3.863958 36 6 0 0.913974 2.914062 3.368163 37 1 0 2.222793 4.063294 4.614051 38 6 0 0.702478 1.691293 2.713576 39 1 0 1.438850 -0.314195 2.453173 40 1 0 0.221753 3.724653 3.221801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123959 0.000000 3 H 1.124744 1.807381 0.000000 4 C 1.523006 2.164935 2.159761 0.000000 5 H 2.166363 3.090123 2.442758 1.122174 0.000000 6 H 2.149828 2.429239 2.477173 1.122512 1.806262 7 C 2.549187 2.857528 3.498425 1.518531 2.170645 8 H 2.581779 2.520166 3.674471 2.168606 3.042402 9 H 3.413275 3.559652 4.257652 2.167680 2.762203 10 C 3.424772 4.006885 4.304593 2.514101 2.540892 11 H 3.148910 3.883447 3.961357 2.678919 2.559711 12 H 3.979347 4.694990 4.666728 2.811723 2.451152 13 C 4.662091 5.029615 5.650797 3.870291 4.044236 14 H 5.422774 5.774469 6.366739 4.391957 4.501990 15 H 4.638813 4.758176 5.719543 4.037257 4.490840 16 C 5.495652 5.971985 6.430673 4.939365 4.931401 17 H 6.547155 6.958156 7.506787 5.916592 5.928725 18 H 5.604629 6.264253 6.406749 4.992935 4.731507 19 C 5.364011 5.742606 6.312649 5.231672 5.359084 20 H 4.355912 4.688331 5.317208 4.416419 4.661183 21 H 6.047282 6.249570 7.060744 5.952850 6.226560 22 C 6.121489 6.639248 6.920906 6.144374 6.077938 23 H 7.169647 7.680868 7.984992 7.075541 6.972933 24 H 5.851403 6.535812 6.528111 5.821283 5.563976 25 C 6.356313 6.765028 7.095505 6.725520 6.765257 26 H 6.321964 6.546597 7.148849 6.759202 6.981032 27 H 7.452318 7.874186 8.155039 7.817065 7.803944 28 C 5.743244 6.233427 6.295448 6.357863 6.328999 29 H 6.295585 6.663596 6.794997 7.096957 7.155624 30 H 6.234364 6.871307 6.664609 6.767623 6.554737 31 C 4.281312 4.794991 4.831165 4.989494 5.023711 32 C 3.773883 3.974787 4.473197 4.653265 4.998874 33 C 3.773296 4.565993 4.126631 4.349025 4.116752 34 C 2.496520 2.582729 3.272015 3.518816 4.047776 35 H 4.634015 4.638191 5.376831 5.512263 5.959068 36 C 2.496179 3.423378 2.775873 3.111867 2.895677 37 H 4.631050 5.517298 4.858318 5.050687 4.608474 38 C 1.473771 2.138790 2.132796 2.496018 2.813892 39 H 2.708731 2.323276 3.534156 3.745143 4.509054 40 H 2.704379 3.784749 2.673858 3.035862 2.475225 6 7 8 9 10 6 H 0.000000 7 C 2.164173 0.000000 8 H 2.757925 1.122407 0.000000 9 H 2.292564 1.121545 1.806286 0.000000 10 C 3.385826 1.515813 2.166949 2.160853 0.000000 11 H 3.743218 2.156289 2.564989 3.085733 1.124627 12 H 3.527697 2.165303 3.096256 2.463623 1.121814 13 C 4.639926 2.527416 2.712212 2.830356 1.516247 14 H 4.980053 3.029016 3.392103 2.923244 2.164434 15 H 4.729739 2.585798 2.313229 2.853894 2.175631 16 C 5.858345 3.801350 3.899261 4.290967 2.509741 17 H 6.763648 4.667417 4.730499 4.973082 3.442946 18 H 5.946914 4.094567 4.430850 4.627176 2.612354 19 C 6.239607 4.236713 3.999744 4.963159 3.213077 20 H 5.438282 3.563053 3.196587 4.435471 2.825184 21 H 6.890224 4.819637 4.389704 5.433383 3.984945 22 C 7.226727 5.397455 5.258475 6.219575 4.248842 23 H 8.134038 6.218443 6.114558 6.933427 4.974278 24 H 6.923466 5.272824 5.337792 6.131326 4.022247 25 C 7.815836 6.139442 5.801193 7.070189 5.241670 26 H 7.795885 6.067683 5.539391 6.960301 5.366077 27 H 8.914488 7.222667 6.903562 8.129888 6.250388 28 C 7.453295 6.118089 5.833107 7.166329 5.374135 29 H 8.155690 6.917726 6.510577 7.980703 6.323782 30 H 7.876922 6.636111 6.517660 7.679418 5.750325 31 C 6.063939 4.911199 4.640295 6.005897 4.388239 32 C 5.631458 4.492218 3.936558 5.556770 4.347175 33 C 5.426464 4.560994 4.598328 5.654426 3.981374 34 C 4.396288 3.554054 2.969463 4.602925 3.832536 35 H 6.438724 5.188356 4.468839 6.183268 5.075041 36 C 4.135532 3.650764 3.812052 4.730621 3.425051 37 H 6.116415 5.292261 5.474422 6.336767 4.511125 38 C 3.438434 2.993896 2.850173 4.076198 3.294222 39 H 4.427135 3.687761 2.860563 4.597126 4.281784 40 H 3.952416 3.848335 4.276584 4.818106 3.615747 11 12 13 14 15 11 H 0.000000 12 H 1.804616 0.000000 13 C 2.167416 2.164624 0.000000 14 H 3.049353 2.338230 1.121494 0.000000 15 H 2.745892 3.056456 1.121865 1.802813 0.000000 16 C 2.546066 3.001360 1.519006 2.166622 2.165850 17 H 3.640866 3.804962 2.166831 2.356224 2.643269 18 H 2.460792 2.753138 2.165759 2.643000 3.080483 19 C 2.827737 3.994380 2.509241 3.442501 2.611953 20 H 2.289890 3.780307 2.549639 3.644832 2.471461 21 H 3.777310 4.830267 2.992360 3.797969 2.739331 22 C 3.577798 4.845343 3.805205 4.668782 4.096550 23 H 4.448743 5.460457 4.291482 4.970730 4.622471 24 H 3.218994 4.426826 3.909424 4.736782 4.440594 25 C 4.432050 5.975371 4.942791 5.918194 4.995659 26 H 4.676410 6.243672 4.934354 5.930523 4.733772 27 H 5.453585 6.914941 5.861960 6.765095 5.949036 28 C 4.371126 6.069655 5.498926 6.548998 5.609138 29 H 5.334554 7.082887 6.435846 7.510616 6.413834 30 H 4.697905 6.271490 5.971574 6.955817 6.265296 31 C 3.351953 5.134743 4.813190 5.905269 4.896535 32 C 3.510818 5.287329 4.703133 5.821257 4.479410 33 C 2.865026 4.486474 4.770869 5.773983 5.104091 34 C 3.172062 4.775607 4.471320 5.526030 4.193908 35 H 4.344592 6.083401 5.169472 6.276181 4.769144 36 C 2.451468 3.883286 4.555635 5.489669 4.867295 37 H 3.402221 4.808941 5.278474 6.198270 5.775525 38 C 2.594701 4.009450 4.358323 5.316044 4.369833 39 H 3.858328 5.284918 4.793424 5.786818 4.286911 40 H 2.773536 3.770065 4.930609 5.723366 5.401636 16 17 18 19 20 16 C 0.000000 17 H 1.121428 0.000000 18 H 1.121880 1.802787 0.000000 19 C 1.516216 2.164576 2.175655 0.000000 20 H 2.167093 3.052391 2.738547 1.124750 0.000000 21 H 2.164526 2.342909 3.059510 1.121773 1.804857 22 C 2.527397 3.021052 2.590482 1.515729 2.156216 23 H 2.830532 2.912236 2.865258 2.160818 3.085798 24 H 2.712241 3.381456 2.315055 2.167160 2.565240 25 C 3.870250 4.386629 4.039410 2.514101 2.679168 26 H 4.045766 4.500308 4.493849 2.542816 2.565536 27 H 4.641145 4.975154 4.734317 3.388040 3.744839 28 C 4.658913 5.415281 4.635251 3.420411 3.141605 29 H 5.649511 6.361399 5.717133 4.302707 3.958746 30 H 5.022115 5.761850 4.750106 3.999457 3.870919 31 C 4.355217 5.310320 4.365435 3.287315 2.582120 32 C 4.565844 5.498553 4.874939 3.430024 2.456843 33 C 4.453709 5.506525 4.174085 3.812894 3.143156 34 C 4.779966 5.783124 5.110541 3.982797 2.865503 35 H 4.950239 5.742332 5.417598 3.631635 2.794562 36 C 4.685721 5.803435 4.459845 4.327257 3.481332 37 H 4.766950 5.757268 4.256878 4.256724 3.825113 38 C 4.808782 5.901205 4.890529 4.377598 3.334852 39 H 5.295797 6.216951 5.789168 4.519457 3.413302 40 H 5.143854 6.250078 4.740488 5.049955 4.310289 21 22 23 24 25 21 H 0.000000 22 C 2.165461 0.000000 23 H 2.463800 1.121654 0.000000 24 H 3.096520 1.122416 1.806044 0.000000 25 C 2.811994 1.518422 2.167466 2.168694 0.000000 26 H 2.451016 2.170376 2.758424 3.044151 1.122147 27 H 3.533057 2.163877 2.293500 2.753932 1.122535 28 C 3.974490 2.549554 3.415804 2.584778 1.523026 29 H 4.664136 3.498370 4.258097 3.676176 2.159263 30 H 4.689757 2.855962 3.563837 2.517411 2.165057 31 C 3.998078 2.996516 4.079924 2.862021 2.495740 32 C 3.878670 3.660302 4.737875 3.831374 3.114524 33 C 4.753626 3.549414 4.602283 2.974871 3.515143 34 C 4.475715 4.569346 5.660782 4.619279 4.350158 35 H 3.777440 3.862303 4.828190 4.297079 3.041727 36 C 5.261757 4.489310 5.556570 3.946421 4.649822 37 H 5.260735 3.677420 4.593063 2.855206 3.739755 38 C 5.113733 4.913995 6.008824 4.657286 4.987956 39 H 4.803634 5.303550 6.344924 5.497779 5.053090 40 H 6.053608 5.182145 6.180737 4.474383 5.507572 26 27 28 29 30 26 H 0.000000 27 H 1.806702 0.000000 28 C 2.166131 2.149581 0.000000 29 H 2.443618 2.474578 1.124703 0.000000 30 H 3.090275 2.430780 1.123814 1.807438 0.000000 31 C 2.810899 3.438224 1.473860 2.133076 2.138904 32 C 2.895211 4.136168 2.496264 2.773503 3.423173 33 C 4.041193 4.394763 2.496560 3.274807 2.583652 34 C 4.113583 5.426463 3.773311 4.125153 4.566145 35 H 2.480425 3.954267 2.704458 2.668924 3.784091 36 C 4.991271 5.629850 3.773915 4.475405 3.975767 37 H 4.501864 4.424965 2.708767 3.538429 2.324632 38 C 5.017304 6.062908 4.281295 4.831580 4.795646 39 H 4.606836 6.116897 4.631077 4.855820 5.517332 40 H 5.950231 6.436541 4.634002 5.379840 4.639396 31 32 33 34 35 31 C 0.000000 32 C 1.403053 0.000000 33 C 1.402540 2.418925 0.000000 34 C 2.427363 1.394364 2.792516 0.000000 35 H 2.150390 1.075946 3.394742 2.143137 0.000000 36 C 2.426746 2.791520 1.394392 2.418915 3.867435 37 H 2.152165 3.396241 1.076003 3.868441 4.287710 38 C 2.813294 2.426754 2.427337 1.402588 3.399132 39 H 3.398509 2.141472 3.868445 1.076006 2.461155 40 H 3.399095 3.867429 2.143136 3.394741 4.943323 36 37 38 39 40 36 C 0.000000 37 H 2.141489 0.000000 38 C 1.402989 3.398463 0.000000 39 H 3.396225 4.944327 2.152216 0.000000 40 H 1.075941 2.461137 2.150335 4.287704 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): 0.7060170 0.4777764 0.3307626 Leave Link 202 at Tue Nov 10 15:04:59 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:59 2009, MaxMem= 104857600 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= 556.370827863 ECS= 6.590403020 EG= 0.701842581 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.663073464 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 651.1029249722 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 Tue Nov 10 15:04:59 2009, MaxMem= 104857600 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 Tue Nov 10 15:04:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:04:59 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:00 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.497927744214621E-01 DIIS: error= 5.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.497927744214621E-01 IErMin= 1 ErrMin= 5.36D-04 ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.55D-05 MaxDP=1.34D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498645273631837E-01 Delta-E= -0.000071752942 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498645273631837E-01 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.610D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.609D+00 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=9.93D-04 DE=-7.18D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498811404934258E-01 Delta-E= -0.000016613130 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498811404934258E-01 IErMin= 3 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.615D+00 0.141D+01 Coeff: 0.202D+00-0.615D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.46D-04 DE=-1.66D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498815038121165E-01 Delta-E= -0.000000363319 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498815038121165E-01 IErMin= 4 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-01 0.273D+00-0.704D+00 0.152D+01 Coeff: -0.884D-01 0.273D+00-0.704D+00 0.152D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.39D-05 DE=-3.63D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498815151210010E-01 Delta-E= -0.000000011309 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498815151210010E-01 IErMin= 5 ErrMin= 9.17D-07 ErrMax= 9.17D-07 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.685D-01 0.181D+00-0.513D+00 0.138D+01 Coeff: 0.221D-01-0.685D-01 0.181D+00-0.513D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=5.02D-06 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498815155344801E-01 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498815155344801E-01 IErMin= 6 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.165D-01-0.435D-01 0.131D+00-0.474D+00 0.138D+01 Coeff: -0.532D-02 0.165D-01-0.435D-01 0.131D+00-0.474D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=9.11D-07 DE=-4.13D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498815155507373E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498815155507373E-01 IErMin= 7 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-03-0.304D-02 0.802D-02-0.245D-01 0.101D+00-0.433D+00 Coeff-Com: 0.135D+01 Coeff: 0.982D-03-0.304D-02 0.802D-02-0.245D-01 0.101D+00-0.433D+00 Coeff: 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.87D-07 DE=-1.63D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498815155510783E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498815155510783E-01 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 1.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.789D-04 0.206D-03-0.462D-03-0.246D-02 0.613D-01 Coeff-Com: -0.543D+00 0.148D+01 Coeff: 0.258D-04-0.789D-04 0.206D-03-0.462D-03-0.246D-02 0.613D-01 Coeff: -0.543D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.91D-07 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498815155526700E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498815155526700E-01 IErMin= 9 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 6.90D-15 BMatP= 2.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.560D-03-0.147D-02 0.430D-02-0.147D-01 0.432D-01 Coeff-Com: 0.151D-02-0.718D+00 0.169D+01 Coeff: -0.181D-03 0.560D-03-0.147D-02 0.430D-02-0.147D-01 0.432D-01 Coeff: 0.151D-02-0.718D+00 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=1.38D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=7.99D-09 MaxDP=1.38D-07 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498815155527E-01 A.U. after 10 cycles Convg = 0.7988D-08 -V/T = 0.9997 KE=-1.436714568549D+02 PE=-1.099139354161D+03 EE= 5.916580045284D+02 Leave Link 502 at Tue Nov 10 15:05:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:05:01 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:05:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:05:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21411910D-02 1.27604730D-02-3.47539967D-02 Cartesian Forces: Max 0.016913561 RMS 0.005201353 Leave Link 716 at Tue Nov 10 15:05:01 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:01 2009, MaxMem= 104857600 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 203.1984843077 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 Tue Nov 10 15:05:01 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:05:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:05:02 2009, MaxMem= 104857600 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= -231.084683474006 Leave Link 401 at Tue Nov 10 15:05:03 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:05:04 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000003 CU -0.000004 UV -0.000003 TOTAL -230.774785 ITN= 1 MaxIt= 64 E= -230.7747753585 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747877148 DE=-1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747891963 DE=-1.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747894788 DE=-2.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747895476 DE=-6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747895669 DE=-1.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747895730 DE=-6.06D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747895751 ( 1) 0.9384190 ( 3)-0.1533062 ( 31)-0.1483641 ( 17) 0.1385305 ( 13)-0.1158108 ( 36)-0.1115837 ( 64)-0.1112846 ( 60)-0.0420349 ( 29)-0.0415828 ( 101)-0.0390867 ( 67) 0.0336816 ( 69)-0.0335466 ( 11)-0.0332328 ( 42) 0.0331949 ( 14)-0.0329021 ( 40)-0.0328260 ( 78) 0.0318239 ( 105) 0.0262827 ( 142) 0.0258351 ( 135) 0.0142921 ( 171) 0.0141570 ( 57) 0.0135051 ( 53)-0.0133237 ( 160) 0.0123496 ( 50) 0.0110981 ( 91)-0.0108978 ( 51)-0.0108934 ( 84) 0.0107216 ( 145)-0.0103253 ( 116)-0.0101400 ( 163)-0.0097885 ( 98) 0.0092866 ( 133) 0.0089428 ( 131)-0.0075236 ( 110) 0.0074767 ( 55) 0.0072409 ( 46)-0.0071621 ( 146) 0.0071084 ( 122) 0.0069762 ( 126)-0.0062247 ( 93) 0.0061830 ( 82)-0.0057636 ( 121) 0.0057425 ( 175)-0.0048583 ( 128)-0.0042218 ( 119) 0.0038987 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012355 ( 71) 0.0012193 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.152575D-06 0.189843D+01 3 -0.358323D-08 -0.108514D-07 0.189539D+01 4 -0.133650D-06 -0.485348D-06 0.346059D-08 0.106005D+00 5 0.784760D-07 0.105570D-06 -0.739179D-06 -0.128164D-07 0.102854D+00 6 -0.734300D-07 -0.628285D-07 0.123077D-06 0.111159D-07 0.196246D-06 6 6 0.384750D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:05:27 2009, MaxMem= 104857600 cpu: 22.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:05:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432955 TIMES. Leave Link 702 at Tue Nov 10 15:05:31 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876501 KCalc= 0 KAssym= 608358 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:05:43 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39695401D-02 2.01896319D-02-5.32941830D-02 Cartesian Forces: Max 0.012850897 RMS 0.002603400 Leave Link 716 at Tue Nov 10 15:05:43 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:44 2009, MaxMem= 104857600 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= 85.925223735 ECS= 2.332546349 EG= 0.202961635 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460731718 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 119.7451535531 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 Tue Nov 10 15:05:45 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:05:45 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:46 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392360413753465E-01 DIIS: error= 3.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392360413753465E-01 IErMin= 1 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.31D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.36D-04 MaxDP=6.94D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392196491723809E-01 Delta-E= -0.000016392203 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392196491723809E-01 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 4.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.612D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=4.99D-04 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392154802078579E-01 Delta-E= -0.000004168965 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392154802078579E-01 IErMin= 3 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D+00-0.749D+00 0.150D+01 Coeff: 0.247D+00-0.749D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.01D-04 DE=-4.17D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392153299279983E-01 Delta-E= -0.000000150280 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392153299279983E-01 IErMin= 4 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.346D+00-0.793D+00 0.156D+01 Coeff: -0.111D+00 0.346D+00-0.793D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=1.76D-05 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392153256206740E-01 Delta-E= -0.000000004307 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392153256206740E-01 IErMin= 5 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 7.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-01-0.780D-01 0.181D+00-0.415D+00 0.129D+01 Coeff: 0.251D-01-0.780D-01 0.181D+00-0.415D+00 0.129D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.95D-06 DE=-4.31D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392153255630348E-01 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392153255630348E-01 IErMin= 6 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-02 0.250D-01-0.581D-01 0.136D+00-0.515D+00 0.142D+01 Coeff: -0.803D-02 0.250D-01-0.581D-01 0.136D+00-0.515D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=6.98D-07 DE=-5.76D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392153255573504E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392153255573504E-01 IErMin= 7 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 6.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.436D-02 0.102D-01-0.247D-01 0.122D+00-0.697D+00 Coeff-Com: 0.159D+01 Coeff: 0.140D-02-0.436D-02 0.102D-01-0.247D-01 0.122D+00-0.697D+00 Coeff: 0.159D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=4.36D-07 DE=-5.68D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392153255558014E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392153255558014E-01 IErMin= 8 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 2.47D-14 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.150D-02 0.351D-02-0.755D-02 0.446D-02 0.287D+00 Coeff-Com: -0.129D+01 0.200D+01 Coeff: 0.484D-03-0.150D-02 0.351D-02-0.755D-02 0.446D-02 0.287D+00 Coeff: -0.129D+01 0.200D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.31D-07 DE=-1.55D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392153255554319E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.92D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392153255554319E-01 IErMin= 9 ErrMin= 5.92D-09 ErrMax= 5.92D-09 EMaxC= 1.00D-01 BMatC= 1.98D-15 BMatP= 2.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.581D-03-0.135D-02 0.307D-02-0.682D-02-0.520D-01 Coeff-Com: 0.357D+00-0.860D+00 0.156D+01 Coeff: -0.187D-03 0.581D-03-0.135D-02 0.307D-02-0.682D-02-0.520D-01 Coeff: 0.357D+00-0.860D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=9.46D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392153255552756E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.03D-10 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392153255552756E-01 IErMin=10 ErrMin= 8.03D-10 ErrMax= 8.03D-10 EMaxC= 1.00D-01 BMatC= 7.66D-17 BMatP= 1.98D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-04-0.172D-03 0.400D-03-0.937D-03 0.231D-02 0.115D-01 Coeff-Com: -0.879D-01 0.224D+00-0.520D+00 0.137D+01 Coeff: 0.555D-04-0.172D-03 0.400D-03-0.937D-03 0.231D-02 0.115D-01 Coeff: -0.879D-01 0.224D+00-0.520D+00 0.137D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.62D-09 MaxDP=1.04D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=1.62D-09 MaxDP=1.04D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392153255553E-01 A.U. after 11 cycles Convg = 0.1620D-08 -V/T = 1.0008 KE=-4.958732906138D+01 PE=-1.690003657063D+02 EE= 9.888175654014D+01 Leave Link 502 at Tue Nov 10 15:05:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:05:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:05:46 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:05:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91350263D-02 2.32294720D-02-6.12832026D-02 Cartesian Forces: Max 0.027815998 RMS 0.007168621 Leave Link 716 at Tue Nov 10 15:05:47 2009, MaxMem= 104857600 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: 0.039215325555 ONIOM: gridpoint 2 method: high system: model energy: -230.774789575115 ONIOM: gridpoint 3 method: low system: real energy: -0.049881515553 ONIOM: extrapolated energy = -230.863886416223 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69757048D-02 9.72063291D-03-2.67649771D-02 ONIOM: Dipole moment (Debye): X= 0.0431 Y= 0.0247 Z= -0.0680 Tot= 0.0843 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:05:48 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69757048D-02 9.72063291D-03-2.67649771D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009504 0.000052751 -0.000007283 2 1 -0.000013120 -0.000014648 -0.000014642 3 1 0.000011918 0.000003182 -0.000016441 4 6 -0.000038627 -0.000071053 0.000007992 5 1 -0.000006834 -0.000002022 0.000020748 6 1 0.000009624 -0.000009854 0.000014165 7 6 -0.000031147 0.000013725 0.000031434 8 1 0.000004805 -0.000006499 -0.000035400 9 1 0.000000958 -0.000011764 -0.000021548 10 6 -0.000090358 0.000030993 -0.000050198 11 1 0.000001081 0.000032318 0.000040958 12 1 -0.000012945 0.000001411 0.000025220 13 6 0.000016638 -0.000015848 -0.000129088 14 1 0.000014022 -0.000000610 0.000005045 15 1 -0.000003042 -0.000015035 0.000011441 16 6 0.000067839 0.000050882 0.000002156 17 1 0.000020413 -0.000021695 -0.000016523 18 1 0.000020464 -0.000008908 0.000049395 19 6 -0.000036342 -0.000000958 0.000036359 20 1 0.000026523 -0.000039416 -0.000059556 21 1 0.000001610 -0.000018796 0.000017377 22 6 0.000062025 0.000075208 -0.000011407 23 1 -0.000010299 -0.000014140 0.000002749 24 1 -0.000001573 -0.000025041 -0.000008798 25 6 -0.000015983 0.000066886 0.000090455 26 1 0.000026778 -0.000021602 0.000012010 27 1 -0.000002142 -0.000023087 -0.000022348 28 6 -0.000045355 -0.000104059 -0.000122275 29 1 -0.000037925 0.000005956 0.000023563 30 1 0.000006463 0.000072055 0.000044447 31 6 0.000073034 -0.000011183 0.000035196 32 6 0.000002217 0.000013256 0.000013789 33 6 -0.000015081 0.000016346 0.000011006 34 6 0.000007320 0.000008291 -0.000020458 35 1 -0.000005366 0.000003511 -0.000008576 36 6 0.000021868 -0.000002330 0.000026108 37 1 0.000001215 0.000003611 -0.000001676 38 6 -0.000021415 -0.000013426 0.000011779 39 1 0.000000378 -0.000002605 0.000005675 40 1 -0.000000136 0.000004197 0.000007148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129088 RMS 0.000034431 Leave Link 716 at Tue Nov 10 15:05:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161462 RMS 0.000023350 Search for a local minimum. Step number 34 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23350D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -3.61D-06 DEPred=-2.86D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 2.5227D+00 1.1026D-01 Trust test= 1.26D+00 RLast= 3.68D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00113 0.00132 0.00229 0.00276 0.00406 Eigenvalues --- 0.00619 0.01019 0.01140 0.01603 0.01716 Eigenvalues --- 0.01835 0.01883 0.01922 0.02030 0.02303 Eigenvalues --- 0.02356 0.02431 0.02704 0.03294 0.03511 Eigenvalues --- 0.03619 0.03754 0.03974 0.04294 0.04432 Eigenvalues --- 0.04593 0.04710 0.04786 0.04838 0.04876 Eigenvalues --- 0.04944 0.05011 0.05059 0.05581 0.05948 Eigenvalues --- 0.06324 0.06678 0.07246 0.08029 0.08182 Eigenvalues --- 0.08218 0.08394 0.08431 0.08589 0.08754 Eigenvalues --- 0.08924 0.09331 0.09498 0.09650 0.10479 Eigenvalues --- 0.11951 0.12143 0.12287 0.12370 0.12454 Eigenvalues --- 0.12646 0.13496 0.13966 0.15717 0.15961 Eigenvalues --- 0.16001 0.16022 0.16074 0.19047 0.20508 Eigenvalues --- 0.21098 0.21825 0.22438 0.22596 0.23033 Eigenvalues --- 0.23969 0.24209 0.24487 0.27170 0.28447 Eigenvalues --- 0.29338 0.29566 0.30638 0.31803 0.33675 Eigenvalues --- 0.35545 0.36161 0.36637 0.36755 0.36963 Eigenvalues --- 0.37017 0.37124 0.37183 0.37218 0.37227 Eigenvalues --- 0.37229 0.37230 0.37233 0.37235 0.37242 Eigenvalues --- 0.37284 0.37300 0.37318 0.37326 0.37403 Eigenvalues --- 0.37564 0.37832 0.38254 0.39249 0.40559 Eigenvalues --- 0.41660 0.42198 0.44637 0.46147 0.47168 Eigenvalues --- 0.49836 0.49861 0.52713 0.597091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.79073884D-07. DIIS coeffs: 1.06010 0.04348 -0.20862 0.05263 0.05241 Iteration 1 RMS(Cart)= 0.00134998 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12397 0.00002 -0.00003 0.00010 0.00008 2.12405 R2 2.12546 -0.00002 -0.00005 -0.00003 -0.00008 2.12538 R3 2.87806 -0.00003 -0.00011 -0.00002 -0.00012 2.87794 R4 2.78502 0.00004 0.00011 -0.00012 -0.00001 2.78501 R5 2.12060 0.00000 -0.00003 0.00002 -0.00001 2.12060 R6 2.12124 -0.00001 -0.00002 -0.00001 -0.00003 2.12121 R7 2.86961 0.00004 0.00005 0.00003 0.00008 2.86969 R8 2.12104 0.00000 -0.00005 0.00003 -0.00002 2.12102 R9 2.11941 0.00002 0.00010 0.00000 0.00010 2.11951 R10 2.86447 0.00006 -0.00002 0.00015 0.00013 2.86460 R11 2.12524 0.00004 0.00020 -0.00001 0.00019 2.12543 R12 2.11992 0.00000 -0.00002 0.00000 -0.00001 2.11991 R13 2.86529 0.00016 0.00024 0.00015 0.00038 2.86567 R14 2.11932 0.00000 -0.00013 0.00005 -0.00008 2.11924 R15 2.12002 0.00001 0.00003 0.00002 0.00005 2.12007 R16 2.87051 0.00014 0.00009 0.00008 0.00017 2.87067 R17 2.11919 0.00002 0.00014 -0.00005 0.00009 2.11929 R18 2.12005 0.00000 -0.00006 0.00001 -0.00005 2.12000 R19 2.86523 0.00005 0.00001 -0.00005 -0.00003 2.86520 R20 2.12547 -0.00002 -0.00004 -0.00003 -0.00007 2.12540 R21 2.11984 0.00001 0.00001 -0.00001 0.00000 2.11985 R22 2.86431 0.00007 0.00015 -0.00008 0.00007 2.86438 R23 2.11962 -0.00002 0.00003 -0.00004 0.00000 2.11962 R24 2.12106 -0.00002 -0.00003 -0.00001 -0.00004 2.12102 R25 2.86940 0.00005 -0.00011 0.00011 0.00000 2.86940 R26 2.12055 0.00002 0.00004 0.00003 0.00007 2.12062 R27 2.12128 -0.00002 -0.00007 0.00002 -0.00004 2.12124 R28 2.87810 0.00001 -0.00007 -0.00008 -0.00015 2.87795 R29 2.12538 0.00001 -0.00007 0.00012 0.00004 2.12542 R30 2.12370 0.00008 0.00011 0.00014 0.00025 2.12396 R31 2.78519 -0.00006 -0.00024 0.00008 -0.00016 2.78503 R32 2.65139 -0.00001 -0.00008 0.00006 -0.00002 2.65136 R33 2.65042 0.00001 0.00001 0.00002 0.00003 2.65044 R34 2.63497 0.00001 -0.00003 0.00002 -0.00001 2.63496 R35 2.03324 -0.00001 0.00000 -0.00001 -0.00001 2.03323 R36 2.63502 0.00000 -0.00001 -0.00001 -0.00002 2.63500 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03336 R38 2.65051 0.00000 0.00003 -0.00004 -0.00001 2.65050 R39 2.03336 0.00000 0.00000 0.00001 0.00000 2.03336 R40 2.65127 0.00003 0.00002 0.00002 0.00003 2.65130 R41 2.03323 0.00000 -0.00001 0.00001 0.00000 2.03324 A1 1.86712 0.00000 0.00000 -0.00003 -0.00003 1.86710 A2 1.89917 -0.00001 -0.00016 0.00012 -0.00004 1.89912 A3 1.92181 0.00001 -0.00006 0.00019 0.00013 1.92193 A4 1.89149 -0.00001 0.00009 -0.00017 -0.00008 1.89141 A5 1.91278 0.00000 0.00026 -0.00020 0.00005 1.91283 A6 1.96848 0.00001 -0.00011 0.00008 -0.00003 1.96845 A7 1.90286 -0.00004 0.00001 -0.00018 -0.00016 1.90270 A8 1.88053 -0.00001 -0.00007 -0.00002 -0.00009 1.88044 A9 1.98767 0.00004 -0.00007 0.00026 0.00019 1.98786 A10 1.87028 0.00001 0.00014 -0.00004 0.00011 1.87039 A11 1.91389 0.00000 -0.00001 0.00000 -0.00002 1.91387 A12 1.90482 -0.00001 0.00001 -0.00005 -0.00003 1.90479 A13 1.91090 0.00000 0.00003 0.00005 0.00008 1.91098 A14 1.91052 0.00000 -0.00013 -0.00004 -0.00017 1.91035 A15 1.95302 0.00002 0.00008 0.00023 0.00031 1.95333 A16 1.87121 -0.00001 -0.00007 -0.00022 -0.00029 1.87092 A17 1.91186 -0.00001 0.00004 0.00006 0.00010 1.91196 A18 1.90451 0.00000 0.00004 -0.00011 -0.00007 1.90445 A19 1.89531 -0.00001 0.00030 -0.00007 0.00023 1.89554 A20 1.91024 0.00000 0.00007 -0.00002 0.00005 1.91029 A21 1.97106 0.00001 -0.00006 0.00009 0.00003 1.97109 A22 1.86570 -0.00001 -0.00018 -0.00013 -0.00031 1.86539 A23 1.90973 -0.00002 -0.00023 0.00002 -0.00021 1.90952 A24 1.90881 0.00002 0.00009 0.00010 0.00019 1.90900 A25 1.90888 0.00002 0.00011 -0.00003 0.00008 1.90896 A26 1.92369 -0.00001 -0.00024 0.00005 -0.00019 1.92350 A27 1.94702 -0.00001 0.00008 0.00023 0.00031 1.94732 A28 1.86671 0.00000 0.00013 0.00002 0.00016 1.86687 A29 1.90858 0.00001 0.00003 -0.00020 -0.00018 1.90841 A30 1.90717 -0.00001 -0.00011 -0.00008 -0.00019 1.90698 A31 1.90893 0.00001 -0.00014 -0.00005 -0.00020 1.90873 A32 1.90703 0.00002 0.00009 0.00012 0.00022 1.90725 A33 1.94646 0.00000 -0.00004 0.00023 0.00019 1.94665 A34 1.86673 0.00001 0.00011 0.00011 0.00021 1.86695 A35 1.90918 0.00000 -0.00002 -0.00011 -0.00013 1.90904 A36 1.92374 -0.00004 0.00001 -0.00030 -0.00029 1.92345 A37 1.90921 -0.00002 0.00007 -0.00003 0.00004 1.90924 A38 1.90876 0.00003 0.00008 0.00007 0.00015 1.90891 A39 1.97115 -0.00004 -0.00018 -0.00025 -0.00044 1.97071 A40 1.86597 -0.00003 -0.00010 -0.00019 -0.00029 1.86568 A41 1.89519 0.00004 0.00018 0.00049 0.00067 1.89586 A42 1.91060 0.00001 -0.00004 -0.00008 -0.00012 1.91047 A43 1.90446 0.00000 -0.00010 0.00000 -0.00010 1.90436 A44 1.91224 -0.00002 -0.00010 -0.00009 -0.00019 1.91205 A45 1.95321 0.00002 0.00020 0.00009 0.00029 1.95350 A46 1.87070 0.00001 0.00013 0.00005 0.00018 1.87088 A47 1.91025 0.00000 -0.00013 0.00008 -0.00004 1.91020 A48 1.91113 -0.00001 -0.00001 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2.10089 0.00000 0.00000 -0.00002 -0.00001 2.10088 A68 2.09355 0.00000 0.00004 -0.00001 0.00003 2.09357 A69 2.08806 0.00000 -0.00004 0.00002 -0.00002 2.08804 A70 2.10088 0.00001 0.00004 -0.00003 0.00001 2.10089 A71 2.08806 -0.00001 -0.00001 -0.00002 -0.00003 2.08804 A72 2.09355 0.00000 -0.00003 0.00005 0.00002 2.09357 A73 2.10118 0.00002 -0.00002 0.00006 0.00004 2.10122 A74 2.09085 -0.00001 -0.00002 -0.00005 -0.00007 2.09078 A75 2.08996 0.00000 0.00004 -0.00001 0.00003 2.08999 A76 2.10175 0.00001 -0.00004 -0.00002 -0.00006 2.10169 A77 2.10079 0.00002 0.00007 0.00002 0.00009 2.10088 A78 2.07912 -0.00002 -0.00004 -0.00001 -0.00005 2.07907 D1 2.96729 -0.00001 0.00064 0.00024 0.00088 2.96817 D2 0.94309 0.00000 0.00050 0.00038 0.00089 0.94397 D3 -1.17244 -0.00001 0.00058 0.00029 0.00087 -1.17157 D4 0.94286 0.00000 0.00068 0.00030 0.00098 0.94384 D5 -1.08134 0.00001 0.00054 0.00045 0.00099 -1.08036 D6 3.08631 0.00000 0.00062 0.00035 0.00097 3.08729 D7 -1.17808 0.00000 0.00037 0.00062 0.00099 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0.00001 -0.00015 -0.00017 -0.00033 -0.70789 D45 1.42355 -0.00003 -0.00010 -0.00032 -0.00041 1.42314 D46 -0.63172 0.00000 -0.00004 -0.00037 -0.00041 -0.63213 D47 1.40627 0.00003 0.00006 -0.00020 -0.00014 1.40613 D48 -2.74580 -0.00001 0.00011 -0.00034 -0.00023 -2.74603 D49 1.40612 0.00000 0.00007 -0.00050 -0.00043 1.40569 D50 -2.83907 0.00003 0.00017 -0.00034 -0.00016 -2.83923 D51 -0.70796 -0.00001 0.00023 -0.00048 -0.00025 -0.70821 D52 -0.51521 0.00004 0.00039 0.00097 0.00136 -0.51385 D53 1.52300 0.00002 0.00036 0.00076 0.00111 1.52411 D54 -2.62801 0.00003 0.00023 0.00053 0.00076 -2.62725 D55 -2.62914 0.00002 0.00061 0.00096 0.00158 -2.62757 D56 -0.59094 0.00000 0.00058 0.00075 0.00133 -0.58961 D57 1.54124 0.00001 0.00046 0.00053 0.00098 1.54222 D58 1.60625 0.00003 0.00049 0.00108 0.00156 1.60781 D59 -2.63873 0.00001 0.00046 0.00086 0.00132 -2.63741 D60 -0.50656 0.00002 0.00033 0.00064 0.00097 -0.50559 D61 -1.16008 -0.00001 -0.00021 -0.00014 -0.00036 -1.16044 D62 0.88309 -0.00001 -0.00016 -0.00014 -0.00030 0.88279 D63 3.00633 -0.00003 -0.00012 -0.00031 -0.00043 3.00590 D64 3.00236 0.00000 -0.00031 -0.00029 -0.00059 3.00176 D65 -1.23765 0.00000 -0.00026 -0.00028 -0.00054 -1.23819 D66 0.88558 -0.00001 -0.00021 -0.00045 -0.00066 0.88492 D67 0.97106 0.00001 -0.00027 -0.00029 -0.00056 0.97050 D68 3.01423 0.00001 -0.00022 -0.00028 -0.00050 3.01373 D69 -1.14572 -0.00001 -0.00017 -0.00045 -0.00062 -1.14634 D70 0.44214 0.00002 0.00090 -0.00005 0.00085 0.44299 D71 2.48648 0.00000 0.00047 -0.00004 0.00043 2.48691 D72 -1.69509 0.00003 0.00055 0.00005 0.00060 -1.69449 D73 -1.67129 0.00000 0.00098 -0.00017 0.00082 -1.67047 D74 0.37305 -0.00001 0.00055 -0.00016 0.00039 0.37344 D75 2.47466 0.00001 0.00063 -0.00006 0.00057 2.47523 D76 2.56601 0.00000 0.00090 -0.00020 0.00071 2.56672 D77 -1.67284 -0.00002 0.00047 -0.00019 0.00028 -1.67255 D78 0.42878 0.00001 0.00055 -0.00009 0.00045 0.42923 D79 3.09082 -0.00001 -0.00040 0.00038 -0.00002 3.09080 D80 -1.16776 -0.00002 -0.00044 0.00023 -0.00020 -1.16797 D81 0.97022 -0.00001 -0.00035 0.00017 -0.00017 0.97004 D82 0.94749 -0.00001 -0.00032 0.00018 -0.00014 0.94736 D83 2.97209 -0.00001 -0.00035 0.00004 -0.00031 2.97178 D84 -1.17311 -0.00001 -0.00026 -0.00002 -0.00028 -1.17339 D85 -1.07713 0.00000 -0.00031 0.00039 0.00008 -1.07705 D86 0.94747 0.00000 -0.00034 0.00024 -0.00010 0.94737 D87 3.08545 0.00001 -0.00025 0.00018 -0.00007 3.08538 D88 1.13895 -0.00001 -0.00015 -0.00147 -0.00162 1.13732 D89 -1.94130 -0.00002 -0.00066 -0.00131 -0.00197 -1.94327 D90 -0.96900 -0.00003 -0.00034 -0.00175 -0.00209 -0.97109 D91 2.23394 -0.00004 -0.00085 -0.00158 -0.00244 2.23150 D92 -3.01896 0.00000 -0.00009 -0.00164 -0.00173 -3.02069 D93 0.18398 -0.00001 -0.00060 -0.00148 -0.00207 0.18191 D94 -3.00818 0.00000 -0.00009 -0.00006 -0.00015 -3.00833 D95 0.08096 -0.00001 -0.00026 -0.00001 -0.00028 0.08068 D96 0.07285 0.00001 0.00041 -0.00021 0.00020 0.07305 D97 -3.12119 0.00000 0.00023 -0.00017 0.00007 -3.12113 D98 3.01985 0.00001 0.00027 -0.00005 0.00022 3.02007 D99 -0.08159 0.00000 0.00033 -0.00001 0.00032 -0.08127 D100 -0.06115 0.00000 -0.00024 0.00011 -0.00013 -0.06127 D101 3.12060 0.00000 -0.00018 0.00015 -0.00002 3.12057 D102 -0.01159 -0.00001 -0.00031 0.00017 -0.00014 -0.01173 D103 3.09006 0.00000 -0.00015 0.00009 -0.00006 3.09000 D104 -3.10071 0.00000 -0.00013 0.00012 -0.00001 -3.10072 D105 0.00095 0.00000 0.00002 0.00004 0.00007 0.00101 D106 -0.01185 -0.00001 -0.00004 0.00004 0.00000 -0.01185 D107 -3.10062 0.00000 -0.00007 0.00007 0.00000 -3.10062 D108 3.08972 0.00000 -0.00010 0.00000 -0.00010 3.08962 D109 0.00095 0.00000 -0.00013 0.00003 -0.00010 0.00085 D110 3.02089 0.00000 -0.00003 -0.00029 -0.00033 3.02056 D111 -0.06140 0.00000 0.00003 -0.00002 0.00001 -0.06139 D112 -0.08064 -0.00001 -0.00019 -0.00021 -0.00040 -0.08105 D113 3.12026 0.00000 -0.00012 0.00006 -0.00007 3.12019 D114 -3.00921 0.00001 0.00021 0.00019 0.00040 -3.00881 D115 0.07310 0.00000 0.00014 -0.00008 0.00006 0.07316 D116 0.07958 0.00000 0.00024 0.00016 0.00040 0.07998 D117 -3.12129 0.00000 0.00017 -0.00011 0.00005 -3.12123 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005973 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-4.693561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:05:49 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.403517 1.542556 1.750688 2 1 0 -0.489079 0.470977 1.422398 3 1 0 -1.375552 1.812258 2.248045 4 6 0 -0.234681 2.421649 0.518601 5 1 0 -0.331344 3.497895 0.821287 6 1 0 -1.083247 2.196751 -0.180933 7 6 0 1.080662 2.212320 -0.210865 8 1 0 1.474718 1.185844 0.014623 9 1 0 0.906540 2.264929 -1.317615 10 6 0 2.115107 3.249617 0.178797 11 1 0 2.175272 3.292458 1.301098 12 1 0 1.778256 4.261828 -0.168208 13 6 0 3.490190 2.955065 -0.388657 14 1 0 3.585536 3.431712 -1.399290 15 1 0 3.620907 1.850349 -0.534121 16 6 0 4.591994 3.474872 0.518798 17 1 0 5.528468 3.622426 -0.080333 18 1 0 4.297968 4.480533 0.919742 19 6 0 4.870856 2.517012 1.660549 20 1 0 3.930177 1.955502 1.915128 21 1 0 5.626080 1.755622 1.331461 22 6 0 5.370025 3.216523 2.909172 23 1 0 6.381141 3.656667 2.704182 24 1 0 4.683206 4.067117 3.163217 25 6 0 5.461611 2.268691 4.091894 26 1 0 5.595234 1.217251 3.723231 27 1 0 6.370234 2.525105 4.699093 28 6 0 4.254522 2.319919 5.019080 29 1 0 4.394778 1.549146 5.826078 30 1 0 4.227999 3.323433 5.524567 31 6 0 2.983485 2.073016 4.315146 32 6 0 2.727132 0.823182 3.731433 33 6 0 2.047044 3.105139 4.157163 34 6 0 1.600171 0.635849 2.931991 35 1 0 3.429577 0.018742 3.862179 36 6 0 0.912827 2.913471 3.369056 37 1 0 2.220879 4.063050 4.615393 38 6 0 0.702283 1.690994 2.713579 39 1 0 1.440443 -0.313642 2.451629 40 1 0 0.219843 3.723558 3.223508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124000 0.000000 3 H 1.124703 1.807363 0.000000 4 C 1.522940 2.164876 2.159611 0.000000 5 H 2.166182 3.090056 2.442823 1.122171 0.000000 6 H 2.149689 2.429404 2.476532 1.122494 1.806317 7 C 2.549325 2.857255 3.498468 1.518574 2.170668 8 H 2.582427 2.519794 3.674862 2.168698 3.042720 9 H 3.413584 3.560012 4.257557 2.167635 2.761787 10 C 3.424670 4.006140 4.304938 2.514458 2.541565 11 H 3.148720 3.882555 3.961825 2.679270 2.560380 12 H 3.979539 4.694825 4.667460 2.812451 2.452163 13 C 4.661860 5.028439 5.650987 3.870700 4.045089 14 H 5.422528 5.773245 6.366952 4.392334 4.503031 15 H 4.638003 4.756323 5.718960 4.037346 4.491305 16 C 5.496046 5.971363 6.431655 4.940250 4.932675 17 H 6.547284 6.957060 7.507566 5.917303 5.930077 18 H 5.605902 6.264584 6.408816 4.994480 4.733477 19 C 5.364391 5.742114 6.313434 5.232556 5.359979 20 H 4.356429 4.687902 5.318094 4.417423 4.662191 21 H 6.047907 6.249300 7.061600 5.954230 6.227896 22 C 6.121930 6.639097 6.921839 6.144866 6.078160 23 H 7.170090 7.680592 7.986000 7.076096 6.973374 24 H 5.851785 6.535686 6.529202 5.821268 5.563664 25 C 6.356748 6.765256 7.096120 6.726036 6.765067 26 H 6.323113 6.547489 7.149970 6.760779 6.981900 27 H 7.452663 7.874410 8.155550 7.817424 7.803515 28 C 5.743170 6.233494 6.295561 6.357483 6.327657 29 H 6.295433 6.663850 6.794723 7.096651 7.154144 30 H 6.234150 6.871325 6.664761 6.766714 6.552777 31 C 4.281310 4.795124 4.831367 4.989177 5.022491 32 C 3.773833 3.974883 4.473336 4.652926 4.997731 33 C 3.773332 4.566143 4.126795 4.348857 4.115707 34 C 2.496469 2.582830 3.272101 3.518552 4.046866 35 H 4.633898 4.638201 5.376932 5.511829 5.957856 36 C 2.496253 3.423534 2.775971 3.111873 2.894933 37 H 4.631077 5.517433 4.858469 5.050512 4.607437 38 C 1.473766 2.138909 2.132798 2.495934 2.813191 39 H 2.708686 2.323359 3.534222 3.744923 4.508332 40 H 2.704541 3.784949 2.673926 3.036129 2.474953 6 7 8 9 10 6 H 0.000000 7 C 2.164172 0.000000 8 H 2.757419 1.122398 0.000000 9 H 2.292586 1.121598 1.806130 0.000000 10 C 3.386355 1.515882 2.167074 2.160901 0.000000 11 H 3.743653 2.156595 2.565857 3.085962 1.124729 12 H 3.528867 2.165396 3.096327 2.463460 1.121808 13 C 4.640530 2.527668 2.711994 2.830989 1.516449 14 H 4.980669 3.028806 3.390962 2.923196 2.164643 15 H 4.730095 2.586187 2.312750 2.855437 2.175692 16 C 5.859315 3.802091 3.900161 4.291730 2.510241 17 H 6.764425 4.667806 4.730628 4.973518 3.443424 18 H 5.948498 4.095623 4.432264 4.627792 2.613243 19 C 6.240590 4.237995 4.001854 4.964756 3.213480 20 H 5.439310 3.564483 3.198996 4.437201 2.825608 21 H 6.891807 4.821636 4.392325 5.436088 3.985924 22 C 7.227268 5.398304 5.260750 6.220447 4.248592 23 H 8.134638 6.219221 6.116509 6.934193 4.974164 24 H 6.923408 5.272857 5.339454 6.130982 4.021218 25 C 7.816482 6.140817 5.804483 7.071879 5.241530 26 H 7.797693 6.070307 5.543773 6.963591 5.367011 27 H 8.914979 7.223925 6.906806 8.131446 6.250128 28 C 7.452991 6.118602 5.835926 7.166987 5.373060 29 H 8.155509 6.918659 6.513966 7.982011 6.322996 30 H 7.876007 6.635924 6.519918 7.679061 5.748654 31 C 6.063691 4.911712 4.643054 6.006540 4.387237 32 C 5.631367 4.492469 3.938876 5.557524 4.345501 33 C 5.426137 4.561873 4.601292 5.655077 3.981570 34 C 4.396298 3.554249 2.971408 4.603713 3.831059 35 H 6.438638 5.188340 4.470715 6.183958 5.072838 36 C 4.135265 3.651796 3.814792 4.731335 3.425817 37 H 6.115968 5.293209 5.477423 6.337295 4.511789 38 C 3.438329 2.994549 2.852402 4.076966 3.294009 39 H 4.427354 3.687654 2.861578 4.597964 4.279923 40 H 3.952139 3.849644 4.279211 4.818812 3.617583 11 12 13 14 15 11 H 0.000000 12 H 1.804483 0.000000 13 C 2.167514 2.164935 0.000000 14 H 3.049645 2.339000 1.121454 0.000000 15 H 2.745463 3.056875 1.121893 1.802907 0.000000 16 C 2.546726 3.001399 1.519094 2.166536 2.165808 17 H 3.641586 3.805344 2.166797 2.356056 2.642909 18 H 2.462274 2.753256 2.165979 2.643009 3.080584 19 C 2.827842 3.994109 2.509457 3.442577 2.612162 20 H 2.290016 3.780237 2.549538 3.644631 2.470936 21 H 3.777679 4.830717 2.993242 3.798696 2.740454 22 C 3.577445 4.843938 3.804973 4.668356 4.096598 23 H 4.448665 5.459248 4.291328 4.970361 4.622584 24 H 3.218277 4.424368 3.908421 4.735513 4.439915 25 C 4.431327 5.973957 4.942970 5.918224 4.996320 26 H 4.676467 6.243562 4.935467 5.931520 4.735380 27 H 5.452788 6.913254 5.862143 6.765113 5.949843 28 C 4.369496 6.067195 5.498294 6.548213 5.608922 29 H 5.332990 7.080699 6.435668 7.510317 6.414182 30 H 4.695992 6.268135 5.970451 6.954443 6.264682 31 C 3.350333 5.132634 4.812538 5.904515 4.896047 32 C 3.508333 5.285059 4.701312 5.819416 4.477595 33 C 2.865071 4.485421 4.771758 5.774753 5.104869 34 C 3.169877 4.773957 4.469635 5.524356 4.191934 35 H 4.341616 6.080679 5.166748 6.273415 4.766429 36 C 2.452315 3.883204 4.556857 5.490817 4.868133 37 H 3.403005 4.808145 5.280085 6.199781 5.776990 38 C 2.594125 4.008940 4.358230 5.315913 4.369361 39 H 3.855859 5.283236 4.790943 5.784347 4.283921 40 H 2.775825 3.771222 4.932898 5.725672 5.403324 16 17 18 19 20 16 C 0.000000 17 H 1.121478 0.000000 18 H 1.121856 1.802949 0.000000 19 C 1.516198 2.164500 2.175410 0.000000 20 H 2.167077 3.052053 2.738949 1.124713 0.000000 21 H 2.164619 2.342572 3.059172 1.121774 1.804634 22 C 2.527047 3.021093 2.589374 1.515765 2.156723 23 H 2.830194 2.912343 2.864016 2.160774 3.086064 24 H 2.711461 3.381247 2.313547 2.167036 2.565870 25 C 3.870158 4.386860 4.038422 2.514377 2.679867 26 H 4.046200 4.500713 4.493490 2.543375 2.566450 27 H 4.641020 4.975499 4.733020 3.388355 3.745502 28 C 4.658362 5.415115 4.634081 3.420299 3.142056 29 H 5.649295 6.361559 5.716164 4.302911 3.959357 30 H 5.021270 5.761555 4.748494 3.999277 3.871432 31 C 4.354854 5.310163 4.364948 3.287276 2.582658 32 C 4.564011 5.496617 4.873330 3.428290 2.455287 33 C 4.455465 5.508563 4.176034 3.814825 3.145565 34 C 4.778552 5.781457 5.109682 3.981547 2.864337 35 H 4.947145 5.738927 5.414759 3.628473 2.791532 36 C 4.687794 5.805604 4.462511 4.329223 3.483678 37 H 4.769720 5.760567 4.259862 4.259544 3.828171 38 C 4.809276 5.901561 4.891659 4.378147 3.335684 39 H 5.293481 6.214129 5.787593 4.517315 3.411103 40 H 5.147135 6.253565 4.744623 5.052772 4.313288 21 22 23 24 25 21 H 0.000000 22 C 2.165402 0.000000 23 H 2.463423 1.121652 0.000000 24 H 3.096344 1.122394 1.806146 0.000000 25 C 2.812522 1.518421 2.167431 2.168569 0.000000 26 H 2.451807 2.170368 2.758054 3.044199 1.122183 27 H 3.533669 2.163861 2.293518 2.753685 1.122513 28 C 3.974687 2.549501 3.415869 2.584705 1.522945 29 H 4.664795 3.498513 4.258347 3.676166 2.159461 30 H 4.689862 2.855861 3.563936 2.517192 2.164909 31 C 3.998302 2.996655 4.080100 2.862242 2.495844 32 C 3.877268 3.659108 4.736630 3.830432 3.113969 33 C 4.755553 3.551350 4.604317 2.977025 3.516131 34 C 4.474766 4.568610 5.659939 4.618676 4.349974 35 H 3.774376 3.859969 4.825680 4.295285 3.040428 36 C 5.263759 4.491096 5.558494 3.948294 4.650771 37 H 5.263443 3.680342 4.596265 2.858651 3.741139 38 C 5.114509 4.914601 6.009441 4.657883 4.988455 39 H 4.801685 5.302171 6.343313 5.496627 5.052594 40 H 6.056402 5.184617 6.183507 4.476971 5.508798 26 27 28 29 30 26 H 0.000000 27 H 1.806493 0.000000 28 C 2.166244 2.149589 0.000000 29 H 2.444016 2.474877 1.124726 0.000000 30 H 3.090331 2.430618 1.123949 1.807434 0.000000 31 C 2.811393 3.438294 1.473776 2.132863 2.138938 32 C 2.895059 4.135831 2.496232 2.774095 3.423330 33 C 4.042533 4.395464 2.496484 3.273874 2.583411 34 C 4.113954 5.426366 3.773276 4.125492 4.566185 35 H 2.479073 3.953447 2.704509 2.670327 3.784441 36 C 4.992748 5.630552 3.773832 4.474631 3.975508 37 H 4.503421 4.425994 2.708722 3.537133 2.324255 38 C 5.018445 6.063305 4.281270 4.831386 4.795538 39 H 4.606830 6.116569 4.631035 4.856437 5.517402 40 H 5.951984 6.437464 4.633887 5.378803 4.638996 31 32 33 34 35 31 C 0.000000 32 C 1.403041 0.000000 33 C 1.402555 2.418904 0.000000 34 C 2.427371 1.394361 2.792514 0.000000 35 H 2.150400 1.075939 3.394740 2.143082 0.000000 36 C 2.426742 2.791474 1.394380 2.418890 3.867383 37 H 2.152197 3.396237 1.076005 3.868440 4.287739 38 C 2.813332 2.426755 2.427369 1.402582 3.399094 39 H 3.398501 2.141456 3.868446 1.076008 2.461053 40 H 3.399070 3.867385 2.143085 3.394735 4.943273 36 37 38 39 40 36 C 0.000000 37 H 2.141469 0.000000 38 C 1.403006 3.398482 0.000000 39 H 3.396219 4.944329 2.152223 0.000000 40 H 1.075942 2.461045 2.150369 4.287731 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): 0.7060477 0.4777157 0.3307421 Leave Link 202 at Tue Nov 10 15:05:50 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:50 2009, MaxMem= 104857600 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= 556.359083539 ECS= 6.590166445 EG= 0.701861265 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.651111249 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 651.0909627572 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 Tue Nov 10 15:05:50 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:05:50 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:51 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498718616470342E-01 DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498718616470342E-01 IErMin= 1 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.81D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.02D-05 MaxDP=4.42D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498788691652408E-01 Delta-E= -0.000007007518 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498788691652408E-01 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D+00 0.163D+01 Coeff: -0.633D+00 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.29D-04 DE=-7.01D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498806086824288E-01 Delta-E= -0.000001739517 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498806086824288E-01 IErMin= 3 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D+00-0.648D+00 0.143D+01 Coeff: 0.218D+00-0.648D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=4.48D-05 DE=-1.74D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498806524672091E-01 Delta-E= -0.000000043785 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498806524672091E-01 IErMin= 4 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 6.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-01 0.255D+00-0.649D+00 0.148D+01 Coeff: -0.838D-01 0.255D+00-0.649D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=7.98D-06 DE=-4.38D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498806539188763E-01 Delta-E= -0.000000001452 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498806539188763E-01 IErMin= 5 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.564D-01 0.147D+00-0.472D+00 0.136D+01 Coeff: 0.185D-01-0.564D-01 0.147D+00-0.472D+00 0.136D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.50D-06 DE=-1.45D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498806539796988E-01 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498806539796988E-01 IErMin= 6 ErrMin= 4.64D-08 ErrMax= 4.64D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 9.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.127D-01-0.330D-01 0.113D+00-0.442D+00 0.135D+01 Coeff: -0.416D-02 0.127D-01-0.330D-01 0.113D+00-0.442D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.60D-07 DE=-6.08D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498806539820862E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498806539820862E-01 IErMin= 7 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 2.10D-14 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-03-0.256D-02 0.668D-02-0.232D-01 0.102D+00-0.452D+00 Coeff-Com: 0.137D+01 Coeff: 0.840D-03-0.256D-02 0.668D-02-0.232D-01 0.102D+00-0.452D+00 Coeff: 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.68D-09 MaxDP=1.21D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=7.68D-09 MaxDP=1.21D-07 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498806539821E-01 A.U. after 8 cycles Convg = 0.7684D-08 -V/T = 0.9997 KE=-1.436709400486D+02 PE=-1.099116377295D+03 EE= 5.916464739325D+02 Leave Link 502 at Tue Nov 10 15:05:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:05:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:05:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:05:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21593466D-02 1.29234177D-02-3.47414917D-02 Cartesian Forces: Max 0.016917193 RMS 0.005203790 Leave Link 716 at Tue Nov 10 15:05:52 2009, MaxMem= 104857600 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 Tue Nov 10 15:05:52 2009, MaxMem= 104857600 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 203.1988736287 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 Tue Nov 10 15:05:52 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:05:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:05:53 2009, MaxMem= 104857600 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= -231.084682252776 Leave Link 401 at Tue Nov 10 15:05:54 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:05:55 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV -0.000001 TOTAL -230.774785 ITN= 1 MaxIt= 64 E= -230.7747833285 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747855142 DE=-2.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747858082 DE=-2.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747858696 DE=-6.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747858854 DE=-1.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747858900 DE=-4.59D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747858915 ( 1) 0.9384186 ( 3)-0.1533113 ( 31)-0.1483621 ( 17) 0.1385307 ( 13)-0.1158095 ( 36)-0.1115843 ( 64)-0.1112847 ( 60)-0.0420352 ( 29)-0.0415825 ( 101)-0.0390869 ( 67) 0.0336818 ( 69)-0.0335473 ( 11)-0.0332321 ( 42) 0.0331960 ( 14)-0.0329007 ( 40)-0.0328256 ( 78) 0.0318229 ( 105) 0.0262832 ( 142) 0.0258350 ( 135) 0.0142923 ( 171) 0.0141570 ( 57) 0.0135055 ( 53)-0.0133241 ( 160) 0.0123496 ( 50) 0.0110985 ( 91)-0.0108979 ( 51)-0.0108937 ( 84) 0.0107217 ( 145)-0.0103255 ( 116)-0.0101399 ( 163)-0.0097886 ( 98) 0.0092868 ( 133) 0.0089426 ( 131)-0.0075236 ( 110) 0.0074770 ( 55) 0.0072402 ( 46)-0.0071613 ( 146) 0.0071082 ( 122) 0.0069762 ( 126)-0.0062249 ( 93) 0.0061831 ( 82)-0.0057638 ( 121) 0.0057426 ( 175)-0.0048583 ( 128)-0.0042217 ( 119) 0.0038985 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012350 ( 71) 0.0012188 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.120006D-06 0.189843D+01 3 -0.677093D-08 -0.196408D-08 0.189538D+01 4 -0.311375D-07 -0.458348D-06 -0.555717D-07 0.106007D+00 5 0.270225D-07 0.279984D-07 -0.594351D-06 -0.300689D-08 0.102852D+00 6 -0.906447D-07 -0.890938D-08 0.284197D-07 0.817048D-08 0.151703D-06 6 6 0.384753D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:06:16 2009, MaxMem= 104857600 cpu: 19.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:06:16 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432956 TIMES. Leave Link 702 at Tue Nov 10 15:06:20 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876503 KCalc= 0 KAssym= 608356 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:06:32 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39871137D-02 2.02693059D-02-5.32919698D-02 Cartesian Forces: Max 0.012911851 RMS 0.002608308 Leave Link 716 at Tue Nov 10 15:06:32 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:33 2009, MaxMem= 104857600 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= 85.925359546 ECS= 2.332578394 EG= 0.202961835 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460899775 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 119.7453216101 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 Tue Nov 10 15:06:33 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:06:34 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:34 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392239714097258E-01 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392239714097258E-01 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.11D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.63D-05 MaxDP=2.63D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392213209400012E-01 Delta-E= -0.000002650470 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392213209400012E-01 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 6.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D+00 0.173D+01 Coeff: -0.726D+00 0.173D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=2.09D-04 DE=-2.65D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392205313303293E-01 Delta-E= -0.000000789610 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392205313303293E-01 IErMin= 3 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00-0.732D+00 0.146D+01 Coeff: 0.269D+00-0.732D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=3.66D-05 DE=-7.90D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392205121891749E-01 Delta-E= -0.000000019141 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392205121891749E-01 IErMin= 4 ErrMin= 9.92D-07 ErrMax= 9.92D-07 EMaxC= 1.00D-01 BMatC= 7.62D-11 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.324D+00-0.715D+00 0.151D+01 Coeff: -0.118D+00 0.324D+00-0.715D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=5.12D-06 DE=-1.91D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392205117842366E-01 Delta-E= -0.000000000405 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392205117842366E-01 IErMin= 5 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 7.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01-0.105D+00 0.233D+00-0.555D+00 0.139D+01 Coeff: 0.382D-01-0.105D+00 0.233D+00-0.555D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=8.05D-07 DE=-4.05D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392205117719016E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392205117719016E-01 IErMin= 6 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.514D-01-0.114D+00 0.274D+00-0.790D+00 0.160D+01 Coeff: -0.186D-01 0.514D-01-0.114D+00 0.274D+00-0.790D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=4.38D-07 DE=-1.23D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392205117705089E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392205117705089E-01 IErMin= 7 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.308D-01 0.682D-01-0.165D+00 0.491D+00-0.124D+01 Coeff-Com: 0.187D+01 Coeff: 0.112D-01-0.308D-01 0.682D-01-0.165D+00 0.491D+00-0.124D+01 Coeff: 0.187D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.53D-07 DE=-1.39D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392205117699547E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.55D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392205117699547E-01 IErMin= 8 ErrMin= 8.55D-09 ErrMax= 8.55D-09 EMaxC= 1.00D-01 BMatC= 3.45D-15 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.841D-02-0.187D-01 0.450D-01-0.138D+00 0.427D+00 Coeff-Com: -0.110D+01 0.178D+01 Coeff: -0.304D-02 0.841D-02-0.187D-01 0.450D-01-0.138D+00 0.427D+00 Coeff: -0.110D+01 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.16D-07 DE=-5.54D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392205117698836E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.68D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392205117698836E-01 IErMin= 9 ErrMin= 1.68D-09 ErrMax= 1.68D-09 EMaxC= 1.00D-01 BMatC= 2.40D-16 BMatP= 3.45D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.577D-03-0.130D-02 0.332D-02-0.102D-01 0.516D-02 Coeff-Com: 0.128D+00-0.551D+00 0.143D+01 Coeff: -0.208D-03 0.577D-03-0.130D-02 0.332D-02-0.102D-01 0.516D-02 Coeff: 0.128D+00-0.551D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.85D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.47D-09 MaxDP=2.85D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392205117699E-01 A.U. after 10 cycles Convg = 0.4467D-08 -V/T = 1.0008 KE=-4.958734930905D+01 PE=-1.690006209695D+02 EE= 9.888186918022D+01 Leave Link 502 at Tue Nov 10 15:06:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:06:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:06:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:06:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91130051D-02 2.33224206D-02-6.13065768D-02 Cartesian Forces: Max 0.027873822 RMS 0.007172261 Leave Link 716 at Tue Nov 10 15:06:36 2009, MaxMem= 104857600 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: 0.039220511770 ONIOM: gridpoint 2 method: high system: model energy: -230.774785891477 ONIOM: gridpoint 3 method: low system: real energy: -0.049880653982 ONIOM: extrapolated energy = -230.863887057229 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70334552D-02 9.87030300D-03-2.67268846D-02 ONIOM: Dipole moment (Debye): X= 0.0433 Y= 0.0251 Z= -0.0679 Tot= 0.0844 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:06:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70334552D-02 9.87030300D-03-2.67268846D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002156 0.000006492 0.000002547 2 1 -0.000002019 0.000003248 0.000004475 3 1 -0.000010247 0.000006415 0.000004510 4 6 0.000029706 -0.000025890 -0.000017666 5 1 -0.000001728 0.000009283 0.000003256 6 1 0.000005486 -0.000005060 -0.000003397 7 6 -0.000004785 0.000035735 0.000008930 8 1 0.000003174 0.000000390 -0.000006267 9 1 0.000005914 0.000002678 0.000001024 10 6 0.000013959 0.000002292 0.000002141 11 1 -0.000010382 0.000000218 -0.000021637 12 1 0.000000309 -0.000014130 -0.000002321 13 6 -0.000071197 -0.000003913 -0.000028727 14 1 -0.000005631 0.000002305 -0.000008809 15 1 -0.000010683 0.000006529 0.000003124 16 6 0.000009484 0.000017318 -0.000061094 17 1 -0.000008794 -0.000004653 -0.000002253 18 1 0.000000482 0.000008770 0.000010502 19 6 0.000021050 -0.000021098 0.000037286 20 1 0.000022648 -0.000010924 -0.000014275 21 1 0.000009746 -0.000017596 0.000006129 22 6 0.000011178 0.000034659 0.000008742 23 1 -0.000015038 -0.000007538 0.000003781 24 1 0.000004643 0.000001124 0.000000853 25 6 0.000016629 -0.000003422 0.000024672 26 1 -0.000001152 -0.000008303 0.000011683 27 1 0.000003339 -0.000001017 -0.000001993 28 6 -0.000016467 -0.000027775 -0.000015494 29 1 -0.000008775 0.000005018 0.000003964 30 1 -0.000002428 0.000013342 0.000015034 31 6 0.000009251 -0.000000585 0.000012271 32 6 -0.000000869 -0.000002529 0.000011874 33 6 -0.000005169 0.000005295 0.000001337 34 6 -0.000001583 0.000002788 -0.000009891 35 1 0.000001407 0.000002233 -0.000001128 36 6 0.000004138 0.000002914 0.000007472 37 1 -0.000001089 -0.000000944 0.000002565 38 6 0.000003271 -0.000016083 0.000004651 39 1 0.000001605 0.000001309 0.000001658 40 1 -0.000001539 0.000001104 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071197 RMS 0.000014291 Leave Link 716 at Tue Nov 10 15:06:36 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105486 RMS 0.000013004 Search for a local minimum. Step number 35 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13004D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -6.41D-07 DEPred=-4.69D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.30D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00100 0.00138 0.00226 0.00282 0.00420 Eigenvalues --- 0.00623 0.00860 0.01133 0.01600 0.01715 Eigenvalues --- 0.01837 0.01884 0.01924 0.02028 0.02295 Eigenvalues --- 0.02357 0.02433 0.02664 0.03308 0.03536 Eigenvalues --- 0.03625 0.03803 0.03974 0.04295 0.04434 Eigenvalues --- 0.04604 0.04673 0.04831 0.04839 0.04878 Eigenvalues --- 0.04932 0.05010 0.05065 0.05545 0.05895 Eigenvalues --- 0.06321 0.06523 0.07241 0.08075 0.08189 Eigenvalues --- 0.08241 0.08399 0.08431 0.08590 0.08770 Eigenvalues --- 0.08903 0.09363 0.09507 0.09623 0.10268 Eigenvalues --- 0.11956 0.12181 0.12234 0.12426 0.12500 Eigenvalues --- 0.12760 0.13462 0.13958 0.15626 0.15958 Eigenvalues --- 0.16005 0.16028 0.16055 0.19031 0.20469 Eigenvalues --- 0.21438 0.21894 0.22394 0.22602 0.23050 Eigenvalues --- 0.23967 0.24235 0.24497 0.27313 0.28453 Eigenvalues --- 0.29304 0.30092 0.30888 0.31923 0.33729 Eigenvalues --- 0.34990 0.36354 0.36527 0.36932 0.36979 Eigenvalues --- 0.37044 0.37177 0.37201 0.37213 0.37227 Eigenvalues --- 0.37229 0.37231 0.37233 0.37239 0.37247 Eigenvalues --- 0.37276 0.37309 0.37316 0.37363 0.37433 Eigenvalues --- 0.37624 0.37819 0.38297 0.39269 0.40737 Eigenvalues --- 0.41619 0.43338 0.44571 0.46181 0.47295 Eigenvalues --- 0.49846 0.50835 0.54079 0.582861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.45007302D-08. DIIS coeffs: 1.10186 -0.00802 -0.13714 0.01411 0.02919 Iteration 1 RMS(Cart)= 0.00108178 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00001 2.12406 R2 2.12538 0.00001 -0.00002 0.00003 0.00001 2.12539 R3 2.87794 0.00002 0.00000 -0.00002 -0.00002 2.87792 R4 2.78501 0.00001 0.00000 0.00005 0.00005 2.78506 R5 2.12060 0.00001 0.00000 0.00001 0.00001 2.12061 R6 2.12121 0.00000 -0.00002 0.00002 -0.00001 2.12120 R7 2.86969 -0.00002 -0.00001 -0.00009 -0.00009 2.86959 R8 2.12102 0.00000 -0.00003 0.00003 0.00000 2.12103 R9 2.11951 0.00000 0.00003 0.00001 0.00004 2.11955 R10 2.86460 -0.00004 -0.00007 -0.00001 -0.00008 2.86452 R11 2.12543 -0.00002 0.00006 -0.00003 0.00003 2.12546 R12 2.11991 -0.00001 -0.00002 -0.00003 -0.00005 2.11986 R13 2.86567 -0.00004 -0.00002 -0.00010 -0.00012 2.86556 R14 2.11924 0.00001 -0.00006 0.00000 -0.00006 2.11919 R15 2.12007 -0.00001 0.00000 0.00000 0.00000 2.12007 R16 2.87067 0.00006 0.00005 -0.00004 0.00001 2.87068 R17 2.11929 -0.00001 0.00006 -0.00007 -0.00001 2.11927 R18 2.12000 0.00001 -0.00003 0.00001 -0.00002 2.11998 R19 2.86520 0.00011 0.00007 0.00012 0.00018 2.86538 R20 2.12540 -0.00002 -0.00004 -0.00003 -0.00007 2.12533 R21 2.11985 0.00002 -0.00001 0.00003 0.00003 2.11987 R22 2.86438 0.00006 0.00006 0.00008 0.00014 2.86452 R23 2.11962 -0.00002 -0.00001 -0.00004 -0.00005 2.11957 R24 2.12102 0.00000 -0.00001 -0.00001 -0.00003 2.12099 R25 2.86940 0.00005 0.00002 0.00004 0.00007 2.86947 R26 2.12062 0.00000 0.00001 0.00001 0.00002 2.12064 R27 2.12124 0.00000 -0.00002 -0.00002 -0.00004 2.12120 R28 2.87795 0.00003 -0.00003 0.00001 -0.00001 2.87794 R29 2.12542 0.00000 0.00000 -0.00002 -0.00002 2.12541 R30 2.12396 0.00002 0.00009 0.00001 0.00010 2.12406 R31 2.78503 -0.00001 -0.00002 -0.00012 -0.00014 2.78490 R32 2.65136 0.00000 -0.00002 -0.00001 -0.00003 2.65133 R33 2.65044 0.00000 0.00002 -0.00001 0.00001 2.65046 R34 2.63496 0.00001 -0.00001 0.00002 0.00000 2.63497 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63500 0.00000 -0.00001 -0.00002 -0.00003 2.63497 R37 2.03336 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65050 0.00000 -0.00001 0.00002 0.00001 2.65050 R39 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R40 2.65130 0.00001 0.00001 0.00000 0.00001 2.65131 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86710 0.00000 -0.00001 0.00000 -0.00001 1.86709 A2 1.89912 -0.00001 -0.00004 -0.00002 -0.00006 1.89906 A3 1.92193 -0.00001 -0.00004 0.00001 -0.00003 1.92191 A4 1.89141 -0.00001 0.00005 -0.00006 -0.00002 1.89140 A5 1.91283 -0.00001 0.00008 -0.00004 0.00004 1.91286 A6 1.96845 0.00002 -0.00003 0.00010 0.00007 1.96852 A7 1.90270 -0.00001 0.00000 -0.00001 -0.00001 1.90269 A8 1.88044 0.00000 -0.00002 -0.00005 -0.00007 1.88037 A9 1.98786 0.00002 0.00000 0.00014 0.00014 1.98800 A10 1.87039 0.00001 0.00005 0.00004 0.00009 1.87048 A11 1.91387 0.00000 0.00000 -0.00005 -0.00005 1.91382 A12 1.90479 -0.00001 -0.00003 -0.00008 -0.00011 1.90468 A13 1.91098 0.00000 0.00003 -0.00003 0.00000 1.91098 A14 1.91035 0.00001 -0.00005 -0.00003 -0.00008 1.91028 A15 1.95333 0.00000 0.00007 0.00008 0.00015 1.95348 A16 1.87092 0.00000 -0.00006 0.00000 -0.00006 1.87086 A17 1.91196 0.00000 0.00001 0.00003 0.00004 1.91200 A18 1.90445 0.00000 -0.00001 -0.00006 -0.00007 1.90438 A19 1.89554 0.00000 0.00010 0.00007 0.00016 1.89570 A20 1.91029 0.00001 0.00005 -0.00001 0.00004 1.91033 A21 1.97109 -0.00003 -0.00005 -0.00014 -0.00020 1.97089 A22 1.86539 0.00000 -0.00007 0.00005 -0.00002 1.86537 A23 1.90952 0.00001 -0.00008 0.00007 -0.00001 1.90951 A24 1.90900 0.00001 0.00005 -0.00002 0.00003 1.90903 A25 1.90896 0.00000 0.00002 0.00000 0.00001 1.90898 A26 1.92350 0.00000 -0.00012 0.00004 -0.00009 1.92341 A27 1.94732 -0.00002 0.00008 -0.00010 -0.00002 1.94730 A28 1.86687 0.00000 0.00009 0.00005 0.00014 1.86701 A29 1.90841 0.00002 -0.00001 0.00003 0.00002 1.90842 A30 1.90698 0.00001 -0.00005 0.00000 -0.00006 1.90693 A31 1.90873 0.00000 -0.00009 -0.00003 -0.00012 1.90861 A32 1.90725 -0.00002 0.00004 -0.00006 -0.00002 1.90723 A33 1.94665 0.00003 0.00006 0.00007 0.00013 1.94678 A34 1.86695 0.00001 0.00006 0.00006 0.00012 1.86707 A35 1.90904 -0.00001 -0.00002 0.00001 -0.00001 1.90904 A36 1.92345 -0.00002 -0.00005 -0.00006 -0.00011 1.92334 A37 1.90924 -0.00001 0.00002 -0.00007 -0.00005 1.90920 A38 1.90891 0.00000 0.00006 0.00006 0.00012 1.90902 A39 1.97071 0.00003 -0.00010 0.00008 -0.00002 1.97069 A40 1.86568 0.00000 -0.00011 -0.00007 -0.00018 1.86550 A41 1.89586 -0.00001 0.00019 -0.00003 0.00017 1.89603 A42 1.91047 -0.00001 -0.00008 0.00003 -0.00005 1.91042 A43 1.90436 0.00000 -0.00010 0.00000 -0.00010 1.90426 A44 1.91205 0.00000 -0.00005 0.00008 0.00002 1.91207 A45 1.95350 0.00001 0.00012 -0.00004 0.00008 1.95358 A46 1.87088 0.00000 0.00008 0.00000 0.00008 1.87096 A47 1.91020 0.00000 -0.00003 0.00002 -0.00001 1.91019 A48 1.91099 -0.00001 -0.00002 -0.00005 -0.00008 1.91091 A49 1.91363 0.00001 -0.00011 0.00013 0.00002 1.91365 A50 1.90453 0.00000 0.00006 -0.00006 0.00000 1.90453 A51 1.98822 0.00000 0.00001 -0.00001 0.00000 1.98822 A52 1.87062 0.00000 -0.00013 0.00002 -0.00011 1.87051 A53 1.90276 -0.00001 0.00011 -0.00006 0.00005 1.90282 A54 1.88028 0.00000 0.00005 -0.00002 0.00002 1.88031 A55 1.89118 0.00001 0.00010 0.00002 0.00012 1.89130 A56 1.89921 0.00001 -0.00008 0.00007 -0.00001 1.89920 A57 1.96832 0.00000 0.00013 -0.00005 0.00009 1.96841 A58 1.86723 -0.00001 -0.00007 -0.00003 -0.00010 1.86714 A59 1.91288 0.00000 -0.00010 0.00000 -0.00009 1.91278 A60 1.92202 0.00000 0.00001 -0.00002 -0.00001 1.92200 A61 2.10079 0.00000 0.00003 -0.00002 0.00001 2.10080 A62 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A63 2.07908 0.00000 -0.00001 0.00002 0.00001 2.07909 A64 2.10120 0.00000 0.00000 -0.00002 -0.00001 2.10118 A65 2.08999 0.00000 0.00001 -0.00001 0.00000 2.08999 A66 2.09080 0.00000 -0.00001 0.00002 0.00000 2.09081 A67 2.10088 0.00000 0.00000 -0.00001 -0.00001 2.10087 A68 2.09357 0.00000 0.00002 0.00000 0.00002 2.09359 A69 2.08804 0.00000 -0.00002 0.00001 -0.00001 2.08803 A70 2.10089 0.00000 0.00001 -0.00001 0.00001 2.10089 A71 2.08804 0.00000 0.00000 -0.00001 -0.00002 2.08802 A72 2.09357 0.00000 -0.00001 0.00002 0.00001 2.09358 A73 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A74 2.09078 0.00000 -0.00002 0.00001 -0.00001 2.09077 A75 2.08999 0.00000 0.00002 -0.00001 0.00001 2.09000 A76 2.10169 0.00001 -0.00004 0.00004 0.00000 2.10169 A77 2.10088 0.00000 0.00005 -0.00003 0.00001 2.10089 A78 2.07907 0.00000 -0.00001 0.00000 -0.00001 2.07906 D1 2.96817 0.00000 0.00020 0.00017 0.00037 2.96854 D2 0.94397 0.00000 0.00015 0.00016 0.00030 0.94428 D3 -1.17157 0.00000 0.00020 0.00020 0.00040 -1.17117 D4 0.94384 0.00000 0.00020 0.00022 0.00043 0.94426 D5 -1.08036 0.00000 0.00015 0.00021 0.00036 -1.08000 D6 3.08729 0.00000 0.00020 0.00025 0.00045 3.08774 D7 -1.17709 0.00000 0.00009 0.00025 0.00034 -1.17675 D8 3.08190 0.00000 0.00004 0.00023 0.00027 3.08217 D9 0.96636 0.00000 0.00009 0.00028 0.00037 0.96672 D10 0.17662 0.00001 -0.00002 0.00062 0.00061 0.17722 D11 -3.02537 0.00001 -0.00006 0.00069 0.00063 -3.02474 D12 2.22597 0.00000 0.00000 0.00060 0.00060 2.22657 D13 -0.97602 0.00000 -0.00004 0.00067 0.00063 -0.97540 D14 -1.94847 0.00000 0.00009 0.00056 0.00066 -1.94781 D15 1.13273 0.00000 0.00005 0.00063 0.00068 1.13341 D16 0.42088 0.00000 0.00010 0.00113 0.00123 0.42211 D17 2.46701 0.00000 0.00001 0.00110 0.00111 2.46812 D18 -1.70261 0.00001 0.00001 0.00106 0.00107 -1.70153 D19 2.55821 0.00000 0.00009 0.00119 0.00128 2.55949 D20 -1.67885 0.00000 0.00001 0.00115 0.00116 -1.67769 D21 0.43472 0.00001 0.00001 0.00112 0.00112 0.43584 D22 -1.68105 0.00000 0.00014 0.00116 0.00130 -1.67975 D23 0.36507 0.00000 0.00006 0.00113 0.00118 0.36625 D24 2.47864 0.00000 0.00006 0.00109 0.00114 2.47978 D25 0.88422 -0.00001 0.00001 -0.00023 -0.00022 0.88400 D26 -1.14643 -0.00001 0.00001 -0.00032 -0.00031 -1.14674 D27 3.00557 -0.00001 -0.00007 -0.00019 -0.00025 3.00532 D28 -1.23872 0.00000 -0.00009 -0.00026 -0.00035 -1.23906 D29 3.01383 0.00000 -0.00009 -0.00035 -0.00044 3.01339 D30 0.88264 -0.00001 -0.00016 -0.00022 -0.00038 0.88226 D31 3.00120 0.00000 -0.00001 -0.00025 -0.00026 3.00094 D32 0.97056 0.00000 -0.00001 -0.00034 -0.00036 0.97020 D33 -1.16064 0.00000 -0.00009 -0.00021 -0.00030 -1.16093 D34 1.55690 0.00001 0.00000 -0.00154 -0.00154 1.55535 D35 -0.49079 0.00001 -0.00005 -0.00162 -0.00167 -0.49246 D36 -2.61260 0.00001 0.00005 -0.00157 -0.00152 -2.61412 D37 -2.61285 -0.00001 0.00003 -0.00150 -0.00148 -2.61433 D38 1.62264 0.00000 -0.00002 -0.00158 -0.00160 1.62104 D39 -0.49916 0.00000 0.00008 -0.00153 -0.00146 -0.50062 D40 -0.57502 0.00000 -0.00007 -0.00141 -0.00149 -0.57651 D41 -2.62271 0.00000 -0.00012 -0.00149 -0.00161 -2.62432 D42 1.53867 0.00001 -0.00002 -0.00144 -0.00147 1.53720 D43 -2.74615 0.00000 -0.00015 0.00000 -0.00015 -2.74630 D44 -0.70789 0.00000 -0.00010 0.00002 -0.00008 -0.70797 D45 1.42314 -0.00001 -0.00010 -0.00005 -0.00015 1.42299 D46 -0.63213 0.00000 -0.00008 -0.00005 -0.00013 -0.63226 D47 1.40613 0.00000 -0.00003 -0.00003 -0.00006 1.40606 D48 -2.74603 -0.00001 -0.00003 -0.00010 -0.00013 -2.74616 D49 1.40569 0.00001 -0.00001 0.00002 0.00001 1.40570 D50 -2.83923 0.00001 0.00004 0.00004 0.00008 -2.83916 D51 -0.70821 0.00000 0.00004 -0.00002 0.00001 -0.70820 D52 -0.51385 0.00002 0.00028 0.00148 0.00177 -0.51208 D53 1.52411 0.00001 0.00021 0.00138 0.00159 1.52570 D54 -2.62725 0.00003 0.00009 0.00151 0.00160 -2.62565 D55 -2.62757 0.00001 0.00037 0.00146 0.00183 -2.62573 D56 -0.58961 0.00000 0.00029 0.00136 0.00166 -0.58795 D57 1.54222 0.00001 0.00018 0.00149 0.00167 1.54388 D58 1.60781 0.00001 0.00034 0.00141 0.00175 1.60957 D59 -2.63741 0.00000 0.00026 0.00132 0.00158 -2.63583 D60 -0.50559 0.00002 0.00014 0.00144 0.00159 -0.50400 D61 -1.16044 -0.00001 -0.00011 0.00014 0.00003 -1.16041 D62 0.88279 -0.00001 -0.00010 0.00018 0.00008 0.88287 D63 3.00590 -0.00002 -0.00008 0.00014 0.00006 3.00596 D64 3.00176 0.00000 -0.00021 0.00020 -0.00002 3.00175 D65 -1.23819 -0.00001 -0.00020 0.00024 0.00004 -1.23816 D66 0.88492 -0.00001 -0.00019 0.00020 0.00001 0.88493 D67 0.97050 0.00001 -0.00015 0.00028 0.00013 0.97063 D68 3.01373 0.00001 -0.00014 0.00033 0.00019 3.01392 D69 -1.14634 0.00000 -0.00013 0.00028 0.00016 -1.14618 D70 0.44299 0.00000 0.00042 -0.00087 -0.00044 0.44255 D71 2.48691 0.00000 0.00024 -0.00080 -0.00056 2.48634 D72 -1.69449 0.00000 0.00035 -0.00088 -0.00053 -1.69502 D73 -1.67047 -0.00001 0.00049 -0.00085 -0.00037 -1.67084 D74 0.37344 0.00000 0.00030 -0.00079 -0.00049 0.37296 D75 2.47523 0.00000 0.00041 -0.00087 -0.00045 2.47478 D76 2.56672 0.00000 0.00042 -0.00084 -0.00041 2.56630 D77 -1.67255 0.00000 0.00024 -0.00077 -0.00053 -1.67309 D78 0.42923 0.00001 0.00035 -0.00085 -0.00050 0.42873 D79 3.09080 0.00000 -0.00017 -0.00035 -0.00052 3.09027 D80 -1.16797 0.00000 -0.00025 -0.00033 -0.00058 -1.16855 D81 0.97004 -0.00001 -0.00020 -0.00034 -0.00054 0.96950 D82 0.94736 -0.00001 -0.00012 -0.00047 -0.00059 0.94677 D83 2.97178 -0.00001 -0.00019 -0.00045 -0.00065 2.97113 D84 -1.17339 -0.00001 -0.00015 -0.00046 -0.00061 -1.17400 D85 -1.07705 0.00000 -0.00005 -0.00045 -0.00050 -1.07756 D86 0.94737 0.00000 -0.00013 -0.00043 -0.00056 0.94681 D87 3.08538 0.00000 -0.00008 -0.00044 -0.00052 3.08486 D88 1.13732 0.00000 -0.00019 -0.00053 -0.00071 1.13661 D89 -1.94327 0.00000 -0.00035 -0.00055 -0.00089 -1.94416 D90 -0.97109 -0.00001 -0.00033 -0.00053 -0.00086 -0.97195 D91 2.23150 -0.00001 -0.00049 -0.00054 -0.00104 2.23047 D92 -3.02069 0.00000 -0.00019 -0.00048 -0.00068 -3.02136 D93 0.18191 0.00000 -0.00036 -0.00050 -0.00086 0.18105 D94 -3.00833 0.00001 -0.00005 0.00011 0.00005 -3.00828 D95 0.08068 0.00000 -0.00011 -0.00004 -0.00015 0.08053 D96 0.07305 0.00001 0.00011 0.00012 0.00023 0.07328 D97 -3.12113 0.00000 0.00005 -0.00003 0.00002 -3.12111 D98 3.02007 -0.00001 0.00006 -0.00004 0.00001 3.02008 D99 -0.08127 -0.00001 0.00014 -0.00012 0.00002 -0.08125 D100 -0.06127 0.00000 -0.00011 -0.00006 -0.00017 -0.06144 D101 3.12057 0.00000 -0.00002 -0.00013 -0.00015 3.12042 D102 -0.01173 0.00000 -0.00005 -0.00009 -0.00014 -0.01187 D103 3.09000 0.00000 -0.00002 -0.00012 -0.00014 3.08986 D104 -3.10072 0.00000 0.00001 0.00006 0.00007 -3.10065 D105 0.00101 0.00000 0.00004 0.00003 0.00007 0.00108 D106 -0.01185 0.00000 0.00004 -0.00004 0.00000 -0.01184 D107 -3.10062 0.00000 0.00001 -0.00004 -0.00002 -3.10064 D108 3.08962 0.00000 -0.00004 0.00004 -0.00001 3.08961 D109 0.00085 0.00000 -0.00007 0.00004 -0.00003 0.00082 D110 3.02056 0.00000 -0.00006 0.00006 0.00000 3.02056 D111 -0.06139 0.00000 -0.00002 -0.00001 -0.00003 -0.06141 D112 -0.08105 0.00000 -0.00009 0.00009 0.00000 -0.08104 D113 3.12019 0.00000 -0.00005 0.00003 -0.00002 3.12017 D114 -3.00881 0.00000 0.00006 0.00000 0.00007 -3.00875 D115 0.07316 0.00000 0.00002 0.00007 0.00009 0.07325 D116 0.07998 0.00000 0.00009 0.00000 0.00009 0.08007 D117 -3.12123 0.00000 0.00005 0.00007 0.00012 -3.12111 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004387 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.447803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:06:37 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.403482 1.542788 1.750595 2 1 0 -0.488828 0.471286 1.421982 3 1 0 -1.375602 1.812153 2.247979 4 6 0 -0.234828 2.422204 0.518725 5 1 0 -0.331315 3.498377 0.821744 6 1 0 -1.083557 2.197488 -0.180665 7 6 0 1.080217 2.213076 -0.211230 8 1 0 1.473658 1.186033 0.012748 9 1 0 0.905840 2.267250 -1.317885 10 6 0 2.115439 3.249172 0.179407 11 1 0 2.175906 3.290890 1.301751 12 1 0 1.779373 4.261983 -0.166523 13 6 0 3.490083 2.953976 -0.388612 14 1 0 3.585078 3.430184 -1.399451 15 1 0 3.620334 1.849137 -0.533560 16 6 0 4.592500 3.473771 0.518116 17 1 0 5.528701 3.620615 -0.081602 18 1 0 4.299010 4.479700 0.918749 19 6 0 4.871637 2.516405 1.660341 20 1 0 3.931369 1.954060 1.914433 21 1 0 5.627690 1.755514 1.331957 22 6 0 5.369583 3.216750 2.909074 23 1 0 6.380375 3.657703 2.704360 24 1 0 4.681862 4.066752 3.162591 25 6 0 5.461522 2.269395 4.092194 26 1 0 5.595847 1.217879 3.723966 27 1 0 6.369932 2.526497 4.699385 28 6 0 4.254291 2.320325 5.019201 29 1 0 4.394479 1.549596 5.826238 30 1 0 4.227520 3.323845 5.524786 31 6 0 2.983408 2.073224 4.315215 32 6 0 2.727673 0.823659 3.730694 33 6 0 2.046321 3.104912 4.158164 34 6 0 1.600786 0.636308 2.931146 35 1 0 3.430612 0.019539 3.860741 36 6 0 0.912155 2.913192 3.370024 37 1 0 2.219613 4.062564 4.617140 38 6 0 0.702287 1.691113 2.713578 39 1 0 1.441596 -0.312906 2.450063 40 1 0 0.218660 3.722976 3.225226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124707 1.807364 0.000000 4 C 1.522932 2.164826 2.159594 0.000000 5 H 2.166172 3.090045 2.442956 1.122176 0.000000 6 H 2.149628 2.429394 2.476306 1.122491 1.806379 7 C 2.549394 2.857117 3.498500 1.518524 2.170589 8 H 2.582837 2.519555 3.675129 2.168653 3.042916 9 H 3.413904 3.560541 4.257637 2.167549 2.761202 10 C 3.424229 4.005352 4.304809 2.514511 2.541909 11 H 3.148106 3.881421 3.961720 2.679438 2.561174 12 H 3.979224 4.694408 4.667478 2.812714 2.452502 13 C 4.661278 5.027298 5.650687 3.870530 4.045295 14 H 5.421593 5.771678 6.366327 4.391709 4.502942 15 H 4.637058 4.754769 5.718190 4.037076 4.491366 16 C 5.496139 5.970911 6.432079 4.940535 4.933229 17 H 6.547145 6.956270 7.507788 5.917335 5.930494 18 H 5.606323 6.264505 6.409671 4.994898 4.734165 19 C 5.364975 5.742291 6.314213 5.233369 5.360804 20 H 4.357399 4.688205 5.319335 4.418637 4.663620 21 H 6.049426 6.250531 7.063172 5.956085 6.229577 22 C 6.121479 6.638523 6.921521 6.144468 6.077540 23 H 7.169606 7.680084 7.985582 7.075618 6.972547 24 H 5.850201 6.533998 6.527833 5.819657 5.561884 25 C 6.356833 6.765345 7.096229 6.726176 6.764850 26 H 6.323900 6.548266 7.150720 6.761711 6.982464 27 H 7.452663 7.874506 8.155548 7.817394 7.803035 28 C 5.743100 6.233466 6.295523 6.357425 6.327261 29 H 6.295343 6.663851 6.794609 7.096593 7.153729 30 H 6.234009 6.871246 6.664657 6.766547 6.552254 31 C 4.281315 4.795145 4.831416 4.989205 5.022229 32 C 3.773866 3.974945 4.473525 4.652795 4.997350 33 C 3.773349 4.566143 4.126692 4.349167 4.115783 34 C 2.496497 2.582884 3.272340 3.518335 4.046483 35 H 4.633927 4.638278 5.377188 5.511562 5.957340 36 C 2.496289 3.423525 2.775807 3.112322 2.895236 37 H 4.631088 5.517423 4.858275 5.050947 4.607664 38 C 1.473792 2.138913 2.132851 2.496008 2.813107 39 H 2.708721 2.323455 3.534589 3.744502 4.507828 40 H 2.704592 3.784932 2.673560 3.036908 2.475812 6 7 8 9 10 6 H 0.000000 7 C 2.164047 0.000000 8 H 2.756773 1.122399 0.000000 9 H 2.292561 1.121618 1.806109 0.000000 10 C 3.386630 1.515841 2.167072 2.160829 0.000000 11 H 3.743953 2.156694 2.566146 3.086001 1.124746 12 H 3.529689 2.165372 3.096299 2.463261 1.121782 13 C 4.640442 2.527419 2.711583 2.830805 1.516388 14 H 4.980073 3.027795 3.389485 2.921881 2.164577 15 H 4.729955 2.586221 2.312223 2.856302 2.175576 16 C 5.859592 3.802292 3.900810 4.291626 2.510179 17 H 6.764397 4.667652 4.730693 4.973011 3.443320 18 H 5.948885 4.095737 4.433023 4.627210 2.613199 19 C 6.241422 4.239063 4.003837 4.965829 3.213525 20 H 5.440421 3.565753 3.201033 4.438445 2.825815 21 H 6.893780 4.823930 4.395521 5.438696 3.986891 22 C 7.226922 5.398362 5.262199 6.220429 4.247539 23 H 8.134241 6.219267 6.117990 6.934144 4.973125 24 H 6.921819 5.271682 5.339722 6.129537 4.019248 25 C 7.816685 6.141536 5.806773 7.072708 5.240815 26 H 7.798732 6.071828 5.546764 6.965458 5.366870 27 H 8.915023 7.224504 6.909046 8.132100 6.249254 28 C 7.452941 6.119122 5.838075 7.167538 5.372249 29 H 8.155461 6.919217 6.516137 7.982740 6.322127 30 H 7.875811 6.636355 6.522006 7.679329 5.748004 31 C 6.063710 4.912270 4.645177 6.007141 4.386471 32 C 5.631306 4.492588 3.940430 5.557983 4.343913 33 C 5.426325 4.562931 4.603751 5.655925 3.981972 34 C 4.396174 3.554113 2.972441 4.604040 3.829360 35 H 6.438489 5.188151 4.471848 6.184241 5.070743 36 C 4.135516 3.652915 3.817023 4.732206 3.426487 37 H 6.116239 5.294524 5.480083 6.338270 4.512863 38 C 3.438357 2.994959 2.853875 4.077506 3.293413 39 H 4.427100 3.686959 2.861530 4.598008 4.277657 40 H 3.952592 3.851144 4.281486 4.819877 3.619293 11 12 13 14 15 11 H 0.000000 12 H 1.804464 0.000000 13 C 2.167463 2.164887 0.000000 14 H 3.049862 2.339353 1.121425 0.000000 15 H 2.744702 3.057071 1.121894 1.802975 0.000000 16 C 2.547048 3.000616 1.519100 2.166532 2.165771 17 H 3.641925 3.804738 2.166709 2.355984 2.642776 18 H 2.463236 2.752052 2.165961 2.642959 3.080530 19 C 2.827610 3.993317 2.509655 3.442754 2.612319 20 H 2.290009 3.779944 2.549231 3.644267 2.469903 21 H 3.777977 4.830878 2.994334 3.799654 2.741970 22 C 3.576109 4.841634 3.804773 4.668340 4.096579 23 H 4.447406 5.456771 4.291328 4.970585 4.623079 24 H 3.216287 4.421037 3.907640 4.735017 4.439166 25 C 4.430045 5.972044 4.942959 5.918331 4.996418 26 H 4.675521 6.242432 4.935744 5.931853 4.735786 27 H 5.451428 6.911021 5.862080 6.765195 5.950027 28 C 4.368194 6.065228 5.498178 6.548185 5.608661 29 H 5.331525 7.078773 6.435416 7.510148 6.413740 30 H 4.695129 6.266142 5.970669 6.954790 6.264742 31 C 3.348990 5.130920 4.812320 5.904299 4.895559 32 C 3.505915 5.282958 4.699808 5.817860 4.475746 33 C 2.865393 4.484752 4.772882 5.775869 5.105562 34 C 3.167412 4.772103 4.467865 5.522429 4.189715 35 H 4.338716 6.078139 5.164441 6.271042 4.763748 36 C 2.453054 3.883101 4.557929 5.491783 4.868717 37 H 3.404291 4.808015 5.282102 6.201916 5.778493 38 C 2.593086 4.008050 4.357776 5.315247 4.368509 39 H 3.852945 5.281120 4.788204 5.781349 4.280577 40 H 2.777998 3.772310 4.934916 5.727664 5.404732 16 17 18 19 20 16 C 0.000000 17 H 1.121471 0.000000 18 H 1.121845 1.803017 0.000000 19 C 1.516294 2.164574 2.175406 0.000000 20 H 2.167099 3.051726 2.739599 1.124677 0.000000 21 H 2.164802 2.342338 3.058974 1.121788 1.804496 22 C 2.527172 3.022014 2.588931 1.515838 2.156885 23 H 2.830193 2.913470 2.862894 2.160747 3.086100 24 H 2.711616 3.382450 2.313424 2.167106 2.566049 25 C 3.870369 4.387583 4.038272 2.514535 2.680196 26 H 4.046385 4.501111 4.493385 2.543461 2.566488 27 H 4.641078 4.976204 4.732540 3.388330 3.745695 28 C 4.658819 5.416001 4.634502 3.420746 3.142931 29 H 5.649587 6.362245 5.716474 4.303149 3.959834 30 H 5.022195 5.763049 4.749389 4.000098 3.872811 31 C 4.355304 5.310832 4.365537 3.287882 2.583908 32 C 4.563040 5.495664 4.872655 3.427584 2.454688 33 C 4.457470 5.510766 4.178332 3.816788 3.148364 34 C 4.777475 5.780247 5.108994 3.980977 2.863878 35 H 4.945184 5.736880 5.413175 3.626658 2.789488 36 C 4.689623 5.807466 4.464693 4.331045 3.486306 37 H 4.772763 5.763988 4.263331 4.262217 3.831516 38 C 4.809541 5.901718 4.892243 4.378801 3.336876 39 H 5.291460 6.211791 5.786088 4.515954 3.409546 40 H 5.149857 6.256367 4.747813 5.055183 4.316416 21 22 23 24 25 21 H 0.000000 22 C 2.165439 0.000000 23 H 2.463402 1.121628 0.000000 24 H 3.096391 1.122379 1.806169 0.000000 25 C 2.812578 1.518456 2.167435 2.168531 0.000000 26 H 2.451892 2.170421 2.758228 3.044107 1.122195 27 H 3.533400 2.163877 2.293439 2.753852 1.122493 28 C 3.975048 2.549527 3.415743 2.584536 1.522939 29 H 4.664952 3.498582 4.258406 3.676096 2.159537 30 H 4.690411 2.856174 3.563854 2.517599 2.164936 31 C 3.999124 2.996450 4.079806 2.861371 2.495851 32 C 3.877163 3.658091 4.735758 3.828740 3.113642 33 C 4.757576 3.552014 4.604688 2.976975 3.516538 34 C 4.475040 4.567603 5.659040 4.616768 4.349746 35 H 3.772997 3.858424 4.824371 4.293364 3.039740 36 C 5.265948 4.491468 5.558672 3.947711 4.651101 37 H 5.265918 3.681739 4.597236 2.859790 3.741791 38 C 5.115918 4.914207 6.009014 4.656425 4.988518 39 H 4.801240 5.300777 6.342077 5.494400 5.052195 40 H 6.059124 5.185386 6.184036 4.476860 5.509277 26 27 28 29 30 26 H 0.000000 27 H 1.806414 0.000000 28 C 2.166286 2.149587 0.000000 29 H 2.443945 2.475186 1.124716 0.000000 30 H 3.090366 2.430428 1.124004 1.807404 0.000000 31 C 2.811766 3.438254 1.473703 2.132722 2.138909 32 C 2.895147 4.135707 2.496162 2.774263 3.423337 33 C 4.043335 4.395577 2.496416 3.273428 2.583257 34 C 4.114280 5.426255 3.773192 4.125576 4.566131 35 H 2.478501 3.953197 2.704458 2.670823 3.784514 36 C 4.993629 5.630636 3.773745 4.474256 3.975334 37 H 4.504325 4.426219 2.708683 3.536520 2.324052 38 C 5.019140 6.063291 4.281184 4.831249 4.795411 39 H 4.606944 6.116384 4.630943 4.856644 5.517359 40 H 5.953015 6.437612 4.633799 5.378319 4.638776 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402561 2.418902 0.000000 34 C 2.427348 1.394364 2.792505 0.000000 35 H 2.150386 1.075939 3.394738 2.143085 0.000000 36 C 2.426730 2.791475 1.394365 2.418889 3.867383 37 H 2.152211 3.396235 1.076004 3.868430 4.287739 38 C 2.813319 2.426765 2.427362 1.402587 3.399103 39 H 3.398469 2.141445 3.868434 1.076006 2.461039 40 H 3.399057 3.867387 2.143064 3.394742 4.943274 36 37 38 39 40 36 C 0.000000 37 H 2.141448 0.000000 38 C 1.403012 3.398471 0.000000 39 H 3.396225 4.944317 2.152234 0.000000 40 H 1.075943 2.461007 2.150382 4.287749 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): 0.7060328 0.4777083 0.3307354 Leave Link 202 at Tue Nov 10 15:06:38 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:38 2009, MaxMem= 104857600 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= 556.355139058 ECS= 6.590189517 EG= 0.701868712 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.647197286 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 651.0870487946 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 Tue Nov 10 15:06:39 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:06:39 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:39 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498745278595152E-01 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498745278595152E-01 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.46D-05 MaxDP=3.22D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498791108062733E-01 Delta-E= -0.000004582947 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498791108062733E-01 IErMin= 2 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D+00 0.165D+01 Coeff: -0.652D+00 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.43D-04 DE=-4.58D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498802774553724E-01 Delta-E= -0.000001166649 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498802774553724E-01 IErMin= 3 ErrMin= 6.98D-06 ErrMax= 6.98D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D+00-0.627D+00 0.141D+01 Coeff: 0.214D+00-0.627D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.33D-05 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498803048072887E-01 Delta-E= -0.000000027352 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498803048072887E-01 IErMin= 4 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-01 0.213D+00-0.565D+00 0.142D+01 Coeff: -0.713D-01 0.213D+00-0.565D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=5.68D-06 DE=-2.74D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498803057605528E-01 Delta-E= -0.000000000953 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498803057605528E-01 IErMin= 5 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.527D-01 0.143D+00-0.516D+00 0.141D+01 Coeff: 0.177D-01-0.527D-01 0.143D+00-0.516D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.43D-06 DE=-9.53D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498803058129624E-01 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498803058129624E-01 IErMin= 6 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 8.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.129D-01-0.346D-01 0.129D+00-0.455D+00 0.135D+01 Coeff: -0.434D-02 0.129D-01-0.346D-01 0.129D+00-0.455D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.25D-07 DE=-5.24D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498803058130761E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498803058130761E-01 IErMin= 7 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 2.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.359D-02 0.960D-02-0.352D-01 0.131D+00-0.505D+00 Coeff-Com: 0.140D+01 Coeff: 0.120D-02-0.359D-02 0.960D-02-0.352D-01 0.131D+00-0.505D+00 Coeff: 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=8.66D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=5.91D-09 MaxDP=8.66D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498803058131E-01 A.U. after 8 cycles Convg = 0.5909D-08 -V/T = 0.9997 KE=-1.436708494681D+02 PE=-1.099108629921D+03 EE= 5.916425502887D+02 Leave Link 502 at Tue Nov 10 15:06:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:06:40 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:06:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:06:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21443886D-02 1.30365980D-02-3.47551786D-02 Cartesian Forces: Max 0.016910489 RMS 0.005204824 Leave Link 716 at Tue Nov 10 15:06:40 2009, MaxMem= 104857600 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 Tue Nov 10 15:06:40 2009, MaxMem= 104857600 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 203.1993899084 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 Tue Nov 10 15:06:41 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:06:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:06:41 2009, MaxMem= 104857600 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= -231.084683311504 Leave Link 401 at Tue Nov 10 15:06:42 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:06:43 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774783 ITN= 1 MaxIt= 64 E= -230.7747820860 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747835421 DE=-1.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747837470 DE=-2.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747837913 DE=-4.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747838029 DE=-1.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747838063 DE=-3.41D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747838074 ( 1) 0.9384188 ( 3)-0.1533127 ( 31)-0.1483608 ( 17) 0.1385304 ( 13)-0.1158086 ( 36)-0.1115840 ( 64)-0.1112845 ( 60)-0.0420352 ( 29)-0.0415820 ( 101)-0.0390868 ( 67) 0.0336817 ( 69)-0.0335475 ( 11)-0.0332318 ( 42) 0.0331964 ( 14)-0.0329005 ( 40)-0.0328253 ( 78) 0.0318224 ( 105) 0.0262832 ( 142) 0.0258347 ( 135) 0.0142922 ( 171) 0.0141569 ( 57) 0.0135070 ( 53)-0.0133255 ( 160) 0.0123495 ( 50) 0.0110997 ( 91)-0.0108991 ( 51)-0.0108950 ( 84) 0.0107228 ( 145)-0.0103255 ( 116)-0.0101398 ( 163)-0.0097885 ( 98) 0.0092869 ( 133) 0.0089424 ( 131)-0.0075244 ( 110) 0.0074771 ( 55) 0.0072408 ( 46)-0.0071619 ( 146) 0.0071081 ( 122) 0.0069770 ( 126)-0.0062256 ( 93) 0.0061837 ( 82)-0.0057644 ( 121) 0.0057432 ( 175)-0.0048583 ( 128)-0.0042221 ( 119) 0.0038988 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012180 ( 71) 0.0012019 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.108780D-06 0.189843D+01 3 0.655715D-08 0.126614D-08 0.189538D+01 4 -0.416016D-07 -0.419059D-06 0.148723D-07 0.106008D+00 5 0.106755D-07 0.100437D-06 -0.545012D-06 0.769126D-09 0.102851D+00 6 -0.400578D-07 0.728625D-08 -0.547714D-08 -0.106182D-08 0.137295D-06 6 6 0.384751D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:07:03 2009, MaxMem= 104857600 cpu: 19.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:07:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432961 TIMES. Leave Link 702 at Tue Nov 10 15:07:08 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:07:20 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39898403D-02 2.03334342D-02-5.32632338D-02 Cartesian Forces: Max 0.012949646 RMS 0.002610314 Leave Link 716 at Tue Nov 10 15:07:20 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:20 2009, MaxMem= 104857600 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= 85.925524396 ECS= 2.332607023 EG= 0.202961534 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461092953 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 119.7455147876 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 Tue Nov 10 15:07:20 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:07:21 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:21 2009, MaxMem= 104857600 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392254275753174E-01 DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392254275753174E-01 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 3.66D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.56D-05 MaxDP=1.96D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392237354312641E-01 Delta-E= -0.000001692144 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392237354312641E-01 IErMin= 2 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 3.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D+00 0.180D+01 Coeff: -0.801D+00 0.180D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=1.80D-04 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392231963223537E-01 Delta-E= -0.000000539109 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392231963223537E-01 IErMin= 3 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D+00-0.686D+00 0.142D+01 Coeff: 0.270D+00-0.686D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=2.50D-05 DE=-5.39D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392231876529081E-01 Delta-E= -0.000000008669 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392231876529081E-01 IErMin= 4 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.290D+00-0.643D+00 0.147D+01 Coeff: -0.113D+00 0.290D+00-0.643D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=2.63D-06 DE=-8.67D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392231874791378E-01 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392231874791378E-01 IErMin= 5 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-01-0.719D-01 0.160D+00-0.462D+00 0.135D+01 Coeff: 0.281D-01-0.719D-01 0.160D+00-0.462D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=6.13D-07 DE=-1.74D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392231874723166E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392231874723166E-01 IErMin= 6 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.136D-01-0.303D-01 0.978D-01-0.427D+00 0.135D+01 Coeff: -0.534D-02 0.136D-01-0.303D-01 0.978D-01-0.427D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.10D-07 DE=-6.82D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392231874720039E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392231874720039E-01 IErMin= 7 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 6.81D-15 BMatP= 5.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.941D-03 0.212D-02-0.111D-01 0.938D-01-0.562D+00 Coeff-Com: 0.148D+01 Coeff: 0.368D-03-0.941D-03 0.212D-02-0.111D-01 0.938D-01-0.562D+00 Coeff: 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.02D-07 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392231874717623E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.87D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392231874717623E-01 IErMin= 8 ErrMin= 5.87D-09 ErrMax= 5.87D-09 EMaxC= 1.00D-01 BMatC= 1.56D-15 BMatP= 6.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.129D-02 0.285D-02-0.459D-02-0.257D-01 0.337D+00 Coeff-Com: -0.143D+01 0.212D+01 Coeff: 0.504D-03-0.129D-02 0.285D-02-0.459D-02-0.257D-01 0.337D+00 Coeff: -0.143D+01 0.212D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=7.58D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392231874718902E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.51D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.392231874717623E-01 IErMin= 9 ErrMin= 1.51D-09 ErrMax= 1.51D-09 EMaxC= 1.00D-01 BMatC= 1.46D-16 BMatP= 1.56D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.643D-03-0.143D-02 0.265D-02 0.684D-02-0.125D+00 Coeff-Com: 0.592D+00-0.114D+01 0.166D+01 Coeff: -0.251D-03 0.643D-03-0.143D-02 0.265D-02 0.684D-02-0.125D+00 Coeff: 0.592D+00-0.114D+01 0.166D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=2.35D-08 DE= 1.28D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=3.85D-09 MaxDP=2.35D-08 DE= 1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392231874719E-01 A.U. after 10 cycles Convg = 0.3846D-08 -V/T = 1.0008 KE=-4.958736934107D+01 PE=-1.690009363042D+02 EE= 9.888201404514D+01 Leave Link 502 at Tue Nov 10 15:07:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:07:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:07:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:07:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90731880D-02 2.33876763D-02-6.13026105D-02 Cartesian Forces: Max 0.027909361 RMS 0.007173644 Leave Link 716 at Tue Nov 10 15:07:22 2009, MaxMem= 104857600 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: 0.039223187472 ONIOM: gridpoint 2 method: high system: model energy: -230.774783807432 ONIOM: gridpoint 3 method: low system: real energy: -0.049880305813 ONIOM: extrapolated energy = -230.863887300717 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70610409D-02 9.98235586D-03-2.67158019D-02 ONIOM: Dipole moment (Debye): X= 0.0434 Y= 0.0254 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:07:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70610409D-02 9.98235586D-03-2.67158019D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023432 -0.000007947 0.000014208 2 1 -0.000002353 0.000001773 0.000008522 3 1 -0.000003634 0.000007996 0.000006304 4 6 0.000017390 -0.000005280 0.000000670 5 1 -0.000005544 0.000007259 0.000001791 6 1 -0.000004557 0.000001153 -0.000004595 7 6 -0.000013548 0.000005245 -0.000008750 8 1 0.000002653 0.000000021 -0.000000559 9 1 0.000006813 0.000001521 0.000003916 10 6 0.000000341 0.000008800 0.000032704 11 1 -0.000017642 -0.000006429 -0.000030119 12 1 -0.000006747 0.000002176 -0.000006727 13 6 -0.000023641 -0.000013623 0.000001069 14 1 -0.000001378 0.000003342 -0.000025712 15 1 -0.000004451 0.000005367 -0.000010345 16 6 0.000026377 -0.000019688 -0.000014776 17 1 -0.000003690 0.000002078 0.000005570 18 1 0.000003711 0.000016644 0.000004590 19 6 0.000035385 0.000013997 0.000022411 20 1 0.000007792 -0.000007148 0.000009776 21 1 0.000010381 0.000002572 0.000000131 22 6 -0.000017184 -0.000013195 -0.000014736 23 1 -0.000005036 0.000001611 0.000004100 24 1 0.000001521 0.000007817 -0.000005715 25 6 0.000012675 -0.000011103 -0.000006294 26 1 -0.000011454 -0.000000898 0.000009651 27 1 0.000010973 0.000006825 0.000006565 28 6 0.000026009 0.000010176 0.000028667 29 1 0.000007795 -0.000003711 0.000007642 30 1 0.000002171 -0.000008859 -0.000001984 31 6 -0.000040734 0.000002870 -0.000003971 32 6 -0.000002038 -0.000003680 -0.000008625 33 6 0.000000869 0.000004232 -0.000003991 34 6 -0.000009969 0.000002564 -0.000009231 35 1 -0.000000135 0.000000307 0.000000926 36 6 -0.000007038 0.000004016 -0.000004979 37 1 0.000001088 -0.000000489 0.000002383 38 6 -0.000013978 -0.000018725 -0.000007786 39 1 -0.000001481 0.000000956 0.000000677 40 1 -0.000001146 -0.000000541 -0.000003378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040734 RMS 0.000011538 Leave Link 716 at Tue Nov 10 15:07:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059454 RMS 0.000008981 Search for a local minimum. Step number 36 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89814D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -2.43D-07 DEPred=-1.45D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.59D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00080 0.00135 0.00226 0.00268 0.00418 Eigenvalues --- 0.00576 0.00728 0.01140 0.01608 0.01720 Eigenvalues --- 0.01827 0.01885 0.01925 0.02028 0.02308 Eigenvalues --- 0.02359 0.02436 0.02688 0.03313 0.03528 Eigenvalues --- 0.03631 0.03807 0.03969 0.04287 0.04423 Eigenvalues --- 0.04613 0.04737 0.04830 0.04840 0.04882 Eigenvalues --- 0.04931 0.05052 0.05071 0.05639 0.05869 Eigenvalues --- 0.06322 0.06722 0.07249 0.08053 0.08191 Eigenvalues --- 0.08239 0.08399 0.08430 0.08589 0.08772 Eigenvalues --- 0.08942 0.09371 0.09507 0.09760 0.10004 Eigenvalues --- 0.11945 0.12150 0.12184 0.12439 0.12547 Eigenvalues --- 0.12807 0.13426 0.13963 0.15599 0.15964 Eigenvalues --- 0.16004 0.16038 0.16070 0.19027 0.20502 Eigenvalues --- 0.21319 0.21926 0.22415 0.22591 0.23050 Eigenvalues --- 0.23990 0.24225 0.24556 0.27310 0.28459 Eigenvalues --- 0.29524 0.30156 0.30931 0.32301 0.34530 Eigenvalues --- 0.35702 0.36419 0.36628 0.36932 0.37022 Eigenvalues --- 0.37078 0.37184 0.37201 0.37209 0.37227 Eigenvalues --- 0.37231 0.37232 0.37233 0.37239 0.37258 Eigenvalues --- 0.37279 0.37310 0.37374 0.37398 0.37567 Eigenvalues --- 0.37768 0.37913 0.39023 0.40116 0.40511 Eigenvalues --- 0.41731 0.43938 0.46161 0.46494 0.48006 Eigenvalues --- 0.49814 0.50808 0.54736 0.562531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.71957103D-08. DIIS coeffs: 1.43296 -0.31158 -0.14967 0.02643 0.00185 Iteration 1 RMS(Cart)= 0.00111890 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12406 0.00000 0.00002 -0.00003 -0.00001 2.12405 R2 2.12539 0.00001 0.00000 0.00003 0.00003 2.12542 R3 2.87792 0.00002 -0.00003 0.00002 -0.00001 2.87792 R4 2.78506 -0.00002 0.00002 -0.00009 -0.00007 2.78499 R5 2.12061 0.00001 0.00001 0.00002 0.00003 2.12064 R6 2.12120 0.00001 0.00000 0.00002 0.00002 2.12122 R7 2.86959 0.00000 -0.00004 0.00006 0.00001 2.86961 R8 2.12103 0.00000 0.00001 0.00000 0.00001 2.12103 R9 2.11955 0.00000 0.00002 0.00001 0.00003 2.11958 R10 2.86452 0.00000 0.00000 0.00001 0.00002 2.86454 R11 2.12546 -0.00003 0.00002 -0.00005 -0.00003 2.12543 R12 2.11986 0.00001 -0.00002 0.00001 -0.00001 2.11985 R13 2.86556 0.00002 0.00001 0.00000 0.00001 2.86557 R14 2.11919 0.00002 -0.00002 0.00002 -0.00001 2.11918 R15 2.12007 0.00000 0.00001 -0.00001 -0.00001 2.12007 R16 2.87068 0.00005 0.00002 0.00008 0.00010 2.87079 R17 2.11927 -0.00001 -0.00001 -0.00002 -0.00002 2.11925 R18 2.11998 0.00002 -0.00001 0.00003 0.00002 2.12000 R19 2.86538 0.00003 0.00007 0.00005 0.00012 2.86550 R20 2.12533 0.00000 -0.00004 0.00000 -0.00004 2.12529 R21 2.11987 0.00001 0.00002 0.00000 0.00001 2.11988 R22 2.86452 -0.00001 0.00006 -0.00004 0.00001 2.86453 R23 2.11957 0.00000 -0.00003 -0.00002 -0.00005 2.11952 R24 2.12099 0.00000 -0.00001 0.00001 0.00000 2.12099 R25 2.86947 0.00002 0.00003 0.00000 0.00002 2.86949 R26 2.12064 0.00000 0.00002 -0.00002 0.00000 2.12064 R27 2.12120 0.00001 -0.00001 0.00002 0.00000 2.12121 R28 2.87794 0.00002 -0.00002 0.00002 0.00000 2.87794 R29 2.12541 0.00001 0.00000 0.00000 0.00001 2.12541 R30 2.12406 -0.00001 0.00007 -0.00002 0.00005 2.12410 R31 2.78490 0.00006 -0.00008 0.00013 0.00005 2.78495 R32 2.65133 0.00002 -0.00001 0.00002 0.00000 2.65133 R33 2.65046 0.00001 0.00001 0.00001 0.00001 2.65047 R34 2.63497 0.00001 0.00001 -0.00001 0.00000 2.63496 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63497 0.00001 -0.00002 0.00001 -0.00001 2.63496 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65050 -0.00001 0.00000 -0.00003 -0.00003 2.65048 R39 2.03336 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65131 0.00000 0.00001 0.00000 0.00001 2.65132 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86709 0.00000 -0.00001 0.00002 0.00001 1.86710 A2 1.89906 0.00000 -0.00002 0.00003 0.00001 1.89907 A3 1.92191 0.00000 0.00001 -0.00006 -0.00004 1.92186 A4 1.89140 0.00000 -0.00004 0.00002 -0.00002 1.89138 A5 1.91286 0.00000 0.00001 -0.00001 0.00000 1.91286 A6 1.96852 0.00001 0.00004 0.00000 0.00004 1.96856 A7 1.90269 0.00000 -0.00003 -0.00001 -0.00004 1.90265 A8 1.88037 0.00000 -0.00004 -0.00003 -0.00008 1.88030 A9 1.98800 0.00001 0.00010 0.00006 0.00016 1.98817 A10 1.87048 0.00000 0.00004 -0.00001 0.00003 1.87052 A11 1.91382 0.00000 -0.00002 0.00001 -0.00001 1.91381 A12 1.90468 0.00000 -0.00005 -0.00003 -0.00008 1.90460 A13 1.91098 0.00000 0.00000 -0.00001 -0.00001 1.91097 A14 1.91028 0.00001 -0.00004 0.00001 -0.00003 1.91025 A15 1.95348 -0.00001 0.00011 0.00004 0.00014 1.95363 A16 1.87086 0.00000 -0.00006 -0.00001 -0.00006 1.87080 A17 1.91200 0.00000 0.00003 0.00000 0.00002 1.91203 A18 1.90438 0.00000 -0.00004 -0.00003 -0.00007 1.90430 A19 1.89570 -0.00001 0.00008 0.00000 0.00008 1.89578 A20 1.91033 0.00000 0.00002 -0.00001 0.00001 1.91034 A21 1.97089 0.00000 -0.00008 -0.00001 -0.00010 1.97079 A22 1.86537 0.00000 -0.00004 0.00005 0.00001 1.86539 A23 1.90951 0.00001 0.00000 -0.00001 -0.00001 1.90949 A24 1.90903 0.00000 0.00004 -0.00002 0.00002 1.90905 A25 1.90898 0.00000 0.00002 -0.00002 0.00000 1.90897 A26 1.92341 0.00000 -0.00004 -0.00004 -0.00007 1.92334 A27 1.94730 0.00000 0.00003 0.00002 0.00005 1.94735 A28 1.86701 0.00000 0.00006 -0.00004 0.00002 1.86703 A29 1.90842 0.00000 -0.00002 0.00005 0.00003 1.90845 A30 1.90693 0.00000 -0.00005 0.00002 -0.00003 1.90690 A31 1.90861 0.00000 -0.00006 0.00001 -0.00005 1.90856 A32 1.90723 -0.00001 0.00002 -0.00002 0.00000 1.90723 A33 1.94678 0.00003 0.00008 0.00011 0.00018 1.94696 A34 1.86707 0.00000 0.00008 -0.00002 0.00005 1.86712 A35 1.90904 -0.00001 -0.00002 -0.00003 -0.00005 1.90899 A36 1.92334 -0.00001 -0.00009 -0.00004 -0.00014 1.92320 A37 1.90920 0.00000 -0.00002 0.00008 0.00006 1.90926 A38 1.90902 0.00000 0.00006 0.00000 0.00005 1.90908 A39 1.97069 0.00002 -0.00005 0.00003 -0.00002 1.97068 A40 1.86550 0.00000 -0.00012 0.00002 -0.00010 1.86540 A41 1.89603 -0.00002 0.00016 -0.00011 0.00005 1.89608 A42 1.91042 0.00000 -0.00004 -0.00002 -0.00006 1.91036 A43 1.90426 0.00000 -0.00004 0.00000 -0.00003 1.90422 A44 1.91207 0.00000 0.00000 0.00000 -0.00001 1.91207 A45 1.95358 0.00000 0.00004 -0.00002 0.00002 1.95360 A46 1.87096 0.00000 0.00005 -0.00001 0.00003 1.87100 A47 1.91019 0.00000 0.00001 0.00001 0.00002 1.91021 A48 1.91091 0.00000 -0.00006 0.00002 -0.00003 1.91088 A49 1.91365 0.00001 0.00003 0.00000 0.00003 1.91368 A50 1.90453 0.00000 -0.00002 0.00004 0.00002 1.90455 A51 1.98822 0.00000 0.00004 -0.00004 0.00000 1.98823 A52 1.87051 0.00000 -0.00007 0.00005 -0.00002 1.87049 A53 1.90282 -0.00001 0.00000 -0.00008 -0.00008 1.90273 A54 1.88031 0.00000 0.00001 0.00004 0.00006 1.88036 A55 1.89130 0.00000 0.00007 -0.00005 0.00002 1.89132 A56 1.89920 0.00000 -0.00002 0.00002 0.00000 1.89920 A57 1.96841 0.00001 0.00007 -0.00002 0.00005 1.96846 A58 1.86714 0.00000 -0.00007 -0.00002 -0.00008 1.86705 A59 1.91278 0.00001 -0.00005 0.00002 -0.00003 1.91276 A60 1.92200 0.00000 -0.00001 0.00004 0.00003 1.92204 A61 2.10080 0.00001 0.00001 -0.00001 0.00000 2.10081 A62 2.10172 0.00000 -0.00001 0.00002 0.00001 2.10173 A63 2.07909 -0.00001 0.00000 -0.00001 -0.00001 2.07908 A64 2.10118 0.00000 0.00000 0.00002 0.00002 2.10120 A65 2.08999 0.00000 0.00000 -0.00001 -0.00001 2.08998 A66 2.09081 0.00000 0.00000 0.00000 -0.00001 2.09080 A67 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10086 A68 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.10089 0.00000 0.00000 -0.00001 -0.00001 2.10088 A71 2.08802 0.00000 -0.00001 0.00002 0.00001 2.08803 A72 2.09358 0.00000 0.00001 -0.00001 0.00001 2.09359 A73 2.10122 0.00000 0.00001 -0.00001 0.00000 2.10122 A74 2.09077 0.00000 -0.00001 0.00002 0.00001 2.09077 A75 2.09000 0.00000 0.00000 -0.00001 -0.00001 2.08999 A76 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A77 2.10089 -0.00001 0.00000 -0.00002 -0.00002 2.10087 A78 2.07906 0.00000 -0.00001 0.00002 0.00001 2.07907 D1 2.96854 0.00000 0.00005 0.00001 0.00006 2.96860 D2 0.94428 0.00000 0.00004 0.00004 0.00009 0.94436 D3 -1.17117 0.00000 0.00006 0.00007 0.00013 -1.17104 D4 0.94426 0.00000 0.00009 -0.00004 0.00005 0.94431 D5 -1.08000 0.00000 0.00008 -0.00001 0.00007 -1.07992 D6 3.08774 0.00000 0.00011 0.00001 0.00012 3.08786 D7 -1.17675 0.00000 0.00008 -0.00004 0.00004 -1.17671 D8 3.08217 0.00000 0.00007 -0.00001 0.00006 3.08224 D9 0.96672 0.00000 0.00009 0.00001 0.00011 0.96683 D10 0.17722 0.00001 0.00041 0.00046 0.00087 0.17809 D11 -3.02474 0.00001 0.00039 0.00045 0.00084 -3.02390 D12 2.22657 0.00000 0.00041 0.00045 0.00086 2.22743 D13 -0.97540 0.00000 0.00039 0.00044 0.00083 -0.97457 D14 -1.94781 0.00000 0.00040 0.00046 0.00086 -1.94695 D15 1.13341 0.00000 0.00038 0.00046 0.00084 1.13424 D16 0.42211 0.00000 0.00064 0.00061 0.00125 0.42337 D17 2.46812 0.00000 0.00055 0.00060 0.00116 2.46928 D18 -1.70153 0.00000 0.00054 0.00060 0.00114 -1.70040 D19 2.55949 0.00000 0.00066 0.00065 0.00131 2.56080 D20 -1.67769 0.00000 0.00057 0.00064 0.00121 -1.67648 D21 0.43584 0.00000 0.00055 0.00064 0.00119 0.43703 D22 -1.67975 0.00000 0.00066 0.00063 0.00130 -1.67846 D23 0.36625 0.00000 0.00057 0.00063 0.00120 0.36745 D24 2.47978 0.00000 0.00056 0.00062 0.00118 2.48097 D25 0.88400 -0.00001 -0.00011 -0.00007 -0.00017 0.88382 D26 -1.14674 0.00000 -0.00011 -0.00012 -0.00024 -1.14698 D27 3.00532 -0.00001 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0.00000 -0.00016 0.00034 0.00018 1.42317 D46 -0.63226 0.00000 -0.00015 0.00040 0.00025 -0.63201 D47 1.40606 0.00000 -0.00008 0.00037 0.00028 1.40635 D48 -2.74616 0.00000 -0.00014 0.00036 0.00023 -2.74593 D49 1.40570 0.00000 -0.00012 0.00040 0.00028 1.40598 D50 -2.83916 0.00000 -0.00005 0.00036 0.00031 -2.83884 D51 -0.70820 0.00000 -0.00010 0.00036 0.00026 -0.70794 D52 -0.51208 0.00001 0.00095 0.00109 0.00204 -0.51004 D53 1.52570 0.00001 0.00083 0.00116 0.00199 1.52770 D54 -2.62565 0.00002 0.00079 0.00115 0.00194 -2.62371 D55 -2.62573 -0.00001 0.00099 0.00103 0.00202 -2.62371 D56 -0.58795 0.00000 0.00087 0.00110 0.00197 -0.58598 D57 1.54388 0.00001 0.00083 0.00109 0.00192 1.54581 D58 1.60957 0.00000 0.00096 0.00110 0.00207 1.61163 D59 -2.63583 0.00001 0.00084 0.00117 0.00202 -2.63382 D60 -0.50400 0.00002 0.00080 0.00116 0.00197 -0.50204 D61 -1.16041 -0.00001 0.00008 -0.00025 -0.00016 -1.16057 D62 0.88287 -0.00001 0.00012 -0.00026 -0.00014 0.88273 D63 3.00596 -0.00001 0.00007 -0.00025 -0.00018 3.00578 D64 3.00175 0.00000 0.00003 -0.00030 -0.00027 3.00148 D65 -1.23816 -0.00001 0.00006 -0.00031 -0.00025 -1.23841 D66 0.88493 -0.00001 0.00001 -0.00029 -0.00028 0.88465 D67 0.97063 0.00000 0.00010 -0.00024 -0.00015 0.97049 D68 3.01392 0.00000 0.00013 -0.00026 -0.00013 3.01379 D69 -1.14618 0.00000 0.00008 -0.00024 -0.00016 -1.14634 D70 0.44255 -0.00001 -0.00011 -0.00086 -0.00097 0.44158 D71 2.48634 0.00000 -0.00019 -0.00079 -0.00097 2.48537 D72 -1.69502 0.00000 -0.00016 -0.00073 -0.00089 -1.69591 D73 -1.67084 -0.00001 -0.00009 -0.00086 -0.00095 -1.67179 D74 0.37296 0.00000 -0.00017 -0.00078 -0.00096 0.37200 D75 2.47478 0.00000 -0.00014 -0.00073 -0.00087 2.47391 D76 2.56630 -0.00001 -0.00013 -0.00086 -0.00099 2.56532 D77 -1.67309 0.00000 -0.00021 -0.00078 -0.00099 -1.67408 D78 0.42873 0.00000 -0.00017 -0.00073 -0.00090 0.42783 D79 3.09027 0.00000 -0.00033 -0.00032 -0.00065 3.08962 D80 -1.16855 0.00000 -0.00038 -0.00036 -0.00074 -1.16929 D81 0.96950 -0.00001 -0.00036 -0.00031 -0.00066 0.96884 D82 0.94677 0.00000 -0.00039 -0.00024 -0.00063 0.94614 D83 2.97113 0.00000 -0.00044 -0.00028 -0.00072 2.97041 D84 -1.17400 -0.00001 -0.00042 -0.00022 -0.00064 -1.17465 D85 -1.07756 0.00000 -0.00032 -0.00027 -0.00059 -1.07815 D86 0.94681 0.00000 -0.00037 -0.00031 -0.00068 0.94613 D87 3.08486 -0.00001 -0.00035 -0.00026 -0.00060 3.08425 D88 1.13661 0.00000 -0.00029 -0.00023 -0.00052 1.13609 D89 -1.94416 0.00001 -0.00040 -0.00030 -0.00070 -1.94487 D90 -0.97195 0.00000 -0.00038 -0.00017 -0.00055 -0.97250 D91 2.23047 0.00000 -0.00050 -0.00024 -0.00074 2.22973 D92 -3.02136 0.00000 -0.00027 -0.00019 -0.00046 -3.02182 D93 0.18105 0.00000 -0.00038 -0.00026 -0.00064 0.18041 D94 -3.00828 0.00000 -0.00001 -0.00016 -0.00017 -3.00845 D95 0.08053 0.00000 -0.00011 -0.00009 -0.00020 0.08032 D96 0.07328 0.00000 0.00010 -0.00009 0.00001 0.07329 D97 -3.12111 0.00000 0.00000 -0.00002 -0.00002 -3.12112 D98 3.02008 0.00000 0.00005 0.00012 0.00017 3.02025 D99 -0.08125 0.00000 0.00005 0.00008 0.00013 -0.08112 D100 -0.06144 0.00000 -0.00006 0.00005 -0.00002 -0.06145 D101 3.12042 0.00000 -0.00006 0.00001 -0.00006 3.12036 D102 -0.01187 0.00000 -0.00008 0.00005 -0.00002 -0.01189 D103 3.08986 0.00000 -0.00006 0.00007 0.00001 3.08987 D104 -3.10065 0.00000 0.00003 -0.00002 0.00001 -3.10064 D105 0.00108 0.00000 0.00004 0.00000 0.00004 0.00112 D106 -0.01184 0.00000 -0.00001 0.00004 0.00004 -0.01181 D107 -3.10064 0.00000 -0.00001 -0.00001 -0.00003 -3.10067 D108 3.08961 0.00000 0.00000 0.00008 0.00008 3.08969 D109 0.00082 0.00000 -0.00001 0.00003 0.00002 0.00083 D110 3.02056 0.00000 -0.00001 0.00003 0.00001 3.02057 D111 -0.06141 0.00000 0.00001 0.00003 0.00004 -0.06137 D112 -0.08104 0.00000 -0.00002 0.00000 -0.00002 -0.08106 D113 3.12017 0.00000 0.00000 0.00001 0.00001 3.12018 D114 -3.00875 0.00000 0.00005 -0.00007 -0.00002 -3.00876 D115 0.07325 0.00000 0.00003 -0.00008 -0.00005 0.07321 D116 0.08007 0.00000 0.00006 -0.00002 0.00004 0.08012 D117 -3.12111 0.00000 0.00004 -0.00003 0.00001 -3.12110 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004897 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-9.785244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:07:22 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.403688 1.543175 1.750655 2 1 0 -0.489088 0.471706 1.421972 3 1 0 -1.375768 1.812547 2.248149 4 6 0 -0.235125 2.422686 0.518844 5 1 0 -0.331503 3.498844 0.822019 6 1 0 -1.084010 2.198054 -0.180400 7 6 0 1.079714 2.213630 -0.211520 8 1 0 1.472512 1.186049 0.011137 9 1 0 0.905203 2.269203 -1.318100 10 6 0 2.115739 3.248583 0.180047 11 1 0 2.176404 3.289212 1.302404 12 1 0 1.780426 4.261968 -0.164906 13 6 0 3.490072 2.952793 -0.388429 14 1 0 3.584708 3.428433 -1.399567 15 1 0 3.619945 1.847840 -0.532825 16 6 0 4.593098 3.472756 0.517553 17 1 0 5.528953 3.619250 -0.082767 18 1 0 4.299945 4.478852 0.918041 19 6 0 4.872916 2.515881 1.660105 20 1 0 3.933373 1.952136 1.913677 21 1 0 5.630281 1.756023 1.332334 22 6 0 5.369123 3.217104 2.909046 23 1 0 6.379461 3.659296 2.704898 24 1 0 4.680125 4.066254 3.161949 25 6 0 5.461478 2.270106 4.092437 26 1 0 5.596378 1.218552 3.724533 27 1 0 6.369709 2.527831 4.699633 28 6 0 4.254104 2.320568 5.019288 29 1 0 4.394310 1.549660 5.826158 30 1 0 4.227118 3.323940 5.525208 31 6 0 2.983305 2.073421 4.315106 32 6 0 2.728098 0.824162 3.729699 33 6 0 2.045670 3.104760 4.158963 34 6 0 1.601192 0.636827 2.930178 35 1 0 3.431471 0.020308 3.859030 36 6 0 0.911494 2.913045 3.370842 37 1 0 2.218520 4.062145 4.618659 38 6 0 0.702134 1.691329 2.713546 39 1 0 1.442401 -0.312113 2.448429 40 1 0 0.217544 3.722569 3.226758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123999 0.000000 3 H 1.124722 1.807381 0.000000 4 C 1.522928 2.164824 2.159591 0.000000 5 H 2.166152 3.090039 2.442936 1.122194 0.000000 6 H 2.149576 2.429363 2.476205 1.122501 1.806423 7 C 2.549533 2.857225 3.498604 1.518531 2.170602 8 H 2.583329 2.519646 3.675516 2.168654 3.043193 9 H 3.414318 3.561325 4.257874 2.167549 2.760719 10 C 3.423849 4.004816 4.304633 2.514647 2.542391 11 H 3.147451 3.880398 3.961427 2.679609 2.562091 12 H 3.978890 4.694142 4.667340 2.812991 2.452881 13 C 4.660909 5.026636 5.650496 3.870562 4.045713 14 H 5.420830 5.770540 6.365787 4.391236 4.503012 15 H 4.636456 4.753854 5.717711 4.037081 4.491699 16 C 5.496517 5.971004 6.432621 4.941091 4.934073 17 H 6.547347 6.956155 7.508164 5.917626 5.931112 18 H 5.606747 6.264664 6.410312 4.995402 4.734971 19 C 5.366275 5.743383 6.315578 5.234811 5.362330 20 H 4.359349 4.689521 5.321497 4.420786 4.666175 21 H 6.052197 6.253334 7.065879 5.958959 6.232232 22 C 6.121214 6.638316 6.921208 6.144246 6.077187 23 H 7.169356 7.680078 7.985153 7.075364 6.971945 24 H 5.848318 6.532155 6.525953 5.817817 5.560003 25 C 6.357086 6.765713 7.096386 6.726450 6.764914 26 H 6.324743 6.549234 7.151459 6.762604 6.983129 27 H 7.452847 7.874885 8.155600 7.817536 7.802884 28 C 5.743112 6.233526 6.295455 6.357484 6.327179 29 H 6.295280 6.663814 6.794487 7.096578 7.153603 30 H 6.233999 6.871273 6.664515 6.766650 6.552221 31 C 4.281273 4.795126 4.831344 4.989177 5.022096 32 C 3.773816 3.974936 4.473658 4.652479 4.996968 33 C 3.773308 4.566081 4.126411 4.349450 4.116000 34 C 2.496455 2.582871 3.272578 3.517937 4.046083 35 H 4.633878 4.638297 5.377416 5.511097 5.956814 36 C 2.496248 3.423428 2.775446 3.112728 2.895635 37 H 4.631051 5.517355 4.857872 5.051404 4.608080 38 C 1.473754 2.138844 2.132830 2.496008 2.813075 39 H 2.708695 2.323496 3.535020 3.743864 4.507254 40 H 2.704545 3.784798 2.672920 3.037664 2.476747 6 7 8 9 10 6 H 0.000000 7 C 2.164003 0.000000 8 H 2.756201 1.122403 0.000000 9 H 2.292682 1.121633 1.806083 0.000000 10 C 3.387023 1.515850 2.167099 2.160793 0.000000 11 H 3.744280 2.156750 2.566345 3.086002 1.124730 12 H 3.530577 2.165377 3.096301 2.463124 1.121774 13 C 4.640596 2.527348 2.711381 2.830748 1.516393 14 H 4.979671 3.026913 3.388177 2.920651 2.164577 15 H 4.730121 2.586468 2.311997 2.857277 2.175524 16 C 5.860166 3.802738 3.901735 4.291705 2.510273 17 H 6.764659 4.667770 4.731173 4.972699 3.443326 18 H 5.949419 4.095978 4.433893 4.626787 2.613227 19 C 6.242871 4.240604 4.006282 4.967223 3.213946 20 H 5.442404 3.567662 3.203495 4.440127 2.826666 21 H 6.896772 4.827065 4.399713 5.441922 3.988422 22 C 7.226760 5.398511 5.263709 6.220439 4.246520 23 H 8.134099 6.219547 6.119758 6.934289 4.972211 24 H 6.920022 5.270243 5.339660 6.127826 4.017013 25 C 7.817016 6.142238 5.808961 7.073440 5.240056 26 H 7.799712 6.073134 5.549472 6.967004 5.366494 27 H 8.915234 7.225108 6.911216 8.132701 6.248392 28 C 7.453001 6.119603 5.840031 7.168003 5.371412 29 H 8.155436 6.919607 6.517943 7.983234 6.321139 30 H 7.875891 6.636941 6.524064 7.679743 5.747552 31 C 6.063676 4.912603 4.646942 6.007483 4.385476 32 C 5.631041 4.492327 3.941467 5.558000 4.341985 33 C 5.426517 4.563804 4.605911 5.656593 3.982132 34 C 4.395842 3.553662 2.973045 4.604011 3.827434 35 H 6.438101 5.187562 4.472444 6.184031 5.068317 36 C 4.135767 3.653874 3.819014 4.732943 3.426947 37 H 6.116576 5.295708 5.482492 6.339129 4.513727 38 C 3.438314 2.995226 2.855136 4.077910 3.292710 39 H 4.426559 3.685953 2.861081 4.597664 4.275219 40 H 3.953089 3.852530 4.283584 4.820879 3.620809 11 12 13 14 15 11 H 0.000000 12 H 1.804453 0.000000 13 C 2.167446 2.164900 0.000000 14 H 3.050139 2.339787 1.121422 0.000000 15 H 2.743981 3.057321 1.121891 1.802986 0.000000 16 C 2.547565 2.999955 1.519155 2.166601 2.165796 17 H 3.642418 3.804115 2.166709 2.355941 2.642869 18 H 2.464225 2.750962 2.166014 2.643152 3.080526 19 C 2.827927 3.992866 2.509909 3.442938 2.612500 20 H 2.290932 3.780346 2.549025 3.643982 2.468702 21 H 3.778999 4.831447 2.995627 3.800606 2.743847 22 C 3.574906 4.839388 3.804476 4.668291 4.096460 23 H 4.446306 5.454366 4.291432 4.970973 4.623759 24 H 3.214081 4.417524 3.906559 4.734361 4.438095 25 C 4.428834 5.970145 4.942739 5.918285 4.996259 26 H 4.674459 6.241123 4.935644 5.931845 4.735756 27 H 5.450199 6.908870 5.861849 6.765171 5.949975 28 C 4.366960 6.063331 5.497896 6.548064 5.608171 29 H 5.330056 7.076853 6.434868 7.509749 6.412894 30 H 4.694540 6.264471 5.970938 6.955294 6.264766 31 C 3.347479 5.129052 4.811794 5.903832 4.894756 32 C 3.503228 5.280582 4.697942 5.815959 4.473524 33 C 2.865492 4.483897 4.773696 5.776734 5.105983 34 C 3.164754 4.770044 4.465951 5.520334 4.187398 35 H 4.335582 6.075335 5.161765 6.268304 4.760650 36 C 2.453556 3.882802 4.558812 5.492586 4.869187 37 H 3.405400 4.807739 5.283791 6.203798 5.779700 38 C 2.591916 4.007043 4.357310 5.314552 4.367728 39 H 3.849894 5.278826 4.785430 5.778256 4.277262 40 H 2.779940 3.773187 4.936757 5.729502 5.406052 16 17 18 19 20 16 C 0.000000 17 H 1.121459 0.000000 18 H 1.121855 1.803052 0.000000 19 C 1.516355 2.164581 2.175364 0.000000 20 H 2.167184 3.051383 2.740431 1.124655 0.000000 21 H 2.164900 2.341878 3.058633 1.121794 1.804417 22 C 2.527215 3.022948 2.588291 1.515846 2.156915 23 H 2.830260 2.914798 2.861628 2.160710 3.086061 24 H 2.711575 3.383564 2.312984 2.167108 2.566186 25 C 3.870433 4.388289 4.037884 2.514568 2.680150 26 H 4.046323 4.501492 4.492960 2.543290 2.565722 27 H 4.641015 4.976888 4.731896 3.388106 3.745492 28 C 4.659192 5.416898 4.634708 3.421284 3.143792 29 H 5.649699 6.362862 5.716527 4.303329 3.960045 30 H 5.023216 5.764666 4.750275 4.001129 3.874440 31 C 4.355569 5.311422 4.365741 3.288682 2.585382 32 C 4.561925 5.494744 4.871641 3.427153 2.454169 33 C 4.459224 5.512734 4.180127 3.818951 3.151709 34 C 4.776479 5.779273 5.108143 3.980968 2.863979 35 H 4.943101 5.734944 5.411311 3.625041 2.787160 36 C 4.691348 5.809223 4.466496 4.333270 3.489760 37 H 4.775466 5.767021 4.266210 4.264949 3.835334 38 C 4.809935 5.902071 4.892686 4.380074 3.338969 39 H 5.289651 6.209870 5.784549 4.515246 3.408479 40 H 5.152443 6.258969 4.750593 5.057962 4.320416 21 22 23 24 25 21 H 0.000000 22 C 2.165406 0.000000 23 H 2.463260 1.121603 0.000000 24 H 3.096362 1.122379 1.806171 0.000000 25 C 2.812641 1.518469 2.167442 2.168518 0.000000 26 H 2.452069 2.170454 2.758642 3.043916 1.122193 27 H 3.532866 2.163901 2.293311 2.754254 1.122494 28 C 3.975702 2.549541 3.415513 2.584303 1.522941 29 H 4.665262 3.498595 4.258362 3.675996 2.159555 30 H 4.691207 2.856552 3.563593 2.518182 2.164958 31 C 4.000519 2.996187 4.079417 2.860131 2.495918 32 C 3.877937 3.657137 4.735045 3.826736 3.113470 33 C 4.760080 3.552499 4.604732 2.976383 3.516932 34 C 4.476524 4.566791 5.658438 4.614598 4.349742 35 H 3.772488 3.857002 4.823370 4.291240 3.039243 36 C 5.268887 4.491788 5.558690 3.946657 4.651497 37 H 5.268610 3.682821 4.597630 2.860336 3.742337 38 C 5.118454 4.913959 6.008745 4.654648 4.988755 39 H 4.802208 5.299688 6.341327 5.492000 5.052089 40 H 6.062497 5.186058 6.184299 4.476264 5.509799 26 27 28 29 30 26 H 0.000000 27 H 1.806397 0.000000 28 C 2.166225 2.149632 0.000000 29 H 2.443651 2.475496 1.124721 0.000000 30 H 3.090302 2.430239 1.124028 1.807372 0.000000 31 C 2.812068 3.438325 1.473731 2.132730 2.138975 32 C 2.895272 4.135770 2.496191 2.774482 3.423420 33 C 4.044012 4.395734 2.496456 3.273222 2.583288 34 C 4.114720 5.426382 3.773236 4.125709 4.566207 35 H 2.478044 3.953167 2.704463 2.671249 3.784599 36 C 4.994451 5.630825 3.773784 4.474081 3.975361 37 H 4.505043 4.426403 2.708726 3.536198 2.324058 38 C 5.019885 6.063471 4.281224 4.831210 4.795454 39 H 4.607267 6.116500 4.630984 4.856853 5.517437 40 H 5.953968 6.437848 4.633852 5.378083 4.638799 31 32 33 34 35 31 C 0.000000 32 C 1.403026 0.000000 33 C 1.402569 2.418905 0.000000 34 C 2.427358 1.394363 2.792520 0.000000 35 H 2.150380 1.075937 3.394738 2.143079 0.000000 36 C 2.426727 2.791462 1.394362 2.418891 3.867369 37 H 2.152223 3.396242 1.076004 3.868445 4.287743 38 C 2.813314 2.426742 2.427367 1.402572 3.399078 39 H 3.398477 2.141447 3.868447 1.076004 2.461037 40 H 3.399062 3.867376 2.143068 3.394737 4.943261 36 37 38 39 40 36 C 0.000000 37 H 2.141447 0.000000 38 C 1.403018 3.398478 0.000000 39 H 3.396226 4.944330 2.152223 0.000000 40 H 1.075944 2.461017 2.150384 4.287742 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): 0.7060383 0.4776806 0.3307236 Leave Link 202 at Tue Nov 10 15:07:22 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:23 2009, MaxMem= 104857600 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= 556.348249873 ECS= 6.590082546 EG= 0.701880849 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.640213268 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 651.0800647766 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 Tue Nov 10 15:07:23 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:23 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:07:23 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:23 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498738301157573E-01 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498738301157573E-01 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.24D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.53D-05 MaxDP=2.91D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498787003722327E-01 Delta-E= -0.000004870256 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498787003722327E-01 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D+00 0.165D+01 Coeff: -0.649D+00 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.19D-04 DE=-4.87D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498799224142203E-01 Delta-E= -0.000001222042 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498799224142203E-01 IErMin= 3 ErrMin= 7.06D-06 ErrMax= 7.06D-06 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00-0.611D+00 0.140D+01 Coeff: 0.209D+00-0.611D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.12D-05 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498799492712578E-01 Delta-E= -0.000000026857 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498799492712578E-01 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-01 0.206D+00-0.552D+00 0.142D+01 Coeff: -0.687D-01 0.206D+00-0.552D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=5.85D-06 DE=-2.69D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498799502116754E-01 Delta-E= -0.000000000940 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498799502116754E-01 IErMin= 5 ErrMin= 3.37D-07 ErrMax= 3.37D-07 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.536D-01 0.147D+00-0.537D+00 0.143D+01 Coeff: 0.180D-01-0.536D-01 0.147D+00-0.537D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.58D-06 DE=-9.40D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498799502651082E-01 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498799502651082E-01 IErMin= 6 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 8.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.137D-01-0.373D-01 0.141D+00-0.480D+00 0.137D+01 Coeff: -0.462D-02 0.137D-01-0.373D-01 0.141D+00-0.480D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.41D-07 DE=-5.34D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498799502644260E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.79D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.498799502651082E-01 IErMin= 7 ErrMin= 8.79D-09 ErrMax= 8.79D-09 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.371D-02 0.101D-01-0.379D-01 0.135D+00-0.486D+00 Coeff-Com: 0.138D+01 Coeff: 0.124D-02-0.371D-02 0.101D-01-0.379D-01 0.135D+00-0.486D+00 Coeff: 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=9.07D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=5.23D-09 MaxDP=9.07D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498799502644E-01 A.U. after 8 cycles Convg = 0.5234D-08 -V/T = 0.9997 KE=-1.436705842902D+02 PE=-1.099095131295D+03 EE= 5.916357708584D+02 Leave Link 502 at Tue Nov 10 15:07:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:07:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:07:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:07:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21028398D-02 1.31185048D-02-3.46941158D-02 Cartesian Forces: Max 0.016910705 RMS 0.005205166 Leave Link 716 at Tue Nov 10 15:07:24 2009, MaxMem= 104857600 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 Tue Nov 10 15:07:24 2009, MaxMem= 104857600 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 203.1994790737 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 Tue Nov 10 15:07:25 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:07:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:07:25 2009, MaxMem= 104857600 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= -231.084685290536 Leave Link 401 at Tue Nov 10 15:07:26 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:07:27 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774785 ITN= 1 MaxIt= 64 E= -230.7747838505 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747851395 DE=-1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747853202 DE=-1.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747853592 DE=-3.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747853693 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747853722 DE=-2.96D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747853732 ( 1) 0.9384193 ( 3)-0.1533123 ( 31)-0.1483599 ( 17) 0.1385302 ( 13)-0.1158083 ( 36)-0.1115836 ( 64)-0.1112840 ( 60)-0.0420352 ( 29)-0.0415820 ( 101)-0.0390866 ( 67) 0.0336815 ( 69)-0.0335474 ( 11)-0.0332320 ( 42) 0.0331963 ( 14)-0.0329008 ( 40)-0.0328252 ( 78) 0.0318222 ( 105) 0.0262830 ( 142) 0.0258345 ( 135) 0.0142921 ( 171) 0.0141568 ( 57) 0.0135059 ( 53)-0.0133245 ( 160) 0.0123494 ( 50) 0.0110989 ( 91)-0.0108982 ( 51)-0.0108941 ( 84) 0.0107220 ( 145)-0.0103254 ( 116)-0.0101398 ( 163)-0.0097885 ( 98) 0.0092869 ( 133) 0.0089424 ( 131)-0.0075238 ( 110) 0.0074771 ( 55) 0.0072402 ( 46)-0.0071613 ( 146) 0.0071080 ( 122) 0.0069764 ( 126)-0.0062251 ( 93) 0.0061832 ( 82)-0.0057639 ( 121) 0.0057428 ( 175)-0.0048583 ( 128)-0.0042217 ( 119) 0.0038985 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012293 ( 71) 0.0012132 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.979133D-07 0.189843D+01 3 -0.179701D-08 0.124627D-08 0.189538D+01 4 0.215798D-07 -0.393145D-06 0.519943D-08 0.106007D+00 5 -0.769770D-08 0.387816D-07 -0.504173D-06 0.147435D-08 0.102850D+00 6 -0.308438D-07 0.419936D-08 -0.344623D-07 0.362727D-08 0.123331D-06 6 6 0.384748D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:07:47 2009, MaxMem= 104857600 cpu: 19.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:07:48 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432960 TIMES. Leave Link 702 at Tue Nov 10 15:07:52 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876505 KCalc= 0 KAssym= 608354 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:08:03 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39382400D-02 2.03711598D-02-5.32106544D-02 Cartesian Forces: Max 0.012946968 RMS 0.002610643 Leave Link 716 at Tue Nov 10 15:08:03 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:03 2009, MaxMem= 104857600 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= 85.925548525 ECS= 2.332614075 EG= 0.202961415 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461124015 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 119.7455458496 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 Tue Nov 10 15:08:04 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:04 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392241462071468E-01 DIIS: error= 9.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392241462071468E-01 IErMin= 1 ErrMin= 9.61D-05 ErrMax= 9.61D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.30D-05 MaxDP=1.94D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392226422196416E-01 Delta-E= -0.000001503988 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392226422196416E-01 IErMin= 2 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D+00 0.180D+01 Coeff: -0.803D+00 0.180D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=1.71D-04 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392221628657694E-01 Delta-E= -0.000000479354 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392221628657694E-01 IErMin= 3 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00-0.686D+00 0.142D+01 Coeff: 0.271D+00-0.686D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.31D-05 DE=-4.79D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392221552455965E-01 Delta-E= -0.000000007620 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392221552455965E-01 IErMin= 4 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.285D+00-0.632D+00 0.146D+01 Coeff: -0.112D+00 0.285D+00-0.632D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=2.95D-06 DE=-7.62D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392221550842180E-01 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392221550842180E-01 IErMin= 5 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-01-0.683D-01 0.153D+00-0.469D+00 0.136D+01 Coeff: 0.268D-01-0.683D-01 0.153D+00-0.469D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=7.24D-07 DE=-1.61D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392221550766720E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392221550766720E-01 IErMin= 6 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.857D-02-0.192D-01 0.749D-01-0.380D+00 0.132D+01 Coeff: -0.336D-02 0.857D-02-0.192D-01 0.749D-01-0.380D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=1.96D-07 DE=-7.55D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392221550760894E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392221550760894E-01 IErMin= 7 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 8.06D-15 BMatP= 6.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.488D-03-0.976D-03-0.497D-02 0.898D-01-0.613D+00 Coeff-Com: 0.153D+01 Coeff: -0.193D-03 0.488D-03-0.976D-03-0.497D-02 0.898D-01-0.613D+00 Coeff: 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.15D-07 DE=-5.83D-13 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392221550762031E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.12D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= 0.392221550760894E-01 IErMin= 8 ErrMin= 6.12D-09 ErrMax= 6.12D-09 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 8.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.180D-02 0.393D-02-0.662D-02-0.283D-01 0.379D+00 Coeff-Com: -0.143D+01 0.208D+01 Coeff: 0.705D-03-0.180D-02 0.393D-02-0.662D-02-0.283D-01 0.379D+00 Coeff: -0.143D+01 0.208D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=8.16D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392221550760326E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.77D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392221550760326E-01 IErMin= 9 ErrMin= 1.77D-09 ErrMax= 1.77D-09 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 1.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.110D-02-0.242D-02 0.491D-02 0.654D-02-0.164D+00 Coeff-Com: 0.726D+00-0.134D+01 0.177D+01 Coeff: -0.431D-03 0.110D-02-0.242D-02 0.491D-02 0.654D-02-0.164D+00 Coeff: 0.726D+00-0.134D+01 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=2.39D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=3.98D-09 MaxDP=2.39D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392221550760E-01 A.U. after 10 cycles Convg = 0.3975D-08 -V/T = 1.0008 KE=-4.958737402223D+01 PE=-1.690009830788D+02 EE= 9.888203340649D+01 Leave Link 502 at Tue Nov 10 15:08:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:08:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:08:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90372437D-02 2.34400112D-02-6.12245273D-02 Cartesian Forces: Max 0.027907788 RMS 0.007173976 Leave Link 716 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 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: 0.039222155076 ONIOM: gridpoint 2 method: high system: model energy: -230.774785373201 ONIOM: gridpoint 3 method: low system: real energy: -0.049879950264 ONIOM: extrapolated energy = -230.863887478542 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70038361D-02 1.00496534D-02-2.66802429D-02 ONIOM: Dipole moment (Debye): X= 0.0432 Y= 0.0255 Z= -0.0678 Tot= 0.0844 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70038361D-02 1.00496534D-02-2.66802429D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009230 -0.000017806 -0.000003134 2 1 -0.000007258 -0.000002744 0.000003688 3 1 0.000002423 0.000005770 -0.000000062 4 6 0.000024020 0.000016178 -0.000006895 5 1 0.000001069 -0.000003005 -0.000004588 6 1 -0.000002116 0.000006047 -0.000004364 7 6 -0.000017751 -0.000003383 -0.000002832 8 1 -0.000000490 0.000003902 0.000006183 9 1 0.000001819 0.000002725 0.000010515 10 6 0.000003376 -0.000001122 0.000031009 11 1 -0.000013994 -0.000009285 -0.000023710 12 1 -0.000006698 0.000005847 -0.000008058 13 6 0.000001684 -0.000007422 0.000039215 14 1 0.000001044 0.000005812 -0.000022159 15 1 -0.000000983 0.000003864 -0.000013159 16 6 -0.000007744 -0.000039282 0.000005055 17 1 -0.000002372 0.000005715 0.000001903 18 1 0.000001815 0.000014769 -0.000010832 19 6 0.000031670 0.000017744 -0.000013088 20 1 -0.000005811 -0.000001806 0.000015744 21 1 0.000009697 0.000008736 -0.000005266 22 6 -0.000032082 -0.000024086 -0.000007651 23 1 0.000007078 0.000009818 0.000003571 24 1 0.000001390 0.000010663 -0.000006103 25 6 0.000002942 -0.000015797 -0.000010915 26 1 -0.000006897 -0.000001653 0.000004334 27 1 0.000005880 0.000007201 0.000007953 28 6 0.000013219 0.000019790 0.000027638 29 1 0.000008294 -0.000004954 0.000003451 30 1 -0.000002351 -0.000019414 -0.000016057 31 6 -0.000024737 0.000007631 0.000008759 32 6 0.000005399 0.000000451 -0.000005529 33 6 0.000009068 0.000000784 -0.000004948 34 6 -0.000005085 -0.000001199 -0.000001219 35 1 -0.000000035 -0.000002079 0.000003328 36 6 -0.000007160 0.000003527 -0.000005667 37 1 0.000002000 -0.000000647 0.000001816 38 6 0.000000394 0.000000021 0.000007252 39 1 -0.000000746 -0.000000405 -0.000000917 40 1 0.000000795 -0.000000906 -0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039282 RMS 0.000011567 Leave Link 716 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028946 RMS 0.000006410 Search for a local minimum. Step number 37 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64098D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -1.78D-07 DEPred=-9.79D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.61D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00065 0.00132 0.00227 0.00251 0.00380 Eigenvalues --- 0.00529 0.00750 0.01140 0.01605 0.01724 Eigenvalues --- 0.01831 0.01885 0.01924 0.02030 0.02307 Eigenvalues --- 0.02358 0.02434 0.02682 0.03320 0.03521 Eigenvalues --- 0.03627 0.03792 0.03969 0.04319 0.04437 Eigenvalues --- 0.04601 0.04732 0.04838 0.04846 0.04924 Eigenvalues --- 0.04941 0.05049 0.05135 0.05665 0.05883 Eigenvalues --- 0.06333 0.06983 0.07319 0.08090 0.08190 Eigenvalues --- 0.08365 0.08407 0.08505 0.08573 0.08798 Eigenvalues --- 0.09017 0.09360 0.09503 0.09739 0.09832 Eigenvalues --- 0.11947 0.12168 0.12267 0.12420 0.12630 Eigenvalues --- 0.12705 0.13429 0.13956 0.15659 0.15967 Eigenvalues --- 0.16003 0.16027 0.16087 0.19015 0.20559 Eigenvalues --- 0.21220 0.21846 0.22322 0.22664 0.23058 Eigenvalues --- 0.23941 0.24242 0.24548 0.27650 0.28462 Eigenvalues --- 0.29515 0.30488 0.30966 0.33140 0.35380 Eigenvalues --- 0.35909 0.36367 0.36682 0.36987 0.37044 Eigenvalues --- 0.37097 0.37182 0.37199 0.37215 0.37228 Eigenvalues --- 0.37230 0.37231 0.37233 0.37241 0.37275 Eigenvalues --- 0.37295 0.37363 0.37413 0.37487 0.37531 Eigenvalues --- 0.37700 0.38043 0.39175 0.40090 0.41255 Eigenvalues --- 0.42679 0.43734 0.46138 0.46647 0.48640 Eigenvalues --- 0.49541 0.50564 0.51715 0.575021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.26996144D-08. DIIS coeffs: 1.51739 -0.34203 -0.31327 0.10525 0.03266 Iteration 1 RMS(Cart)= 0.00102230 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12405 0.00000 -0.00001 0.00001 0.00000 2.12404 R2 2.12542 0.00000 0.00004 -0.00001 0.00002 2.12544 R3 2.87792 0.00001 0.00000 0.00002 0.00002 2.87793 R4 2.78499 0.00000 -0.00003 0.00007 0.00005 2.78504 R5 2.12064 0.00000 0.00003 -0.00001 0.00001 2.12065 R6 2.12122 0.00000 0.00002 0.00000 0.00001 2.12123 R7 2.86961 -0.00003 -0.00003 -0.00006 -0.00010 2.86951 R8 2.12103 0.00000 0.00002 -0.00001 0.00000 2.12104 R9 2.11958 -0.00001 0.00000 -0.00002 -0.00002 2.11956 R10 2.86454 -0.00001 0.00000 -0.00001 -0.00001 2.86453 R11 2.12543 -0.00002 -0.00005 -0.00002 -0.00007 2.12536 R12 2.11985 0.00001 -0.00001 0.00002 0.00001 2.11985 R13 2.86557 0.00001 -0.00005 0.00004 -0.00002 2.86555 R14 2.11918 0.00002 0.00001 0.00003 0.00004 2.11922 R15 2.12007 0.00000 -0.00001 0.00000 -0.00001 2.12005 R16 2.87079 0.00000 0.00003 -0.00003 0.00000 2.87078 R17 2.11925 0.00000 -0.00004 0.00001 -0.00003 2.11922 R18 2.12000 0.00001 0.00002 0.00001 0.00003 2.12003 R19 2.86550 -0.00001 0.00009 -0.00004 0.00005 2.86554 R20 2.12529 0.00001 -0.00002 0.00003 0.00001 2.12530 R21 2.11988 0.00000 0.00001 -0.00001 0.00000 2.11989 R22 2.86453 -0.00001 0.00001 0.00002 0.00004 2.86457 R23 2.11952 0.00001 -0.00004 0.00003 -0.00001 2.11951 R24 2.12099 0.00001 0.00000 0.00001 0.00002 2.12100 R25 2.86949 0.00001 0.00002 0.00005 0.00007 2.86956 R26 2.12064 0.00000 -0.00001 -0.00001 -0.00002 2.12062 R27 2.12121 0.00001 0.00001 0.00000 0.00001 2.12122 R28 2.87794 0.00001 0.00003 0.00000 0.00003 2.87797 R29 2.12541 0.00001 0.00000 0.00001 0.00001 2.12542 R30 2.12410 -0.00002 0.00000 -0.00003 -0.00004 2.12407 R31 2.78495 0.00002 0.00002 -0.00004 -0.00002 2.78493 R32 2.65133 0.00001 0.00000 0.00000 0.00000 2.65133 R33 2.65047 0.00000 0.00000 -0.00001 -0.00001 2.65047 R34 2.63496 0.00001 0.00001 0.00000 0.00001 2.63497 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63496 0.00001 -0.00001 0.00001 0.00000 2.63496 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65048 0.00000 -0.00001 0.00000 -0.00001 2.65047 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65132 0.00000 0.00000 0.00001 0.00002 2.65134 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86710 0.00000 0.00001 -0.00001 0.00000 1.86710 A2 1.89907 0.00000 0.00001 0.00004 0.00005 1.89912 A3 1.92186 0.00000 -0.00004 0.00008 0.00004 1.92190 A4 1.89138 0.00000 -0.00002 -0.00006 -0.00008 1.89130 A5 1.91286 0.00000 -0.00002 -0.00003 -0.00005 1.91282 A6 1.96856 0.00000 0.00005 -0.00002 0.00004 1.96860 A7 1.90265 0.00000 -0.00001 0.00000 -0.00001 1.90264 A8 1.88030 0.00000 -0.00004 0.00004 0.00000 1.88030 A9 1.98817 0.00000 0.00010 -0.00002 0.00008 1.98825 A10 1.87052 0.00000 0.00000 0.00000 0.00000 1.87051 A11 1.91381 0.00000 -0.00001 -0.00001 -0.00003 1.91378 A12 1.90460 0.00000 -0.00005 0.00000 -0.00005 1.90455 A13 1.91097 0.00000 -0.00003 0.00001 -0.00002 1.91094 A14 1.91025 0.00001 0.00001 -0.00002 0.00000 1.91025 A15 1.95363 -0.00002 0.00006 -0.00005 0.00001 1.95363 A16 1.87080 0.00000 0.00000 0.00003 0.00003 1.87083 A17 1.91203 0.00001 0.00000 0.00002 0.00002 1.91204 A18 1.90430 0.00000 -0.00005 0.00002 -0.00003 1.90427 A19 1.89578 -0.00001 0.00002 -0.00003 -0.00002 1.89577 A20 1.91034 -0.00001 -0.00001 -0.00002 -0.00003 1.91031 A21 1.97079 0.00001 -0.00009 0.00005 -0.00004 1.97075 A22 1.86539 0.00000 0.00006 0.00002 0.00008 1.86547 A23 1.90949 0.00001 0.00005 -0.00003 0.00002 1.90952 A24 1.90905 0.00000 -0.00001 0.00000 -0.00001 1.90905 A25 1.90897 0.00000 -0.00001 -0.00002 -0.00004 1.90894 A26 1.92334 0.00000 0.00000 0.00003 0.00003 1.92337 A27 1.94735 0.00001 -0.00002 0.00001 0.00000 1.94735 A28 1.86703 0.00000 0.00000 -0.00004 -0.00005 1.86698 A29 1.90845 0.00000 0.00004 -0.00004 0.00000 1.90845 A30 1.90690 0.00000 0.00000 0.00006 0.00006 1.90696 A31 1.90856 0.00000 0.00000 -0.00002 -0.00002 1.90854 A32 1.90723 -0.00001 -0.00003 -0.00003 -0.00006 1.90716 A33 1.94696 0.00002 0.00009 0.00007 0.00016 1.94713 A34 1.86712 0.00000 0.00002 -0.00007 -0.00005 1.86707 A35 1.90899 -0.00001 -0.00001 -0.00001 -0.00002 1.90896 A36 1.92320 0.00000 -0.00006 0.00005 -0.00001 1.92319 A37 1.90926 0.00000 0.00002 0.00005 0.00007 1.90933 A38 1.90908 -0.00001 0.00002 -0.00004 -0.00002 1.90906 A39 1.97068 0.00001 0.00006 -0.00002 0.00004 1.97072 A40 1.86540 0.00001 -0.00005 0.00006 0.00002 1.86541 A41 1.89608 -0.00002 -0.00003 -0.00007 -0.00010 1.89598 A42 1.91036 0.00000 -0.00002 0.00002 -0.00001 1.91036 A43 1.90422 0.00000 0.00000 0.00003 0.00003 1.90425 A44 1.91207 0.00000 0.00004 -0.00005 -0.00001 1.91205 A45 1.95360 0.00001 -0.00005 0.00007 0.00002 1.95362 A46 1.87100 0.00000 0.00000 -0.00005 -0.00005 1.87094 A47 1.91021 0.00000 0.00004 -0.00003 0.00001 1.91022 A48 1.91088 0.00000 -0.00002 0.00003 0.00001 1.91089 A49 1.91368 0.00001 0.00005 0.00004 0.00009 1.91378 A50 1.90455 0.00000 -0.00001 0.00002 0.00001 1.90455 A51 1.98823 -0.00001 0.00004 -0.00006 -0.00002 1.98820 A52 1.87049 0.00000 0.00003 -0.00001 0.00003 1.87051 A53 1.90273 0.00000 -0.00012 0.00001 -0.00011 1.90262 A54 1.88036 0.00000 0.00000 0.00001 0.00001 1.88037 A55 1.89132 0.00000 -0.00004 0.00006 0.00001 1.89133 A56 1.89920 0.00000 0.00005 -0.00004 0.00002 1.89922 A57 1.96846 0.00000 0.00000 -0.00003 -0.00004 1.96843 A58 1.86705 0.00000 -0.00003 0.00004 0.00001 1.86707 A59 1.91276 0.00001 0.00002 0.00003 0.00005 1.91280 A60 1.92204 -0.00001 0.00001 -0.00006 -0.00005 1.92199 A61 2.10081 0.00001 -0.00001 0.00000 -0.00001 2.10080 A62 2.10173 -0.00001 0.00001 -0.00001 -0.00001 2.10172 A63 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 A64 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A65 2.08998 0.00000 -0.00002 0.00001 0.00000 2.08998 A66 2.09080 0.00000 0.00001 -0.00001 0.00000 2.09080 A67 2.10086 0.00000 -0.00001 0.00000 -0.00001 2.10085 A68 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A69 2.08803 0.00000 0.00001 0.00001 0.00002 2.08805 A70 2.10088 0.00000 -0.00001 0.00000 -0.00001 2.10087 A71 2.08803 0.00000 0.00001 0.00000 0.00000 2.08803 A72 2.09359 0.00000 0.00001 0.00000 0.00000 2.09359 A73 2.10122 0.00000 0.00000 0.00001 0.00001 2.10123 A74 2.09077 0.00000 0.00002 0.00000 0.00002 2.09079 A75 2.08999 0.00000 -0.00001 -0.00001 -0.00002 2.08997 A76 2.10169 0.00001 0.00002 0.00001 0.00003 2.10173 A77 2.10087 -0.00001 -0.00004 0.00000 -0.00004 2.10083 A78 2.07907 0.00000 0.00001 -0.00001 0.00000 2.07907 D1 2.96860 0.00000 -0.00026 0.00021 -0.00005 2.96855 D2 0.94436 0.00000 -0.00024 0.00019 -0.00004 0.94432 D3 -1.17104 0.00000 -0.00021 0.00018 -0.00004 -1.17107 D4 0.94431 0.00000 -0.00026 0.00024 -0.00003 0.94429 D5 -1.07992 0.00000 -0.00024 0.00022 -0.00002 -1.07995 D6 3.08786 0.00000 -0.00021 0.00020 -0.00001 3.08784 D7 -1.17671 0.00000 -0.00026 0.00033 0.00006 -1.17665 D8 3.08224 0.00000 -0.00024 0.00031 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0.00016 0.00023 1.42340 D46 -0.63201 0.00001 0.00011 0.00013 0.00025 -0.63177 D47 1.40635 -0.00001 0.00011 0.00002 0.00014 1.40648 D48 -2.74593 0.00000 0.00007 0.00012 0.00019 -2.74575 D49 1.40598 0.00000 0.00013 0.00010 0.00022 1.40621 D50 -2.83884 -0.00001 0.00013 -0.00002 0.00011 -2.83873 D51 -0.70794 0.00000 0.00009 0.00008 0.00016 -0.70778 D52 -0.51004 0.00000 0.00120 0.00081 0.00201 -0.50803 D53 1.52770 0.00001 0.00116 0.00089 0.00206 1.52975 D54 -2.62371 0.00001 0.00119 0.00088 0.00206 -2.62164 D55 -2.62371 -0.00001 0.00115 0.00080 0.00195 -2.62177 D56 -0.58598 0.00000 0.00112 0.00088 0.00199 -0.58398 D57 1.54581 0.00000 0.00114 0.00086 0.00200 1.54781 D58 1.61163 0.00000 0.00117 0.00085 0.00203 1.61366 D59 -2.63382 0.00000 0.00114 0.00094 0.00208 -2.63174 D60 -0.50204 0.00001 0.00116 0.00092 0.00208 -0.49995 D61 -1.16057 0.00000 0.00009 0.00003 0.00013 -1.16045 D62 0.88273 -0.00001 0.00011 -0.00004 0.00007 0.88279 D63 3.00578 0.00000 0.00008 0.00001 0.00009 3.00587 D64 3.00148 0.00000 0.00005 0.00003 0.00008 3.00156 D65 -1.23841 -0.00001 0.00007 -0.00004 0.00003 -1.23838 D66 0.88465 0.00000 0.00004 0.00001 0.00004 0.88469 D67 0.97049 0.00000 0.00014 -0.00001 0.00013 0.97061 D68 3.01379 -0.00001 0.00015 -0.00009 0.00007 3.01386 D69 -1.14634 0.00000 0.00012 -0.00004 0.00009 -1.14626 D70 0.44158 -0.00001 -0.00072 -0.00067 -0.00138 0.44019 D71 2.48537 0.00000 -0.00066 -0.00064 -0.00130 2.48407 D72 -1.69591 -0.00001 -0.00064 -0.00066 -0.00129 -1.69720 D73 -1.67179 -0.00001 -0.00071 -0.00073 -0.00144 -1.67323 D74 0.37200 0.00000 -0.00065 -0.00070 -0.00135 0.37065 D75 2.47391 -0.00001 -0.00063 -0.00072 -0.00135 2.47256 D76 2.56532 0.00000 -0.00072 -0.00066 -0.00138 2.56393 D77 -1.67408 0.00000 -0.00066 -0.00064 -0.00129 -1.67537 D78 0.42783 0.00000 -0.00063 -0.00065 -0.00129 0.42654 D79 3.08962 0.00000 -0.00053 -0.00021 -0.00074 3.08887 D80 -1.16929 0.00001 -0.00057 -0.00015 -0.00071 -1.17000 D81 0.96884 0.00000 -0.00052 -0.00027 -0.00079 0.96805 D82 0.94614 0.00000 -0.00054 -0.00022 -0.00077 0.94537 D83 2.97041 0.00000 -0.00057 -0.00016 -0.00073 2.96968 D84 -1.17465 -0.00001 -0.00053 -0.00028 -0.00081 -1.17546 D85 -1.07815 0.00000 -0.00052 -0.00022 -0.00074 -1.07889 D86 0.94613 0.00000 -0.00055 -0.00016 -0.00071 0.94541 D87 3.08425 -0.00001 -0.00051 -0.00028 -0.00079 3.08347 D88 1.13609 0.00001 0.00006 -0.00008 -0.00002 1.13607 D89 -1.94487 0.00001 -0.00001 0.00002 0.00001 -1.94485 D90 -0.97250 0.00000 0.00011 -0.00015 -0.00004 -0.97255 D91 2.22973 0.00001 0.00004 -0.00005 -0.00001 2.22971 D92 -3.02182 0.00000 0.00013 -0.00019 -0.00006 -3.02188 D93 0.18041 0.00000 0.00006 -0.00009 -0.00003 0.18038 D94 -3.00845 0.00000 -0.00007 -0.00003 -0.00010 -3.00854 D95 0.08032 0.00000 -0.00011 0.00009 -0.00001 0.08031 D96 0.07329 0.00000 0.00000 -0.00013 -0.00013 0.07316 D97 -3.12112 0.00000 -0.00004 -0.00001 -0.00004 -3.12117 D98 3.02025 0.00000 0.00008 -0.00002 0.00006 3.02031 D99 -0.08112 0.00000 0.00002 -0.00001 0.00001 -0.08111 D100 -0.06145 0.00000 0.00001 0.00008 0.00009 -0.06136 D101 3.12036 0.00000 -0.00005 0.00009 0.00004 3.12040 D102 -0.01189 0.00000 -0.00002 0.00008 0.00006 -0.01183 D103 3.08987 0.00000 -0.00001 0.00007 0.00006 3.08993 D104 -3.10064 0.00000 0.00002 -0.00004 -0.00002 -3.10066 D105 0.00112 0.00000 0.00003 -0.00005 -0.00003 0.00110 D106 -0.01181 0.00000 0.00001 0.00001 0.00002 -0.01179 D107 -3.10067 0.00000 -0.00002 0.00002 0.00000 -3.10067 D108 3.08969 0.00000 0.00006 0.00000 0.00007 3.08976 D109 0.00083 0.00000 0.00003 0.00001 0.00005 0.00088 D110 3.02057 0.00000 0.00008 -0.00005 0.00003 3.02060 D111 -0.06137 0.00000 0.00003 0.00001 0.00004 -0.06133 D112 -0.08106 0.00000 0.00007 -0.00004 0.00003 -0.08103 D113 3.12018 0.00000 0.00002 0.00002 0.00005 3.12022 D114 -3.00876 0.00000 -0.00008 0.00000 -0.00007 -3.00884 D115 0.07321 0.00000 -0.00003 -0.00005 -0.00008 0.07312 D116 0.08012 0.00000 -0.00005 -0.00001 -0.00005 0.08006 D117 -3.12110 0.00000 0.00000 -0.00006 -0.00006 -3.12116 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005081 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-6.220480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.403863 1.543709 1.750736 2 1 0 -0.489641 0.472258 1.422098 3 1 0 -1.375822 1.813412 2.248312 4 6 0 -0.235223 2.423200 0.518912 5 1 0 -0.331286 3.499381 0.822127 6 1 0 -1.084262 2.198804 -0.180234 7 6 0 1.079384 2.213887 -0.211687 8 1 0 1.471577 1.185914 0.010229 9 1 0 0.904812 2.270361 -1.318202 10 6 0 2.116050 3.247955 0.180495 11 1 0 2.176861 3.287725 1.302837 12 1 0 1.781289 4.261764 -0.163764 13 6 0 3.490116 2.951722 -0.388375 14 1 0 3.584393 3.426921 -1.399775 15 1 0 3.619782 1.846703 -0.532399 16 6 0 4.593557 3.471968 0.516935 17 1 0 5.529088 3.618344 -0.083892 18 1 0 4.300536 4.478215 0.917187 19 6 0 4.874100 2.515577 1.659747 20 1 0 3.935322 1.950283 1.912719 21 1 0 5.632970 1.756969 1.332549 22 6 0 5.368206 3.217608 2.909089 23 1 0 6.377908 3.661586 2.705703 24 1 0 4.677565 4.065579 3.161505 25 6 0 5.461344 2.270725 4.092560 26 1 0 5.596868 1.219207 3.724807 27 1 0 6.369450 2.529129 4.699668 28 6 0 4.253992 2.320407 5.019503 29 1 0 4.394416 1.549114 5.825975 30 1 0 4.226748 3.323498 5.525921 31 6 0 2.983250 2.073367 4.315203 32 6 0 2.728336 0.824382 3.729084 33 6 0 2.045393 3.104587 4.159640 34 6 0 1.601402 0.637193 2.929562 35 1 0 3.431910 0.020628 3.857938 36 6 0 0.911216 2.913026 3.371480 37 1 0 2.218052 4.061756 4.619860 38 6 0 0.702069 1.691587 2.713584 39 1 0 1.442803 -0.311525 2.447315 40 1 0 0.217073 3.722462 3.227835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123996 0.000000 3 H 1.124734 1.807385 0.000000 4 C 1.522937 2.164866 2.159544 0.000000 5 H 2.166157 3.090067 2.442857 1.122200 0.000000 6 H 2.149590 2.429404 2.476160 1.122508 1.806433 7 C 2.549562 2.857335 3.498573 1.518479 2.170543 8 H 2.583536 2.519732 3.675656 2.168595 3.043291 9 H 3.414533 3.561870 4.257948 2.167494 2.760333 10 C 3.423460 4.004460 4.304295 2.514604 2.542511 11 H 3.146799 3.879601 3.960944 2.679569 2.562553 12 H 3.978445 4.693872 4.666893 2.812950 2.452790 13 C 4.660619 5.026332 5.650241 3.870485 4.045782 14 H 5.420184 5.769814 6.365193 4.390704 4.502737 15 H 4.636187 4.753579 5.717475 4.037161 4.491884 16 C 5.496786 5.971304 6.432881 4.941360 4.934366 17 H 6.547510 6.956361 7.508312 5.917688 5.931189 18 H 5.606915 6.264856 6.410469 4.995480 4.735074 19 C 5.367467 5.744680 6.316722 5.235955 5.363350 20 H 4.361200 4.691009 5.323496 4.422646 4.668301 21 H 6.055057 6.256586 7.068591 5.961675 6.234491 22 C 6.120499 6.637956 6.920283 6.143489 6.076102 23 H 7.168667 7.680018 7.984065 7.074544 6.970470 24 H 5.845598 6.529740 6.523012 5.815170 5.557145 25 C 6.357149 6.766097 7.096283 6.726448 6.764606 26 H 6.325427 6.550266 7.152030 6.763184 6.983391 27 H 7.452853 7.875297 8.155405 7.817394 7.802343 28 C 5.743145 6.233701 6.295344 6.357590 6.327141 29 H 6.295323 6.663916 6.794497 7.096655 7.153621 30 H 6.233957 6.871336 6.664223 6.766821 6.552273 31 C 4.281304 4.795266 4.831266 4.989267 5.022075 32 C 3.773852 3.975116 4.473810 4.652323 4.996729 33 C 3.773329 4.566146 4.126139 4.349759 4.116243 34 C 2.496495 2.583043 3.272836 3.517705 4.045823 35 H 4.633922 4.638518 5.377663 5.510837 5.956468 36 C 2.496252 3.423425 2.775104 3.113102 2.896001 37 H 4.631077 5.517407 4.857492 5.051851 4.608488 38 C 1.473780 2.138895 2.132827 2.496069 2.813103 39 H 2.708743 2.323731 3.535478 3.743425 4.506842 40 H 2.704506 3.784701 2.672313 3.038244 2.477477 6 7 8 9 10 6 H 0.000000 7 C 2.163928 0.000000 8 H 2.755819 1.122404 0.000000 9 H 2.292708 1.121624 1.806094 0.000000 10 C 3.387159 1.515843 2.167107 2.160759 0.000000 11 H 3.744352 2.156702 2.566295 3.085933 1.124692 12 H 3.530929 2.165355 3.096296 2.463052 1.121778 13 C 4.640597 2.527300 2.711358 2.830658 1.516385 14 H 4.979146 3.026231 3.387361 2.919664 2.164558 15 H 4.730330 2.586755 2.312114 2.857977 2.175531 16 C 5.860428 3.803034 3.902506 4.291669 2.510262 17 H 6.764672 4.667836 4.731699 4.972375 3.443242 18 H 5.949462 4.096017 4.434504 4.626286 2.613089 19 C 6.244034 4.241834 4.008251 4.968255 3.214250 20 H 5.444120 3.569170 3.205272 4.441317 2.827420 21 H 6.899633 4.829967 4.403615 5.444771 3.989861 22 C 7.226080 5.398212 5.264494 6.220061 4.245311 23 H 8.133410 6.219433 6.120998 6.934126 4.971036 24 H 6.917422 5.268216 5.338668 6.125704 4.014510 25 C 7.817091 6.142585 5.810378 7.073778 5.239296 26 H 7.800414 6.073964 5.551326 6.967945 5.366010 27 H 8.915177 7.225342 6.912613 8.132895 6.247483 28 C 7.453121 6.120035 5.841381 7.168404 5.370953 29 H 8.155524 6.919879 6.519035 7.983534 6.320480 30 H 7.876037 6.637566 6.525572 7.680259 5.747550 31 C 6.063773 4.912961 4.648175 6.007825 4.384918 32 C 5.630959 4.492153 3.942085 5.557984 4.340632 33 C 5.426757 4.564540 4.607406 5.657174 3.982354 34 C 4.395708 3.553296 2.973290 4.603909 3.826004 35 H 6.437942 5.187159 4.472769 6.183846 5.066628 36 C 4.136027 3.654609 3.820331 4.733517 3.427272 37 H 6.116925 5.296700 5.484194 6.339896 4.514492 38 C 3.438376 2.995392 2.855867 4.078159 3.292137 39 H 4.426265 3.685115 2.860514 4.597248 4.273363 40 H 3.953472 3.853530 4.284956 4.821622 3.621817 11 12 13 14 15 11 H 0.000000 12 H 1.804479 0.000000 13 C 2.167426 2.164890 0.000000 14 H 3.050350 2.340057 1.121442 0.000000 15 H 2.743476 3.057526 1.121883 1.802965 0.000000 16 C 2.547942 2.999330 1.519153 2.166615 2.165832 17 H 3.642768 3.803468 2.166680 2.355850 2.642976 18 H 2.464952 2.749893 2.165977 2.643178 3.080516 19 C 2.828198 3.992473 2.510068 3.443047 2.612702 20 H 2.291920 3.780818 2.548749 3.643657 2.467570 21 H 3.780052 4.832018 2.996805 3.801448 2.745726 22 C 3.573465 4.837217 3.804102 4.668203 4.096366 23 H 4.444841 5.451877 4.291453 4.971292 4.624540 24 H 3.211422 4.414105 3.905428 4.733729 4.437031 25 C 4.427717 5.968529 4.942497 5.918233 4.996138 26 H 4.673453 6.239934 4.935411 5.931728 4.735655 27 H 5.449012 6.906968 5.861512 6.765041 5.949866 28 C 4.366210 6.062127 5.497928 6.548272 5.608051 29 H 5.329081 7.075584 6.434533 7.509579 6.412297 30 H 4.694439 6.263635 5.971578 6.956190 6.265187 31 C 3.346533 5.127859 4.811659 5.903766 4.894466 32 C 3.501265 5.278897 4.696738 5.814743 4.472142 33 C 2.865685 4.483373 4.774415 5.777501 5.106487 34 C 3.162706 4.768494 4.464637 5.518876 4.185922 35 H 4.333315 6.073374 5.160026 6.266549 4.758667 36 C 2.453883 3.882534 4.559466 5.493163 4.869666 37 H 3.406385 4.807684 5.285143 6.205313 5.780751 38 C 2.590922 4.006202 4.356982 5.314028 4.367324 39 H 3.847502 5.277052 4.783451 5.776027 4.275030 40 H 2.781256 3.773667 4.937999 5.730704 5.407057 16 17 18 19 20 16 C 0.000000 17 H 1.121445 0.000000 18 H 1.121871 1.803019 0.000000 19 C 1.516380 2.164574 2.175390 0.000000 20 H 2.167259 3.051061 2.741333 1.124659 0.000000 21 H 2.164908 2.341327 3.058281 1.121796 1.804432 22 C 2.527288 3.023973 2.587803 1.515865 2.156855 23 H 2.830295 2.916197 2.860271 2.160741 3.086035 24 H 2.711675 3.384925 2.312874 2.167121 2.566100 25 C 3.870547 4.389011 4.037757 2.514635 2.680137 26 H 4.046234 4.501848 4.492698 2.543116 2.564930 27 H 4.640904 4.977453 4.731438 3.387827 3.745280 28 C 4.659884 5.418039 4.635439 3.422073 3.144940 29 H 5.650038 6.363625 5.717049 4.303674 3.960464 30 H 5.024592 5.766544 4.751762 4.002387 3.876322 31 C 4.356147 5.312277 4.366354 3.289728 2.587184 32 C 4.561432 5.494472 4.871249 3.427331 2.454312 33 C 4.460651 5.514313 4.181630 3.820731 3.154823 34 C 4.775951 5.778830 5.107683 3.981370 2.864499 35 H 4.942011 5.734086 5.410417 3.624462 2.785833 36 C 4.692599 5.810492 4.467758 4.335026 3.492861 37 H 4.777537 5.769303 4.268485 4.267028 3.838742 38 C 4.810270 5.902404 4.892985 4.381253 3.340993 39 H 5.288519 6.208752 5.783557 4.515149 3.407964 40 H 5.154158 6.260662 4.752360 5.059978 4.323833 21 22 23 24 25 21 H 0.000000 22 C 2.165420 0.000000 23 H 2.463341 1.121597 0.000000 24 H 3.096378 1.122387 1.806137 0.000000 25 C 2.812661 1.518507 2.167477 2.168565 0.000000 26 H 2.452221 2.170550 2.759314 3.043724 1.122185 27 H 3.532155 2.163946 2.293126 2.754831 1.122500 28 C 3.976514 2.549566 3.415179 2.584027 1.522954 29 H 4.665629 3.498623 4.258272 3.675890 2.159580 30 H 4.692103 2.856912 3.563064 2.518805 2.164967 31 C 4.002168 2.995740 4.078803 2.858431 2.495891 32 C 3.879433 3.656342 4.734597 3.824525 3.113416 33 C 4.762271 3.552146 4.603789 2.974578 3.516895 34 C 4.478603 4.565936 5.657921 4.611985 4.349729 35 H 3.773213 3.856194 4.823186 4.289324 3.039175 36 C 5.271496 4.491252 5.557727 3.944345 4.651470 37 H 5.270684 3.682770 4.596579 2.859374 3.742296 38 C 5.121066 4.913227 6.008004 4.651993 4.988755 39 H 4.804048 5.298755 6.340949 5.489334 5.052081 40 H 6.065246 5.185620 6.183221 4.474161 5.509780 26 27 28 29 30 26 H 0.000000 27 H 1.806414 0.000000 28 C 2.166147 2.149656 0.000000 29 H 2.443284 2.475834 1.124726 0.000000 30 H 3.090191 2.429997 1.124008 1.807369 0.000000 31 C 2.812322 3.438296 1.473721 2.132760 2.138913 32 C 2.895580 4.135928 2.496177 2.774530 3.423367 33 C 4.044344 4.395481 2.496441 3.273237 2.583206 34 C 4.115204 5.426506 3.773234 4.125741 4.566153 35 H 2.478176 3.953508 2.704447 2.671303 3.784558 36 C 4.994917 5.630611 3.773769 4.474091 3.975280 37 H 4.505286 4.425993 2.708701 3.536191 2.323968 38 C 5.020436 6.063432 4.281219 4.831223 4.795387 39 H 4.607753 6.116719 4.630983 4.856887 5.517387 40 H 5.954449 6.437552 4.633848 5.378101 4.638735 31 32 33 34 35 31 C 0.000000 32 C 1.403025 0.000000 33 C 1.402566 2.418910 0.000000 34 C 2.427365 1.394365 2.792535 0.000000 35 H 2.150378 1.075938 3.394740 2.143081 0.000000 36 C 2.426719 2.791458 1.394363 2.418897 3.867365 37 H 2.152216 3.396242 1.076004 3.868461 4.287737 38 C 2.813313 2.426735 2.427379 1.402567 3.399072 39 H 3.398484 2.141451 3.868462 1.076003 2.461043 40 H 3.399061 3.867371 2.143078 3.394734 4.943257 36 37 38 39 40 36 C 0.000000 37 H 2.141460 0.000000 38 C 1.403026 3.398498 0.000000 39 H 3.396233 4.944345 2.152219 0.000000 40 H 1.075944 2.461051 2.150379 4.287736 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): 0.7060026 0.4776829 0.3307172 Leave Link 202 at Tue Nov 10 15:08:05 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:06 2009, MaxMem= 104857600 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= 556.343643723 ECS= 6.590038940 EG= 0.701888031 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.635570695 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 651.0754222036 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 Tue Nov 10 15:08:06 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:06 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:06 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:06 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498747071203525E-01 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498747071203525E-01 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.10D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.32D-05 MaxDP=3.70D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498789007516507E-01 Delta-E= -0.000004193631 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498789007516507E-01 IErMin= 2 ErrMin= 7.60D-05 ErrMax= 7.60D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D+00 0.163D+01 Coeff: -0.631D+00 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.72D-04 DE=-4.19D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498798957600002E-01 Delta-E= -0.000000995008 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498798957600002E-01 IErMin= 3 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00-0.581D+00 0.139D+01 Coeff: 0.195D+00-0.581D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.40D-05 DE=-9.95D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498799143223323E-01 Delta-E= -0.000000018562 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498799143223323E-01 IErMin= 4 ErrMin= 9.22D-07 ErrMax= 9.22D-07 EMaxC= 1.00D-01 BMatC= 9.42D-11 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-01 0.215D+00-0.580D+00 0.144D+01 Coeff: -0.713D-01 0.215D+00-0.580D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=3.94D-06 DE=-1.86D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498799148858780E-01 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498799148858780E-01 IErMin= 5 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 9.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.628D-01 0.172D+00-0.588D+00 0.146D+01 Coeff: 0.208D-01-0.628D-01 0.172D+00-0.588D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.11D-06 DE=-5.64D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498799149193019E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498799149193019E-01 IErMin= 6 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.158D-01-0.432D-01 0.158D+00-0.504D+00 0.138D+01 Coeff: -0.524D-02 0.158D-01-0.432D-01 0.158D+00-0.504D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.78D-07 DE=-3.34D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498799149199840E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.56D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498799149199840E-01 IErMin= 7 ErrMin= 5.56D-09 ErrMax= 5.56D-09 EMaxC= 1.00D-01 BMatC= 5.44D-15 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.306D-02 0.837D-02-0.310D-01 0.106D+00-0.395D+00 Coeff-Com: 0.131D+01 Coeff: 0.102D-02-0.306D-02 0.837D-02-0.310D-01 0.106D+00-0.395D+00 Coeff: 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=4.18D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=3.31D-09 MaxDP=4.18D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498799149200E-01 A.U. after 8 cycles Convg = 0.3312D-08 -V/T = 0.9997 KE=-1.436704216828D+02 PE=-1.099086080105D+03 EE= 5.916311996695D+02 Leave Link 502 at Tue Nov 10 15:08:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:08:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:08:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:08:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20774784D-02 1.32103218D-02-3.47081566D-02 Cartesian Forces: Max 0.016907646 RMS 0.005204962 Leave Link 716 at Tue Nov 10 15:08:07 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:07 2009, MaxMem= 104857600 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 203.1993089707 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 Tue Nov 10 15:08:08 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:08:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:08 2009, MaxMem= 104857600 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= -231.084686282857 Leave Link 401 at Tue Nov 10 15:08:09 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:08:10 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774787 ITN= 1 MaxIt= 64 E= -230.7747867966 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747873464 DE=-5.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747874223 DE=-7.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747874385 DE=-1.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747874427 DE=-4.20D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747874439 ( 1) 0.9384195 ( 3)-0.1533111 ( 31)-0.1483600 ( 17) 0.1385301 ( 13)-0.1158086 ( 36)-0.1115834 ( 64)-0.1112837 ( 60)-0.0420352 ( 29)-0.0415822 ( 101)-0.0390865 ( 67) 0.0336814 ( 69)-0.0335471 ( 11)-0.0332323 ( 42) 0.0331960 ( 14)-0.0329012 ( 40)-0.0328252 ( 78) 0.0318225 ( 105) 0.0262829 ( 142) 0.0258345 ( 135) 0.0142921 ( 171) 0.0141567 ( 57) 0.0135049 ( 53)-0.0133234 ( 160) 0.0123494 ( 50) 0.0110980 ( 91)-0.0108974 ( 51)-0.0108932 ( 84) 0.0107212 ( 145)-0.0103254 ( 116)-0.0101398 ( 163)-0.0097884 ( 98) 0.0092868 ( 133) 0.0089424 ( 131)-0.0075232 ( 110) 0.0074770 ( 55) 0.0072398 ( 46)-0.0071610 ( 146) 0.0071080 ( 122) 0.0069759 ( 126)-0.0062245 ( 93) 0.0061827 ( 82)-0.0057635 ( 121) 0.0057423 ( 175)-0.0048582 ( 128)-0.0042214 ( 119) 0.0038983 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012403 ( 71) 0.0012243 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.953356D-07 0.189843D+01 3 0.134321D-07 0.841175D-10 0.189538D+01 4 0.743664D-07 -0.519215D-06 0.788463D-07 0.106007D+00 5 -0.138997D-07 0.847803D-07 -0.520685D-06 0.109587D-08 0.102850D+00 6 0.244947D-08 -0.717857D-08 -0.243221D-07 -0.860292D-08 0.113506D-06 6 6 0.384746D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:08:28 2009, MaxMem= 104857600 cpu: 17.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:08:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432951 TIMES. Leave Link 702 at Tue Nov 10 15:08:32 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:08:45 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39215948D-02 2.04026967D-02-5.31785079D-02 Cartesian Forces: Max 0.012944938 RMS 0.002609803 Leave Link 716 at Tue Nov 10 15:08:45 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:45 2009, MaxMem= 104857600 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= 85.925491276 ECS= 2.332606062 EG= 0.202961455 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461058792 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 119.7454806272 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 Tue Nov 10 15:08:45 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:46 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392210967172275E-01 DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392210967172275E-01 IErMin= 1 ErrMin= 7.13D-05 ErrMax= 7.13D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.81D-05 MaxDP=1.33D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392204458212575E-01 Delta-E= -0.000000650896 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392204458212575E-01 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D+00 0.176D+01 Coeff: -0.758D+00 0.176D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.16D-04 DE=-6.51D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392202457474582E-01 Delta-E= -0.000000200074 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392202457474582E-01 IErMin= 3 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D+00-0.720D+00 0.145D+01 Coeff: 0.273D+00-0.720D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=1.66D-05 DE=-2.00D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392202416138332E-01 Delta-E= -0.000000004134 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392202416138332E-01 IErMin= 4 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.303D+00-0.666D+00 0.148D+01 Coeff: -0.113D+00 0.303D+00-0.666D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=2.04D-06 DE=-4.13D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392202415373077E-01 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392202415373077E-01 IErMin= 5 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01-0.628D-01 0.139D+00-0.391D+00 0.129D+01 Coeff: 0.235D-01-0.628D-01 0.139D+00-0.391D+00 0.129D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=3.02D-07 DE=-7.65D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392202415350624E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392202415350624E-01 IErMin= 6 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.81D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.807D-02-0.181D-01 0.631D-01-0.378D+00 0.133D+01 Coeff: -0.302D-02 0.807D-02-0.181D-01 0.631D-01-0.378D+00 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=5.88D-08 DE=-2.25D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392202415350909E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.89D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= 0.392202415350624E-01 IErMin= 7 ErrMin= 2.89D-09 ErrMax= 2.89D-09 EMaxC= 1.00D-01 BMatC= 8.79D-16 BMatP= 1.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.730D-03-0.154D-02 0.127D-04 0.529D-01-0.402D+00 Coeff-Com: 0.135D+01 Coeff: -0.274D-03 0.730D-03-0.154D-02 0.127D-04 0.529D-01-0.402D+00 Coeff: 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.50D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=3.77D-09 MaxDP=1.50D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392202415351E-01 A.U. after 8 cycles Convg = 0.3774D-08 -V/T = 1.0008 KE=-4.958736811487D+01 PE=-1.690008735913D+02 EE= 9.888198132053D+01 Leave Link 502 at Tue Nov 10 15:08:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:08:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:08:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:08:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90049731D-02 2.34742935D-02-6.11972259D-02 Cartesian Forces: Max 0.027904497 RMS 0.007173497 Leave Link 716 at Tue Nov 10 15:08:47 2009, MaxMem= 104857600 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: 0.039220241535 ONIOM: gridpoint 2 method: high system: model energy: -230.774787443947 ONIOM: gridpoint 3 method: low system: real energy: -0.049879914920 ONIOM: extrapolated energy = -230.863887600402 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69941001D-02 1.01387250D-02-2.66894386D-02 ONIOM: Dipole moment (Debye): X= 0.0432 Y= 0.0258 Z= -0.0678 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:08:47 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69941001D-02 1.01387250D-02-2.66894386D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015555 -0.000009959 0.000011490 2 1 -0.000000713 0.000000378 0.000003306 3 1 0.000005504 0.000000369 -0.000000928 4 6 -0.000001765 0.000020641 0.000008180 5 1 -0.000000188 -0.000005367 -0.000002645 6 1 -0.000003913 0.000005380 0.000000841 7 6 0.000003882 -0.000016220 -0.000007170 8 1 0.000001885 0.000003711 0.000003755 9 1 0.000000583 -0.000000194 0.000002051 10 6 0.000007049 -0.000006256 0.000011032 11 1 -0.000003815 -0.000003174 -0.000002909 12 1 -0.000003170 0.000006308 -0.000003104 13 6 0.000009292 -0.000000033 0.000030383 14 1 0.000001505 0.000003555 -0.000012788 15 1 -0.000001957 0.000000460 -0.000007892 16 6 -0.000018165 -0.000026809 0.000027275 17 1 0.000005481 0.000004637 -0.000004516 18 1 0.000002900 0.000008949 -0.000012359 19 6 0.000021008 0.000015483 -0.000007801 20 1 -0.000007993 -0.000001558 0.000014525 21 1 0.000006577 0.000009210 -0.000001468 22 6 -0.000027060 -0.000033696 -0.000000292 23 1 0.000009807 0.000007123 0.000000766 24 1 -0.000000579 0.000004238 -0.000005615 25 6 -0.000005776 0.000000537 -0.000016568 26 1 0.000000429 -0.000000524 -0.000005571 27 1 0.000001024 0.000002909 0.000003057 28 6 0.000023683 0.000018405 0.000022082 29 1 0.000006889 -0.000001439 -0.000000860 30 1 0.000001960 -0.000008564 -0.000008151 31 6 -0.000026103 -0.000002139 -0.000005416 32 6 0.000000497 0.000001385 -0.000002007 33 6 0.000004558 -0.000000221 -0.000007651 34 6 -0.000005515 -0.000002227 -0.000001439 35 1 0.000000167 -0.000002052 0.000003298 36 6 -0.000008206 0.000001028 -0.000010341 37 1 0.000000807 0.000000427 -0.000000257 38 6 -0.000016034 0.000006664 -0.000010838 39 1 -0.000001422 -0.000000849 -0.000000794 40 1 0.000001332 -0.000000517 -0.000002658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033696 RMS 0.000009890 Leave Link 716 at Tue Nov 10 15:08:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035811 RMS 0.000005966 Search for a local minimum. Step number 38 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59658D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 DE= -1.22D-07 DEPred=-6.22D-08 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.04D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00061 0.00127 0.00227 0.00247 0.00346 Eigenvalues --- 0.00526 0.00784 0.01156 0.01608 0.01712 Eigenvalues --- 0.01844 0.01883 0.01929 0.02034 0.02311 Eigenvalues --- 0.02359 0.02430 0.02675 0.03317 0.03535 Eigenvalues --- 0.03632 0.03792 0.03963 0.04312 0.04452 Eigenvalues --- 0.04576 0.04696 0.04838 0.04841 0.04893 Eigenvalues --- 0.04940 0.04982 0.05099 0.05579 0.05892 Eigenvalues --- 0.06326 0.06558 0.07245 0.08118 0.08203 Eigenvalues --- 0.08346 0.08403 0.08445 0.08566 0.08786 Eigenvalues --- 0.08931 0.09354 0.09502 0.09709 0.09939 Eigenvalues --- 0.11933 0.12181 0.12269 0.12427 0.12597 Eigenvalues --- 0.12917 0.13413 0.13985 0.15658 0.15962 Eigenvalues --- 0.15999 0.16015 0.16067 0.19112 0.20484 Eigenvalues --- 0.21230 0.21846 0.22348 0.22647 0.23071 Eigenvalues --- 0.23831 0.24190 0.24643 0.27694 0.28463 Eigenvalues --- 0.29277 0.30528 0.31170 0.33210 0.35350 Eigenvalues --- 0.36185 0.36586 0.36755 0.36979 0.37019 Eigenvalues --- 0.37134 0.37178 0.37198 0.37214 0.37227 Eigenvalues --- 0.37230 0.37231 0.37234 0.37241 0.37280 Eigenvalues --- 0.37291 0.37375 0.37402 0.37514 0.37639 Eigenvalues --- 0.37778 0.38010 0.39117 0.39982 0.41043 Eigenvalues --- 0.42809 0.44067 0.46040 0.46743 0.48541 Eigenvalues --- 0.50086 0.50866 0.52067 0.604961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.62368823D-08. DIIS coeffs: 1.34091 -0.14076 -0.54752 0.25474 0.09263 Iteration 1 RMS(Cart)= 0.00050712 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12404 0.00000 -0.00001 0.00000 -0.00001 2.12403 R2 2.12544 -0.00001 0.00002 -0.00001 0.00000 2.12544 R3 2.87793 0.00000 0.00002 -0.00002 0.00000 2.87793 R4 2.78504 -0.00003 -0.00001 -0.00002 -0.00004 2.78500 R5 2.12065 -0.00001 0.00001 -0.00001 0.00000 2.12065 R6 2.12123 0.00000 0.00001 0.00000 0.00001 2.12124 R7 2.86951 0.00001 -0.00001 0.00004 0.00003 2.86954 R8 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 R9 2.11956 0.00000 -0.00002 0.00001 -0.00001 2.11955 R10 2.86453 0.00000 0.00001 0.00000 0.00002 2.86454 R11 2.12536 0.00000 -0.00006 0.00003 -0.00003 2.12533 R12 2.11985 0.00001 0.00002 0.00000 0.00002 2.11987 R13 2.86555 0.00000 0.00000 -0.00003 -0.00003 2.86552 R14 2.11922 0.00001 0.00004 0.00001 0.00004 2.11926 R15 2.12005 0.00000 -0.00001 0.00000 -0.00001 2.12005 R16 2.87078 -0.00001 0.00000 -0.00002 -0.00002 2.87076 R17 2.11922 0.00001 -0.00002 0.00003 0.00001 2.11923 R18 2.12003 0.00000 0.00003 0.00000 0.00003 2.12006 R19 2.86554 -0.00002 -0.00002 0.00001 -0.00001 2.86553 R20 2.12530 0.00001 0.00002 0.00001 0.00004 2.12533 R21 2.11989 0.00000 -0.00001 0.00000 0.00000 2.11988 R22 2.86457 -0.00004 -0.00004 0.00000 -0.00004 2.86453 R23 2.11951 0.00001 0.00000 0.00002 0.00002 2.11953 R24 2.12100 0.00000 0.00002 0.00000 0.00002 2.12102 R25 2.86956 -0.00002 0.00001 -0.00003 -0.00002 2.86954 R26 2.12062 0.00000 -0.00002 0.00001 0.00000 2.12062 R27 2.12122 0.00000 0.00002 -0.00001 0.00001 2.12123 R28 2.87797 -0.00001 0.00003 -0.00001 0.00002 2.87799 R29 2.12542 0.00000 0.00001 -0.00001 0.00000 2.12543 R30 2.12407 -0.00001 -0.00006 0.00002 -0.00004 2.12403 R31 2.78493 0.00003 0.00007 0.00000 0.00006 2.78499 R32 2.65133 0.00000 0.00001 -0.00001 0.00000 2.65134 R33 2.65047 0.00000 -0.00001 0.00001 0.00000 2.65047 R34 2.63497 0.00001 0.00000 0.00001 0.00001 2.63498 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63496 0.00000 0.00001 -0.00001 0.00001 2.63497 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65047 0.00000 -0.00001 0.00001 0.00000 2.65047 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65134 -0.00001 0.00000 0.00000 0.00000 2.65133 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86710 0.00000 0.00001 0.00000 0.00001 1.86710 A2 1.89912 0.00001 0.00004 0.00000 0.00005 1.89916 A3 1.92190 0.00000 0.00000 0.00002 0.00002 1.92192 A4 1.89130 0.00000 -0.00002 0.00000 -0.00001 1.89128 A5 1.91282 0.00000 -0.00003 0.00002 -0.00001 1.91281 A6 1.96860 -0.00001 0.00000 -0.00004 -0.00004 1.96856 A7 1.90264 0.00000 0.00001 -0.00001 0.00000 1.90264 A8 1.88030 0.00000 0.00002 0.00000 0.00002 1.88031 A9 1.98825 -0.00001 -0.00001 -0.00003 -0.00004 1.98821 A10 1.87051 0.00000 -0.00004 0.00000 -0.00004 1.87048 A11 1.91378 0.00000 0.00001 0.00001 0.00002 1.91380 A12 1.90455 0.00000 0.00001 0.00003 0.00004 1.90460 A13 1.91094 0.00001 -0.00002 0.00002 0.00000 1.91095 A14 1.91025 0.00000 0.00004 0.00000 0.00004 1.91029 A15 1.95363 -0.00001 -0.00005 -0.00001 -0.00006 1.95358 A16 1.87083 0.00000 0.00004 -0.00001 0.00004 1.87087 A17 1.91204 0.00000 -0.00001 -0.00002 -0.00003 1.91201 A18 1.90427 0.00000 0.00001 0.00001 0.00001 1.90429 A19 1.89577 0.00000 -0.00007 0.00003 -0.00003 1.89573 A20 1.91031 0.00000 -0.00003 0.00001 -0.00002 1.91030 A21 1.97075 0.00000 0.00003 -0.00001 0.00002 1.97077 A22 1.86547 0.00000 0.00006 -0.00001 0.00005 1.86552 A23 1.90952 0.00000 0.00003 -0.00003 0.00000 1.90951 A24 1.90905 0.00000 -0.00003 0.00000 -0.00002 1.90902 A25 1.90894 0.00000 -0.00003 0.00000 -0.00002 1.90892 A26 1.92337 0.00000 0.00004 -0.00002 0.00003 1.92339 A27 1.94735 0.00001 -0.00001 -0.00001 -0.00002 1.94733 A28 1.86698 0.00000 -0.00007 0.00001 -0.00006 1.86692 A29 1.90845 0.00000 0.00002 -0.00002 0.00000 1.90845 A30 1.90696 0.00000 0.00005 0.00003 0.00008 1.90704 A31 1.90854 0.00000 0.00004 -0.00006 -0.00002 1.90852 A32 1.90716 -0.00001 -0.00004 -0.00001 -0.00004 1.90712 A33 1.94713 0.00001 0.00003 0.00007 0.00010 1.94722 A34 1.86707 0.00000 -0.00007 -0.00004 -0.00011 1.86697 A35 1.90896 0.00000 0.00000 -0.00001 -0.00002 1.90894 A36 1.92319 0.00001 0.00003 0.00005 0.00009 1.92328 A37 1.90933 0.00001 0.00005 0.00005 0.00010 1.90943 A38 1.90906 0.00000 -0.00005 0.00002 -0.00003 1.90902 A39 1.97072 0.00000 0.00006 -0.00003 0.00003 1.97075 A40 1.86541 0.00000 0.00008 0.00001 0.00008 1.86549 A41 1.89598 -0.00001 -0.00015 -0.00002 -0.00017 1.89581 A42 1.91036 0.00000 0.00001 -0.00002 -0.00001 1.91035 A43 1.90425 0.00000 0.00004 0.00002 0.00006 1.90431 A44 1.91205 0.00000 0.00000 -0.00003 -0.00003 1.91203 A45 1.95362 0.00000 -0.00004 -0.00001 -0.00006 1.95356 A46 1.87094 0.00000 -0.00006 0.00000 -0.00005 1.87089 A47 1.91022 0.00000 0.00001 0.00002 0.00003 1.91025 A48 1.91089 0.00000 0.00004 0.00001 0.00004 1.91093 A49 1.91378 0.00000 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0.00001 0.00020 -0.00009 0.00012 1.42352 D46 -0.63177 0.00000 0.00022 -0.00012 0.00010 -0.63167 D47 1.40648 -0.00001 0.00014 -0.00021 -0.00007 1.40641 D48 -2.74575 0.00000 0.00018 -0.00010 0.00007 -2.74567 D49 1.40621 0.00000 0.00017 -0.00010 0.00007 1.40628 D50 -2.83873 -0.00001 0.00009 -0.00019 -0.00010 -2.83883 D51 -0.70778 0.00000 0.00013 -0.00008 0.00005 -0.70773 D52 -0.50803 0.00000 0.00035 0.00049 0.00085 -0.50718 D53 1.52975 0.00000 0.00044 0.00054 0.00099 1.53074 D54 -2.62164 0.00000 0.00047 0.00050 0.00097 -2.62067 D55 -2.62177 -0.00001 0.00028 0.00054 0.00083 -2.62094 D56 -0.58398 0.00000 0.00037 0.00059 0.00096 -0.58302 D57 1.54781 0.00000 0.00040 0.00055 0.00095 1.54876 D58 1.61366 0.00000 0.00035 0.00057 0.00092 1.61458 D59 -2.63174 0.00000 0.00044 0.00061 0.00105 -2.63069 D60 -0.49995 0.00000 0.00046 0.00058 0.00104 -0.49891 D61 -1.16045 0.00000 0.00003 0.00018 0.00022 -1.16023 D62 0.88279 0.00000 -0.00001 0.00018 0.00017 0.88297 D63 3.00587 0.00000 0.00001 0.00016 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0.96761 D82 0.94537 0.00000 -0.00017 -0.00021 -0.00038 0.94499 D83 2.96968 0.00000 -0.00014 -0.00021 -0.00035 2.96932 D84 -1.17546 0.00000 -0.00017 -0.00023 -0.00040 -1.17586 D85 -1.07889 0.00000 -0.00020 -0.00021 -0.00042 -1.07931 D86 0.94541 0.00000 -0.00017 -0.00021 -0.00039 0.94503 D87 3.08347 0.00000 -0.00020 -0.00023 -0.00043 3.08303 D88 1.13607 0.00001 0.00029 0.00028 0.00057 1.13664 D89 -1.94485 0.00001 0.00036 0.00024 0.00059 -1.94426 D90 -0.97255 0.00001 0.00037 0.00023 0.00060 -0.97195 D91 2.22971 0.00001 0.00043 0.00019 0.00062 2.23034 D92 -3.02188 0.00000 0.00028 0.00025 0.00053 -3.02135 D93 0.18038 0.00000 0.00035 0.00021 0.00056 0.18094 D94 -3.00854 0.00000 -0.00007 -0.00002 -0.00010 -3.00864 D95 0.08031 0.00000 0.00003 -0.00003 0.00000 0.08032 D96 0.07316 0.00000 -0.00014 0.00002 -0.00012 0.07304 D97 -3.12117 0.00000 -0.00003 0.00001 -0.00002 -3.12119 D98 3.02031 0.00000 0.00003 0.00007 0.00010 3.02041 D99 -0.08111 0.00000 -0.00001 0.00005 0.00003 -0.08108 D100 -0.06136 0.00000 0.00010 0.00003 0.00012 -0.06124 D101 3.12040 0.00000 0.00006 0.00000 0.00006 3.12046 D102 -0.01183 0.00000 0.00008 -0.00005 0.00003 -0.01180 D103 3.08993 0.00000 0.00008 -0.00002 0.00006 3.08999 D104 -3.10066 0.00000 -0.00003 -0.00004 -0.00007 -3.10074 D105 0.00110 0.00000 -0.00003 -0.00001 -0.00004 0.00106 D106 -0.01179 0.00000 0.00001 -0.00004 -0.00003 -0.01182 D107 -3.10067 0.00000 0.00000 -0.00002 -0.00001 -3.10068 D108 3.08976 0.00000 0.00005 -0.00001 0.00004 3.08979 D109 0.00088 0.00000 0.00004 0.00001 0.00005 0.00093 D110 3.02060 0.00000 0.00004 0.00000 0.00005 3.02065 D111 -0.06133 0.00000 0.00003 0.00004 0.00007 -0.06126 D112 -0.08103 0.00000 0.00004 -0.00003 0.00001 -0.08102 D113 3.12022 0.00000 0.00003 0.00001 0.00004 3.12026 D114 -3.00884 0.00000 -0.00009 0.00004 -0.00005 -3.00888 D115 0.07312 0.00000 -0.00007 0.00001 -0.00007 0.07306 D116 0.08006 0.00000 -0.00008 0.00002 -0.00006 0.08000 D117 -3.12116 0.00000 -0.00006 -0.00002 -0.00008 -3.12124 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-2.881082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:08:47 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.404037 1.544010 1.750849 2 1 0 -0.490125 0.472550 1.422343 3 1 0 -1.375893 1.814042 2.248453 4 6 0 -0.235213 2.423365 0.518953 5 1 0 -0.331109 3.499586 0.822075 6 1 0 -1.084286 2.199089 -0.180197 7 6 0 1.079415 2.213733 -0.211554 8 1 0 1.471444 1.185737 0.010546 9 1 0 0.904960 2.270119 -1.318085 10 6 0 2.116200 3.247687 0.180644 11 1 0 2.177105 3.287289 1.302970 12 1 0 1.781474 4.261558 -0.163500 13 6 0 3.490185 2.951452 -0.388375 14 1 0 3.584291 3.426585 -1.399848 15 1 0 3.619865 1.846438 -0.532401 16 6 0 4.593694 3.471860 0.516738 17 1 0 5.529099 3.618353 -0.084269 18 1 0 4.300630 4.478159 0.916866 19 6 0 4.874641 2.515632 1.659580 20 1 0 3.936282 1.949487 1.912292 21 1 0 5.634347 1.757770 1.332601 22 6 0 5.367590 3.217962 2.909184 23 1 0 6.376886 3.663097 2.706255 24 1 0 4.675955 4.065167 3.161489 25 6 0 5.461296 2.270924 4.092471 26 1 0 5.597133 1.219514 3.724535 27 1 0 6.369381 2.529577 4.699512 28 6 0 4.254016 2.320026 5.019558 29 1 0 4.394634 1.548358 5.825639 30 1 0 4.226677 3.322863 5.526425 31 6 0 2.983244 2.073183 4.315175 32 6 0 2.728156 0.824242 3.729033 33 6 0 2.045578 3.104567 4.159547 34 6 0 1.601167 0.637206 2.929543 35 1 0 3.431596 0.020373 3.857922 36 6 0 0.911345 2.913165 3.371423 37 1 0 2.218407 4.061718 4.619740 38 6 0 0.701973 1.691727 2.713601 39 1 0 1.442400 -0.311497 2.447318 40 1 0 0.217342 3.722712 3.227734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123990 0.000000 3 H 1.124736 1.807386 0.000000 4 C 1.522937 2.164896 2.159536 0.000000 5 H 2.166153 3.090074 2.442782 1.122199 0.000000 6 H 2.149606 2.429424 2.476214 1.122513 1.806410 7 C 2.549546 2.857411 3.498560 1.518497 2.170573 8 H 2.583495 2.519834 3.675639 2.168612 3.043300 9 H 3.414538 3.561947 4.257992 2.167531 2.760389 10 C 3.423399 4.004515 4.304171 2.514579 2.542481 11 H 3.146731 3.879578 3.960832 2.679613 2.562708 12 H 3.978223 4.693788 4.666564 2.812778 2.452543 13 C 4.660702 5.026582 5.650246 3.870493 4.045730 14 H 5.420124 5.769918 6.365047 4.390543 4.502514 15 H 4.636430 4.754011 5.717674 4.037304 4.491960 16 C 5.496996 5.971700 6.432975 4.941427 4.934338 17 H 6.547722 6.956796 7.508398 5.917700 5.931071 18 H 5.607018 6.265121 6.410425 4.995436 4.734933 19 C 5.368130 5.745535 6.317291 5.236425 5.363713 20 H 4.362207 4.691959 5.324524 4.423497 4.669262 21 H 6.056626 6.258515 7.070037 5.962951 6.235482 22 C 6.120093 6.637832 6.919690 6.142963 6.075402 23 H 7.168281 7.680095 7.983368 7.073972 6.969510 24 H 5.844010 6.528392 6.521200 5.813611 5.555486 25 C 6.357179 6.766324 7.096216 6.726327 6.764396 26 H 6.325724 6.550783 7.152299 6.763230 6.983342 27 H 7.452862 7.875533 8.155302 7.817226 7.802051 28 C 5.743180 6.233779 6.295309 6.357618 6.327211 29 H 6.295329 6.663876 6.794544 7.096621 7.153711 30 H 6.234004 6.871390 6.664115 6.767003 6.552523 31 C 4.281292 4.795289 4.831207 4.989228 5.022082 32 C 3.773846 3.975153 4.473817 4.652243 4.996696 33 C 3.773298 4.566135 4.126039 4.349709 4.116236 34 C 2.496489 2.583073 3.272875 3.517613 4.045780 35 H 4.633930 4.638578 5.377694 5.510769 5.956445 36 C 2.496212 3.423395 2.774994 3.113051 2.895990 37 H 4.631048 5.517393 4.857370 5.051823 4.608502 38 C 1.473760 2.138887 2.132803 2.496015 2.813091 39 H 2.708746 2.323781 3.535568 3.743321 4.506784 40 H 2.704448 3.784640 2.672154 3.038190 2.477454 6 7 8 9 10 6 H 0.000000 7 C 2.163977 0.000000 8 H 2.755906 1.122404 0.000000 9 H 2.292801 1.121617 1.806114 0.000000 10 C 3.387163 1.515851 2.167091 2.160771 0.000000 11 H 3.744414 2.156671 2.566094 3.085923 1.124675 12 H 3.530812 2.165359 3.096302 2.463163 1.121789 13 C 4.640600 2.527312 2.711494 2.830541 1.516368 14 H 4.978946 3.026129 3.387438 2.919403 2.164544 15 H 4.730481 2.586839 2.312365 2.857887 2.175532 16 C 5.860471 3.803085 3.902696 4.291564 2.510217 17 H 6.764641 4.667853 4.731931 4.972192 3.443174 18 H 5.949371 4.095996 4.434608 4.626123 2.613009 19 C 6.244500 4.242173 4.008701 4.968413 3.214367 20 H 5.444898 3.569628 3.205524 4.441515 2.827831 21 H 6.900968 4.831121 4.405090 5.445709 3.990516 22 C 7.225585 5.397771 5.264219 6.219588 4.244685 23 H 8.132897 6.219121 6.121072 6.933807 4.970384 24 H 6.915886 5.266909 5.337457 6.124474 4.013234 25 C 7.817000 6.142376 5.810220 7.073493 5.238904 26 H 7.800504 6.073801 5.551231 6.967659 5.365589 27 H 8.915040 7.225100 6.912460 8.132570 6.247031 28 C 7.453157 6.119962 5.841192 7.168291 5.370838 29 H 8.155494 6.919617 6.518577 7.983204 6.320201 30 H 7.876213 6.637758 6.525607 7.680455 5.747794 31 C 6.063746 4.912799 4.647896 6.007634 4.384697 32 C 5.630897 4.491911 3.941720 5.557698 4.340350 33 C 5.426722 4.564382 4.607141 5.657011 3.982103 34 C 4.395636 3.553049 2.972921 4.603635 3.825744 35 H 6.437888 5.186928 4.472424 6.183550 5.066379 36 C 4.135995 3.654474 3.820107 4.733396 3.427047 37 H 6.116908 5.296580 5.483967 6.339775 4.514274 38 C 3.438343 2.995244 2.855630 4.078019 3.291948 39 H 4.426174 3.684854 2.860142 4.596938 4.273127 40 H 3.953436 3.853425 4.284777 4.821547 3.621611 11 12 13 14 15 11 H 0.000000 12 H 1.804510 0.000000 13 C 2.167398 2.164865 0.000000 14 H 3.050377 2.340061 1.121466 0.000000 15 H 2.743391 3.057544 1.121880 1.802940 0.000000 16 C 2.547966 2.999155 1.519140 2.166621 2.165878 17 H 3.642787 3.803246 2.166658 2.355801 2.643043 18 H 2.465076 2.749591 2.165943 2.643125 3.080546 19 C 2.828308 3.992438 2.510135 3.443100 2.612864 20 H 2.292529 3.781241 2.548726 3.643623 2.467238 21 H 3.780586 4.832381 2.997343 3.801835 2.746676 22 C 3.572663 4.836394 3.803889 4.668130 4.096355 23 H 4.443939 5.450822 4.291412 4.971379 4.624965 24 H 3.209896 4.412725 3.904862 4.733425 4.436541 25 C 4.427213 5.967998 4.942305 5.918130 4.996047 26 H 4.672929 6.239399 4.935065 5.931441 4.735411 27 H 5.448468 6.906340 5.861258 6.764876 5.949742 28 C 4.366026 6.061939 5.497988 6.548418 5.608090 29 H 5.328775 7.075298 6.434335 7.509464 6.412003 30 H 4.694633 6.263818 5.972037 6.956772 6.265574 31 C 3.346235 5.127550 4.811624 5.903765 4.894455 32 C 3.500863 5.278557 4.696675 5.814686 4.472119 33 C 2.865436 4.482981 4.774299 5.777388 5.106432 34 C 3.162339 4.768160 4.464606 5.518790 4.185981 35 H 4.332928 6.073087 5.160009 6.266557 4.758665 36 C 2.453694 3.882135 4.559382 5.493020 4.869685 37 H 3.406232 4.807311 5.285010 6.205198 5.780667 38 C 2.590698 4.005879 4.356982 5.313940 4.367443 39 H 3.847153 5.276758 4.783452 5.775954 4.275133 40 H 2.781184 3.773239 4.937873 5.730493 5.407049 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121885 1.802963 0.000000 19 C 1.516375 2.164560 2.175460 0.000000 20 H 2.167345 3.050973 2.741861 1.124677 0.000000 21 H 2.164878 2.341018 3.058129 1.121795 1.804501 22 C 2.527287 3.024428 2.587631 1.515842 2.156725 23 H 2.830253 2.916808 2.859559 2.160774 3.085998 24 H 2.711732 3.385623 2.312955 2.167087 2.565874 25 C 3.870510 4.389228 4.037759 2.514558 2.679956 26 H 4.045975 4.501783 4.492515 2.542824 2.564276 27 H 4.640750 4.977557 4.731291 3.387570 3.745006 28 C 4.660203 5.418537 4.635924 3.422409 3.145370 29 H 5.650125 6.363875 5.717396 4.303727 3.960463 30 H 5.025323 5.767453 4.752706 4.002995 3.877170 31 C 4.356372 5.312630 4.366683 3.290186 2.587939 32 C 4.561683 5.494871 4.871556 3.427948 2.454851 33 C 4.460702 5.514424 4.181746 3.821031 3.155809 34 C 4.776203 5.779183 5.107924 3.982075 2.865248 35 H 4.942343 5.734619 5.410812 3.625107 2.785976 36 C 4.692661 5.810572 4.467808 4.335453 3.493992 37 H 4.777505 5.769312 4.268531 4.267143 3.839647 38 C 4.810466 5.902636 4.893137 4.381887 3.342049 39 H 5.288817 6.209168 5.783819 4.515912 3.408482 40 H 5.154114 6.260593 4.752268 5.060295 4.324954 21 22 23 24 25 21 H 0.000000 22 C 2.165395 0.000000 23 H 2.463445 1.121608 0.000000 24 H 3.096357 1.122396 1.806119 0.000000 25 C 2.812500 1.518495 2.167498 2.168593 0.000000 26 H 2.452030 2.170549 2.759712 3.043573 1.122182 27 H 3.531579 2.163962 2.293033 2.755222 1.122506 28 C 3.976820 2.549512 3.414936 2.583790 1.522966 29 H 4.665633 3.498560 4.258169 3.675754 2.159569 30 H 4.692463 2.857033 3.562656 2.519085 2.164967 31 C 4.002947 2.995402 4.078389 2.857317 2.495885 32 C 3.880761 3.656317 4.734807 3.823561 3.113684 33 C 4.762852 3.551342 4.602635 2.972836 3.516616 34 C 4.480227 4.565814 5.658036 4.610752 4.349946 35 H 3.774640 3.856520 4.823952 4.288800 3.039683 36 C 5.272427 4.490510 5.556706 3.942520 4.651283 37 H 5.270873 3.681749 4.594918 2.857630 3.741828 38 C 5.122484 4.912802 6.007578 4.650414 4.988778 39 H 4.805922 5.298822 6.341419 5.488270 5.052420 40 H 6.066010 5.184718 6.181867 4.472236 5.509493 26 27 28 29 30 26 H 0.000000 27 H 1.806437 0.000000 28 C 2.166143 2.149676 0.000000 29 H 2.443109 2.476000 1.124727 0.000000 30 H 3.090152 2.429870 1.123986 1.807375 0.000000 31 C 2.812477 3.438304 1.473754 2.132830 2.138914 32 C 2.896082 4.136244 2.496212 2.774391 3.423345 33 C 4.044281 4.395162 2.496462 3.273486 2.583254 34 C 4.115682 5.426760 3.773282 4.125655 4.566164 35 H 2.478968 3.954107 2.704474 2.670972 3.784508 36 C 4.994973 5.630374 3.773806 4.474279 3.975338 37 H 4.505031 4.425426 2.708698 3.536542 2.324033 38 C 5.020714 6.063444 4.281263 4.831261 4.795427 39 H 4.608371 6.117125 4.631039 4.856727 5.517397 40 H 5.954408 6.437180 4.633886 5.378354 4.638818 31 32 33 34 35 31 C 0.000000 32 C 1.403027 0.000000 33 C 1.402566 2.418912 0.000000 34 C 2.427373 1.394371 2.792540 0.000000 35 H 2.150379 1.075940 3.394743 2.143091 0.000000 36 C 2.426727 2.791467 1.394367 2.418905 3.867376 37 H 2.152209 3.396241 1.076004 3.868467 4.287734 38 C 2.813316 2.426737 2.427375 1.402568 3.399079 39 H 3.398498 2.141464 3.868468 1.076005 2.461065 40 H 3.399071 3.867378 2.143088 3.394736 4.943266 36 37 38 39 40 36 C 0.000000 37 H 2.141467 0.000000 38 C 1.403024 3.398499 0.000000 39 H 3.396239 4.944352 2.152219 0.000000 40 H 1.075943 2.461071 2.150372 4.287733 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): 0.7059828 0.4776998 0.3307213 Leave Link 202 at Tue Nov 10 15:08:48 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:48 2009, MaxMem= 104857600 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= 556.344829378 ECS= 6.590023033 EG= 0.701885449 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.636737861 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 651.0765893694 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 Tue Nov 10 15:08:48 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:48 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:48 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:48 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498784572199611E-01 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498784572199611E-01 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 2.95D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.17D-05 MaxDP=2.37D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498795497099991E-01 Delta-E= -0.000001092490 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498795497099991E-01 IErMin= 2 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D+00 0.161D+01 Coeff: -0.612D+00 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.29D-06 MaxDP=1.73D-04 DE=-1.09D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498797968554072E-01 Delta-E= -0.000000247145 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498797968554072E-01 IErMin= 3 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00-0.559D+00 0.137D+01 Coeff: 0.184D+00-0.559D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.32D-05 DE=-2.47D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498798009305119E-01 Delta-E= -0.000000004075 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498798009305119E-01 IErMin= 4 ErrMin= 3.91D-07 ErrMax= 3.91D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-01 0.210D+00-0.572D+00 0.143D+01 Coeff: -0.683D-01 0.210D+00-0.572D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.02D-06 DE=-4.08D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498798010146402E-01 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498798010146402E-01 IErMin= 5 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.546D-01 0.153D+00-0.517D+00 0.140D+01 Coeff: 0.177D-01-0.546D-01 0.153D+00-0.517D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=3.96D-07 DE=-8.41D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498798010216888E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498798010216888E-01 IErMin= 6 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 7.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.586D-02-0.168D-01 0.759D-01-0.377D+00 0.131D+01 Coeff: -0.190D-02 0.586D-02-0.168D-01 0.759D-01-0.377D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=9.30D-08 DE=-7.05D-12 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=8.24D-09 MaxDP=9.30D-08 DE=-7.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498798010217E-01 A.U. after 7 cycles Convg = 0.8241D-08 -V/T = 0.9997 KE=-1.436704250837D+02 PE=-1.099088440698D+03 EE= 5.916323966108D+02 Leave Link 502 at Tue Nov 10 15:08:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:08:49 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:08:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:08:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20826676D-02 1.32129330D-02-3.47033425D-02 Cartesian Forces: Max 0.016908677 RMS 0.005204915 Leave Link 716 at Tue Nov 10 15:08:49 2009, MaxMem= 104857600 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 Tue Nov 10 15:08:49 2009, MaxMem= 104857600 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 203.1989935641 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 Tue Nov 10 15:08:49 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:08:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:08:50 2009, MaxMem= 104857600 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= -231.084686480412 Leave Link 401 at Tue Nov 10 15:08:51 2009, MaxMem= 104857600 cpu: 1.1 (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 Tue Nov 10 15:08:53 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774790 ITN= 1 MaxIt= 64 E= -230.7747895682 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747896156 DE=-4.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747896201 DE=-4.47D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747896208 ( 1) 0.9384194 ( 3)-0.1533094 ( 31)-0.1483611 ( 17) 0.1385303 ( 13)-0.1158091 ( 36)-0.1115835 ( 64)-0.1112838 ( 60)-0.0420351 ( 29)-0.0415825 ( 101)-0.0390865 ( 67) 0.0336815 ( 69)-0.0335469 ( 11)-0.0332326 ( 42) 0.0331956 ( 14)-0.0329015 ( 40)-0.0328254 ( 78) 0.0318229 ( 105) 0.0262828 ( 142) 0.0258346 ( 135) 0.0142920 ( 171) 0.0141567 ( 57) 0.0135048 ( 53)-0.0133234 ( 160) 0.0123494 ( 50) 0.0110979 ( 91)-0.0108974 ( 51)-0.0108932 ( 84) 0.0107212 ( 145)-0.0103253 ( 116)-0.0101399 ( 163)-0.0097884 ( 98) 0.0092867 ( 133) 0.0089426 ( 131)-0.0075232 ( 110) 0.0074769 ( 55) 0.0072401 ( 46)-0.0071613 ( 146) 0.0071081 ( 122) 0.0069759 ( 126)-0.0062245 ( 93) 0.0061828 ( 82)-0.0057635 ( 121) 0.0057423 ( 175)-0.0048582 ( 128)-0.0042215 ( 119) 0.0038984 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012399 ( 71) 0.0012239 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 -0.499140D-08 0.189843D+01 3 -0.114666D-07 0.688343D-09 0.189538D+01 4 0.288488D-06 0.456945D-06 0.705064D-07 0.106006D+00 5 0.151599D-07 -0.122788D-06 0.690340D-07 0.285188D-08 0.102851D+00 6 0.660073D-07 -0.194071D-07 -0.952911D-07 0.240553D-08 0.833330D-08 6 6 0.384746D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:09:05 2009, MaxMem= 104857600 cpu: 12.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:09:05 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432952 TIMES. Leave Link 702 at Tue Nov 10 15:09:09 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:09:21 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39010136D-02 2.03883873D-02-5.31591111D-02 Cartesian Forces: Max 0.012927830 RMS 0.002608862 Leave Link 716 at Tue Nov 10 15:09:21 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:21 2009, MaxMem= 104857600 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= 85.925390420 ECS= 2.332592165 EG= 0.202961671 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460944255 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 119.7453660901 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 Tue Nov 10 15:09:21 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:09:21 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392183050119854E-01 DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392183050119854E-01 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.68D-06 MaxDP=4.96D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392182325340400E-01 Delta-E= -0.000000072478 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392182325340400E-01 IErMin= 2 ErrMin= 9.42D-06 ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D+00 0.153D+01 Coeff: -0.531D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=3.33D-05 DE=-7.25D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392182174276599E-01 Delta-E= -0.000000015106 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392182174276599E-01 IErMin= 3 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.670D+00 0.147D+01 Coeff: 0.202D+00-0.670D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=6.08D-06 DE=-1.51D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392182168741329E-01 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392182168741329E-01 IErMin= 4 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 8.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.348D+00-0.877D+00 0.163D+01 Coeff: -0.103D+00 0.348D+00-0.877D+00 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.39D-06 DE=-5.54D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392182168488375E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392182168488375E-01 IErMin= 5 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 3.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01-0.779D-01 0.199D+00-0.440D+00 0.130D+01 Coeff: 0.230D-01-0.779D-01 0.199D+00-0.440D+00 0.130D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.43D-07 DE=-2.53D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392182168485391E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.19D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392182168485391E-01 IErMin= 6 ErrMin= 4.19D-09 ErrMax= 4.19D-09 EMaxC= 1.00D-01 BMatC= 1.66D-15 BMatP= 5.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.136D-01-0.350D-01 0.835D-01-0.335D+00 0.128D+01 Coeff: -0.400D-02 0.136D-01-0.350D-01 0.835D-01-0.335D+00 0.128D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=2.31D-08 DE=-2.98D-13 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=4.43D-09 MaxDP=2.31D-08 DE=-2.98D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392182168485E-01 A.U. after 7 cycles Convg = 0.4434D-08 -V/T = 1.0008 KE=-4.958735782655D+01 PE=-1.690006802333D+02 EE= 9.888189018656D+01 Leave Link 502 at Tue Nov 10 15:09:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:09:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:09:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:09:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90030212D-02 2.34585943D-02-6.11636272D-02 Cartesian Forces: Max 0.027888932 RMS 0.007173151 Leave Link 716 at Tue Nov 10 15:09:22 2009, MaxMem= 104857600 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: 0.039218216849 ONIOM: gridpoint 2 method: high system: model energy: -230.774789620757 ONIOM: gridpoint 3 method: low system: real energy: -0.049879801022 ONIOM: extrapolated energy = -230.863887638627 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69806599D-02 1.01427260D-02-2.66988264D-02 ONIOM: Dipole moment (Debye): X= 0.0432 Y= 0.0258 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:09:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69806599D-02 1.01427260D-02-2.66988264D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002413 -0.000006022 0.000003715 2 1 -0.000000382 -0.000000811 0.000000082 3 1 0.000003778 -0.000001936 -0.000001660 4 6 0.000000226 0.000013062 -0.000004597 5 1 0.000002997 -0.000004629 -0.000002557 6 1 0.000002073 0.000003187 0.000001084 7 6 -0.000000679 -0.000006726 0.000003622 8 1 -0.000000093 0.000003194 0.000000587 9 1 -0.000001743 -0.000000899 0.000001360 10 6 -0.000006536 -0.000006039 -0.000001920 11 1 -0.000000513 0.000001725 0.000006028 12 1 -0.000001878 0.000002153 0.000002036 13 6 0.000010594 -0.000000635 0.000010553 14 1 0.000002167 0.000000600 -0.000002155 15 1 -0.000000139 -0.000000665 -0.000000976 16 6 -0.000012117 -0.000010493 0.000020811 17 1 0.000006578 0.000000208 -0.000005298 18 1 0.000002375 -0.000000834 -0.000005520 19 6 0.000002529 0.000007719 -0.000012561 20 1 -0.000003950 -0.000001774 -0.000000038 21 1 0.000001619 0.000003991 -0.000000489 22 6 -0.000006241 -0.000008920 0.000001744 23 1 0.000004579 0.000001488 -0.000000471 24 1 -0.000000877 0.000001390 -0.000002929 25 6 -0.000010302 0.000005180 0.000000444 26 1 0.000003031 -0.000002171 -0.000002916 27 1 -0.000002551 -0.000001313 0.000000081 28 6 0.000007997 0.000000963 -0.000000328 29 1 0.000000759 0.000001438 -0.000002346 30 1 0.000001509 0.000000599 -0.000001997 31 6 -0.000002949 -0.000001591 -0.000000235 32 6 0.000001871 0.000003655 -0.000001711 33 6 -0.000000739 -0.000001246 0.000000531 34 6 -0.000000171 0.000000262 0.000001018 35 1 0.000002652 0.000001386 -0.000002541 36 6 -0.000003234 -0.000000672 -0.000002290 37 1 -0.000002392 -0.000000638 0.000003283 38 6 -0.000002460 0.000005679 -0.000001178 39 1 0.000002170 0.000001506 -0.000003812 40 1 -0.000001970 -0.000001370 0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020811 RMS 0.000004462 Leave Link 716 at Tue Nov 10 15:09:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024549 RMS 0.000003749 Search for a local minimum. Step number 39 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37489D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.82D-08 DEPred=-2.88D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.51D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00008 0.00158 0.00227 0.00268 0.00309 Eigenvalues --- 0.00558 0.00806 0.01412 0.01629 0.01727 Eigenvalues --- 0.01854 0.01889 0.01939 0.02133 0.02323 Eigenvalues --- 0.02396 0.02503 0.02712 0.03310 0.03556 Eigenvalues --- 0.03652 0.03784 0.03975 0.04346 0.04471 Eigenvalues --- 0.04646 0.04764 0.04846 0.04856 0.04926 Eigenvalues --- 0.04970 0.05043 0.05221 0.05722 0.06051 Eigenvalues --- 0.06341 0.06731 0.07237 0.08157 0.08219 Eigenvalues --- 0.08259 0.08404 0.08479 0.08640 0.08790 Eigenvalues --- 0.08948 0.09367 0.09527 0.09747 0.10024 Eigenvalues --- 0.11926 0.12179 0.12200 0.12436 0.12603 Eigenvalues --- 0.13000 0.13719 0.14282 0.15634 0.15965 Eigenvalues --- 0.16003 0.16029 0.16070 0.19148 0.20618 Eigenvalues --- 0.21223 0.21906 0.22501 0.23026 0.23349 Eigenvalues --- 0.24099 0.24335 0.25445 0.28147 0.28497 Eigenvalues --- 0.29278 0.30671 0.31564 0.33163 0.35302 Eigenvalues --- 0.36430 0.36578 0.36827 0.36991 0.37135 Eigenvalues --- 0.37149 0.37173 0.37201 0.37218 0.37226 Eigenvalues --- 0.37230 0.37234 0.37240 0.37243 0.37282 Eigenvalues --- 0.37296 0.37375 0.37390 0.37616 0.37763 Eigenvalues --- 0.38024 0.38114 0.39066 0.40094 0.40979 Eigenvalues --- 0.42458 0.43986 0.46176 0.46888 0.48970 Eigenvalues --- 0.50105 0.50818 0.53863 0.611201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 7.53D-05 Eigenvector: D59 D60 D53 D54 D56 1 0.24073 0.23848 0.23234 0.23008 0.22981 D57 D58 D52 D55 D73 1 0.22756 0.22721 0.21881 0.21629 -0.16217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.31119979D-08. DIIS coeffs: 0.49615 1.26024 -0.56134 -0.55131 0.35626 Iteration 1 RMS(Cart)= 0.00083975 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12403 0.00000 0.00000 0.00000 -0.00001 2.12403 R2 2.12544 0.00000 0.00002 -0.00002 0.00000 2.12544 R3 2.87793 0.00000 0.00002 -0.00001 0.00001 2.87794 R4 2.78500 -0.00001 0.00003 -0.00006 -0.00003 2.78497 R5 2.12065 -0.00001 0.00001 -0.00002 0.00000 2.12065 R6 2.12124 0.00000 0.00001 0.00000 0.00001 2.12125 R7 2.86954 -0.00001 -0.00005 0.00005 0.00000 2.86954 R8 2.12104 0.00000 0.00000 -0.00001 0.00000 2.12103 R9 2.11955 0.00000 -0.00001 0.00001 -0.00001 2.11954 R10 2.86454 0.00000 0.00001 -0.00001 0.00000 2.86454 R11 2.12533 0.00001 -0.00006 0.00003 -0.00003 2.12530 R12 2.11987 0.00000 0.00001 0.00000 0.00001 2.11989 R13 2.86552 0.00001 0.00005 -0.00008 -0.00003 2.86549 R14 2.11926 0.00000 0.00003 0.00000 0.00003 2.11929 R15 2.12005 0.00000 -0.00001 0.00000 -0.00001 2.12004 R16 2.87076 -0.00001 0.00003 -0.00005 -0.00002 2.87074 R17 2.11923 0.00001 -0.00003 0.00003 0.00001 2.11924 R18 2.12006 0.00000 0.00002 0.00000 0.00002 2.12007 R19 2.86553 -0.00002 0.00000 0.00000 0.00000 2.86553 R20 2.12533 0.00000 0.00000 0.00002 0.00002 2.12535 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86453 -0.00001 0.00000 -0.00003 -0.00002 2.86450 R23 2.11953 0.00000 -0.00001 0.00002 0.00001 2.11955 R24 2.12102 0.00000 0.00001 0.00000 0.00001 2.12104 R25 2.86954 -0.00001 0.00005 -0.00006 -0.00001 2.86953 R26 2.12062 0.00000 -0.00002 0.00001 0.00000 2.12061 R27 2.12123 0.00000 0.00002 -0.00002 0.00000 2.12123 R28 2.87799 -0.00001 0.00001 0.00000 0.00001 2.87800 R29 2.12543 0.00000 0.00002 -0.00002 0.00000 2.12543 R30 2.12403 0.00000 -0.00004 0.00001 -0.00002 2.12400 R31 2.78499 0.00000 0.00001 0.00002 0.00004 2.78503 R32 2.65134 0.00000 0.00001 -0.00001 0.00000 2.65133 R33 2.65047 0.00000 -0.00001 0.00001 0.00000 2.65047 R34 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63497 0.00000 0.00001 -0.00001 0.00000 2.63497 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65047 0.00000 -0.00002 0.00001 0.00000 2.65046 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03336 R40 2.65133 0.00000 0.00001 -0.00001 0.00000 2.65133 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86710 0.00000 0.00000 0.00001 0.00001 1.86711 A2 1.89916 0.00000 0.00004 0.00001 0.00004 1.89921 A3 1.92192 0.00000 0.00002 0.00000 0.00002 1.92194 A4 1.89128 0.00001 -0.00005 0.00004 -0.00001 1.89127 A5 1.91281 0.00000 -0.00004 0.00003 -0.00001 1.91280 A6 1.96856 0.00000 0.00003 -0.00008 -0.00004 1.96851 A7 1.90264 0.00001 -0.00001 0.00002 0.00001 1.90265 A8 1.88031 0.00000 0.00000 0.00001 0.00001 1.88032 A9 1.98821 -0.00001 0.00006 -0.00007 -0.00001 1.98819 A10 1.87048 0.00000 -0.00001 0.00000 -0.00001 1.87047 A11 1.91380 0.00000 -0.00001 0.00001 0.00000 1.91380 A12 1.90460 0.00000 -0.00003 0.00004 0.00001 1.90460 A13 1.91095 0.00000 -0.00002 0.00002 0.00000 1.91095 A14 1.91029 0.00000 0.00000 0.00000 0.00001 1.91029 A15 1.95358 0.00000 0.00001 -0.00003 -0.00002 1.95356 A16 1.87087 0.00000 0.00001 0.00001 0.00002 1.87088 A17 1.91201 0.00000 0.00002 -0.00002 0.00000 1.91201 A18 1.90429 0.00000 -0.00002 0.00001 0.00000 1.90428 A19 1.89573 0.00000 -0.00004 0.00005 0.00001 1.89574 A20 1.91030 0.00000 -0.00003 0.00002 -0.00001 1.91029 A21 1.97077 0.00000 0.00001 -0.00003 -0.00002 1.97075 A22 1.86552 0.00000 0.00004 0.00000 0.00004 1.86556 A23 1.90951 0.00000 0.00002 -0.00002 -0.00001 1.90951 A24 1.90902 0.00000 0.00000 -0.00001 -0.00001 1.90901 A25 1.90892 0.00000 -0.00002 0.00001 -0.00002 1.90890 A26 1.92339 0.00000 0.00002 -0.00001 0.00001 1.92340 A27 1.94733 0.00000 0.00003 -0.00006 -0.00003 1.94730 A28 1.86692 0.00000 -0.00005 0.00001 -0.00003 1.86689 A29 1.90845 0.00000 0.00000 0.00000 0.00000 1.90846 A30 1.90704 0.00000 0.00002 0.00005 0.00007 1.90710 A31 1.90852 0.00000 0.00003 -0.00006 -0.00004 1.90848 A32 1.90712 0.00000 -0.00002 -0.00003 -0.00005 1.90707 A33 1.94722 0.00000 0.00006 0.00005 0.00011 1.94734 A34 1.86697 0.00000 -0.00002 -0.00006 -0.00007 1.86689 A35 1.90894 0.00000 -0.00002 -0.00001 -0.00002 1.90892 A36 1.92328 0.00000 -0.00004 0.00010 0.00006 1.92334 A37 1.90943 0.00000 0.00003 0.00005 0.00008 1.90952 A38 1.90902 0.00000 -0.00003 0.00001 -0.00002 1.90901 A39 1.97075 0.00000 0.00002 0.00000 0.00003 1.97077 A40 1.86549 0.00000 0.00002 0.00002 0.00004 1.86553 A41 1.89581 0.00000 -0.00004 -0.00007 -0.00012 1.89569 A42 1.91035 0.00000 0.00000 -0.00002 -0.00001 1.91034 A43 1.90431 0.00000 0.00002 0.00002 0.00003 1.90434 A44 1.91203 0.00000 -0.00001 -0.00001 -0.00002 1.91201 A45 1.95356 -0.00001 0.00002 -0.00006 -0.00004 1.95352 A46 1.87089 0.00000 -0.00004 0.00000 -0.00003 1.87086 A47 1.91025 0.00000 0.00000 0.00003 0.00003 1.91028 A48 1.91093 0.00001 0.00001 0.00003 0.00003 1.91097 A49 1.91379 -0.00001 0.00006 -0.00004 0.00002 1.91381 A50 1.90458 0.00000 -0.00001 0.00003 0.00002 1.90461 A51 1.98814 0.00001 0.00001 -0.00004 -0.00003 1.98811 A52 1.87054 0.00000 0.00004 -0.00004 0.00000 1.87054 A53 1.90261 0.00000 -0.00011 0.00010 -0.00002 1.90259 A54 1.88038 0.00000 0.00000 -0.00001 0.00000 1.88038 A55 1.89130 -0.00001 -0.00002 0.00000 -0.00002 1.89129 A56 1.89923 0.00000 0.00001 -0.00001 0.00000 1.89923 A57 1.96838 0.00000 -0.00002 0.00002 0.00000 1.96837 A58 1.86710 0.00000 0.00001 0.00000 0.00001 1.86711 A59 1.91286 0.00000 0.00004 -0.00001 0.00003 1.91289 A60 1.92197 0.00000 -0.00002 0.00000 -0.00002 1.92195 A61 2.10081 -0.00001 -0.00001 0.00002 0.00001 2.10081 A62 2.10171 0.00001 0.00001 -0.00001 0.00000 2.10171 A63 2.07910 0.00000 0.00000 0.00000 0.00000 2.07909 A64 2.10121 0.00000 0.00001 -0.00001 0.00000 2.10121 A65 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A66 2.09081 0.00000 -0.00001 0.00001 0.00000 2.09081 A67 2.10086 0.00000 -0.00001 0.00001 0.00000 2.10087 A68 2.09358 0.00000 -0.00001 0.00000 0.00000 2.09357 A69 2.08805 0.00000 0.00002 -0.00001 0.00000 2.08806 A70 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10086 A71 2.08804 0.00000 0.00001 0.00000 0.00001 2.08805 A72 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A73 2.10122 0.00000 0.00001 -0.00001 -0.00001 2.10121 A74 2.09080 0.00000 0.00001 0.00000 0.00001 2.09081 A75 2.08996 0.00000 -0.00002 0.00001 0.00000 2.08996 A76 2.10174 0.00000 0.00002 -0.00001 0.00001 2.10175 A77 2.10080 0.00000 -0.00002 0.00000 -0.00002 2.10078 A78 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 D1 2.96842 0.00000 -0.00009 0.00038 0.00028 2.96871 D2 0.94423 0.00000 -0.00008 0.00036 0.00029 0.94451 D3 -1.17121 0.00000 -0.00007 0.00035 0.00028 -1.17093 D4 0.94413 0.00000 -0.00008 0.00034 0.00026 0.94439 D5 -1.08006 0.00000 -0.00007 0.00033 0.00026 -1.07980 D6 3.08769 0.00000 -0.00007 0.00032 0.00026 3.08794 D7 -1.17675 0.00000 -0.00001 0.00032 0.00031 -1.17644 D8 3.08224 0.00000 0.00000 0.00031 0.00031 3.08255 D9 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3.00553 D28 -1.23893 0.00000 -0.00006 0.00018 0.00012 -1.23881 D29 3.01335 0.00000 -0.00008 0.00015 0.00007 3.01343 D30 0.88234 0.00000 -0.00006 0.00017 0.00011 0.88245 D31 3.00111 0.00000 -0.00007 0.00018 0.00010 3.00122 D32 0.97021 0.00000 -0.00009 0.00015 0.00006 0.97027 D33 -1.16080 0.00000 -0.00007 0.00016 0.00009 -1.16071 D34 1.55221 0.00000 -0.00061 -0.00054 -0.00115 1.55106 D35 -0.49544 0.00000 -0.00056 -0.00055 -0.00111 -0.49655 D36 -2.61725 -0.00001 -0.00061 -0.00057 -0.00118 -2.61843 D37 -2.61751 0.00000 -0.00064 -0.00051 -0.00116 -2.61866 D38 1.61802 0.00000 -0.00059 -0.00053 -0.00111 1.61691 D39 -0.50378 0.00000 -0.00064 -0.00054 -0.00118 -0.50497 D40 -0.57951 0.00000 -0.00058 -0.00054 -0.00112 -0.58063 D41 -2.62717 0.00000 -0.00053 -0.00055 -0.00107 -2.62824 D42 1.53421 0.00000 -0.00058 -0.00057 -0.00115 1.53306 D43 -2.74566 0.00000 0.00024 -0.00014 0.00011 -2.74555 D44 -0.70758 0.00000 0.00023 -0.00026 -0.00003 -0.70761 D45 1.42352 0.00000 0.00020 -0.00012 0.00008 1.42361 D46 -0.63167 0.00000 0.00023 -0.00017 0.00007 -0.63160 D47 1.40641 0.00000 0.00022 -0.00029 -0.00007 1.40634 D48 -2.74567 0.00000 0.00019 -0.00015 0.00005 -2.74562 D49 1.40628 0.00000 0.00019 -0.00012 0.00007 1.40634 D50 -2.83883 0.00000 0.00017 -0.00024 -0.00007 -2.83890 D51 -0.70773 0.00000 0.00015 -0.00010 0.00005 -0.70768 D52 -0.50718 0.00000 0.00086 0.00068 0.00154 -0.50564 D53 1.53074 0.00000 0.00088 0.00074 0.00163 1.53236 D54 -2.62067 0.00000 0.00088 0.00073 0.00161 -2.61906 D55 -2.62094 0.00000 0.00080 0.00073 0.00153 -2.61941 D56 -0.58302 0.00000 0.00082 0.00080 0.00161 -0.58141 D57 1.54876 0.00000 0.00082 0.00079 0.00160 1.55036 D58 1.61458 0.00000 0.00085 0.00074 0.00159 1.61617 D59 -2.63069 0.00000 0.00087 0.00081 0.00168 -2.62901 D60 -0.49891 0.00000 0.00087 0.00080 0.00167 -0.49724 D61 -1.16023 0.00000 -0.00006 0.00014 0.00009 -1.16014 D62 0.88297 0.00000 -0.00009 0.00015 0.00006 0.88303 D63 3.00604 0.00000 -0.00008 0.00014 0.00006 3.00610 D64 3.00175 0.00000 -0.00008 0.00013 0.00005 3.00180 D65 -1.23824 0.00000 -0.00012 0.00013 0.00002 -1.23822 D66 0.88483 0.00000 -0.00010 0.00012 0.00002 0.88486 D67 0.97080 0.00000 -0.00007 0.00015 0.00008 0.97088 D68 3.01400 0.00000 -0.00011 0.00016 0.00005 3.01405 D69 -1.14611 0.00000 -0.00010 0.00014 0.00005 -1.14607 D70 0.43934 0.00000 -0.00065 -0.00035 -0.00100 0.43834 D71 2.48328 0.00000 -0.00057 -0.00040 -0.00098 2.48231 D72 -1.69800 0.00000 -0.00056 -0.00042 -0.00098 -1.69898 D73 -1.67415 0.00000 -0.00068 -0.00035 -0.00103 -1.67518 D74 0.36980 0.00000 -0.00060 -0.00040 -0.00101 0.36879 D75 2.47170 0.00000 -0.00059 -0.00042 -0.00101 2.47069 D76 2.56304 0.00000 -0.00064 -0.00039 -0.00103 2.56201 D77 -1.67620 0.00000 -0.00056 -0.00044 -0.00100 -1.67720 D78 0.42570 0.00000 -0.00055 -0.00045 -0.00100 0.42470 D79 3.08845 0.00000 -0.00029 -0.00020 -0.00050 3.08796 D80 -1.17040 0.00000 -0.00028 -0.00021 -0.00050 -1.17089 D81 0.96761 0.00000 -0.00031 -0.00021 -0.00052 0.96708 D82 0.94499 0.00000 -0.00030 -0.00019 -0.00049 0.94450 D83 2.96932 0.00000 -0.00029 -0.00020 -0.00049 2.96883 D84 -1.17586 0.00000 -0.00032 -0.00020 -0.00052 -1.17638 D85 -1.07931 0.00000 -0.00029 -0.00020 -0.00048 -1.07979 D86 0.94503 0.00000 -0.00028 -0.00021 -0.00048 0.94455 D87 3.08303 0.00000 -0.00031 -0.00020 -0.00051 3.08252 D88 1.13664 -0.00001 -0.00015 0.00004 -0.00011 1.13653 D89 -1.94426 -0.00001 -0.00011 -0.00002 -0.00013 -1.94439 D90 -0.97195 0.00000 -0.00014 0.00003 -0.00011 -0.97206 D91 2.23034 0.00000 -0.00010 -0.00003 -0.00013 2.23021 D92 -3.02135 -0.00001 -0.00016 0.00003 -0.00013 -3.02147 D93 0.18094 -0.00001 -0.00012 -0.00003 -0.00015 0.18079 D94 -3.00864 0.00000 -0.00008 -0.00001 -0.00009 -3.00873 D95 0.08032 0.00000 0.00000 -0.00006 -0.00005 0.08027 D96 0.07304 0.00000 -0.00012 0.00005 -0.00007 0.07297 D97 -3.12119 0.00000 -0.00003 0.00000 -0.00003 -3.12122 D98 3.02041 0.00000 0.00002 0.00005 0.00007 3.02048 D99 -0.08108 0.00000 0.00000 0.00001 0.00001 -0.08106 D100 -0.06124 0.00000 0.00006 -0.00001 0.00005 -0.06119 D101 3.12046 0.00000 0.00004 -0.00005 -0.00001 3.12045 D102 -0.01180 0.00000 0.00008 -0.00005 0.00003 -0.01178 D103 3.08999 0.00000 0.00007 -0.00008 -0.00002 3.08997 D104 -3.10074 0.00000 -0.00001 0.00000 -0.00001 -3.10075 D105 0.00106 0.00000 -0.00002 -0.00004 -0.00005 0.00100 D106 -0.01182 0.00000 0.00003 -0.00003 0.00000 -0.01182 D107 -3.10068 0.00000 0.00001 -0.00002 -0.00001 -3.10069 D108 3.08979 0.00000 0.00005 0.00001 0.00006 3.08985 D109 0.00093 0.00000 0.00003 0.00002 0.00005 0.00098 D110 3.02065 0.00000 0.00000 -0.00005 -0.00005 3.02060 D111 -0.06126 0.00000 0.00001 0.00001 0.00003 -0.06123 D112 -0.08102 0.00000 0.00001 -0.00002 -0.00001 -0.08102 D113 3.12026 0.00000 0.00003 0.00004 0.00007 3.12033 D114 -3.00888 0.00000 -0.00006 0.00009 0.00004 -3.00885 D115 0.07306 0.00000 -0.00007 0.00003 -0.00004 0.07302 D116 0.08000 0.00000 -0.00004 0.00008 0.00005 0.08005 D117 -3.12124 0.00000 -0.00005 0.00002 -0.00003 -3.12127 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-5.895440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:09:23 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.404196 1.544338 1.750872 2 1 0 -0.490380 0.472930 1.422234 3 1 0 -1.376019 1.814398 2.248527 4 6 0 -0.235301 2.423888 0.519119 5 1 0 -0.330805 3.500081 0.822461 6 1 0 -1.084562 2.200027 -0.179942 7 6 0 1.079147 2.213978 -0.211631 8 1 0 1.470625 1.185628 0.009793 9 1 0 0.904641 2.271176 -1.318109 10 6 0 2.116530 3.247108 0.181153 11 1 0 2.177628 3.285881 1.303484 12 1 0 1.782298 4.261395 -0.162263 13 6 0 3.490254 2.950529 -0.388273 14 1 0 3.584019 3.425319 -1.399957 15 1 0 3.619748 1.845460 -0.532018 16 6 0 4.594120 3.471169 0.516253 17 1 0 5.529277 3.617453 -0.085197 18 1 0 4.301248 4.477660 0.916063 19 6 0 4.875589 2.515383 1.659336 20 1 0 3.937805 1.948096 1.911670 21 1 0 5.636437 1.758457 1.332849 22 6 0 5.366933 3.218385 2.909179 23 1 0 6.375764 3.664851 2.706821 24 1 0 4.674055 4.064712 3.161052 25 6 0 5.461176 2.271465 4.092512 26 1 0 5.597515 1.220095 3.724650 27 1 0 6.369148 2.530600 4.699519 28 6 0 4.253890 2.320026 5.019626 29 1 0 4.394682 1.548119 5.825447 30 1 0 4.226356 3.322683 5.526813 31 6 0 2.983143 2.073191 4.315154 32 6 0 2.728328 0.824453 3.728465 33 6 0 2.045222 3.104422 4.160028 34 6 0 1.601305 0.637480 2.929001 35 1 0 3.431981 0.020703 3.856942 36 6 0 0.910967 2.913086 3.371919 37 1 0 2.217845 4.061404 4.620650 38 6 0 0.701828 1.691870 2.713612 39 1 0 1.442748 -0.311038 2.446342 40 1 0 0.216754 3.722523 3.228626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123987 0.000000 3 H 1.124737 1.807388 0.000000 4 C 1.522941 2.164930 2.159530 0.000000 5 H 2.166163 3.090119 2.442880 1.122198 0.000000 6 H 2.149621 2.429585 2.476109 1.122517 1.806406 7 C 2.549537 2.857302 3.498554 1.518496 2.170569 8 H 2.583598 2.519617 3.675685 2.168613 3.043398 9 H 3.414673 3.562197 4.258045 2.167531 2.760176 10 C 3.423084 4.004039 4.304020 2.514562 2.542581 11 H 3.146258 3.878797 3.960653 2.679643 2.563104 12 H 3.977843 4.693417 4.666333 2.812724 2.452444 13 C 4.660477 5.026120 5.650143 3.870461 4.045784 14 H 5.419563 5.769063 6.364627 4.390093 4.502285 15 H 4.636204 4.753535 5.717524 4.037434 4.492132 16 C 5.497283 5.971799 6.433368 4.941671 4.934519 17 H 6.547904 6.956770 7.508687 5.917782 5.931119 18 H 5.607359 6.265282 6.410911 4.995579 4.735011 19 C 5.369118 5.746430 6.318317 5.237333 5.364375 20 H 4.363696 4.693025 5.326168 4.424973 4.670766 21 H 6.058864 6.260868 7.072209 5.965087 6.237125 22 C 6.119644 6.637519 6.919180 6.142364 6.074370 23 H 7.167864 7.680004 7.982753 7.073345 6.968215 24 H 5.842048 6.526544 6.519203 5.811531 5.553057 25 C 6.357246 6.766545 7.096226 6.726234 6.763858 26 H 6.326252 6.551476 7.152783 6.763600 6.983267 27 H 7.452880 7.875769 8.155239 7.817025 7.801336 28 C 5.743187 6.233866 6.295277 6.357529 6.326780 29 H 6.295347 6.663944 6.794574 7.096536 7.153338 30 H 6.233959 6.871409 6.663984 6.766920 6.552107 31 C 4.281272 4.795329 4.831171 4.989113 5.021670 32 C 3.773832 3.975217 4.473910 4.652009 4.996212 33 C 3.773267 4.566130 4.125880 4.349728 4.115994 34 C 2.496480 2.583132 3.273017 3.517372 4.045373 35 H 4.633924 4.638667 5.377844 5.510474 5.955897 36 C 2.496181 3.423362 2.774784 3.113152 2.895910 37 H 4.631020 5.517381 4.857145 5.051924 4.608355 38 C 1.473744 2.138886 2.132783 2.495969 2.812900 39 H 2.708745 2.323873 3.535824 3.742975 4.506341 40 H 2.704408 3.784566 2.671789 3.038459 2.477686 6 7 8 9 10 6 H 0.000000 7 C 2.163986 0.000000 8 H 2.755718 1.122402 0.000000 9 H 2.292905 1.121614 1.806122 0.000000 10 C 3.387294 1.515850 2.167085 2.160765 0.000000 11 H 3.744532 2.156667 2.566039 3.085915 1.124661 12 H 3.531067 2.165358 3.096302 2.463175 1.121795 13 C 4.640646 2.527280 2.711500 2.830461 1.516351 14 H 4.978496 3.025533 3.386746 2.918529 2.164530 15 H 4.730773 2.587104 2.312503 2.858493 2.175522 16 C 5.860710 3.803338 3.903386 4.291517 2.510168 17 H 6.764683 4.667910 4.732384 4.971900 3.443100 18 H 5.949436 4.096081 4.435226 4.625693 2.612918 19 C 6.245462 4.243151 4.010365 4.969230 3.214475 20 H 5.446327 3.570858 3.207097 4.442514 2.828279 21 H 6.903286 4.833406 4.408243 5.447968 3.991520 22 C 7.225062 5.397537 5.264956 6.219262 4.243592 23 H 8.132378 6.219047 6.122165 6.933656 4.969364 24 H 6.913824 5.265318 5.336809 6.122756 4.011136 25 C 7.817010 6.142567 5.811380 7.073672 5.238059 26 H 7.801042 6.074353 5.552709 6.968304 5.364924 27 H 8.914943 7.225217 6.913611 8.132649 6.246101 28 C 7.453118 6.120154 5.842247 7.168454 5.370159 29 H 8.155476 6.919714 6.519459 7.983332 6.319382 30 H 7.876119 6.638064 6.526758 7.680651 5.747448 31 C 6.063678 4.912922 4.648829 6.007746 4.383955 32 C 5.630806 4.491651 3.942180 5.557584 4.339006 33 C 5.426677 4.564822 4.608296 5.657315 3.982071 34 C 4.395562 3.552684 2.973099 4.603503 3.824432 35 H 6.437783 5.186479 4.472642 6.183302 5.064734 36 C 4.135977 3.654979 3.821155 4.733756 3.427235 37 H 6.116886 5.297221 5.485292 6.340211 4.514695 38 C 3.438323 2.995331 2.856215 4.078173 3.291427 39 H 4.426072 3.684119 2.859643 4.596573 4.271472 40 H 3.953448 3.854192 4.285897 4.822073 3.622465 11 12 13 14 15 11 H 0.000000 12 H 1.804530 0.000000 13 C 2.167369 2.164847 0.000000 14 H 3.050569 2.340322 1.121482 0.000000 15 H 2.742916 3.057725 1.121877 1.802928 0.000000 16 C 2.548234 2.998530 1.519130 2.166625 2.165918 17 H 3.643065 3.802690 2.166624 2.355746 2.643087 18 H 2.465804 2.748575 2.165903 2.643064 3.080561 19 C 2.828301 3.991896 2.510221 3.443168 2.613037 20 H 2.292985 3.781370 2.548512 3.643381 2.466435 21 H 3.781170 4.832644 2.998233 3.802509 2.748151 22 C 3.571341 4.834381 3.803533 4.668004 4.096269 23 H 4.442670 5.448618 4.291391 4.971603 4.625569 24 H 3.207692 4.409691 3.903909 4.732843 4.435697 25 C 4.425992 5.966329 4.941973 5.917965 4.995859 26 H 4.671739 6.238067 4.934682 5.931170 4.735173 27 H 5.447233 6.904475 5.860888 6.764693 5.949588 28 C 4.365025 6.060500 5.497822 6.548392 5.607860 29 H 5.327597 7.073831 6.433899 7.509162 6.411419 30 H 4.694161 6.262602 5.972318 6.957246 6.265747 31 C 3.345090 5.126161 4.811352 5.903541 4.894099 32 C 3.498918 5.276865 4.695557 5.813554 4.470883 33 C 2.865363 4.482178 4.774814 5.777915 5.106801 34 C 3.160456 4.766700 4.463477 5.517524 4.184732 35 H 4.330697 6.071156 5.158404 6.264943 4.756886 36 C 2.453942 3.881701 4.559953 5.493486 4.870118 37 H 3.406852 4.806865 5.286055 6.206347 5.781499 38 C 2.589849 4.005063 4.356745 5.313503 4.367146 39 H 3.844997 5.275155 4.781751 5.774030 4.273224 40 H 2.782418 3.773518 4.939001 5.731542 5.407973 16 17 18 19 20 16 C 0.000000 17 H 1.121454 0.000000 18 H 1.121894 1.802923 0.000000 19 C 1.516374 2.164546 2.175512 0.000000 20 H 2.167415 3.050740 2.742629 1.124689 0.000000 21 H 2.164864 2.340556 3.057860 1.121794 1.804536 22 C 2.527298 3.025210 2.587271 1.515830 2.156633 23 H 2.830257 2.917902 2.858512 2.160793 3.085962 24 H 2.711761 3.386676 2.312896 2.167069 2.565752 25 C 3.870492 4.389712 4.037642 2.514509 2.679795 26 H 4.045733 4.501879 4.492238 2.542533 2.563498 27 H 4.640594 4.977965 4.730940 3.387280 3.744709 28 C 4.660607 5.419331 4.636470 3.422897 3.146050 29 H 5.650260 6.364366 5.717778 4.303876 3.960602 30 H 5.026232 5.768808 4.753797 4.003825 3.878403 31 C 4.356746 5.313250 4.367229 3.290935 2.589163 32 C 4.561204 5.494558 4.871303 3.428012 2.454822 33 C 4.461892 5.515775 4.183150 3.822487 3.158176 34 C 4.775781 5.778805 5.107698 3.982399 2.865642 35 H 4.941304 5.733735 5.410070 3.624487 2.784742 36 C 4.693815 5.811761 4.469130 4.336973 3.496467 37 H 4.779240 5.771279 4.270573 4.268860 3.842253 38 C 4.810845 5.903004 4.893631 4.382916 3.343697 39 H 5.287862 6.208176 5.783114 4.515798 3.408060 40 H 5.155722 6.262216 4.754078 5.062074 4.327722 21 22 23 24 25 21 H 0.000000 22 C 2.165373 0.000000 23 H 2.463482 1.121615 0.000000 24 H 3.096340 1.122404 1.806109 0.000000 25 C 2.812407 1.518491 2.167519 2.168620 0.000000 26 H 2.451951 2.170559 2.760160 3.043398 1.122181 27 H 3.530940 2.163978 2.292906 2.755671 1.122507 28 C 3.977326 2.549490 3.414671 2.583557 1.522971 29 H 4.665795 3.498525 4.258060 3.675635 2.159561 30 H 4.693023 2.857236 3.562217 2.519497 2.164962 31 C 4.004145 2.995111 4.077989 2.856097 2.495903 32 C 3.881808 3.655732 4.734491 3.821922 3.113652 33 C 4.764598 3.551250 4.602118 2.971679 3.516691 34 C 4.481805 4.565240 5.657720 4.608856 4.349973 35 H 3.774979 3.855836 4.823739 4.287310 3.039581 36 C 5.274566 4.490320 5.556214 3.941008 4.651380 37 H 5.272568 3.681925 4.594376 2.857167 3.741926 38 C 5.124579 4.912403 6.007183 4.648566 4.988856 39 H 4.807256 5.298139 6.341151 5.486288 5.052421 40 H 6.068318 5.184645 6.181343 4.470927 5.509612 26 27 28 29 30 26 H 0.000000 27 H 1.806436 0.000000 28 C 2.166135 2.149681 0.000000 29 H 2.442899 2.476187 1.124727 0.000000 30 H 3.090104 2.429684 1.123974 1.807372 0.000000 31 C 2.812723 3.438312 1.473772 2.132868 2.138907 32 C 2.896339 4.136357 2.496231 2.774484 3.423345 33 C 4.044629 4.395072 2.496477 3.273478 2.583231 34 C 4.116089 5.426874 3.773311 4.125726 4.566161 35 H 2.479028 3.954298 2.704488 2.671106 3.784518 36 C 4.995435 5.630325 3.773830 4.474282 3.975317 37 H 4.505333 4.425257 2.708701 3.536490 2.323996 38 C 5.021207 6.063482 4.281287 4.831288 4.795409 39 H 4.608745 6.117282 4.631069 4.856823 5.517400 40 H 5.954895 6.437092 4.633912 5.378344 4.638798 31 32 33 34 35 31 C 0.000000 32 C 1.403026 0.000000 33 C 1.402568 2.418912 0.000000 34 C 2.427377 1.394375 2.792542 0.000000 35 H 2.150378 1.075941 3.394744 2.143096 0.000000 36 C 2.426732 2.791472 1.394368 2.418910 3.867382 37 H 2.152208 3.396239 1.076005 3.868469 4.287732 38 C 2.813315 2.426735 2.427371 1.402566 3.399079 39 H 3.398503 2.141470 3.868470 1.076005 2.461076 40 H 3.399080 3.867382 2.143095 3.394738 4.943272 36 37 38 39 40 36 C 0.000000 37 H 2.141470 0.000000 38 C 1.403024 3.398499 0.000000 39 H 3.396242 4.944355 2.152217 0.000000 40 H 1.075942 2.461084 2.150368 4.287731 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): 0.7059657 0.4777094 0.3307227 Leave Link 202 at Tue Nov 10 15:09:23 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:23 2009, MaxMem= 104857600 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= 556.344765232 ECS= 6.590027330 EG= 0.701884483 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.636677045 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 651.0765285533 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 Tue Nov 10 15:09:24 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:09:24 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:24 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498762974107194E-01 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498762974107194E-01 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 7.19D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.88D-05 MaxDP=2.76D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498790467793242E-01 Delta-E= -0.000002749369 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498790467793242E-01 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D+00 0.163D+01 Coeff: -0.633D+00 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.03D-04 DE=-2.75D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498797031234517E-01 Delta-E= -0.000000656344 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498797031234517E-01 IErMin= 3 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00-0.584D+00 0.139D+01 Coeff: 0.197D+00-0.584D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.52D-05 DE=-6.56D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498797157267745E-01 Delta-E= -0.000000012603 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498797157267745E-01 IErMin= 4 ErrMin= 8.23D-07 ErrMax= 8.23D-07 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-01 0.210D+00-0.568D+00 0.143D+01 Coeff: -0.694D-01 0.210D+00-0.568D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=3.40D-06 DE=-1.26D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498797161353650E-01 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498797161353650E-01 IErMin= 5 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01-0.593D-01 0.164D+00-0.574D+00 0.145D+01 Coeff: 0.197D-01-0.593D-01 0.164D+00-0.574D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=9.68D-07 DE=-4.09D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498797161579887E-01 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498797161579887E-01 IErMin= 6 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.142D-01-0.391D-01 0.147D+00-0.484D+00 0.137D+01 Coeff: -0.472D-02 0.142D-01-0.391D-01 0.147D+00-0.484D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.47D-07 DE=-2.26D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498797161610582E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.88D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498797161610582E-01 IErMin= 7 ErrMin= 4.88D-09 ErrMax= 4.88D-09 EMaxC= 1.00D-01 BMatC= 4.19D-15 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-03-0.299D-02 0.821D-02-0.310D-01 0.109D+00-0.412D+00 Coeff-Com: 0.133D+01 Coeff: 0.992D-03-0.299D-02 0.821D-02-0.310D-01 0.109D+00-0.412D+00 Coeff: 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=3.88D-08 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=2.91D-09 MaxDP=3.88D-08 DE=-3.07D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498797161611E-01 A.U. after 8 cycles Convg = 0.2912D-08 -V/T = 0.9997 KE=-1.436704150939D+02 PE=-1.099088320460D+03 EE= 5.916323272844D+02 Leave Link 502 at Tue Nov 10 15:09:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:09:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:09:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:09:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20856721D-02 1.32930042D-02-3.47010684D-02 Cartesian Forces: Max 0.016906465 RMS 0.005204925 Leave Link 716 at Tue Nov 10 15:09:25 2009, MaxMem= 104857600 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 Tue Nov 10 15:09:25 2009, MaxMem= 104857600 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 203.1989051506 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 Tue Nov 10 15:09:25 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:09:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:09:26 2009, MaxMem= 104857600 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= -231.084686750311 Leave Link 401 at Tue Nov 10 15:09:27 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:09:28 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774790 ITN= 1 MaxIt= 64 E= -230.7747899798 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747903694 DE=-3.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747904221 DE=-5.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747904331 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747904359 DE=-2.82D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747904368 ( 1) 0.9384195 ( 3)-0.1533084 ( 31)-0.1483617 ( 17) 0.1385303 ( 13)-0.1158093 ( 36)-0.1115834 ( 64)-0.1112837 ( 60)-0.0420350 ( 29)-0.0415827 ( 101)-0.0390865 ( 67) 0.0336814 ( 69)-0.0335467 ( 11)-0.0332327 ( 42) 0.0331953 ( 14)-0.0329016 ( 40)-0.0328255 ( 78) 0.0318232 ( 105) 0.0262827 ( 142) 0.0258347 ( 135) 0.0142920 ( 171) 0.0141567 ( 57) 0.0135050 ( 53)-0.0133236 ( 160) 0.0123494 ( 50) 0.0110980 ( 91)-0.0108976 ( 51)-0.0108933 ( 84) 0.0107214 ( 145)-0.0103253 ( 116)-0.0101399 ( 163)-0.0097884 ( 98) 0.0092867 ( 133) 0.0089426 ( 131)-0.0075234 ( 110) 0.0074768 ( 55) 0.0072403 ( 46)-0.0071615 ( 146) 0.0071082 ( 122) 0.0069760 ( 126)-0.0062246 ( 93) 0.0061828 ( 82)-0.0057636 ( 121) 0.0057423 ( 175)-0.0048582 ( 128)-0.0042216 ( 119) 0.0038985 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012378 ( 71) 0.0012218 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.670214D-07 0.189843D+01 3 0.407226D-08 0.491427D-09 0.189539D+01 4 0.463209D-07 -0.461824D-06 0.358118D-07 0.106005D+00 5 -0.454116D-08 0.819679D-08 -0.426597D-06 0.804003D-09 0.102851D+00 6 0.264604D-08 -0.234639D-08 -0.556995D-08 -0.563582D-08 0.783663D-07 6 6 0.384746D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:09:46 2009, MaxMem= 104857600 cpu: 17.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:09:46 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432949 TIMES. Leave Link 702 at Tue Nov 10 15:09:50 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:10:02 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.38873855D-02 2.04226078D-02-5.31541731D-02 Cartesian Forces: Max 0.012921486 RMS 0.002608536 Leave Link 716 at Tue Nov 10 15:10:02 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:02 2009, MaxMem= 104857600 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= 85.925361809 ECS= 2.332588410 EG= 0.202961714 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460911932 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 119.7453337672 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 Tue Nov 10 15:10:02 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392181360232371E-01 DIIS: error= 5.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392181360232371E-01 IErMin= 1 ErrMin= 5.68D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.41D-05 MaxDP=1.10D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392176626793059E-01 Delta-E= -0.000000473344 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392176626793059E-01 IErMin= 2 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D+00 0.179D+01 Coeff: -0.790D+00 0.179D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=9.61D-05 DE=-4.73D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392175133392954E-01 Delta-E= -0.000000149340 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392175133392954E-01 IErMin= 3 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D+00-0.694D+00 0.142D+01 Coeff: 0.270D+00-0.694D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.30D-05 DE=-1.49D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392175107553356E-01 Delta-E= -0.000000002584 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392175107553356E-01 IErMin= 4 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.295D+00-0.655D+00 0.147D+01 Coeff: -0.114D+00 0.295D+00-0.655D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=1.72D-06 DE=-2.58D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392175107009081E-01 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392175107009081E-01 IErMin= 5 ErrMin= 7.39D-08 ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01-0.755D-01 0.169D+00-0.474D+00 0.135D+01 Coeff: 0.292D-01-0.755D-01 0.169D+00-0.474D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.04D-08 MaxDP=3.09D-07 DE=-5.44D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392175106991033E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392175106991033E-01 IErMin= 6 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.698D-02-0.157D-01 0.576D-01-0.330D+00 0.128D+01 Coeff: -0.270D-02 0.698D-02-0.157D-01 0.576D-01-0.330D+00 0.128D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=9.69D-08 DE=-1.80D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392175106989328E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.07D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392175106989328E-01 IErMin= 7 ErrMin= 4.07D-09 ErrMax= 4.07D-09 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 1.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.111D-02-0.235D-02 0.916D-03 0.637D-01-0.518D+00 Coeff-Com: 0.145D+01 Coeff: -0.431D-03 0.111D-02-0.235D-02 0.916D-03 0.637D-01-0.518D+00 Coeff: 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=4.37D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=5.95D-09 MaxDP=4.37D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392175106989E-01 A.U. after 8 cycles Convg = 0.5946D-08 -V/T = 1.0008 KE=-4.958735493776D+01 PE=-1.690006250943D+02 EE= 9.888186377555D+01 Leave Link 502 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90016280D-02 2.34967748D-02-6.11469273D-02 Cartesian Forces: Max 0.027881700 RMS 0.007172969 Leave Link 716 at Tue Nov 10 15:10:03 2009, MaxMem= 104857600 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: 0.039217510699 ONIOM: gridpoint 2 method: high system: model energy: -230.774790436754 ONIOM: gridpoint 3 method: low system: real energy: -0.049879716161 ONIOM: extrapolated energy = -230.863887663614 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69714296D-02 1.02188373D-02-2.67083142D-02 ONIOM: Dipole moment (Debye): X= 0.0431 Y= 0.0260 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:10:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69714296D-02 1.02188373D-02-2.67083142D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010198 -0.000002892 -0.000002060 2 1 -0.000000060 -0.000000413 -0.000002544 3 1 0.000002394 -0.000003427 -0.000002694 4 6 -0.000003166 0.000006848 -0.000009086 5 1 0.000003784 -0.000004444 -0.000001227 6 1 0.000005435 0.000001667 0.000002156 7 6 -0.000001900 -0.000003680 0.000007374 8 1 -0.000000931 0.000002084 -0.000000460 9 1 -0.000003221 -0.000001843 -0.000000135 10 6 -0.000013172 -0.000006202 -0.000010909 11 1 0.000003552 0.000004356 0.000012879 12 1 -0.000000193 0.000000486 0.000004957 13 6 0.000012578 0.000001613 -0.000003388 14 1 0.000001932 -0.000001509 0.000004825 15 1 0.000000886 -0.000001575 0.000003616 16 6 -0.000009064 0.000003212 0.000016749 17 1 0.000008069 -0.000001657 -0.000006096 18 1 0.000001661 -0.000006183 -0.000001049 19 6 -0.000011389 0.000000355 -0.000015003 20 1 -0.000001490 -0.000001393 -0.000008467 21 1 -0.000001459 0.000000479 0.000000304 22 6 0.000007146 0.000006306 0.000005070 23 1 0.000000751 -0.000001726 -0.000000849 24 1 -0.000000531 -0.000001630 -0.000001226 25 6 -0.000012624 0.000007782 0.000010581 26 1 0.000004448 -0.000003522 -0.000002361 27 1 -0.000003398 -0.000003403 -0.000000920 28 6 -0.000001455 -0.000008081 -0.000012534 29 1 -0.000003054 0.000001979 -0.000002845 30 1 0.000001320 0.000006330 0.000001326 31 6 0.000009269 -0.000002026 0.000004464 32 6 0.000000423 0.000002800 0.000000858 33 6 0.000001131 0.000000450 -0.000000273 34 6 0.000002304 0.000000358 0.000003611 35 1 -0.000000396 0.000000446 0.000000736 36 6 0.000003713 0.000001045 -0.000002089 37 1 0.000000264 0.000000832 -0.000001301 38 6 0.000006303 0.000005230 0.000006606 39 1 -0.000000654 0.000000194 0.000000948 40 1 0.000000993 0.000000755 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016749 RMS 0.000005211 Leave Link 716 at Tue Nov 10 15:10:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019405 RMS 0.000003532 Search for a local minimum. Step number 40 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35321D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.50D-08 DEPred=-5.90D-08 R= 4.24D-01 Trust test= 4.24D-01 RLast= 7.13D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00061 0.00104 0.00233 0.00247 0.00301 Eigenvalues --- 0.00495 0.00669 0.01252 0.01596 0.01695 Eigenvalues --- 0.01816 0.01889 0.01956 0.02089 0.02294 Eigenvalues --- 0.02410 0.02458 0.02681 0.03302 0.03550 Eigenvalues --- 0.03626 0.03768 0.03914 0.03978 0.04384 Eigenvalues --- 0.04577 0.04699 0.04767 0.04860 0.04883 Eigenvalues --- 0.04939 0.04994 0.05099 0.05351 0.06059 Eigenvalues --- 0.06328 0.06444 0.07215 0.08098 0.08173 Eigenvalues --- 0.08225 0.08399 0.08506 0.08652 0.08802 Eigenvalues --- 0.09016 0.09385 0.09571 0.09613 0.09803 Eigenvalues --- 0.11861 0.12011 0.12208 0.12431 0.12549 Eigenvalues --- 0.12853 0.13821 0.14144 0.15840 0.15974 Eigenvalues --- 0.16000 0.16034 0.16147 0.19287 0.20773 Eigenvalues --- 0.21365 0.21920 0.22392 0.23035 0.23734 Eigenvalues --- 0.24170 0.24440 0.25703 0.28226 0.28523 Eigenvalues --- 0.29159 0.30630 0.30806 0.32180 0.34068 Eigenvalues --- 0.36125 0.36459 0.36725 0.36876 0.37010 Eigenvalues --- 0.37137 0.37161 0.37203 0.37211 0.37222 Eigenvalues --- 0.37229 0.37234 0.37238 0.37240 0.37262 Eigenvalues --- 0.37294 0.37320 0.37396 0.37618 0.37707 Eigenvalues --- 0.37933 0.38073 0.38859 0.39557 0.40696 Eigenvalues --- 0.41784 0.43897 0.46216 0.46860 0.48626 Eigenvalues --- 0.49928 0.51847 0.53995 0.563081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.78338 0.06977 0.11104 -0.15803 0.19383 Iteration 1 RMS(Cart)= 0.00045576 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12403 0.00000 0.00001 0.00000 0.00000 2.12403 R2 2.12544 0.00000 -0.00001 0.00000 -0.00001 2.12543 R3 2.87794 0.00000 0.00000 0.00002 0.00002 2.87796 R4 2.78497 0.00001 0.00002 0.00001 0.00003 2.78500 R5 2.12065 0.00000 -0.00001 -0.00001 -0.00001 2.12064 R6 2.12125 -0.00001 -0.00001 -0.00001 -0.00001 2.12124 R7 2.86954 -0.00001 0.00000 -0.00001 -0.00001 2.86953 R8 2.12103 0.00000 0.00000 0.00000 -0.00001 2.12103 R9 2.11954 0.00000 0.00000 0.00000 0.00000 2.11955 R10 2.86454 0.00000 0.00000 -0.00001 -0.00001 2.86453 R11 2.12530 0.00001 0.00002 0.00002 0.00004 2.12534 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86549 0.00001 0.00001 0.00003 0.00004 2.86552 R14 2.11929 0.00000 -0.00001 0.00000 -0.00002 2.11928 R15 2.12004 0.00000 0.00000 0.00000 0.00000 2.12004 R16 2.87074 -0.00001 -0.00001 0.00001 0.00000 2.87073 R17 2.11924 0.00001 0.00000 0.00002 0.00002 2.11926 R18 2.12007 -0.00001 -0.00001 -0.00001 -0.00002 2.12005 R19 2.86553 -0.00002 -0.00002 -0.00002 -0.00004 2.86549 R20 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86450 0.00001 0.00001 0.00002 0.00003 2.86453 R23 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R24 2.12104 0.00000 -0.00001 0.00000 0.00000 2.12103 R25 2.86953 0.00000 0.00000 0.00000 0.00000 2.86953 R26 2.12061 0.00000 0.00000 0.00001 0.00001 2.12063 R27 2.12123 0.00000 0.00000 0.00000 -0.00001 2.12123 R28 2.87800 -0.00001 -0.00001 -0.00003 -0.00004 2.87796 R29 2.12543 0.00000 0.00000 -0.00001 -0.00001 2.12542 R30 2.12400 0.00001 0.00000 0.00001 0.00001 2.12402 R31 2.78503 -0.00002 -0.00003 0.00001 -0.00002 2.78501 R32 2.65133 -0.00001 0.00000 0.00000 0.00000 2.65133 R33 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R34 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63498 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63497 0.00000 0.00000 0.00000 0.00000 2.63497 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65046 0.00000 0.00001 0.00000 0.00000 2.65047 R39 2.03336 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86711 0.00000 0.00000 0.00000 -0.00001 1.86710 A2 1.89921 0.00000 -0.00002 -0.00001 -0.00002 1.89918 A3 1.92194 0.00000 0.00000 0.00000 0.00000 1.92194 A4 1.89127 0.00000 0.00001 0.00002 0.00003 1.89130 A5 1.91280 0.00000 0.00001 0.00001 0.00002 1.91282 A6 1.96851 0.00000 0.00001 -0.00002 -0.00002 1.96849 A7 1.90265 0.00000 0.00001 0.00000 0.00001 1.90266 A8 1.88032 0.00000 0.00001 0.00002 0.00003 1.88035 A9 1.98819 0.00000 -0.00003 -0.00002 -0.00004 1.98815 A10 1.87047 0.00000 0.00000 0.00001 0.00001 1.87048 A11 1.91380 0.00000 0.00000 -0.00001 -0.00001 1.91379 A12 1.90460 0.00000 0.00001 0.00000 0.00000 1.90461 A13 1.91095 0.00000 0.00000 0.00001 0.00001 1.91096 A14 1.91029 0.00000 0.00000 -0.00001 -0.00001 1.91028 A15 1.95356 0.00000 -0.00002 -0.00001 -0.00003 1.95353 A16 1.87088 0.00000 0.00000 0.00000 0.00000 1.87089 A17 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A18 1.90428 0.00000 0.00001 0.00001 0.00003 1.90431 A19 1.89574 0.00000 -0.00001 0.00002 0.00000 1.89575 A20 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A21 1.97075 0.00000 0.00002 0.00001 0.00003 1.97079 A22 1.86556 0.00000 -0.00002 -0.00002 -0.00004 1.86551 A23 1.90951 0.00000 0.00000 -0.00001 -0.00001 1.90950 A24 1.90901 0.00000 0.00000 0.00001 0.00001 1.90902 A25 1.90890 0.00000 0.00001 0.00001 0.00002 1.90892 A26 1.92340 0.00000 0.00001 -0.00002 -0.00001 1.92339 A27 1.94730 0.00001 0.00000 0.00001 0.00001 1.94731 A28 1.86689 0.00000 0.00001 0.00001 0.00002 1.86691 A29 1.90846 0.00000 -0.00001 0.00000 -0.00001 1.90845 A30 1.90710 0.00000 -0.00002 -0.00001 -0.00003 1.90707 A31 1.90848 0.00000 0.00002 -0.00001 0.00001 1.90850 A32 1.90707 0.00001 0.00002 0.00001 0.00003 1.90710 A33 1.94734 -0.00001 -0.00008 -0.00001 -0.00009 1.94725 A34 1.86689 0.00000 0.00002 0.00001 0.00003 1.86692 A35 1.90892 0.00000 0.00002 -0.00001 0.00001 1.90893 A36 1.92334 0.00000 0.00000 0.00001 0.00001 1.92335 A37 1.90952 0.00000 -0.00005 0.00000 -0.00005 1.90946 A38 1.90901 0.00000 0.00000 0.00000 0.00000 1.90900 A39 1.97077 -0.00001 -0.00001 -0.00002 -0.00003 1.97075 A40 1.86553 0.00000 0.00000 0.00000 0.00000 1.86553 A41 1.89569 0.00001 0.00004 0.00003 0.00008 1.89577 A42 1.91034 0.00000 0.00002 -0.00001 0.00001 1.91034 A43 1.90434 0.00000 -0.00001 -0.00002 -0.00003 1.90432 A44 1.91201 0.00000 0.00001 -0.00001 0.00000 1.91201 A45 1.95352 0.00001 0.00001 0.00003 0.00004 1.95357 A46 1.87086 0.00000 0.00001 0.00000 0.00001 1.87087 A47 1.91028 0.00000 -0.00001 -0.00001 -0.00003 1.91025 A48 1.91097 0.00000 -0.00001 0.00001 0.00000 1.91097 A49 1.91381 0.00000 -0.00002 0.00000 -0.00002 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3.00180 0.00000 0.00001 -0.00015 -0.00013 3.00166 D65 -1.23822 0.00000 0.00002 -0.00016 -0.00014 -1.23835 D66 0.88486 0.00000 0.00003 -0.00014 -0.00011 0.88475 D67 0.97088 0.00000 -0.00002 -0.00016 -0.00018 0.97070 D68 3.01405 0.00000 -0.00001 -0.00017 -0.00018 3.01387 D69 -1.14607 0.00000 0.00000 -0.00015 -0.00015 -1.14622 D70 0.43834 0.00000 0.00058 -0.00007 0.00051 0.43884 D71 2.48231 0.00000 0.00056 -0.00009 0.00047 2.48278 D72 -1.69898 0.00000 0.00055 -0.00010 0.00045 -1.69853 D73 -1.67518 0.00000 0.00059 -0.00006 0.00053 -1.67465 D74 0.36879 0.00000 0.00058 -0.00008 0.00050 0.36929 D75 2.47069 0.00000 0.00056 -0.00009 0.00048 2.47117 D76 2.56201 0.00000 0.00060 -0.00006 0.00053 2.56254 D77 -1.67720 0.00000 0.00058 -0.00008 0.00050 -1.67670 D78 0.42470 0.00000 0.00056 -0.00009 0.00048 0.42517 D79 3.08796 0.00000 0.00032 0.00005 0.00037 3.08833 D80 -1.17089 0.00000 0.00033 0.00004 0.00037 -1.17052 D81 0.96708 0.00000 0.00033 0.00005 0.00039 0.96747 D82 0.94450 0.00000 0.00031 0.00004 0.00035 0.94484 D83 2.96883 0.00000 0.00032 0.00003 0.00035 2.96918 D84 -1.17638 0.00000 0.00032 0.00004 0.00037 -1.17601 D85 -1.07979 0.00000 0.00031 0.00005 0.00036 -1.07943 D86 0.94455 0.00000 0.00032 0.00004 0.00036 0.94491 D87 3.08252 0.00000 0.00032 0.00005 0.00037 3.08290 D88 1.13653 0.00000 0.00004 -0.00006 -0.00002 1.13651 D89 -1.94439 0.00000 0.00008 -0.00006 0.00002 -1.94437 D90 -0.97206 0.00000 0.00004 -0.00006 -0.00002 -0.97208 D91 2.23021 0.00000 0.00008 -0.00006 0.00002 2.23023 D92 -3.02147 0.00000 0.00004 -0.00007 -0.00003 -3.02150 D93 0.18079 0.00000 0.00008 -0.00006 0.00001 0.18080 D94 -3.00873 0.00000 0.00007 -0.00003 0.00004 -3.00869 D95 0.08027 0.00000 0.00005 0.00000 0.00005 0.08031 D96 0.07297 0.00000 0.00003 -0.00003 0.00000 0.07297 D97 -3.12122 0.00000 0.00001 -0.00001 0.00000 -3.12121 D98 3.02048 0.00000 -0.00006 0.00001 -0.00006 3.02043 D99 -0.08106 0.00000 -0.00003 0.00001 -0.00003 -0.08109 D100 -0.06119 0.00000 -0.00003 0.00002 -0.00001 -0.06120 D101 3.12045 0.00000 0.00000 0.00001 0.00002 3.12047 D102 -0.01178 0.00000 -0.00001 0.00003 0.00002 -0.01176 D103 3.08997 0.00000 -0.00001 0.00001 0.00000 3.08998 D104 -3.10075 0.00000 0.00001 0.00000 0.00002 -3.10073 D105 0.00100 0.00000 0.00001 -0.00001 0.00000 0.00100 D106 -0.01182 0.00000 0.00000 0.00001 0.00001 -0.01182 D107 -3.10069 0.00000 0.00001 -0.00001 0.00000 -3.10069 D108 3.08985 0.00000 -0.00004 0.00001 -0.00002 3.08983 D109 0.00098 0.00000 -0.00002 0.00000 -0.00003 0.00095 D110 3.02060 0.00000 0.00000 -0.00005 -0.00005 3.02055 D111 -0.06123 0.00000 -0.00003 0.00000 -0.00003 -0.06126 D112 -0.08102 0.00000 0.00000 -0.00004 -0.00003 -0.08106 D113 3.12033 0.00000 -0.00002 0.00001 -0.00001 3.12032 D114 -3.00885 0.00000 0.00001 0.00003 0.00004 -3.00881 D115 0.07302 0.00000 0.00003 -0.00002 0.00001 0.07303 D116 0.08005 0.00000 -0.00001 0.00005 0.00004 0.08009 D117 -3.12127 0.00000 0.00002 0.00000 0.00002 -3.12125 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-5.150593D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 10 15:10:04 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.404129 1.544101 1.750835 2 1 0 -0.490166 0.472681 1.422189 3 1 0 -1.376010 1.814035 2.248432 4 6 0 -0.235236 2.423647 0.519064 5 1 0 -0.330843 3.499835 0.822366 6 1 0 -1.084401 2.199699 -0.180073 7 6 0 1.079302 2.213821 -0.211534 8 1 0 1.471047 1.185658 0.010271 9 1 0 0.904831 2.270582 -1.318042 10 6 0 2.116367 3.247367 0.180975 11 1 0 2.177412 3.286505 1.303315 12 1 0 1.781836 4.261460 -0.162718 13 6 0 3.490231 2.951055 -0.388301 14 1 0 3.584130 3.426076 -1.399854 15 1 0 3.619862 1.846025 -0.532245 16 6 0 4.593909 3.471578 0.516518 17 1 0 5.529190 3.618006 -0.084728 18 1 0 4.300934 4.477954 0.916514 19 6 0 4.875141 2.515511 1.659393 20 1 0 3.937070 1.948773 1.911887 21 1 0 5.635425 1.758157 1.332586 22 6 0 5.367316 3.218116 2.909150 23 1 0 6.376430 3.663827 2.706534 24 1 0 4.675129 4.064951 3.161211 25 6 0 5.461193 2.271131 4.092461 26 1 0 5.597217 1.219729 3.724556 27 1 0 6.369232 2.529939 4.699503 28 6 0 4.253927 2.320094 5.019550 29 1 0 4.394611 1.548384 5.825573 30 1 0 4.226543 3.322901 5.526463 31 6 0 2.983153 2.073222 4.315158 32 6 0 2.728200 0.824360 3.728796 33 6 0 2.045365 3.104526 4.159730 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 0.911116 2.913126 3.371626 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.701849 1.691764 2.713631 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.217016 3.722617 3.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124731 1.807381 0.000000 4 C 1.522953 2.164923 2.159561 0.000000 5 H 2.166177 3.090119 2.442940 1.122192 0.000000 6 H 2.149648 2.429599 2.476168 1.122510 1.806402 7 C 2.549507 2.857245 3.498545 1.518490 2.170552 8 H 2.583473 2.519565 3.675589 2.168615 3.043308 9 H 3.414551 3.561928 4.257981 2.167519 2.760308 10 C 3.423226 4.004186 4.304128 2.514529 2.542432 11 H 3.146522 3.879138 3.960836 2.679635 2.562844 12 H 3.977961 4.693482 4.666425 2.812643 2.452321 13 C 4.660629 5.026308 5.650263 3.870475 4.045675 14 H 5.419860 5.769433 6.364876 4.390292 4.502301 15 H 4.636391 4.753759 5.717685 4.037410 4.492008 16 C 5.497190 5.971721 6.433266 4.941539 4.934322 17 H 6.547874 6.956760 7.508644 5.917741 5.931001 18 H 5.607246 6.265186 6.410785 4.995496 4.734864 19 C 5.368677 5.745950 6.317905 5.236864 5.363934 20 H 4.362993 4.692448 5.325433 4.424206 4.669897 21 H 6.057802 6.259660 7.071217 5.964005 6.236195 22 C 6.119934 6.637662 6.919569 6.142660 6.074788 23 H 7.168164 7.680045 7.983227 7.073697 6.968823 24 H 5.843177 6.527548 6.520435 5.812616 5.554216 25 C 6.357184 6.766347 7.096247 6.726197 6.763943 26 H 6.325895 6.550970 7.152485 6.763291 6.983086 27 H 7.452847 7.875559 8.155307 7.817055 7.801532 28 C 5.743183 6.233807 6.295346 6.357490 6.326789 29 H 6.295348 6.663930 6.794599 7.096520 7.153332 30 H 6.233989 6.871402 6.664140 6.766843 6.552068 31 C 4.281285 4.795304 4.831236 4.989103 5.021692 32 C 3.773836 3.975172 4.473866 4.652101 4.996323 33 C 3.773291 4.566142 4.126044 4.349619 4.115900 34 C 2.496483 2.583094 3.272917 3.517512 4.045506 35 H 4.633919 4.638599 5.377752 5.510610 5.956053 36 C 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.631043 5.517399 4.857363 5.051749 4.608186 38 C 1.473760 2.138898 2.132806 2.495978 2.812909 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.704452 3.784640 2.672109 3.038211 2.477364 6 7 8 9 10 6 H 0.000000 7 C 2.163978 0.000000 8 H 2.755871 1.122399 0.000000 9 H 2.292823 1.121615 1.806122 0.000000 10 C 3.387164 1.515844 2.167076 2.160782 0.000000 11 H 3.744465 2.156679 2.566023 3.085948 1.124680 12 H 3.530789 2.165355 3.096300 2.463230 1.121794 13 C 4.640598 2.527318 2.711565 2.830504 1.516370 14 H 4.978659 3.025860 3.387188 2.918990 2.164552 15 H 4.730666 2.587001 2.312534 2.858167 2.175532 16 C 5.860557 3.803219 3.903074 4.291538 2.510194 17 H 6.764634 4.667903 4.732215 4.972053 3.443157 18 H 5.949351 4.096059 4.434946 4.625932 2.612986 19 C 6.244959 4.242615 4.009485 4.968749 3.214369 20 H 5.445588 3.570154 3.206206 4.441900 2.827961 21 H 6.902113 4.832203 4.406621 5.446735 3.990955 22 C 7.225311 5.397623 5.264532 6.219384 4.244109 23 H 8.132661 6.219100 6.121596 6.933739 4.969912 24 H 6.914878 5.266125 5.337124 6.123611 4.012171 25 C 7.816934 6.142363 5.810662 7.073470 5.238380 26 H 7.800672 6.073926 5.551788 6.967824 5.365128 27 H 8.914929 7.225065 6.912901 8.132514 6.246492 28 C 7.453075 6.119949 5.841595 7.168261 5.370364 29 H 8.155462 6.919591 6.518936 7.983192 6.319685 30 H 7.876057 6.637755 6.526020 7.680390 5.747416 31 C 6.063670 4.912775 4.648256 6.007604 4.384222 32 C 5.630874 4.491733 3.941877 5.557589 4.339624 33 C 5.426605 4.564492 4.607592 5.657054 3.981951 34 C 4.395670 3.552870 2.972985 4.603565 3.825096 35 H 6.437883 5.186668 4.472477 6.183386 5.065516 36 C 4.135896 3.654635 3.820521 4.733486 3.427040 37 H 6.116761 5.296769 5.484489 6.339861 4.514318 38 C 3.438345 2.995264 2.855865 4.078066 3.291673 39 H 4.426253 3.684526 2.859914 4.596782 4.272340 40 H 3.953304 3.853711 4.285228 4.821711 3.621929 11 12 13 14 15 11 H 0.000000 12 H 1.804514 0.000000 13 C 2.167391 2.164870 0.000000 14 H 3.050484 2.340221 1.121473 0.000000 15 H 2.743160 3.057648 1.121879 1.802937 0.000000 16 C 2.548089 2.998838 1.519127 2.166611 2.165893 17 H 3.642934 3.802996 2.166641 2.355770 2.643051 18 H 2.465463 2.749085 2.165919 2.643069 3.080554 19 C 2.828244 3.992113 2.510124 3.443085 2.612894 20 H 2.292658 3.781209 2.548548 3.643435 2.466771 21 H 3.780814 4.832454 2.997718 3.802104 2.747328 22 C 3.571955 4.835350 3.803676 4.668031 4.096270 23 H 4.443326 5.449777 4.291409 4.971508 4.625231 24 H 3.208792 4.411153 3.904329 4.733049 4.436084 25 C 4.426459 5.967045 4.942086 5.918006 4.995911 26 H 4.672155 6.238603 4.934822 5.931279 4.735244 27 H 5.447737 6.905329 5.861035 6.764763 5.949619 28 C 4.365348 6.061026 5.497835 6.548326 5.607959 29 H 5.328025 7.074391 6.434098 7.509287 6.411761 30 H 4.694171 6.262928 5.972006 6.956810 6.265554 31 C 3.345515 5.126688 4.811470 5.903622 4.894317 32 C 3.499783 5.277608 4.696169 5.814171 4.471614 33 C 2.865250 4.482355 4.774492 5.777557 5.106613 34 C 3.161367 4.767384 4.464159 5.518268 4.185535 35 H 4.331708 6.072044 5.159279 6.265834 4.757908 36 C 2.453738 3.881720 4.559641 5.493190 4.869930 37 H 3.406380 4.806817 5.285415 6.205614 5.781031 38 C 2.590266 4.005383 4.356933 5.313769 4.367415 39 H 3.846069 5.275957 4.782759 5.775156 4.274401 40 H 2.781752 3.773150 4.938380 5.730912 5.407509 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.121884 1.802945 0.000000 19 C 1.516351 2.164540 2.175492 0.000000 20 H 2.167355 3.050844 2.742247 1.124688 0.000000 21 H 2.164841 2.340748 3.057987 1.121794 1.804531 22 C 2.527270 3.024801 2.587463 1.515844 2.156703 23 H 2.830285 2.917372 2.859137 2.160787 3.085993 24 H 2.711659 3.386045 2.312847 2.167078 2.565882 25 C 3.870482 4.389488 4.037687 2.514557 2.679883 26 H 4.045857 4.501888 4.492381 2.542704 2.563857 27 H 4.640670 4.977793 4.731134 3.387445 3.744859 28 C 4.660344 5.418904 4.636106 3.422681 3.145766 29 H 5.650174 6.364138 5.717519 4.303870 3.960630 30 H 5.025596 5.767966 4.753032 4.003347 3.877781 31 C 4.356559 5.312970 4.366929 3.290642 2.588659 32 C 4.561509 5.494812 4.871465 3.428086 2.454960 33 C 4.461255 5.515081 4.182385 3.821813 3.157073 34 C 4.776111 5.779138 5.107904 3.982365 2.865577 35 H 4.941905 5.734297 5.410486 3.624902 2.785468 36 C 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.778274 5.770217 4.269426 4.268024 3.841005 38 C 4.810736 5.902918 4.893454 4.382504 3.342978 39 H 5.288485 6.208848 5.783583 4.515980 3.408382 40 H 5.154890 6.261387 4.753141 5.061233 4.326401 21 22 23 24 25 21 H 0.000000 22 C 2.165392 0.000000 23 H 2.463413 1.121616 0.000000 24 H 3.096343 1.122402 1.806116 0.000000 25 C 2.812545 1.518492 2.167500 2.168620 0.000000 26 H 2.452119 2.170551 2.759919 3.043500 1.122187 27 H 3.531325 2.163975 2.292963 2.755465 1.122504 28 C 3.977187 2.549483 3.414773 2.583672 1.522951 29 H 4.665893 3.498525 4.258064 3.675680 2.159545 30 H 4.692758 2.857038 3.562337 2.519183 2.164935 31 C 4.003692 2.995308 4.078238 2.856810 2.495885 32 C 3.881463 3.656066 4.734677 3.822841 3.113623 33 C 4.763820 3.551367 4.602469 2.972392 3.516668 34 C 4.481191 4.565601 5.657952 4.609946 4.349928 35 H 3.775011 3.856192 4.823831 4.288121 3.039565 36 C 5.273588 4.490503 5.556578 3.941925 4.651339 37 H 5.271785 3.681897 4.594741 2.857505 3.741910 38 C 5.123657 4.912693 6.007491 4.649656 4.988806 39 H 4.806763 5.298541 6.341341 5.487407 5.052375 40 H 6.067227 5.184770 6.181737 4.471739 5.509567 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166158 2.149646 0.000000 29 H 2.443061 2.476007 1.124723 0.000000 30 H 3.090137 2.429767 1.123981 1.807381 0.000000 31 C 2.812577 3.438290 1.473764 2.132843 2.138920 32 C 2.896134 4.136228 2.496219 2.774457 3.423353 33 C 4.044439 4.395148 2.496471 3.273464 2.583250 34 C 4.115806 5.426764 3.773292 4.125699 4.566168 35 H 2.478903 3.954085 2.704478 2.671075 3.784521 36 C 4.995167 5.630374 3.773821 4.474272 3.975335 37 H 4.505191 4.425410 2.708703 3.536487 2.324020 38 C 5.020897 6.063452 4.281275 4.831276 4.795424 39 H 4.608460 6.117127 4.631050 4.856795 5.517404 40 H 5.954619 6.437179 4.633899 5.378332 4.638810 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402566 2.418910 0.000000 34 C 2.427372 1.394371 2.792536 0.000000 35 H 2.150377 1.075940 3.394742 2.143091 0.000000 36 C 2.426732 2.791470 1.394368 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.813315 2.426736 2.427372 1.402567 3.399078 39 H 3.398497 2.141466 3.868464 1.076005 2.461069 40 H 3.399076 3.867381 2.143090 3.394738 4.943269 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.398497 0.000000 39 H 3.396238 4.944348 2.152215 0.000000 40 H 1.075942 2.461072 2.150373 4.287732 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): 0.7059682 0.4777107 0.3307241 Leave Link 202 at Tue Nov 10 15:10:04 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:05 2009, MaxMem= 104857600 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= 556.345678883 ECS= 6.590038258 EG= 0.701882802 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.637599943 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 651.0774514514 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 Tue Nov 10 15:10:05 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:10:05 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:06 2009, MaxMem= 104857600 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= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 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=-0.498789838604807E-01 DIIS: error= 7.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498789838604807E-01 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 7.48D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.03D-05 MaxDP=1.56D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498798083324346E-01 Delta-E= -0.000000824472 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498798083324346E-01 IErMin= 2 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D+00 0.163D+01 Coeff: -0.629D+00 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=1.15D-04 DE=-8.24D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498800051833541E-01 Delta-E= -0.000000196851 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498800051833541E-01 IErMin= 3 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.601D+00 0.140D+01 Coeff: 0.202D+00-0.601D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.49D-05 DE=-1.97D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498800091868361E-01 Delta-E= -0.000000004003 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498800091868361E-01 IErMin= 4 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-01 0.234D+00-0.617D+00 0.146D+01 Coeff: -0.774D-01 0.234D+00-0.617D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=2.04D-06 DE=-4.00D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498800093188265E-01 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498800093188265E-01 IErMin= 5 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01-0.623D-01 0.167D+00-0.550D+00 0.142D+01 Coeff: 0.206D-01-0.623D-01 0.167D+00-0.550D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=5.08D-07 DE=-1.32D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498800093257614E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498800093257614E-01 IErMin= 6 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.151D-01-0.405D-01 0.142D+00-0.481D+00 0.137D+01 Coeff: -0.500D-02 0.151D-01-0.405D-01 0.142D+00-0.481D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=7.70D-08 DE=-6.93D-12 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=8.02D-09 MaxDP=7.70D-08 DE=-6.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498800093258E-01 A.U. after 7 cycles Convg = 0.8015D-08 -V/T = 0.9997 KE=-1.436704543063D+02 PE=-1.099090103164D+03 EE= 5.916332260095D+02 Leave Link 502 at Tue Nov 10 15:10:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:10:06 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:10:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:10:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21175028D-02 1.32592500D-02-3.47200808D-02 Cartesian Forces: Max 0.016907902 RMS 0.005204536 Leave Link 716 at Tue Nov 10 15:10:06 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:06 2009, MaxMem= 104857600 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 203.1990107708 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 Tue Nov 10 15:10:07 2009, MaxMem= 104857600 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 15:10:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:10:07 2009, MaxMem= 104857600 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= -231.084686650171 Leave Link 401 at Tue Nov 10 15:10:08 2009, MaxMem= 104857600 cpu: 1.0 (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 Tue Nov 10 15:10:10 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774790 ITN= 1 MaxIt= 64 E= -230.7747894780 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747896100 DE=-1.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747896270 DE=-1.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747896305 DE=-3.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747896313 ( 1) 0.9384195 ( 3)-0.1533091 ( 31)-0.1483612 ( 17) 0.1385302 ( 13)-0.1158089 ( 36)-0.1115834 ( 64)-0.1112837 ( 60)-0.0420350 ( 29)-0.0415826 ( 101)-0.0390864 ( 67) 0.0336814 ( 69)-0.0335468 ( 11)-0.0332326 ( 42) 0.0331955 ( 14)-0.0329014 ( 40)-0.0328254 ( 78) 0.0318230 ( 105) 0.0262827 ( 142) 0.0258346 ( 135) 0.0142920 ( 171) 0.0141567 ( 57) 0.0135052 ( 53)-0.0133238 ( 160) 0.0123494 ( 50) 0.0110982 ( 91)-0.0108977 ( 51)-0.0108934 ( 84) 0.0107215 ( 145)-0.0103253 ( 116)-0.0101399 ( 163)-0.0097884 ( 98) 0.0092867 ( 133) 0.0089426 ( 131)-0.0075234 ( 110) 0.0074768 ( 55) 0.0072403 ( 46)-0.0071615 ( 146) 0.0071081 ( 122) 0.0069761 ( 126)-0.0062247 ( 93) 0.0061829 ( 82)-0.0057637 ( 121) 0.0057424 ( 175)-0.0048582 ( 128)-0.0042216 ( 119) 0.0038985 ( 158) 0.0018027 ( 162) 0.0017855 ( 70)-0.0012359 ( 71) 0.0012199 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 -0.366724D-07 0.189843D+01 3 -0.820334D-08 -0.154136D-08 0.189539D+01 4 -0.501017D-07 0.561888D-06 -0.628024D-07 0.106006D+00 5 -0.107002D-08 -0.490067D-07 0.350566D-06 -0.220002D-08 0.102851D+00 6 -0.106996D-07 -0.900907D-08 0.456395D-07 0.446185D-08 -0.333376D-07 6 6 0.384746D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 15:10:25 2009, MaxMem= 104857600 cpu: 14.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:10:25 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432952 TIMES. Leave Link 702 at Tue Nov 10 15:10:29 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue Nov 10 15:10:40 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39080263D-02 2.04090224D-02-5.31763691D-02 Cartesian Forces: Max 0.012923381 RMS 0.002608380 Leave Link 716 at Tue Nov 10 15:10:41 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:41 2009, MaxMem= 104857600 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= 85.925394273 ECS= 2.332590869 EG= 0.202961584 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460946725 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 119.7453685601 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 Tue Nov 10 15:10:41 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 15:10:41 2009, MaxMem= 104857600 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 Tue Nov 10 15:10:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 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= 0.392182384045725E-01 DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392182384045725E-01 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.42D-05 MaxDP=6.44D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392180721379702E-01 Delta-E= -0.000000166267 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392180721379702E-01 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D+00 0.177D+01 Coeff: -0.770D+00 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.56D-05 DE=-1.66D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392180205418953E-01 Delta-E= -0.000000051596 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392180205418953E-01 IErMin= 3 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 7.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00-0.703D+00 0.143D+01 Coeff: 0.269D+00-0.703D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=8.12D-06 DE=-5.16D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392180195411527E-01 Delta-E= -0.000000001001 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392180195411527E-01 IErMin= 4 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.284D+00-0.635D+00 0.146D+01 Coeff: -0.107D+00 0.284D+00-0.635D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=9.47D-07 DE=-1.00D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392180195209164E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392180195209164E-01 IErMin= 5 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-01-0.813D-01 0.183D+00-0.507D+00 0.137D+01 Coeff: 0.308D-01-0.813D-01 0.183D+00-0.507D+00 0.137D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=1.64D-07 DE=-2.02D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392180195202343E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.69D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392180195202343E-01 IErMin= 6 ErrMin= 7.69D-09 ErrMax= 7.69D-09 EMaxC= 1.00D-01 BMatC= 5.06D-15 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.158D-01-0.357D-01 0.108D+00-0.430D+00 0.135D+01 Coeff: -0.600D-02 0.158D-01-0.357D-01 0.108D+00-0.430D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=4.20D-08 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=9.29D-09 MaxDP=4.20D-08 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392180195202E-01 A.U. after 7 cycles Convg = 0.9290D-08 -V/T = 1.0008 KE=-4.958735720235D+01 PE=-1.690006875527D+02 EE= 9.888189421448D+01 Leave Link 502 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90144258D-02 2.34821205D-02-6.11774500D-02 Cartesian Forces: Max 0.027883301 RMS 0.007172632 Leave Link 716 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 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: 0.039218019520 ONIOM: gridpoint 2 method: high system: model energy: -230.774789631291 ONIOM: gridpoint 3 method: low system: real energy: -0.049880009326 ONIOM: extrapolated energy = -230.863887660137 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70111033D-02 1.01861519D-02-2.67189999D-02 ONIOM: Dipole moment (Debye): X= 0.0432 Y= 0.0259 Z= -0.0679 Tot= 0.0846 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70111033D-02 1.01861519D-02-2.67189999D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000222 0.000001843 -0.000001182 2 1 -0.000000199 0.000000279 -0.000000831 3 1 0.000002041 -0.000000340 -0.000001846 4 6 -0.000004714 -0.000000310 0.000003045 5 1 -0.000000243 -0.000001448 0.000000859 6 1 0.000001192 0.000000317 0.000002632 7 6 0.000002028 -0.000002865 0.000001105 8 1 0.000000392 0.000000091 -0.000000891 9 1 0.000000219 -0.000001134 0.000000393 10 6 0.000002705 -0.000000395 -0.000003777 11 1 0.000000811 0.000001323 0.000002281 12 1 0.000000394 0.000000261 0.000001731 13 6 -0.000001391 0.000001149 -0.000001113 14 1 0.000000329 -0.000000730 0.000000906 15 1 -0.000000405 -0.000000541 0.000000771 16 6 -0.000003226 0.000002816 0.000001448 17 1 0.000001098 -0.000000436 -0.000002153 18 1 0.000001068 -0.000001868 -0.000000928 19 6 0.000000127 -0.000000769 0.000006012 20 1 0.000000649 -0.000001868 -0.000000501 21 1 -0.000000228 -0.000000073 0.000002154 22 6 0.000002511 -0.000001352 -0.000000857 23 1 0.000000068 -0.000000527 -0.000000810 24 1 0.000000052 -0.000001929 -0.000000627 25 6 -0.000003756 0.000003659 -0.000003812 26 1 0.000000852 -0.000000464 -0.000001065 27 1 0.000000521 -0.000000688 -0.000000899 28 6 -0.000005162 -0.000003853 -0.000002586 29 1 -0.000001648 0.000000374 0.000000511 30 1 -0.000000835 0.000002351 0.000001004 31 6 0.000004014 0.000000672 0.000001030 32 6 0.000002340 0.000002132 -0.000000590 33 6 -0.000001056 -0.000000649 0.000001829 34 6 0.000001955 0.000001437 -0.000003145 35 1 0.000002719 0.000001778 -0.000003539 36 6 -0.000000838 -0.000000826 0.000001257 37 1 -0.000002611 -0.000001185 0.000004104 38 6 -0.000002068 0.000003070 -0.000001799 39 1 0.000002570 0.000001642 -0.000003807 40 1 -0.000002052 -0.000000944 0.000003688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006012 RMS 0.000001972 Leave Link 716 at Tue Nov 10 15:10:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013963 RMS 0.000003537 Search for a local minimum. Step number 41 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35373D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 3.48D-09 DEPred=-5.15D-09 R=-6.75D-01 Trust test=-6.75D-01 RLast= 3.81D-03 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00063 0.00160 0.00210 0.00232 0.00266 Eigenvalues --- 0.00428 0.00851 0.01502 0.01624 0.01658 Eigenvalues --- 0.01879 0.01886 0.01962 0.02188 0.02326 Eigenvalues --- 0.02421 0.02539 0.02709 0.03306 0.03518 Eigenvalues --- 0.03640 0.03910 0.03978 0.04369 0.04498 Eigenvalues --- 0.04614 0.04706 0.04751 0.04858 0.04924 Eigenvalues --- 0.04995 0.05011 0.05328 0.05839 0.06073 Eigenvalues --- 0.06334 0.06917 0.07262 0.07530 0.08182 Eigenvalues --- 0.08295 0.08380 0.08466 0.08586 0.08749 Eigenvalues --- 0.08911 0.09397 0.09413 0.09706 0.10022 Eigenvalues --- 0.11523 0.11891 0.12185 0.12390 0.12486 Eigenvalues --- 0.12829 0.13898 0.14283 0.15669 0.15966 Eigenvalues --- 0.15995 0.16028 0.16100 0.19424 0.20715 Eigenvalues --- 0.21204 0.21850 0.22366 0.23047 0.23517 Eigenvalues --- 0.24171 0.24413 0.27278 0.28269 0.28657 Eigenvalues --- 0.29430 0.29968 0.31036 0.33411 0.33924 Eigenvalues --- 0.35411 0.36619 0.36670 0.36885 0.37025 Eigenvalues --- 0.37119 0.37182 0.37204 0.37214 0.37225 Eigenvalues --- 0.37230 0.37234 0.37236 0.37248 0.37272 Eigenvalues --- 0.37302 0.37362 0.37428 0.37634 0.37750 Eigenvalues --- 0.37947 0.38473 0.38871 0.40367 0.41312 Eigenvalues --- 0.42531 0.43792 0.46108 0.46938 0.49020 Eigenvalues --- 0.49655 0.50705 0.52865 0.562051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.98690 0.63706 -0.86798 0.12793 0.11609 Iteration 1 RMS(Cart)= 0.00036051 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12543 0.00000 0.00000 -0.00001 -0.00001 2.12542 R3 2.87796 -0.00001 0.00000 -0.00002 -0.00001 2.87795 R4 2.78500 0.00000 -0.00002 0.00001 0.00000 2.78500 R5 2.12064 0.00000 0.00000 0.00000 -0.00001 2.12063 R6 2.12124 0.00000 0.00000 -0.00001 -0.00001 2.12123 R7 2.86953 0.00001 0.00000 0.00001 0.00001 2.86954 R8 2.12103 0.00000 0.00000 0.00000 0.00000 2.12102 R9 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R10 2.86453 0.00000 0.00000 0.00001 0.00000 2.86453 R11 2.12534 0.00000 0.00000 0.00001 0.00001 2.12534 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86552 0.00000 -0.00001 -0.00001 -0.00002 2.86550 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.12004 0.00000 0.00000 0.00000 0.00000 2.12005 R16 2.87073 0.00000 -0.00001 0.00000 -0.00001 2.87073 R17 2.11926 0.00000 0.00000 0.00001 0.00002 2.11928 R18 2.12005 0.00000 0.00000 0.00000 0.00000 2.12005 R19 2.86549 0.00000 0.00000 0.00001 0.00001 2.86550 R20 2.12535 0.00000 0.00000 0.00000 0.00000 2.12536 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86453 0.00000 -0.00001 0.00001 0.00000 2.86453 R23 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R24 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 R25 2.86953 -0.00001 -0.00001 0.00000 -0.00001 2.86953 R26 2.12063 0.00000 0.00000 0.00001 0.00001 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87796 0.00000 0.00000 0.00000 0.00000 2.87796 R29 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R30 2.12402 0.00000 0.00000 0.00001 0.00001 2.12402 R31 2.78501 -0.00001 0.00001 -0.00002 -0.00001 2.78500 R32 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R33 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R34 2.63498 0.00000 0.00000 0.00000 0.00000 2.63498 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63497 0.00000 0.00000 0.00000 0.00000 2.63497 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03323 A1 1.86710 0.00000 0.00000 0.00000 0.00000 1.86711 A2 1.89918 -0.00001 0.00001 -0.00001 0.00000 1.89918 A3 1.92194 0.00000 0.00000 0.00002 0.00002 1.92196 A4 1.89130 0.00001 0.00000 0.00001 0.00001 1.89131 A5 1.91282 0.00000 0.00000 0.00001 0.00002 1.91283 A6 1.96849 0.00000 -0.00002 -0.00003 -0.00005 1.96845 A7 1.90266 0.00000 0.00001 -0.00001 0.00000 1.90265 A8 1.88035 0.00000 0.00000 0.00001 0.00001 1.88036 A9 1.98815 -0.00001 -0.00001 -0.00002 -0.00003 1.98812 A10 1.87048 0.00000 0.00000 0.00001 0.00001 1.87048 A11 1.91379 0.00001 0.00000 0.00001 0.00001 1.91380 A12 1.90461 0.00000 0.00000 0.00001 0.00001 1.90462 A13 1.91096 0.00000 0.00000 0.00001 0.00001 1.91098 A14 1.91028 0.00000 -0.00001 0.00000 -0.00001 1.91027 A15 1.95353 0.00001 0.00000 0.00000 0.00000 1.95353 A16 1.87089 0.00000 0.00000 -0.00001 -0.00001 1.87088 A17 1.91201 0.00000 0.00000 0.00000 0.00000 1.91200 A18 1.90431 0.00000 0.00000 0.00001 0.00001 1.90432 A19 1.89575 0.00000 0.00002 0.00001 0.00002 1.89577 A20 1.91029 0.00000 0.00000 0.00001 0.00001 1.91031 A21 1.97079 0.00000 -0.00001 0.00002 0.00000 1.97079 A22 1.86551 0.00000 0.00000 -0.00001 -0.00001 1.86550 A23 1.90950 0.00000 -0.00001 -0.00002 -0.00003 1.90947 A24 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A25 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A26 1.92339 0.00000 0.00000 -0.00001 -0.00001 1.92338 A27 1.94731 0.00000 -0.00001 -0.00001 -0.00002 1.94729 A28 1.86691 0.00000 0.00000 0.00001 0.00000 1.86691 A29 1.90845 0.00000 0.00000 0.00001 0.00001 1.90846 A30 1.90707 0.00000 0.00002 0.00000 0.00002 1.90709 A31 1.90850 0.00000 -0.00002 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0.00001 0.00000 0.00001 1.90461 A51 1.98812 0.00001 0.00000 0.00000 0.00000 1.98813 A52 1.87053 0.00000 -0.00001 -0.00001 -0.00002 1.87051 A53 1.90264 0.00000 0.00001 0.00000 0.00001 1.90265 A54 1.88036 0.00000 0.00000 0.00000 0.00000 1.88036 A55 1.89129 0.00000 -0.00001 0.00002 0.00001 1.89131 A56 1.89921 0.00001 0.00000 0.00000 -0.00001 1.89920 A57 1.96838 0.00000 0.00002 -0.00001 0.00001 1.96839 A58 1.86712 0.00000 0.00000 0.00001 0.00000 1.86712 A59 1.91287 0.00000 0.00000 -0.00001 -0.00001 1.91286 A60 1.92197 0.00000 0.00000 -0.00001 -0.00001 1.92196 A61 2.10081 -0.00001 0.00000 0.00000 0.00000 2.10081 A62 2.10171 0.00000 0.00000 0.00000 0.00000 2.10171 A63 2.07909 0.00000 0.00000 0.00001 0.00000 2.07910 A64 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A65 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A66 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A67 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A68 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A69 2.08805 0.00000 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0.00018 0.00003 0.00021 0.17939 D11 -3.02295 0.00001 0.00014 -0.00001 0.00013 -3.02282 D12 2.22853 0.00000 0.00019 0.00005 0.00024 2.22876 D13 -0.97360 0.00001 0.00015 0.00001 0.00015 -0.97345 D14 -1.94603 0.00001 0.00018 0.00005 0.00023 -1.94580 D15 1.13503 0.00001 0.00014 0.00001 0.00014 1.13518 D16 0.42418 0.00000 0.00024 -0.00002 0.00022 0.42441 D17 2.47021 0.00000 0.00024 -0.00002 0.00022 2.47043 D18 -1.69949 0.00000 0.00024 -0.00002 0.00022 -1.69927 D19 2.56160 0.00000 0.00025 -0.00004 0.00021 2.56180 D20 -1.67556 0.00000 0.00024 -0.00005 0.00020 -1.67536 D21 0.43792 0.00000 0.00024 -0.00004 0.00020 0.43812 D22 -1.67771 0.00000 0.00025 -0.00002 0.00023 -1.67748 D23 0.36832 0.00000 0.00025 -0.00003 0.00022 0.36854 D24 2.48180 0.00000 0.00024 -0.00002 0.00022 2.48202 D25 0.88432 0.00000 -0.00001 0.00009 0.00008 0.88440 D26 -1.14658 0.00000 -0.00002 0.00010 0.00008 -1.14650 D27 3.00559 0.00000 -0.00001 0.00008 0.00006 3.00565 D28 -1.23875 0.00000 -0.00002 0.00009 0.00007 -1.23869 D29 3.01353 0.00000 -0.00003 0.00009 0.00006 3.01359 D30 0.88251 0.00000 -0.00002 0.00007 0.00005 0.88256 D31 3.00125 0.00000 -0.00002 0.00009 0.00007 3.00133 D32 0.97035 0.00000 -0.00003 0.00010 0.00007 0.97042 D33 -1.16067 0.00000 -0.00002 0.00008 0.00006 -1.16061 D34 1.55164 0.00000 -0.00052 -0.00001 -0.00053 1.55111 D35 -0.49600 0.00000 -0.00052 -0.00001 -0.00053 -0.49653 D36 -2.61784 0.00000 -0.00053 0.00000 -0.00053 -2.61837 D37 -2.61807 0.00000 -0.00052 -0.00001 -0.00052 -2.61859 D38 1.61748 0.00000 -0.00051 -0.00001 -0.00052 1.61695 D39 -0.50436 0.00000 -0.00052 0.00000 -0.00052 -0.50488 D40 -0.58009 0.00000 -0.00052 -0.00003 -0.00055 -0.58064 D41 -2.62773 0.00000 -0.00051 -0.00004 -0.00055 -2.62828 D42 1.53361 0.00000 -0.00052 -0.00003 -0.00055 1.53306 D43 -2.74565 0.00000 0.00000 0.00000 0.00000 -2.74564 D44 -0.70764 0.00000 -0.00004 0.00000 -0.00004 -0.70768 D45 1.42356 0.00000 0.00000 0.00001 0.00001 1.42356 D46 -0.63167 0.00000 -0.00001 0.00001 0.00000 -0.63167 D47 1.40634 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-0.00009 -1.23844 D66 0.88475 0.00000 -0.00003 -0.00007 -0.00009 0.88465 D67 0.97070 0.00000 -0.00001 -0.00005 -0.00006 0.97064 D68 3.01387 0.00000 -0.00001 -0.00005 -0.00006 3.01380 D69 -1.14622 0.00000 -0.00001 -0.00006 -0.00007 -1.14629 D70 0.43884 0.00000 -0.00026 -0.00003 -0.00029 0.43855 D71 2.48278 0.00000 -0.00027 -0.00004 -0.00031 2.48247 D72 -1.69853 0.00000 -0.00027 -0.00003 -0.00030 -1.69883 D73 -1.67465 0.00000 -0.00026 -0.00004 -0.00030 -1.67494 D74 0.36929 0.00000 -0.00027 -0.00005 -0.00032 0.36897 D75 2.47117 0.00000 -0.00027 -0.00004 -0.00031 2.47086 D76 2.56254 0.00000 -0.00027 -0.00004 -0.00031 2.56223 D77 -1.67670 0.00000 -0.00028 -0.00005 -0.00033 -1.67704 D78 0.42517 0.00000 -0.00028 -0.00005 -0.00032 0.42485 D79 3.08833 -0.00001 -0.00013 -0.00001 -0.00013 3.08819 D80 -1.17052 0.00000 -0.00014 0.00001 -0.00013 -1.17065 D81 0.96747 0.00000 -0.00013 -0.00001 -0.00014 0.96733 D82 0.94484 0.00000 -0.00013 -0.00001 -0.00014 0.94471 D83 2.96918 0.00000 -0.00014 0.00001 -0.00013 2.96905 D84 -1.17601 0.00000 -0.00014 -0.00001 -0.00015 -1.17616 D85 -1.07943 0.00000 -0.00012 0.00000 -0.00012 -1.07956 D86 0.94491 0.00000 -0.00013 0.00001 -0.00012 0.94479 D87 3.08290 0.00000 -0.00012 -0.00001 -0.00013 3.08276 D88 1.13651 -0.00001 -0.00020 -0.00002 -0.00022 1.13628 D89 -1.94437 -0.00001 -0.00023 0.00001 -0.00021 -1.94459 D90 -0.97208 -0.00001 -0.00021 -0.00003 -0.00024 -0.97232 D91 2.23023 -0.00001 -0.00023 0.00000 -0.00024 2.22999 D92 -3.02150 -0.00001 -0.00020 -0.00003 -0.00024 -3.02174 D93 0.18080 -0.00001 -0.00023 0.00000 -0.00023 0.18058 D94 -3.00869 0.00000 -0.00002 -0.00002 -0.00004 -3.00873 D95 0.08031 0.00000 -0.00003 0.00000 -0.00003 0.08028 D96 0.07297 0.00000 0.00000 -0.00006 -0.00005 0.07292 D97 -3.12121 0.00000 -0.00001 -0.00003 -0.00004 -3.12125 D98 3.02043 0.00000 0.00002 0.00002 0.00004 3.02047 D99 -0.08109 0.00000 0.00000 -0.00001 -0.00001 -0.08110 D100 -0.06120 0.00000 -0.00001 0.00005 0.00005 -0.06116 D101 3.12047 0.00000 -0.00002 0.00002 0.00000 3.12047 D102 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D103 3.08998 0.00000 -0.00003 0.00002 -0.00001 3.08996 D104 -3.10073 0.00000 0.00001 -0.00002 -0.00001 -3.10074 D105 0.00100 0.00000 -0.00002 0.00000 -0.00002 0.00098 D106 -0.01182 0.00000 0.00000 0.00001 0.00001 -0.01181 D107 -3.10069 0.00000 0.00000 -0.00002 -0.00002 -3.10072 D108 3.08983 0.00000 0.00002 0.00004 0.00006 3.08988 D109 0.00095 0.00000 0.00001 0.00001 0.00002 0.00097 D110 3.02055 0.00000 -0.00005 0.00002 -0.00003 3.02052 D111 -0.06126 0.00000 -0.00001 0.00006 0.00005 -0.06120 D112 -0.08106 0.00000 -0.00001 0.00000 -0.00001 -0.08107 D113 3.12032 0.00000 0.00003 0.00004 0.00007 3.12039 D114 -3.00881 0.00000 0.00004 -0.00002 0.00002 -3.00879 D115 0.07303 0.00000 0.00000 -0.00006 -0.00006 0.07297 D116 0.08009 0.00000 0.00005 0.00001 0.00006 0.08015 D117 -3.12125 0.00000 0.00001 -0.00004 -0.00003 -3.12128 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.556185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1247 -DE/DX = 0.0 ! ! R3 R(1,4) 1.523 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4738 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1222 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5185 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5158 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1247 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5164 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1215 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1219 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5191 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1215 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1219 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5164 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1247 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5158 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1216 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1224 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5185 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1222 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1225 -DE/DX = 0.0 ! ! R28 R(25,28) 1.523 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1247 -DE/DX = 0.0 ! ! R30 R(28,30) 1.124 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4738 -DE/DX = 0.0 ! ! R32 R(31,32) 1.403 -DE/DX = 0.0 ! ! R33 R(31,33) 1.4026 -DE/DX = 0.0 ! ! R34 R(32,34) 1.3944 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0759 -DE/DX = 0.0 ! ! R36 R(33,36) 1.3944 -DE/DX = 0.0 ! ! R37 R(33,37) 1.076 -DE/DX = 0.0 ! ! R38 R(34,38) 1.4026 -DE/DX = 0.0 ! ! R39 R(34,39) 1.076 -DE/DX = 0.0 ! ! R40 R(36,38) 1.403 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.9771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8152 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.1189 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3637 -DE/DX = 0.0 ! ! A5 A(3,1,38) 109.5962 -DE/DX = 0.0 ! ! A6 A(4,1,38) 112.7864 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0142 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.7364 -DE/DX = 0.0 ! ! A9 A(1,4,7) 113.9127 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1704 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6522 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.126 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.4902 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.451 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.9292 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1938 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5498 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.109 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6182 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.4518 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.9177 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.886 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.4061 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3789 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.3728 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.2021 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.5727 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.9659 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.3461 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.2672 -DE/DX = 0.0 ! ! A31 A(13,16,17) 109.3488 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.2688 -DE/DX = 0.0 ! ! A33 A(13,16,19) 111.569 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.9667 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.3736 -DE/DX = 0.0 ! ! A36 A(18,16,19) 110.2 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.4042 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.3779 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.9155 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.887 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.6196 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.4547 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1094 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.5498 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.931 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1931 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.4492 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.4903 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.6523 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.1259 -DE/DX = 0.0 ! ! A51 A(22,25,28) 113.911 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.1733 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.0131 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.7366 -DE/DX = 0.0 ! ! A55 A(25,28,29) 108.3631 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.8166 -DE/DX = 0.0 ! ! A57 A(25,28,31) 112.7799 -DE/DX = 0.0 ! ! A58 A(29,28,30) 106.9781 -DE/DX = 0.0 ! ! A59 A(29,28,31) 109.5994 -DE/DX = 0.0 ! ! A60 A(30,28,31) 110.1208 -DE/DX = 0.0 ! ! A61 A(28,31,32) 120.3674 -DE/DX = 0.0 ! ! A62 A(28,31,33) 120.4193 -DE/DX = 0.0 ! ! A63 A(32,31,33) 119.1233 -DE/DX = 0.0 ! ! A64 A(31,32,34) 120.3905 -DE/DX = 0.0 ! ! A65 A(31,32,35) 119.7467 -DE/DX = 0.0 ! ! A66 A(34,32,35) 119.7944 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.3708 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.9531 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.6366 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.3709 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.6362 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.9535 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.3908 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.7943 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.7463 -DE/DX = 0.0 ! ! A76 A(1,38,34) 120.4205 -DE/DX = 0.0 ! ! A77 A(1,38,36) 120.367 -DE/DX = 0.0 ! ! A78 A(34,38,36) 119.1231 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 170.0964 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 54.1167 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -67.0893 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 54.1119 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -61.8678 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 176.9262 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -67.4049 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 176.6154 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 55.4095 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 10.266 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -173.2023 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 127.6851 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -55.7831 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -111.499 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 65.0327 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 24.3039 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 141.5327 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -97.3737 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 146.7688 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -96.0025 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 25.0911 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -96.1257 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 21.1031 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 142.1967 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 50.6679 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -65.6943 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 172.2076 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -70.9754 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 172.6624 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 50.5642 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 171.9591 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 55.5969 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -66.5013 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 88.9023 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -28.4189 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -149.9912 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -150.0043 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 92.6745 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -28.8978 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -33.2368 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -150.558 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 87.8697 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -157.3139 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -40.5448 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 81.5637 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -36.1919 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 80.5772 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -157.3143 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 80.5737 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -162.6572 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -40.5487 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -29.0164 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 87.7506 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -150.1088 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -150.1244 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -33.3574 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 88.7832 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 92.5542 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -150.6788 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -28.5382 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -66.4805 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 50.5843 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 172.229 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 171.9827 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -70.9525 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 50.6922 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 55.6169 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 172.6818 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -65.6735 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 25.1439 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 142.2529 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -97.3184 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -95.9502 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 21.1588 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 141.5875 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 146.8229 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -96.0681 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 24.3606 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 176.948 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -67.0658 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 55.432 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 54.1356 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 170.1218 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -67.3805 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -61.8471 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 54.1391 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 176.6369 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 65.117 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -111.4044 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -55.6959 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 127.7827 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -173.1194 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 10.3593 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -172.385 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 4.6016 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 4.1811 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -178.8323 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 173.0577 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -4.6461 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -3.5066 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 178.7896 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -0.6737 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 177.0425 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -177.6589 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 0.0574 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -0.677 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -177.6565 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 177.034 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 0.0545 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 173.0647 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -3.5098 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -4.6443 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 178.7812 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -172.3921 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 4.1843 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 4.5889 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -178.8347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 23 0.841 Angstoms. Leave Link 103 at Tue Nov 10 15:10:43 2009, MaxMem= 104857600 cpu: 0.2 (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 -0.404129 1.544101 1.750835 2 1 0 -0.490166 0.472681 1.422189 3 1 0 -1.376010 1.814035 2.248432 4 6 0 -0.235236 2.423647 0.519064 5 1 0 -0.330843 3.499835 0.822366 6 1 0 -1.084401 2.199699 -0.180073 7 6 0 1.079302 2.213821 -0.211534 8 1 0 1.471047 1.185658 0.010271 9 1 0 0.904831 2.270582 -1.318042 10 6 0 2.116367 3.247367 0.180975 11 1 0 2.177412 3.286505 1.303315 12 1 0 1.781836 4.261460 -0.162718 13 6 0 3.490231 2.951055 -0.388301 14 1 0 3.584130 3.426076 -1.399854 15 1 0 3.619862 1.846025 -0.532245 16 6 0 4.593909 3.471578 0.516518 17 1 0 5.529190 3.618006 -0.084728 18 1 0 4.300934 4.477954 0.916514 19 6 0 4.875141 2.515511 1.659393 20 1 0 3.937070 1.948773 1.911887 21 1 0 5.635425 1.758157 1.332586 22 6 0 5.367316 3.218116 2.909150 23 1 0 6.376430 3.663827 2.706534 24 1 0 4.675129 4.064951 3.161211 25 6 0 5.461193 2.271131 4.092461 26 1 0 5.597217 1.219729 3.724556 27 1 0 6.369232 2.529939 4.699503 28 6 0 4.253927 2.320094 5.019550 29 1 0 4.394611 1.548384 5.825573 30 1 0 4.226543 3.322901 5.526463 31 6 0 2.983153 2.073222 4.315158 32 6 0 2.728200 0.824360 3.728796 33 6 0 2.045365 3.104526 4.159730 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 0.911116 2.913126 3.371626 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.701849 1.691764 2.713631 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.217016 3.722617 3.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124731 1.807381 0.000000 4 C 1.522953 2.164923 2.159561 0.000000 5 H 2.166177 3.090119 2.442940 1.122192 0.000000 6 H 2.149648 2.429599 2.476168 1.122510 1.806402 7 C 2.549507 2.857245 3.498545 1.518490 2.170552 8 H 2.583473 2.519565 3.675589 2.168615 3.043308 9 H 3.414551 3.561928 4.257981 2.167519 2.760308 10 C 3.423226 4.004186 4.304128 2.514529 2.542432 11 H 3.146522 3.879138 3.960836 2.679635 2.562844 12 H 3.977961 4.693482 4.666425 2.812643 2.452321 13 C 4.660629 5.026308 5.650263 3.870475 4.045675 14 H 5.419860 5.769433 6.364876 4.390292 4.502301 15 H 4.636391 4.753759 5.717685 4.037410 4.492008 16 C 5.497190 5.971721 6.433266 4.941539 4.934322 17 H 6.547874 6.956760 7.508644 5.917741 5.931001 18 H 5.607246 6.265186 6.410785 4.995496 4.734864 19 C 5.368677 5.745950 6.317905 5.236864 5.363934 20 H 4.362993 4.692448 5.325433 4.424206 4.669897 21 H 6.057802 6.259660 7.071217 5.964005 6.236195 22 C 6.119934 6.637662 6.919569 6.142660 6.074788 23 H 7.168164 7.680045 7.983227 7.073697 6.968823 24 H 5.843177 6.527548 6.520435 5.812616 5.554216 25 C 6.357184 6.766347 7.096247 6.726197 6.763943 26 H 6.325895 6.550970 7.152485 6.763291 6.983086 27 H 7.452847 7.875559 8.155307 7.817055 7.801532 28 C 5.743183 6.233807 6.295346 6.357490 6.326789 29 H 6.295348 6.663930 6.794599 7.096520 7.153332 30 H 6.233989 6.871402 6.664140 6.766843 6.552068 31 C 4.281285 4.795304 4.831236 4.989103 5.021692 32 C 3.773836 3.975172 4.473866 4.652101 4.996323 33 C 3.773291 4.566142 4.126044 4.349619 4.115900 34 C 2.496483 2.583094 3.272917 3.517512 4.045506 35 H 4.633919 4.638599 5.377752 5.510610 5.956053 36 C 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.631043 5.517399 4.857363 5.051749 4.608186 38 C 1.473760 2.138898 2.132806 2.495978 2.812909 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.704452 3.784640 2.672109 3.038211 2.477364 6 7 8 9 10 6 H 0.000000 7 C 2.163978 0.000000 8 H 2.755871 1.122399 0.000000 9 H 2.292823 1.121615 1.806122 0.000000 10 C 3.387164 1.515844 2.167076 2.160782 0.000000 11 H 3.744465 2.156679 2.566023 3.085948 1.124680 12 H 3.530789 2.165355 3.096300 2.463230 1.121794 13 C 4.640598 2.527318 2.711565 2.830504 1.516370 14 H 4.978659 3.025860 3.387188 2.918990 2.164552 15 H 4.730666 2.587001 2.312534 2.858167 2.175532 16 C 5.860557 3.803219 3.903074 4.291538 2.510194 17 H 6.764634 4.667903 4.732215 4.972053 3.443157 18 H 5.949351 4.096059 4.434946 4.625932 2.612986 19 C 6.244959 4.242615 4.009485 4.968749 3.214369 20 H 5.445588 3.570154 3.206206 4.441900 2.827961 21 H 6.902113 4.832203 4.406621 5.446735 3.990955 22 C 7.225311 5.397623 5.264532 6.219384 4.244109 23 H 8.132661 6.219100 6.121596 6.933739 4.969912 24 H 6.914878 5.266125 5.337124 6.123611 4.012171 25 C 7.816934 6.142363 5.810662 7.073470 5.238380 26 H 7.800672 6.073926 5.551788 6.967824 5.365128 27 H 8.914929 7.225065 6.912901 8.132514 6.246492 28 C 7.453075 6.119949 5.841595 7.168261 5.370364 29 H 8.155462 6.919591 6.518936 7.983192 6.319685 30 H 7.876057 6.637755 6.526020 7.680390 5.747416 31 C 6.063670 4.912775 4.648256 6.007604 4.384222 32 C 5.630874 4.491733 3.941877 5.557589 4.339624 33 C 5.426605 4.564492 4.607592 5.657054 3.981951 34 C 4.395670 3.552870 2.972985 4.603565 3.825096 35 H 6.437883 5.186668 4.472477 6.183386 5.065516 36 C 4.135896 3.654635 3.820521 4.733486 3.427040 37 H 6.116761 5.296769 5.484489 6.339861 4.514318 38 C 3.438345 2.995264 2.855865 4.078066 3.291673 39 H 4.426253 3.684526 2.859914 4.596782 4.272340 40 H 3.953304 3.853711 4.285228 4.821711 3.621929 11 12 13 14 15 11 H 0.000000 12 H 1.804514 0.000000 13 C 2.167391 2.164870 0.000000 14 H 3.050484 2.340221 1.121473 0.000000 15 H 2.743160 3.057648 1.121879 1.802937 0.000000 16 C 2.548089 2.998838 1.519127 2.166611 2.165893 17 H 3.642934 3.802996 2.166641 2.355770 2.643051 18 H 2.465463 2.749085 2.165919 2.643069 3.080554 19 C 2.828244 3.992113 2.510124 3.443085 2.612894 20 H 2.292658 3.781209 2.548548 3.643435 2.466771 21 H 3.780814 4.832454 2.997718 3.802104 2.747328 22 C 3.571955 4.835350 3.803676 4.668031 4.096270 23 H 4.443326 5.449777 4.291409 4.971508 4.625231 24 H 3.208792 4.411153 3.904329 4.733049 4.436084 25 C 4.426459 5.967045 4.942086 5.918006 4.995911 26 H 4.672155 6.238603 4.934822 5.931279 4.735244 27 H 5.447737 6.905329 5.861035 6.764763 5.949619 28 C 4.365348 6.061026 5.497835 6.548326 5.607959 29 H 5.328025 7.074391 6.434098 7.509287 6.411761 30 H 4.694171 6.262928 5.972006 6.956810 6.265554 31 C 3.345515 5.126688 4.811470 5.903622 4.894317 32 C 3.499783 5.277608 4.696169 5.814171 4.471614 33 C 2.865250 4.482355 4.774492 5.777557 5.106613 34 C 3.161367 4.767384 4.464159 5.518268 4.185535 35 H 4.331708 6.072044 5.159279 6.265834 4.757908 36 C 2.453738 3.881720 4.559641 5.493190 4.869930 37 H 3.406380 4.806817 5.285415 6.205614 5.781031 38 C 2.590266 4.005383 4.356933 5.313769 4.367415 39 H 3.846069 5.275957 4.782759 5.775156 4.274401 40 H 2.781752 3.773150 4.938380 5.730912 5.407509 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.121884 1.802945 0.000000 19 C 1.516351 2.164540 2.175492 0.000000 20 H 2.167355 3.050844 2.742247 1.124688 0.000000 21 H 2.164841 2.340748 3.057987 1.121794 1.804531 22 C 2.527270 3.024801 2.587463 1.515844 2.156703 23 H 2.830285 2.917372 2.859137 2.160787 3.085993 24 H 2.711659 3.386045 2.312847 2.167078 2.565882 25 C 3.870482 4.389488 4.037687 2.514557 2.679883 26 H 4.045857 4.501888 4.492381 2.542704 2.563857 27 H 4.640670 4.977793 4.731134 3.387445 3.744859 28 C 4.660344 5.418904 4.636106 3.422681 3.145766 29 H 5.650174 6.364138 5.717519 4.303870 3.960630 30 H 5.025596 5.767966 4.753032 4.003347 3.877781 31 C 4.356559 5.312970 4.366929 3.290642 2.588659 32 C 4.561509 5.494812 4.871465 3.428086 2.454960 33 C 4.461255 5.515081 4.182385 3.821813 3.157073 34 C 4.776111 5.779138 5.107904 3.982365 2.865577 35 H 4.941905 5.734297 5.410486 3.624902 2.785468 36 C 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.778274 5.770217 4.269426 4.268024 3.841005 38 C 4.810736 5.902918 4.893454 4.382504 3.342978 39 H 5.288485 6.208848 5.783583 4.515980 3.408382 40 H 5.154890 6.261387 4.753141 5.061233 4.326401 21 22 23 24 25 21 H 0.000000 22 C 2.165392 0.000000 23 H 2.463413 1.121616 0.000000 24 H 3.096343 1.122402 1.806116 0.000000 25 C 2.812545 1.518492 2.167500 2.168620 0.000000 26 H 2.452119 2.170551 2.759919 3.043500 1.122187 27 H 3.531325 2.163975 2.292963 2.755465 1.122504 28 C 3.977187 2.549483 3.414773 2.583672 1.522951 29 H 4.665893 3.498525 4.258064 3.675680 2.159545 30 H 4.692758 2.857038 3.562337 2.519183 2.164935 31 C 4.003692 2.995308 4.078238 2.856810 2.495885 32 C 3.881463 3.656066 4.734677 3.822841 3.113623 33 C 4.763820 3.551367 4.602469 2.972392 3.516668 34 C 4.481191 4.565601 5.657952 4.609946 4.349928 35 H 3.775011 3.856192 4.823831 4.288121 3.039565 36 C 5.273588 4.490503 5.556578 3.941925 4.651339 37 H 5.271785 3.681897 4.594741 2.857505 3.741910 38 C 5.123657 4.912693 6.007491 4.649656 4.988806 39 H 4.806763 5.298541 6.341341 5.487407 5.052375 40 H 6.067227 5.184770 6.181737 4.471739 5.509567 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166158 2.149646 0.000000 29 H 2.443061 2.476007 1.124723 0.000000 30 H 3.090137 2.429767 1.123981 1.807381 0.000000 31 C 2.812577 3.438290 1.473764 2.132843 2.138920 32 C 2.896134 4.136228 2.496219 2.774457 3.423353 33 C 4.044439 4.395148 2.496471 3.273464 2.583250 34 C 4.115806 5.426764 3.773292 4.125699 4.566168 35 H 2.478903 3.954085 2.704478 2.671075 3.784521 36 C 4.995167 5.630374 3.773821 4.474272 3.975335 37 H 4.505191 4.425410 2.708703 3.536487 2.324020 38 C 5.020897 6.063452 4.281275 4.831276 4.795424 39 H 4.608460 6.117127 4.631050 4.856795 5.517404 40 H 5.954619 6.437179 4.633899 5.378332 4.638810 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402566 2.418910 0.000000 34 C 2.427372 1.394371 2.792536 0.000000 35 H 2.150377 1.075940 3.394742 2.143091 0.000000 36 C 2.426732 2.791470 1.394368 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.813315 2.426736 2.427372 1.402567 3.399078 39 H 3.398497 2.141466 3.868464 1.076005 2.461069 40 H 3.399076 3.867381 2.143090 3.394738 4.943269 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.398497 0.000000 39 H 3.396238 4.944348 2.152215 0.000000 40 H 1.075942 2.461072 2.150373 4.287732 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): 0.7059682 0.4777107 0.3307241 Leave Link 202 at Tue Nov 10 15:10:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-1-1-2\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 10-Nov-2009\0\\#p oniom(CAS(6,6)/6-31G(d):am1) guess=input nosymm pop= full opt\\oniom calc of bchdt\\0,1\C,-0.4041290203,1.5441009262,1.7508 35311\H,-0.4901660128,0.4726811385,1.4221894911\H,-1.3760098568,1.8140 348637,2.2484316137\C,-0.2352357492,2.423646909,0.5190644334\H,-0.3308 434208,3.4998353273,0.8223664809\H,-1.0844009005,2.1996989289,-0.18007 34446\C,1.0793023978,2.2138205211,-0.2115341278\H,1.4710474155,1.18565 80396,0.0102711036\H,0.9048309949,2.2705820164,-1.318041508\C,2.116367 ,3.247366814,0.1809748945\H,2.1774124659,3.2865048894,1.3033150129\H,1 .7818359136,4.2614598838,-0.1627184442\C,3.4902310335,2.9510545427,-0. 388300823\H,3.5841295887,3.4260762754,-1.3998538517\H,3.6198622105,1.8 460254686,-0.532245493\C,4.5939092449,3.4715784927,0.5165176913\H,5.52 91901309,3.6180055678,-0.084727667\H,4.3009336523,4.4779543999,0.91651 38793\C,4.8751411769,2.5155111935,1.6593931634\H,3.9370701649,1.948773 3172,1.9118867011\H,5.6354250659,1.7581565656,1.3325857744\C,5.3673155 102,3.2181162332,2.9091503347\H,6.3764300885,3.6638268754,2.7065342475 \H,4.6751294977,4.0649509312,3.1612113549\C,5.4611930233,2.2711310649, 4.092461226\H,5.5972170377,1.2197290623,3.7245559764\H,6.3692316657,2. 5299388021,4.6995031855\C,4.2539272232,2.32009369,5.0195497203\H,4.394 6108475,1.5483838654,5.8255727621\H,4.2265430571,3.3229014346,5.526462 8632\C,2.9831531156,2.0732216257,4.3151579516\C,2.7282002265,0.8243601 032,3.7287955198\C,2.045365418,3.1045261869,4.1597300737\C,1.601180976 6,0.6373156776,2.9293511964\H,3.4317458258,0.0205543263,3.8575099798\C ,0.911116335,2.9131259664,3.3716263521\H,2.2180976236,4.0616161131,4.6 200867984\C,0.7018493617,1.6917640059,2.7136314775\H,1.442517999,-0.31 13126767,2.4469438709\H,0.2170156716,3.7226166314,3.228099918\\Version =EM64L-GDVRevH.01\HF=0.039218\RMSD=9.290e-09\RMSF=1.972e-06\Dipole=0.0 170111,0.0101862,-0.026719\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 37 minutes 29.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian DV at Tue Nov 10 15:10:43 2009.