Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3857945.cx1/Gau-7794.inp -scrdir=/tmp/pbs.3857945.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 7795. 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 4-May-2010 ****************************************** %mem=900MB %chk=/work/mvacher/gdv/OniomCI/s0_oniom_cas_631gd_am1.chk ---------------------------------------------------------------------- #p opt freq oniom(casscf(6,6)/6-31g(d):am1) nosymm guess=input geom=co nnectivity pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,52=2,57=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=201/1,2,3; 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=201/1,2,3; 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 May 4 17:55:40 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------- orbitals_flat ------------- 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 -0.24909 -2.96723 0.12856 H C 0 1.10106 -2.93893 0.39257 H C 0 1.73448 -1.69145 0.31244 H C 0 1.02015 -0.51626 -0.06304 H C 0 -0.23113 -0.61333 -0.61818 H C 0 -0.88056 -1.84597 -0.48715 H H 0 1.63685 -3.82246 0.67041 H H 0 2.77315 -1.61615 0.55821 H H 0 -0.6991 0.21974 -1.09973 H H 0 -1.88386 -1.9457 -0.8454 H C 0 -1.22 -4.1028 0.46393 L H 1 0. 0. H 0 -0.85491 -5.09227 0.28351 L H 0 -2.06877 -3.91885 -0.16109 L C 0 -1.61389 -3.94987 1.96182 L H 0 -2.64245 -4.2345 2.03896 L H 0 -1.03187 -4.54462 2.63443 L C 0 -1.2964 -2.48947 2.33074 L H 0 -0.26393 -2.43125 2.60554 L H 0 -1.89751 -2.14331 3.14544 L C 0 -1.4125 -1.68306 1.07083 L H 0 -0.80768 -2.18488 0.3447 L H 0 -2.42497 -1.63302 0.72836 L C 0 1.74168 0.78484 0.28068 L H 4 0. 0. H 0 1.66853 1.58839 -0.42207 L H 0 2.77271 0.52052 0.39031 L C 0 1.10907 1.16254 1.62886 L H 0 1.8543 1.60546 2.25604 L H 0 0.28292 1.83837 1.55382 L C 0 0.52209 -0.18138 2.07349 L H 0 1.22632 -0.95322 1.84282 L H 0 0.28607 -0.23563 3.11572 L C 0 -0.83645 -0.26125 1.24224 L H 0 -1.53324 0.3652 1.7589 L H 0 -0.67715 0.1008 0.24804 L NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 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 21 22 23 24 25 26 27 28 29 30 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 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue May 4 17:55:40 2010, MaxMem= 117964800 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) 1.376 estimate D2E/DX2 ! ! R2 R(1,6) 1.4266 estimate D2E/DX2 ! ! R3 R(1,11) 1.5312 estimate D2E/DX2 ! ! R4 R(1,21) 0.9853 estimate D2E/DX2 ! ! R5 R(2,3) 1.4014 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4256 estimate D2E/DX2 ! ! R8 R(3,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3723 estimate D2E/DX2 ! ! R10 R(4,23) 1.527 estimate D2E/DX2 ! ! R11 R(5,6) 1.3994 estimate D2E/DX2 ! ! R12 R(5,9) 1.07 estimate D2E/DX2 ! ! R13 R(5,34) 1.208 estimate D2E/DX2 ! ! R14 R(6,10) 1.07 estimate D2E/DX2 ! ! R15 R(6,21) 0.9012 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.5563 estimate D2E/DX2 ! ! R19 R(14,15) 1.07 estimate D2E/DX2 ! ! R20 R(14,16) 1.07 estimate D2E/DX2 ! ! R21 R(14,17) 1.5394 estimate D2E/DX2 ! ! R22 R(17,18) 1.07 estimate D2E/DX2 ! ! R23 R(17,19) 1.07 estimate D2E/DX2 ! ! R24 R(17,20) 1.5004 estimate D2E/DX2 ! ! R25 R(20,21) 1.07 estimate D2E/DX2 ! ! R26 R(20,22) 1.07 estimate D2E/DX2 ! ! R27 R(20,32) 1.5436 estimate D2E/DX2 ! ! R28 R(23,24) 1.07 estimate D2E/DX2 ! ! R29 R(23,25) 1.07 estimate D2E/DX2 ! ! R30 R(23,26) 1.5364 estimate D2E/DX2 ! ! R31 R(26,27) 1.07 estimate D2E/DX2 ! ! R32 R(26,28) 1.07 estimate D2E/DX2 ! ! R33 R(26,29) 1.5324 estimate D2E/DX2 ! ! R34 R(29,30) 1.07 estimate D2E/DX2 ! ! R35 R(29,31) 1.07 estimate D2E/DX2 ! ! R36 R(29,32) 1.5947 estimate D2E/DX2 ! ! R37 R(32,33) 1.07 estimate D2E/DX2 ! ! R38 R(32,34) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0652 estimate D2E/DX2 ! ! A2 A(2,1,11) 126.5401 estimate D2E/DX2 ! ! A3 A(2,1,21) 119.8584 estimate D2E/DX2 ! ! A4 A(6,1,11) 113.3747 estimate D2E/DX2 ! ! A5 A(11,1,21) 100.4473 estimate D2E/DX2 ! ! A6 A(1,2,3) 116.7977 estimate D2E/DX2 ! ! A7 A(1,2,7) 121.6122 estimate D2E/DX2 ! ! A8 A(3,2,7) 121.5718 estimate D2E/DX2 ! ! A9 A(2,3,4) 121.493 estimate D2E/DX2 ! ! A10 A(2,3,8) 119.2274 estimate D2E/DX2 ! ! A11 A(4,3,8) 119.2674 estimate D2E/DX2 ! ! A12 A(3,4,5) 120.3386 estimate D2E/DX2 ! ! A13 A(3,4,23) 113.9761 estimate D2E/DX2 ! ! A14 A(5,4,23) 125.6037 estimate D2E/DX2 ! ! A15 A(4,5,6) 116.5881 estimate D2E/DX2 ! ! A16 A(4,5,9) 121.7193 estimate D2E/DX2 ! ! A17 A(4,5,34) 90.2733 estimate D2E/DX2 ! ! A18 A(6,5,9) 121.6657 estimate D2E/DX2 ! ! A19 A(6,5,34) 106.3935 estimate D2E/DX2 ! ! A20 A(9,5,34) 72.6001 estimate D2E/DX2 ! ! A21 A(1,6,5) 121.8234 estimate D2E/DX2 ! ! A22 A(1,6,10) 119.0987 estimate D2E/DX2 ! ! A23 A(5,6,10) 119.0713 estimate D2E/DX2 ! ! A24 A(5,6,21) 112.3431 estimate D2E/DX2 ! ! A25 A(10,6,21) 110.4774 estimate D2E/DX2 ! ! A26 A(1,11,12) 115.6276 estimate D2E/DX2 ! ! A27 A(1,11,13) 104.3326 estimate D2E/DX2 ! ! A28 A(1,11,14) 107.3614 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.338 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.8466 estimate D2E/DX2 ! ! A31 A(13,11,14) 110.1534 estimate D2E/DX2 ! ! A32 A(11,14,15) 106.6505 estimate D2E/DX2 ! ! A33 A(11,14,16) 114.3758 estimate D2E/DX2 ! ! A34 A(11,14,17) 105.764 estimate D2E/DX2 ! ! A35 A(15,14,16) 109.2507 estimate D2E/DX2 ! ! A36 A(15,14,17) 115.6798 estimate D2E/DX2 ! ! A37 A(16,14,17) 105.3369 estimate D2E/DX2 ! ! A38 A(14,17,18) 108.1904 estimate D2E/DX2 ! ! A39 A(14,17,19) 111.9333 estimate D2E/DX2 ! ! A40 A(14,17,20) 107.0192 estimate D2E/DX2 ! ! A41 A(18,17,19) 109.2038 estimate D2E/DX2 ! ! A42 A(18,17,20) 105.1341 estimate D2E/DX2 ! ! A43 A(19,17,20) 114.9627 estimate D2E/DX2 ! ! A44 A(17,20,21) 105.9059 estimate D2E/DX2 ! ! A45 A(17,20,22) 111.5381 estimate D2E/DX2 ! ! A46 A(17,20,32) 111.8967 estimate D2E/DX2 ! ! A47 A(21,20,22) 109.8516 estimate D2E/DX2 ! ! A48 A(21,20,32) 107.2417 estimate D2E/DX2 ! ! A49 A(22,20,32) 110.2176 estimate D2E/DX2 ! ! A50 A(1,21,20) 147.3216 estimate D2E/DX2 ! ! A51 A(6,21,20) 113.8486 estimate D2E/DX2 ! ! A52 A(4,23,24) 117.3713 estimate D2E/DX2 ! ! A53 A(4,23,25) 105.5385 estimate D2E/DX2 ! ! A54 A(4,23,26) 102.2651 estimate D2E/DX2 ! ! A55 A(24,23,25) 108.5831 estimate D2E/DX2 ! ! A56 A(24,23,26) 111.3191 estimate D2E/DX2 ! ! A57 A(25,23,26) 111.5663 estimate D2E/DX2 ! ! A58 A(23,26,27) 109.2286 estimate D2E/DX2 ! ! A59 A(23,26,28) 114.3089 estimate D2E/DX2 ! ! A60 A(23,26,29) 101.3458 estimate D2E/DX2 ! ! A61 A(27,26,28) 108.5058 estimate D2E/DX2 ! ! A62 A(27,26,29) 117.3699 estimate D2E/DX2 ! ! A63 A(28,26,29) 106.1714 estimate D2E/DX2 ! ! A64 A(26,29,30) 108.5392 estimate D2E/DX2 ! ! A65 A(26,29,31) 114.3034 estimate D2E/DX2 ! ! A66 A(26,29,32) 102.6506 estimate D2E/DX2 ! ! A67 A(30,29,31) 108.5771 estimate D2E/DX2 ! ! A68 A(30,29,32) 114.3434 estimate D2E/DX2 ! ! A69 A(31,29,32) 108.4992 estimate D2E/DX2 ! ! A70 A(20,32,29) 114.957 estimate D2E/DX2 ! ! A71 A(20,32,33) 110.4793 estimate D2E/DX2 ! ! A72 A(20,32,34) 105.3102 estimate D2E/DX2 ! ! A73 A(29,32,33) 105.888 estimate D2E/DX2 ! ! A74 A(29,32,34) 109.911 estimate D2E/DX2 ! ! A75 A(33,32,34) 110.3348 estimate D2E/DX2 ! ! A76 A(5,34,32) 121.4135 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.824 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -167.7088 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -164.439 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 14.0282 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -31.153 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 147.3141 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.853 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 169.0929 estimate D2E/DX2 ! ! D9 D(11,1,6,5) 166.6267 estimate D2E/DX2 ! ! D10 D(11,1,6,10) -12.4274 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -41.6918 estimate D2E/DX2 ! ! D12 D(2,1,11,13) -161.8001 estimate D2E/DX2 ! ! D13 D(2,1,11,14) 81.2985 estimate D2E/DX2 ! ! D14 D(6,1,11,12) 139.9459 estimate D2E/DX2 ! ! D15 D(6,1,11,13) 19.8376 estimate D2E/DX2 ! ! D16 D(6,1,11,14) -97.0639 estimate D2E/DX2 ! ! D17 D(21,1,11,12) 178.246 estimate D2E/DX2 ! ! D18 D(21,1,11,13) 58.1377 estimate D2E/DX2 ! ! D19 D(21,1,11,14) -58.7638 estimate D2E/DX2 ! ! D20 D(2,1,21,20) -89.4763 estimate D2E/DX2 ! ! D21 D(11,1,21,20) 54.0313 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -1.7837 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 176.9383 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 179.7484 estimate D2E/DX2 ! ! D25 D(7,2,3,8) -1.5295 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -13.4209 estimate D2E/DX2 ! ! D27 D(2,3,4,23) 163.4745 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 167.8575 estimate D2E/DX2 ! ! D29 D(8,3,4,23) -15.2471 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 15.3349 estimate D2E/DX2 ! ! D31 D(3,4,5,9) -166.525 estimate D2E/DX2 ! ! D32 D(3,4,5,34) 123.8769 estimate D2E/DX2 ! ! D33 D(23,4,5,6) -161.1757 estimate D2E/DX2 ! ! D34 D(23,4,5,9) 16.9644 estimate D2E/DX2 ! ! D35 D(23,4,5,34) -52.6337 estimate D2E/DX2 ! ! D36 D(3,4,23,24) 142.0086 estimate D2E/DX2 ! ! D37 D(3,4,23,25) 20.9163 estimate D2E/DX2 ! ! D38 D(3,4,23,26) -95.8839 estimate D2E/DX2 ! ! D39 D(5,4,23,24) -41.287 estimate D2E/DX2 ! ! D40 D(5,4,23,25) -162.3794 estimate D2E/DX2 ! ! D41 D(5,4,23,26) 80.8204 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -3.2328 estimate D2E/DX2 ! ! D43 D(4,5,6,10) 175.8216 estimate D2E/DX2 ! ! D44 D(4,5,6,21) 44.4265 estimate D2E/DX2 ! ! D45 D(9,5,6,1) 178.626 estimate D2E/DX2 ! ! D46 D(9,5,6,10) -2.3196 estimate D2E/DX2 ! ! D47 D(9,5,6,21) -133.7147 estimate D2E/DX2 ! ! D48 D(34,5,6,1) -102.0223 estimate D2E/DX2 ! ! D49 D(34,5,6,10) 77.0321 estimate D2E/DX2 ! ! D50 D(34,5,6,21) -54.363 estimate D2E/DX2 ! ! D51 D(4,5,34,32) -75.1535 estimate D2E/DX2 ! ! D52 D(6,5,34,32) 42.7477 estimate D2E/DX2 ! ! D53 D(9,5,34,32) 161.5151 estimate D2E/DX2 ! ! D54 D(5,6,21,20) 73.452 estimate D2E/DX2 ! ! D55 D(10,6,21,20) -62.1303 estimate D2E/DX2 ! ! D56 D(1,11,14,15) 143.7128 estimate D2E/DX2 ! ! D57 D(1,11,14,16) -95.4018 estimate D2E/DX2 ! ! D58 D(1,11,14,17) 20.0428 estimate D2E/DX2 ! ! D59 D(12,11,14,15) -89.8013 estimate D2E/DX2 ! ! D60 D(12,11,14,16) 31.0841 estimate D2E/DX2 ! ! D61 D(12,11,14,17) 146.5287 estimate D2E/DX2 ! ! D62 D(13,11,14,15) 30.6946 estimate D2E/DX2 ! ! D63 D(13,11,14,16) 151.58 estimate D2E/DX2 ! ! D64 D(13,11,14,17) -92.9754 estimate D2E/DX2 ! ! D65 D(11,14,17,18) -85.2004 estimate D2E/DX2 ! ! D66 D(11,14,17,19) 154.4307 estimate D2E/DX2 ! ! D67 D(11,14,17,20) 27.6286 estimate D2E/DX2 ! ! D68 D(15,14,17,18) 157.0184 estimate D2E/DX2 ! ! D69 D(15,14,17,19) 36.6495 estimate D2E/DX2 ! ! D70 D(15,14,17,20) -90.1525 estimate D2E/DX2 ! ! D71 D(16,14,17,18) 36.2734 estimate D2E/DX2 ! ! D72 D(16,14,17,19) -84.0955 estimate D2E/DX2 ! ! D73 D(16,14,17,20) 149.1024 estimate D2E/DX2 ! ! D74 D(14,17,20,21) -51.6 estimate D2E/DX2 ! ! D75 D(14,17,20,22) 67.8775 estimate D2E/DX2 ! ! D76 D(14,17,20,32) -168.1324 estimate D2E/DX2 ! ! D77 D(18,17,20,21) 63.2971 estimate D2E/DX2 ! ! D78 D(18,17,20,22) -177.2254 estimate D2E/DX2 ! ! D79 D(18,17,20,32) -53.2353 estimate D2E/DX2 ! ! D80 D(19,17,20,21) -176.5862 estimate D2E/DX2 ! ! D81 D(19,17,20,22) -57.1087 estimate D2E/DX2 ! ! D82 D(19,17,20,32) 66.8814 estimate D2E/DX2 ! ! D83 D(17,20,21,1) 5.2163 estimate D2E/DX2 ! ! D84 D(17,20,21,6) 172.8141 estimate D2E/DX2 ! ! D85 D(22,20,21,1) -115.3635 estimate D2E/DX2 ! ! D86 D(22,20,21,6) 52.2343 estimate D2E/DX2 ! ! D87 D(32,20,21,1) 124.8509 estimate D2E/DX2 ! ! D88 D(32,20,21,6) -67.5513 estimate D2E/DX2 ! ! D89 D(17,20,32,29) 41.083 estimate D2E/DX2 ! ! D90 D(17,20,32,33) -78.6617 estimate D2E/DX2 ! ! D91 D(17,20,32,34) 162.2051 estimate D2E/DX2 ! ! D92 D(21,20,32,29) -74.6388 estimate D2E/DX2 ! ! D93 D(21,20,32,33) 165.6164 estimate D2E/DX2 ! ! D94 D(21,20,32,34) 46.4833 estimate D2E/DX2 ! ! D95 D(22,20,32,29) 165.8099 estimate D2E/DX2 ! ! D96 D(22,20,32,33) 46.0651 estimate D2E/DX2 ! ! D97 D(22,20,32,34) -73.068 estimate D2E/DX2 ! ! D98 D(4,23,26,27) 143.7211 estimate D2E/DX2 ! ! D99 D(4,23,26,28) -94.5157 estimate D2E/DX2 ! ! D100 D(4,23,26,29) 19.2084 estimate D2E/DX2 ! ! D101 D(24,23,26,27) -90.1291 estimate D2E/DX2 ! ! D102 D(24,23,26,28) 31.6341 estimate D2E/DX2 ! ! D103 D(24,23,26,29) 145.3582 estimate D2E/DX2 ! ! D104 D(25,23,26,27) 31.3437 estimate D2E/DX2 ! ! D105 D(25,23,26,28) 153.1069 estimate D2E/DX2 ! ! D106 D(25,23,26,29) -93.169 estimate D2E/DX2 ! ! D107 D(23,26,29,30) 41.141 estimate D2E/DX2 ! ! D108 D(23,26,29,31) 162.4823 estimate D2E/DX2 ! ! D109 D(23,26,29,32) -80.2487 estimate D2E/DX2 ! ! D110 D(27,26,29,30) -77.6829 estimate D2E/DX2 ! ! D111 D(27,26,29,31) 43.6584 estimate D2E/DX2 ! ! D112 D(27,26,29,32) 160.9274 estimate D2E/DX2 ! ! D113 D(28,26,29,30) 160.8334 estimate D2E/DX2 ! ! D114 D(28,26,29,31) -77.8252 estimate D2E/DX2 ! ! D115 D(28,26,29,32) 39.4438 estimate D2E/DX2 ! ! D116 D(26,29,32,20) 159.0427 estimate D2E/DX2 ! ! D117 D(26,29,32,33) -78.7017 estimate D2E/DX2 ! ! D118 D(26,29,32,34) 40.4665 estimate D2E/DX2 ! ! D119 D(30,29,32,20) 41.7064 estimate D2E/DX2 ! ! D120 D(30,29,32,33) 163.9619 estimate D2E/DX2 ! ! D121 D(30,29,32,34) -76.8698 estimate D2E/DX2 ! ! D122 D(31,29,32,20) -79.6324 estimate D2E/DX2 ! ! D123 D(31,29,32,33) 42.6232 estimate D2E/DX2 ! ! D124 D(31,29,32,34) 161.7915 estimate D2E/DX2 ! ! D125 D(20,32,34,5) -40.7069 estimate D2E/DX2 ! ! D126 D(29,32,34,5) 83.6562 estimate D2E/DX2 ! ! D127 D(33,32,34,5) -159.9364 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 204 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue May 4 17:55:41 2010, MaxMem= 117964800 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 -0.249085 -2.967226 0.128558 2 6 0 1.101060 -2.938928 0.392569 3 6 0 1.734481 -1.691452 0.312439 4 6 0 1.020148 -0.516261 -0.063040 5 6 0 -0.231127 -0.613334 -0.618176 6 6 0 -0.880563 -1.845971 -0.487145 7 1 0 1.636850 -3.822464 0.670405 8 1 0 2.773147 -1.616151 0.558210 9 1 0 -0.699098 0.219739 -1.099729 10 1 0 -1.883862 -1.945699 -0.845398 11 6 0 -1.219997 -4.102795 0.463926 12 1 0 -0.854911 -5.092271 0.283507 13 1 0 -2.068772 -3.918848 -0.161090 14 6 0 -1.613888 -3.949867 1.961816 15 1 0 -2.642448 -4.234496 2.038956 16 1 0 -1.031865 -4.544623 2.634434 17 6 0 -1.296401 -2.489465 2.330736 18 1 0 -0.263930 -2.431248 2.605535 19 1 0 -1.897507 -2.143307 3.145442 20 6 0 -1.412495 -1.683061 1.070831 21 1 0 -0.807678 -2.184882 0.344696 22 1 0 -2.424972 -1.633025 0.728358 23 6 0 1.741681 0.784842 0.280678 24 1 0 1.668534 1.588389 -0.422074 25 1 0 2.772707 0.520517 0.390309 26 6 0 1.109074 1.162539 1.628858 27 1 0 1.854302 1.605462 2.256038 28 1 0 0.282923 1.838367 1.553823 29 6 0 0.522085 -0.181378 2.073486 30 1 0 1.226324 -0.953220 1.842819 31 1 0 0.286075 -0.235629 3.115723 32 6 0 -0.836449 -0.261250 1.242240 33 1 0 -1.533244 0.365201 1.758899 34 1 0 -0.677149 0.100799 0.248035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376006 0.000000 3 C 2.365575 1.401371 0.000000 4 C 2.766747 2.466463 1.425598 0.000000 5 C 2.469563 2.864388 2.427345 1.372330 0.000000 6 C 1.426557 2.428020 2.738918 2.358114 1.399404 7 H 2.140510 1.070000 2.163073 3.442272 3.930432 8 H 3.338247 2.138470 1.070000 2.160720 3.378638 9 H 3.444988 3.929974 3.401349 2.138277 1.070000 10 H 2.159770 3.380655 3.807577 3.329963 2.135032 11 C 1.531228 2.597495 3.816604 4.261358 3.784858 12 H 2.215141 2.911117 4.274501 4.957399 4.611183 13 H 2.073822 3.363720 4.432861 4.596589 3.809499 14 C 2.487791 3.294765 4.362621 4.777849 4.438563 15 H 3.314178 4.289864 5.348406 5.626568 5.097806 16 H 3.062734 3.486199 4.602708 5.264487 5.164851 17 C 2.484897 3.115498 3.727814 3.871705 3.653869 18 H 2.534346 2.649180 3.130373 3.526659 3.701108 19 H 3.535212 4.147617 4.628328 4.631884 4.391180 20 C 1.972430 2.890536 3.237080 2.926574 2.322216 21 H 0.985293 2.052841 2.589805 2.508285 1.931139 22 H 2.621895 3.775054 4.180604 3.707064 2.768732 23 C 4.250212 3.780130 2.476508 1.526965 2.579692 24 H 4.973337 4.634897 3.361728 2.231337 2.914576 25 H 4.622130 3.842157 2.444746 2.086120 3.365365 26 C 4.598962 4.283749 3.204584 2.385120 3.162123 27 H 5.464419 4.969041 3.829044 3.252021 4.187263 28 H 5.040648 4.984016 4.013438 2.949919 3.315519 29 C 3.484020 3.280972 2.617540 2.219225 2.828243 30 H 3.028488 2.462103 1.773492 1.966148 2.880310 31 H 4.083034 3.922702 3.475010 3.274469 3.788424 32 C 2.984558 3.412600 3.085400 2.283800 1.987844 33 H 3.925830 4.441135 4.123117 3.258259 2.881583 34 H 3.100047 3.524608 3.005374 1.832580 1.207991 6 7 8 9 10 6 C 0.000000 7 H 3.403501 0.000000 8 H 3.807254 2.484265 0.000000 9 H 2.162255 4.992938 4.263301 0.000000 10 H 1.070000 4.267942 4.875085 2.481426 0.000000 11 C 2.472449 2.877984 4.705049 4.626084 2.609236 12 H 3.336618 2.823291 5.032065 5.491363 3.497725 13 H 2.411424 3.798988 5.409619 4.459254 2.096613 14 C 3.310824 3.500182 5.163566 5.253144 3.459773 15 H 3.897496 4.511662 6.194918 5.785167 3.759460 16 H 4.129149 3.391307 5.231135 6.062496 4.426007 17 C 2.920181 3.624575 4.523908 4.411876 3.275457 18 H 3.207407 3.048471 3.752301 4.576689 3.843030 19 H 3.783950 4.630017 5.365321 5.004164 3.995753 20 C 1.654322 3.746451 4.217447 2.973367 1.990754 21 H 0.901184 2.960317 3.631990 2.807198 1.622254 22 H 1.976864 4.614694 5.200930 3.123024 1.693302 23 C 3.793007 4.624948 2.627872 2.860467 4.676374 24 H 4.277495 5.520131 3.528485 2.817464 5.028768 25 H 4.440335 4.497789 2.143255 3.790001 5.412285 26 C 4.181777 5.103669 3.411238 3.406397 4.974008 27 H 5.188153 5.658966 3.755754 4.438609 6.016936 28 H 4.369623 5.887152 4.373347 3.259703 4.976985 29 C 3.360823 4.058183 3.069514 3.423665 4.173883 30 H 3.265687 3.126603 2.117159 3.706976 4.229041 31 H 4.115204 4.546378 3.825211 4.352925 4.829435 32 C 2.346074 4.373380 3.915717 2.394794 2.879701 33 H 3.218694 5.363847 4.890032 2.981395 3.499365 34 H 2.090881 4.574383 3.866351 1.353181 2.615322 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.745865 0.000000 14 C 1.556346 2.167453 2.171316 0.000000 15 H 2.126366 2.648143 2.295417 1.070000 0.000000 16 H 2.222996 2.420348 3.046592 1.070000 1.744921 17 C 2.468532 3.340757 2.974708 1.539374 2.223086 18 H 2.880039 3.580798 3.622792 2.131423 3.038102 19 H 3.389564 4.239583 3.756998 2.178318 2.480387 20 C 2.502100 3.543091 2.635730 2.443937 2.993305 21 H 1.965353 2.908416 2.202910 2.525910 3.230760 22 H 2.760734 3.824835 2.478504 2.747187 2.921064 23 C 5.717877 6.425166 6.069547 6.041816 6.892451 24 H 6.443461 7.176130 6.660723 6.865094 7.651616 25 H 6.109183 6.683892 6.591807 6.457258 7.392705 26 C 5.874128 6.692522 6.254847 5.801903 6.585597 27 H 6.726602 7.489348 7.193817 6.555653 7.373805 28 H 6.224472 7.137374 6.451117 6.104753 6.758167 29 C 4.582908 5.405276 5.067006 4.333170 5.142298 30 H 4.219674 4.888224 4.865003 4.130479 5.076676 31 H 4.924962 5.736746 5.463414 4.328616 5.072140 32 C 3.938318 4.925268 4.106820 3.837720 4.436560 33 H 4.662410 5.693936 4.725063 4.320589 4.739829 34 H 4.243996 5.196233 4.273355 4.496935 5.085724 16 17 18 19 20 16 H 0.000000 17 C 2.094251 0.000000 18 H 2.248759 1.070000 0.000000 19 H 2.603226 1.070000 1.744414 0.000000 20 C 3.283028 1.500375 2.057742 2.179696 0.000000 21 H 3.295685 2.067843 2.338322 3.005600 1.070000 22 H 3.748503 2.138873 2.971709 2.526045 1.070000 23 C 6.452591 4.914648 4.446422 5.479473 4.082121 24 H 7.365341 5.744363 5.390577 6.274503 4.735387 25 H 6.720604 5.420599 4.779258 6.041325 4.778575 26 C 6.177905 4.429005 3.969175 4.718917 3.842804 27 H 6.804168 5.167295 4.572098 5.377767 4.784460 28 H 6.605979 4.672044 4.431113 4.810536 3.938042 29 C 4.665548 2.949633 2.441887 3.294341 2.646312 30 H 4.315582 2.993702 2.233195 3.587680 2.844644 31 H 4.531670 2.863601 2.320245 2.899680 3.026843 32 C 4.508179 2.522166 2.625879 2.879264 1.543617 33 H 5.012416 2.920994 3.185604 2.889256 2.164115 34 H 5.234566 3.380915 3.484224 3.862675 2.097590 21 22 23 24 25 21 H 0.000000 22 H 1.751394 0.000000 23 C 3.914408 4.838129 0.000000 24 H 4.577897 5.334585 1.070000 0.000000 25 H 4.487808 5.636300 1.070000 1.737675 0.000000 26 C 4.065494 4.595167 1.536370 2.168102 2.171144 27 H 5.010596 5.579766 2.141996 2.684602 2.345531 28 H 4.340269 4.479358 2.204266 2.426227 3.047871 29 C 2.961590 3.549900 2.373848 3.267146 2.896729 30 H 2.810432 3.877643 2.393060 3.432939 2.583213 31 H 3.560122 3.873241 3.346286 4.213579 3.766029 32 C 2.122916 2.160843 2.943751 3.530730 3.789849 33 H 3.004886 2.418698 3.617509 4.062539 4.520882 34 H 2.291445 2.508334 2.513905 2.857306 3.478205 26 27 28 29 30 26 C 0.000000 27 H 1.070000 0.000000 28 H 1.070000 1.736831 0.000000 29 C 1.532437 2.236274 2.099195 0.000000 30 H 2.129781 2.666826 2.960825 1.070000 0.000000 31 H 2.200675 2.566712 2.596344 1.070000 1.737610 32 C 2.441661 3.428198 2.399681 1.594668 2.257111 33 H 2.763060 3.641546 2.347496 2.149905 3.059491 34 H 2.494905 3.564313 2.376123 2.202285 2.697684 31 32 33 34 31 H 0.000000 32 C 2.184182 0.000000 33 H 2.347740 1.070000 0.000000 34 H 3.043783 1.070000 1.756564 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001818 0.6585794 0.5940469 Leave Link 202 at Tue May 4 17:55:41 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue May 4 17:55:41 2010, MaxMem= 117964800 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= 474.273300273 ECS= 6.886518445 EG= 0.739916696 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 481.899735414 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 557.9077646569 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 May 4 17:55:42 2010, MaxMem= 117964800 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Tue May 4 17:55:43 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:55:43 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Tue May 4 17:55:43 2010, MaxMem= 117964800 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=908239. IEnd= 95345 IEndB= 95345 NGot= 117964800 MDV= 117879040 LenX= 117879040 LenY= 117872823 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= 1.65186063838655 DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 1.65186063838655 IErMin= 1 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 2.79D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-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=1.43D-02 MaxDP=2.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.934071439640661 Delta-E= -0.717789198746 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.934071439640661 IErMin= 2 ErrMin= 1.49D-02 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 2.79D-01 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: -0.100D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D-01 0.109D+01 RMSDP=4.08D-03 MaxDP=6.46D-02 DE=-7.18D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.869235772624052 Delta-E= -0.064835667017 Rises=F Damp=F DIIS: error= 4.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.869235772624052 IErMin= 3 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 2.20D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: -0.566D-01 0.130D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.124D-01 0.104D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=2.72D-02 DE=-6.48D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.860942835170022 Delta-E= -0.008292937454 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.860942835170022 IErMin= 4 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.354D-01-0.665D-01-0.518D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.349D-01-0.656D-01-0.511D+00 0.154D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.15D-02 DE=-8.29D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.858778264596822 Delta-E= -0.002164570573 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.858778264596822 IErMin= 5 ErrMin= 8.42D-04 ErrMax= 8.42D-04 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 Coeff-Com: -0.457D-02 0.241D-02 0.159D+00-0.754D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.453D-02 0.239D-02 0.158D+00-0.748D+00 0.159D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.96D-04 MaxDP=9.00D-03 DE=-2.16D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.858136630267040 Delta-E= -0.000641634330 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.858136630267040 IErMin= 6 ErrMin= 6.56D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: 0.324D-02-0.128D-02-0.110D+00 0.539D+00-0.145D+01 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.322D-02-0.127D-02-0.110D+00 0.536D+00-0.144D+01 0.201D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=7.75D-03 DE=-6.42D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.857778506981958 Delta-E= -0.000358123285 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.857778506981958 IErMin= 7 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.159D-02-0.343D-02-0.953D-02-0.392D-01 0.382D+00-0.126D+01 Coeff-Com: 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.159D-02-0.341D-02-0.948D-02-0.390D-01 0.380D+00-0.125D+01 Coeff: 0.192D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=6.44D-03 DE=-3.58D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.857511652298058 Delta-E= -0.000266854684 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.857511652298058 IErMin= 8 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.108D-02-0.158D-02-0.157D-01 0.439D-01-0.339D-01 0.133D+00 Coeff-Com: -0.134D+01 0.222D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D-02-0.157D-02-0.156D-01 0.437D-01-0.338D-01 0.132D+00 Coeff: -0.134D+01 0.221D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=7.38D-03 DE=-2.67D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.857244652783038 Delta-E= -0.000266999515 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.857244652783038 IErMin= 9 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 7.92D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.582D-03-0.737D-03-0.126D-01 0.473D-01-0.830D-01 0.124D+00 Coeff-Com: -0.152D+00-0.577D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.581D-03-0.735D-03-0.126D-01 0.472D-01-0.828D-01 0.123D+00 Coeff: -0.152D+00-0.575D+00 0.165D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=5.18D-03 DE=-2.67D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.857081198416722 Delta-E= -0.000163454366 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.857081198416722 IErMin=10 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 5.54D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.488D-03-0.680D-03-0.638D-02 0.182D-01-0.210D-01 0.303D-01 Coeff-Com: 0.326D-01-0.435D+00-0.460D+00 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.487D-03-0.678D-03-0.636D-02 0.182D-01-0.210D-01 0.303D-01 Coeff: 0.325D-01-0.434D+00-0.458D+00 0.184D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=6.64D-03 DE=-1.63D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.856939687620525 Delta-E= -0.000141510796 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.856939687620525 IErMin=11 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 3.45D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.392D-03-0.415D-03-0.718D-02 0.232D-01-0.307D-01 0.263D-01 Coeff-Com: 0.215D-01 0.824D-01-0.755D+00 0.659D+00 0.981D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-03-0.415D-03-0.717D-02 0.231D-01-0.307D-01 0.262D-01 Coeff: 0.215D-01 0.823D-01-0.754D+00 0.657D+00 0.981D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.69D-03 DE=-1.42D-04 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.856897787418461 Delta-E= -0.000041900202 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.856897787418461 IErMin=12 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 2.46D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.704D-04-0.620D-03 0.519D-03 0.756D-02-0.204D-01 0.108D-01 Coeff-Com: 0.138D-01 0.564D-02 0.139D+00-0.753D+00-0.152D+00 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.703D-04-0.619D-03 0.519D-03 0.755D-02-0.204D-01 0.108D-01 Coeff: 0.137D-01 0.563D-02 0.139D+00-0.752D+00-0.152D+00 0.175D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=4.81D-03 DE=-4.19D-05 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.856860097887079 Delta-E= -0.000037689531 Rises=F Damp=F DIIS: error= 9.41D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.856860097887079 IErMin=13 ErrMin= 9.41D-05 ErrMax= 9.41D-05 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 9.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-04-0.923D-04 0.196D-02-0.735D-02 0.189D-01-0.369D-01 Coeff-Com: 0.503D-01 0.421D-01 0.264D-02-0.339D+00-0.369D+00 0.988D+00 Coeff-Com: 0.648D+00 Coeff: -0.588D-04-0.923D-04 0.196D-02-0.735D-02 0.189D-01-0.369D-01 Coeff: 0.503D-01 0.421D-01 0.264D-02-0.339D+00-0.369D+00 0.988D+00 Coeff: 0.648D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=1.14D-03 DE=-3.77D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.856854394203992 Delta-E= -0.000005703683 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.856854394203992 IErMin=14 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.253D-03-0.214D-02 0.104D-01-0.209D-01 0.247D-01 Coeff-Com: -0.240D-01 0.294D-01-0.287D-01 0.172D+00 0.812D-01-0.709D+00 Coeff-Com: -0.139D+00 0.161D+01 Coeff: 0.131D-03-0.253D-03-0.214D-02 0.104D-01-0.209D-01 0.247D-01 Coeff: -0.240D-01 0.294D-01-0.287D-01 0.172D+00 0.812D-01-0.709D+00 Coeff: -0.139D+00 0.161D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=1.23D-03 DE=-5.70D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.856852193924397 Delta-E= -0.000002200280 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.856852193924397 IErMin=15 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-04 0.794D-04-0.148D-02 0.351D-02-0.666D-02 0.113D-01 Coeff-Com: -0.192D-01 0.160D-01-0.153D-02 0.272D-01 0.184D-01-0.116D+00 Coeff-Com: -0.154D+00 0.175D+00 0.105D+01 Coeff: 0.463D-04 0.794D-04-0.148D-02 0.351D-02-0.666D-02 0.113D-01 Coeff: -0.192D-01 0.160D-01-0.153D-02 0.272D-01 0.184D-01-0.116D+00 Coeff: -0.154D+00 0.175D+00 0.105D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.54D-04 DE=-2.20D-06 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.856851866925354 Delta-E= -0.000000326999 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.856851866925354 IErMin=16 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-05-0.304D-04 0.759D-04-0.213D-03 0.155D-02-0.430D-02 Coeff-Com: -0.458D-03 0.313D-02 0.378D-02-0.127D-01-0.154D-01 0.805D-01 Coeff-Com: 0.344D-01-0.269D+00-0.337D+00 0.152D+01 Coeff: 0.885D-05-0.304D-04 0.759D-04-0.213D-03 0.155D-02-0.430D-02 Coeff: -0.458D-03 0.313D-02 0.378D-02-0.127D-01-0.154D-01 0.805D-01 Coeff: 0.344D-01-0.269D+00-0.337D+00 0.152D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=1.52D-04 DE=-3.27D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.856851792017551 Delta-E= -0.000000074908 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.856851792017551 IErMin=17 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.115D-04-0.270D-03 0.945D-03-0.175D-02 0.311D-02 Coeff-Com: -0.310D-02-0.782D-03 0.360D-04 0.523D-02 0.197D-02-0.158D-01 Coeff-Com: -0.167D-01 0.889D-01 0.101D+00-0.806D+00 0.164D+01 Coeff: 0.129D-04-0.115D-04-0.270D-03 0.945D-03-0.175D-02 0.311D-02 Coeff: -0.310D-02-0.782D-03 0.360D-04 0.523D-02 0.197D-02-0.158D-01 Coeff: -0.167D-01 0.889D-01 0.101D+00-0.806D+00 0.164D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.66D-05 DE=-7.49D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.856851778144346 Delta-E= -0.000000013873 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.856851778144346 IErMin=18 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-05-0.121D-04-0.683D-04 0.291D-03-0.417D-03-0.218D-03 Coeff-Com: -0.201D-03 0.515D-03 0.611D-03-0.337D-02-0.718D-03 0.122D-01 Coeff-Com: 0.469D-02-0.373D-01-0.345D-01 0.319D+00-0.999D+00 0.174D+01 Coeff: 0.552D-05-0.121D-04-0.683D-04 0.291D-03-0.417D-03-0.218D-03 Coeff: -0.201D-03 0.515D-03 0.611D-03-0.337D-02-0.718D-03 0.122D-01 Coeff: 0.469D-02-0.373D-01-0.345D-01 0.319D+00-0.999D+00 0.174D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.15D-05 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.856851774734878 Delta-E= -0.000000003409 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.856851774734878 IErMin=19 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-05-0.254D-05-0.844D-04 0.301D-03-0.463D-03 0.298D-03 Coeff-Com: 0.180D-03-0.360D-03-0.328D-03 0.210D-02-0.259D-03-0.488D-02 Coeff-Com: -0.232D-02 0.156D-01 0.203D-01-0.159D+00 0.536D+00-0.134D+01 Coeff-Com: 0.193D+01 Coeff: 0.419D-05-0.254D-05-0.844D-04 0.301D-03-0.463D-03 0.298D-03 Coeff: 0.180D-03-0.360D-03-0.328D-03 0.210D-02-0.259D-03-0.488D-02 Coeff: -0.232D-02 0.156D-01 0.203D-01-0.159D+00 0.536D+00-0.134D+01 Coeff: 0.193D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.41D-05 DE=-3.41D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.856851773875519 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773875519 IErMin=20 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05-0.424D-06-0.315D-04 0.879D-04-0.107D-03-0.722D-04 Coeff-Com: -0.153D-04 0.135D-03 0.954D-04-0.500D-03 0.262D-04 0.127D-02 Coeff-Com: 0.304D-03-0.325D-02-0.596D-02 0.382D-01-0.127D+00 0.366D+00 Coeff-Com: -0.932D+00 0.166D+01 Coeff: 0.120D-05-0.424D-06-0.315D-04 0.879D-04-0.107D-03-0.722D-04 Coeff: -0.153D-04 0.135D-03 0.954D-04-0.500D-03 0.262D-04 0.127D-02 Coeff: 0.304D-03-0.325D-02-0.596D-02 0.382D-01-0.127D+00 0.366D+00 Coeff: -0.932D+00 0.166D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=7.72D-06 DE=-8.59D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.856851773717608 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773717608 IErMin=20 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-06-0.904D-06 0.247D-04-0.790D-04 0.166D-03-0.151D-03 Coeff-Com: 0.718D-04-0.435D-04 0.150D-03-0.143D-03-0.109D-03 0.790D-04 Coeff-Com: -0.395D-03 0.167D-02-0.803D-02 0.233D-01-0.601D-01 0.194D+00 Coeff-Com: -0.784D+00 0.163D+01 Coeff: 0.294D-06-0.904D-06 0.247D-04-0.790D-04 0.166D-03-0.151D-03 Coeff: 0.718D-04-0.435D-04 0.150D-03-0.143D-03-0.109D-03 0.790D-04 Coeff: -0.395D-03 0.167D-02-0.803D-02 0.233D-01-0.601D-01 0.194D+00 Coeff: -0.784D+00 0.163D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=3.01D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.856851773688845 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773688845 IErMin=20 ErrMin= 7.89D-08 ErrMax= 7.89D-08 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-06-0.910D-05 0.480D-04-0.107D-03 0.851D-04-0.203D-04 Coeff-Com: 0.986D-05 0.505D-05 0.609D-04-0.189D-03-0.970D-04 0.801D-03 Coeff-Com: -0.716D-03-0.129D-03 0.592D-03-0.897D-02 0.178D-01 0.128D+00 Coeff-Com: -0.742D+00 0.161D+01 Coeff: -0.733D-06-0.910D-05 0.480D-04-0.107D-03 0.851D-04-0.203D-04 Coeff: 0.986D-05 0.505D-05 0.609D-04-0.189D-03-0.970D-04 0.801D-03 Coeff: -0.716D-03-0.129D-03 0.592D-03-0.897D-02 0.178D-01 0.128D+00 Coeff: -0.742D+00 0.161D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=8.15D-07 DE=-2.88D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.856851773685207 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773685207 IErMin=20 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 8.15D-14 BMatP= 4.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-05-0.309D-04 0.595D-04-0.431D-04 0.245D-04-0.179D-04 Coeff-Com: -0.582D-05-0.302D-04 0.803D-04 0.352D-04-0.337D-03 0.247D-03 Coeff-Com: 0.492D-03-0.185D-02 0.691D-02-0.143D-01-0.247D-01 0.216D+00 Coeff-Com: -0.892D+00 0.171D+01 Coeff: 0.696D-05-0.309D-04 0.595D-04-0.431D-04 0.245D-04-0.179D-04 Coeff: -0.582D-05-0.302D-04 0.803D-04 0.352D-04-0.337D-03 0.247D-03 Coeff: 0.492D-03-0.185D-02 0.691D-02-0.143D-01-0.247D-01 0.216D+00 Coeff: -0.892D+00 0.171D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.24D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.856851773683047 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.856851773683047 IErMin=20 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 8.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.04D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.33D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.45D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.915D-05 0.144D-04-0.639D-04-0.266D-04 0.216D-03 0.457D-05 Coeff-Com: -0.879D-03 0.301D-02-0.837D-02 0.171D-01-0.267D-01 0.274D-01 Coeff-Com: 0.919D-01-0.664D+00 0.156D+01 Coeff: 0.915D-05 0.144D-04-0.639D-04-0.266D-04 0.216D-03 0.457D-05 Coeff: -0.879D-03 0.301D-02-0.837D-02 0.171D-01-0.267D-01 0.274D-01 Coeff: 0.919D-01-0.664D+00 0.156D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.24D-07 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 3: E= 0.856851773681797 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.94D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.856851773681797 IErMin=16 ErrMin= 4.94D-09 ErrMax= 4.94D-09 EMaxC= 1.00D-01 BMatC= 3.20D-15 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.61D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.728D-05 0.141D-04 0.132D-04-0.675D-04-0.814D-06 0.368D-03 Coeff-Com: -0.119D-02 0.341D-02-0.740D-02 0.107D-01-0.134D-01-0.136D-01 Coeff-Com: 0.220D+00-0.970D+00 0.177D+01 Coeff: -0.728D-05 0.141D-04 0.132D-04-0.675D-04-0.814D-06 0.368D-03 Coeff: -0.119D-02 0.341D-02-0.740D-02 0.107D-01-0.134D-01-0.136D-01 Coeff: 0.220D+00-0.970D+00 0.177D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=7.24D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 26 Pass 2 IDiag 1: RMSDP=5.88D-09 MaxDP=7.24D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.856851773682 A.U. after 26 cycles Convg = 0.5879D-08 -V/T = 1.0068 KE=-1.258502640464D+02 PE=-9.357019432551D+02 EE= 5.045012944183D+02 Leave Link 502 at Tue May 4 17:55:44 2010, MaxMem= 117964800 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 -- -1.77665 -1.45800 -1.29952 -1.27054 -1.14865 Alpha occ. eigenvalues -- -1.13326 -1.05041 -0.94858 -0.92438 -0.87203 Alpha occ. eigenvalues -- -0.80933 -0.76827 -0.72069 -0.65824 -0.65107 Alpha occ. eigenvalues -- -0.62111 -0.60680 -0.58338 -0.55832 -0.54450 Alpha occ. eigenvalues -- -0.53482 -0.52199 -0.51561 -0.51175 -0.47603 Alpha occ. eigenvalues -- -0.47187 -0.45686 -0.45359 -0.44744 -0.44128 Alpha occ. eigenvalues -- -0.43580 -0.43081 -0.42416 -0.41854 -0.40292 Alpha occ. eigenvalues -- -0.36332 -0.30994 -0.25437 Alpha virt. eigenvalues -- 0.00739 0.03951 0.08635 0.11241 0.11541 Alpha virt. eigenvalues -- 0.12704 0.13188 0.14067 0.14420 0.14693 Alpha virt. eigenvalues -- 0.14784 0.15261 0.15536 0.15596 0.16078 Alpha virt. eigenvalues -- 0.16252 0.16571 0.16911 0.17563 0.17689 Alpha virt. eigenvalues -- 0.17859 0.18166 0.18267 0.18545 0.18873 Alpha virt. eigenvalues -- 0.18920 0.19029 0.19111 0.19314 0.19550 Alpha virt. eigenvalues -- 0.19606 0.19953 0.20053 0.20258 0.21457 Alpha virt. eigenvalues -- 0.21632 0.22230 0.22824 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.77665 -1.45800 -1.29952 -1.27054 -1.14865 1 1 C 1S 0.35071 -0.21998 -0.05820 0.28296 0.24940 2 1PX -0.05236 0.07650 -0.05671 0.13116 -0.10035 3 1PY 0.10691 0.00499 -0.11301 -0.04536 0.01934 4 1PZ 0.01080 -0.01916 0.07371 0.02202 -0.04826 5 2 C 1S 0.17203 -0.01782 -0.09958 0.46190 -0.07396 6 1PX -0.06962 0.06037 0.00590 -0.02091 -0.09199 7 1PY 0.04479 0.04618 -0.04393 0.07333 -0.07386 8 1PZ -0.01083 0.00155 0.03035 -0.01919 -0.01207 9 3 C 1S 0.14183 0.18071 -0.08395 0.41667 -0.26126 10 1PX -0.06397 -0.02941 0.04140 -0.06180 0.03998 11 1PY 0.00430 0.08447 0.03140 -0.05847 -0.01845 12 1PZ -0.00449 -0.00070 0.02835 -0.00406 0.02248 13 4 C 1S 0.20276 0.37272 -0.05965 0.17247 -0.25429 14 1PX -0.06269 -0.01001 0.07586 0.12013 0.05470 15 1PY -0.03435 0.04671 0.08739 -0.08127 0.10403 16 1PZ 0.01221 0.04744 0.06279 0.03101 0.04529 17 5 C 1S 0.28182 0.21248 -0.25132 -0.15216 -0.23000 18 1PX -0.01387 0.07640 0.01721 0.10670 -0.08138 19 1PY -0.07106 0.05793 0.07888 -0.01756 -0.04664 20 1PZ 0.07489 0.06031 -0.00764 -0.03238 -0.03622 21 6 C 1S 0.41707 -0.11167 -0.26321 -0.11047 0.18866 22 1PX 0.03933 0.03542 -0.06088 0.07569 -0.04146 23 1PY -0.00772 0.10825 -0.05687 -0.11943 -0.15471 24 1PZ 0.12226 -0.05259 0.00438 -0.02318 0.04711 25 7 H 1S 0.03936 -0.01007 -0.01730 0.15115 -0.02552 26 8 H 1S 0.03284 0.06509 -0.00997 0.13912 -0.08280 27 9 H 1S 0.07782 0.07947 -0.07218 -0.07914 -0.08502 28 10 H 1S 0.12745 -0.05338 -0.06908 -0.06522 0.08657 29 11 C 1S 0.15772 -0.21773 0.25532 0.17666 0.10136 30 1PX 0.02002 -0.01080 -0.02775 0.04317 0.04204 31 1PY 0.06965 -0.05468 0.00742 0.01580 0.05000 32 1PZ 0.00356 -0.02016 0.09261 0.00291 -0.09326 33 12 H 1S 0.03886 -0.06367 0.08658 0.07147 0.03146 34 13 H 1S 0.06654 -0.08439 0.08467 0.05141 0.05888 35 14 C 1S 0.10685 -0.18183 0.40777 0.07805 -0.24329 36 1PX 0.01726 -0.01867 0.02464 0.01781 -0.00094 37 1PY 0.03610 -0.03348 0.06354 -0.02194 -0.05740 38 1PZ -0.03018 0.03881 -0.02509 -0.03478 -0.06018 39 15 H 1S 0.03099 -0.05890 0.14284 0.02459 -0.09231 40 16 H 1S 0.03046 -0.05731 0.14498 0.03188 -0.10141 41 17 C 1S 0.15903 -0.15174 0.38301 -0.07617 -0.31974 42 1PX 0.01060 0.00855 -0.01480 0.01246 0.01711 43 1PY 0.01155 0.03487 -0.05993 -0.06447 0.03231 44 1PZ -0.06851 0.04796 -0.03708 0.02062 -0.01223 45 18 H 1S 0.06806 -0.04223 0.14241 -0.01534 -0.11983 46 19 H 1S 0.04122 -0.04036 0.13436 -0.03646 -0.13172 47 20 C 1S 0.34482 -0.12778 0.11132 -0.26401 -0.06268 48 1PX 0.07170 0.00804 -0.02340 0.00038 0.01341 49 1PY -0.02158 0.10039 -0.06076 -0.09207 -0.03078 50 1PZ -0.07775 0.01726 0.14344 0.00946 -0.13802 51 21 H 1S 0.32123 -0.14083 -0.06204 -0.02223 0.13976 52 22 H 1S 0.11568 -0.05348 0.03537 -0.10885 -0.01195 53 23 C 1S 0.07580 0.33675 0.18723 0.12628 0.18339 54 1PX -0.02520 -0.06558 -0.01855 0.01179 -0.00451 55 1PY -0.02535 -0.05610 0.01346 -0.04007 0.08190 56 1PZ 0.00670 0.04519 0.06245 0.00090 0.10235 57 24 H 1S 0.02210 0.10422 0.05970 0.03565 0.06959 58 25 H 1S 0.02443 0.11551 0.06633 0.06589 0.06248 59 26 C 1S 0.06805 0.31943 0.27606 0.02280 0.38365 60 1PX -0.01040 -0.00924 -0.00392 0.03698 0.01524 61 1PY -0.02630 -0.07776 -0.04634 -0.00274 -0.01495 62 1PZ -0.01346 -0.05225 -0.01546 -0.02307 -0.01029 63 27 H 1S 0.01674 0.09619 0.09532 0.01378 0.15246 64 28 H 1S 0.02664 0.11261 0.09844 -0.00976 0.14126 65 29 C 1S 0.11773 0.29442 0.24279 -0.06156 0.15290 66 1PX -0.01857 0.01894 0.00900 0.07925 0.05573 67 1PY -0.01124 0.04716 0.04556 -0.00733 0.10820 68 1PZ -0.04097 -0.07611 -0.01336 0.00501 0.00873 69 30 H 1S 0.06713 0.13425 0.08070 0.04548 0.01122 70 31 H 1S 0.03383 0.08097 0.09253 -0.03129 0.05286 71 32 C 1S 0.21943 0.19259 0.08532 -0.30682 -0.09438 72 1PX 0.01558 0.08482 0.02839 0.03297 0.02798 73 1PY -0.06339 0.04625 0.00691 0.04135 0.03678 74 1PZ -0.04841 -0.01487 0.08319 0.03198 0.04183 75 33 H 1S 0.05761 0.06133 0.04876 -0.11221 -0.02549 76 34 H 1S 0.14059 0.14538 -0.03486 -0.15302 -0.09262 6 7 8 9 10 O O O O O Eigenvalues -- -1.13326 -1.05041 -0.94858 -0.92438 -0.87203 1 1 C 1S -0.04539 0.08037 0.00920 0.16050 0.29268 2 1PX -0.14086 0.03341 -0.10526 0.22781 -0.00966 3 1PY -0.05396 -0.14253 -0.12681 -0.10017 -0.02324 4 1PZ -0.03238 0.01007 0.04243 0.06845 0.00835 5 2 C 1S -0.30201 0.09131 -0.09008 0.35953 -0.12533 6 1PX -0.01764 -0.03064 0.02022 -0.10200 -0.22889 7 1PY -0.04893 -0.04622 -0.00923 -0.14180 -0.08695 8 1PZ -0.00948 -0.00312 0.01370 -0.00364 -0.02082 9 3 C 1S -0.16976 -0.07728 0.09452 -0.26519 -0.27914 10 1PX 0.01819 -0.02813 0.03961 -0.02390 -0.08625 11 1PY 0.13267 -0.06163 0.09883 -0.19349 0.14487 12 1PZ -0.04706 0.01337 -0.00170 -0.00416 -0.03169 13 4 C 1S 0.24284 -0.08205 0.14516 -0.14977 0.22838 14 1PX -0.05123 -0.15697 0.13526 -0.12428 -0.09376 15 1PY 0.10478 -0.04994 0.05734 0.17425 0.07340 16 1PZ -0.07924 -0.01759 0.05350 -0.07858 -0.04587 17 5 C 1S 0.30780 0.17072 -0.23509 0.12548 0.05716 18 1PX 0.04734 -0.02089 0.06014 -0.03962 0.20417 19 1PY 0.01639 0.04917 0.10974 0.13260 0.05854 20 1PZ -0.01714 0.02888 0.06846 0.00737 0.02082 21 6 C 1S 0.12510 -0.08085 -0.22193 -0.18259 -0.12412 22 1PX 0.01116 0.05071 -0.09830 0.05637 0.15950 23 1PY 0.06076 0.05855 -0.08870 0.05987 -0.14294 24 1PZ -0.06394 -0.06740 0.09700 -0.00887 0.02058 25 7 H 1S -0.10560 0.04954 -0.02590 0.18390 -0.08034 26 8 H 1S -0.05798 -0.04895 0.06398 -0.12876 -0.16211 27 9 H 1S 0.12347 0.08714 -0.08133 0.11810 -0.00608 28 10 H 1S 0.05530 -0.04374 -0.04823 -0.10334 -0.13957 29 11 C 1S 0.28060 0.36478 0.30081 -0.04195 -0.00789 30 1PX -0.04170 0.00588 0.00385 0.08638 0.11566 31 1PY -0.01439 -0.04998 -0.00881 0.00068 0.08819 32 1PZ 0.03999 0.01303 -0.07929 -0.00353 -0.09552 33 12 H 1S 0.10753 0.17149 0.13559 0.00108 -0.01838 34 13 H 1S 0.11791 0.13348 0.14621 -0.05993 -0.02627 35 14 C 1S 0.24670 0.13696 -0.20427 -0.05428 -0.23678 36 1PX -0.00049 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1PX 0.99930 11 1PY 0.90933 12 1PZ 1.18727 13 4 C 1S 1.20841 14 1PX 0.93420 15 1PY 0.95267 16 1PZ 0.88731 17 5 C 1S 1.17715 18 1PX 1.00000 19 1PY 0.94988 20 1PZ 1.15645 21 6 C 1S 1.14914 22 1PX 1.00651 23 1PY 0.96045 24 1PZ 0.76229 25 7 H 1S 0.86653 26 8 H 1S 0.86995 27 9 H 1S 0.85416 28 10 H 1S 0.87193 29 11 C 1S 1.20661 30 1PX 0.96140 31 1PY 0.96968 32 1PZ 0.95410 33 12 H 1S 0.90659 34 13 H 1S 0.92910 35 14 C 1S 1.21719 36 1PX 1.01267 37 1PY 0.97597 38 1PZ 0.96104 39 15 H 1S 0.91926 40 16 H 1S 0.91642 41 17 C 1S 1.20135 42 1PX 1.03489 43 1PY 0.93133 44 1PZ 0.93381 45 18 H 1S 0.90720 46 19 H 1S 0.90808 47 20 C 1S 1.27039 48 1PX 1.06119 49 1PY 1.01693 50 1PZ 1.06030 51 21 H 1S 0.56974 52 22 H 1S 0.91945 53 23 C 1S 1.20822 54 1PX 0.99848 55 1PY 0.94294 56 1PZ 0.97731 57 24 H 1S 0.90991 58 25 H 1S 0.90832 59 26 C 1S 1.21142 60 1PX 0.99993 61 1PY 0.97815 62 1PZ 0.96863 63 27 H 1S 0.91487 64 28 H 1S 0.91881 65 29 C 1S 1.23108 66 1PX 0.97264 67 1PY 0.99254 68 1PZ 0.98935 69 30 H 1S 0.86479 70 31 H 1S 0.92151 71 32 C 1S 1.25954 72 1PX 0.97409 73 1PY 0.96528 74 1PZ 1.04880 75 33 H 1S 0.92142 76 34 H 1S 0.80750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.999507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.308919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.982585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.878383 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 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C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.908076 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.408805 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.569740 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.919453 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 4.126947 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909913 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 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 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0.000000 0.000000 0.864787 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.921514 0.000000 0.000000 0.000000 32 C 0.000000 4.247703 0.000000 0.000000 33 H 0.000000 0.000000 0.921418 0.000000 34 H 0.000000 0.000000 0.000000 0.807497 Mulliken atomic charges: 1 1 C -0.454378 2 C 0.000493 3 C -0.308919 4 C 0.017415 5 C -0.283487 6 C 0.121617 7 H 0.133472 8 H 0.130048 9 H 0.145843 10 H 0.128072 11 C -0.091789 12 H 0.093406 13 H 0.070905 14 C -0.166870 15 H 0.080740 16 H 0.083584 17 C -0.101384 18 H 0.092801 19 H 0.091924 20 C -0.408805 21 H 0.430260 22 H 0.080547 23 C -0.126947 24 H 0.090087 25 H 0.091685 26 C -0.158131 27 H 0.085133 28 H 0.081193 29 C -0.185597 30 H 0.135213 31 H 0.078486 32 C -0.247703 33 H 0.078582 34 H 0.192503 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.454378 2 C 0.133965 3 C -0.178870 4 C 0.017415 5 C -0.137644 6 C 0.679949 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.072521 12 H 0.000000 13 H 0.000000 14 C -0.002545 15 H 0.000000 16 H 0.000000 17 C 0.083341 18 H 0.000000 19 H 0.000000 20 C -0.328258 21 H 0.000000 22 H 0.000000 23 C 0.054825 24 H 0.000000 25 H 0.000000 26 C 0.008196 27 H 0.000000 28 H 0.000000 29 C 0.028102 30 H 0.000000 31 H 0.000000 32 C 0.023382 33 H 0.000000 34 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= -1.2858 Y= 0.4809 Z= 0.3972 Tot= 1.4291 N-N= 5.579077646569D+02 E-N=-9.357019432844D+02 KE=-1.258502640464D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.776651 -2.756990 2 O -1.458000 -2.501971 3 O -1.299520 -2.337666 4 O -1.270540 -2.360804 5 O -1.148645 -2.182059 6 O -1.133258 -2.185532 7 O -1.050405 -2.036636 8 O -0.948583 -1.969584 9 O -0.924378 -1.914797 10 O -0.872029 -1.881626 11 O -0.809332 -1.743868 12 O -0.768274 -1.663243 13 O -0.720689 -1.668104 14 O -0.658241 -1.609801 15 O -0.651068 -1.551019 16 O -0.621114 -1.594157 17 O -0.606802 -1.520807 18 O -0.583377 -1.430243 19 O -0.558319 -1.536235 20 O -0.544498 -1.345958 21 O -0.534821 -1.431887 22 O -0.521988 -1.445043 23 O -0.515607 -1.513196 24 O -0.511752 -1.411211 25 O -0.476030 -1.391827 26 O -0.471871 -1.309317 27 O -0.456858 -1.393034 28 O -0.453587 -1.397581 29 O -0.447441 -1.378829 30 O -0.441282 -1.377152 31 O -0.435798 -1.370208 32 O -0.430807 -1.435959 33 O -0.424161 -1.302667 34 O -0.418538 -1.286858 35 O -0.402916 -1.262065 36 O -0.363315 -1.459819 37 O -0.309939 -1.467378 38 O -0.254371 -1.500003 39 V 0.007392 -1.477635 40 V 0.039509 -1.449375 41 V 0.086347 -1.400566 42 V 0.112409 -1.306312 43 V 0.115412 -0.927892 44 V 0.127040 -1.274570 45 V 0.131877 -1.148075 46 V 0.140665 -1.186103 47 V 0.144199 -1.263096 48 V 0.146932 -1.167351 49 V 0.147838 -1.027219 50 V 0.152608 -1.201296 51 V 0.155363 -1.185223 52 V 0.155963 -1.257603 53 V 0.160785 -1.167407 54 V 0.162522 -1.177505 55 V 0.165714 -1.074101 56 V 0.169111 -1.143197 57 V 0.175628 -1.100828 58 V 0.176889 -1.038788 59 V 0.178593 -1.111481 60 V 0.181665 -0.999671 61 V 0.182671 -1.012111 62 V 0.185448 -0.881625 63 V 0.188729 -1.024150 64 V 0.189199 -1.007570 65 V 0.190289 -1.077435 66 V 0.191109 -0.949672 67 V 0.193139 -1.047704 68 V 0.195504 -1.007609 69 V 0.196056 -0.922228 70 V 0.199534 -1.020671 71 V 0.200530 -1.182707 72 V 0.202577 -0.955640 73 V 0.214574 -1.012116 74 V 0.216318 -1.117412 75 V 0.222296 -1.284158 76 V 0.228243 -1.234274 Total kinetic energy from orbitals=-1.258502640464D+02 Leave Link 601 at Tue May 4 17:55:44 2010, MaxMem= 117964800 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 May 4 17:55:45 2010, MaxMem= 117964800 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 May 4 17:55:45 2010, MaxMem= 117964800 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 May 4 17:55:46 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.05874482D-01 1.89181004D-01 1.56259479D-01 Cartesian Forces: Max 0.365411488 RMS 0.083014159 Leave Link 716 at Tue May 4 17:55:46 2010, MaxMem= 117964800 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: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue May 4 17:55:46 2010, MaxMem= 117964800 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 203.1837866665 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue May 4 17:55:47 2010, MaxMem= 117964800 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 6.143D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue May 4 17:55:47 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:55:47 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from file: "/work/mvacher/gdv/OniomCI/orbitals_cas_631gd.chk " Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue May 4 17:55:47 2010, MaxMem= 117964800 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 May 4 17:55:49 2010, MaxMem= 117964800 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 -0.086332 CU -0.056688 UV -0.084494 TOTAL -230.647196 ITN= 1 MaxIt= 64 E= -230.4196819321 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6007931040 DE=-1.81D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6692934102 DE=-6.85D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7125298646 DE=-4.32D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7331322687 DE=-2.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7450703162 DE=-1.19D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7495969569 DE=-4.53D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7536816950 DE=-4.08D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7550429474 DE=-1.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7559883823 DE=-9.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7569826343 DE=-9.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7577131275 DE=-7.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7579296179 DE=-2.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7580404854 DE=-1.11D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7580630042 DE=-2.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7580659589 DE=-2.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7580667059 DE=-7.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7580670217 DE=-3.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.7580671874 DE=-1.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.7580672849 DE=-9.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.7580673434 DE=-5.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.7580673788 DE=-3.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.7580674003 DE=-2.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.7580674135 DE=-1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.7580674215 DE=-8.07D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7580674265 ( 1) 0.9366533 ( 3)-0.1626447 ( 31)-0.1418625 ( 17)-0.1392720 ( 13) 0.1200745 ( 36) 0.1139921 ( 64)-0.1115025 ( 60)-0.0425943 ( 29)-0.0406827 ( 101)-0.0395788 ( 42)-0.0351876 ( 69)-0.0345930 ( 67) 0.0344055 ( 14)-0.0337721 ( 11)-0.0337465 ( 40)-0.0326001 ( 78) 0.0306699 ( 105) 0.0277090 ( 142)-0.0257332 ( 135) 0.0149293 ( 171) 0.0141218 ( 70) 0.0129796 ( 71)-0.0128492 ( 160)-0.0127713 ( 145) 0.0106110 ( 39) 0.0104380 ( 116)-0.0102816 ( 35)-0.0100810 ( 163) 0.0099992 ( 98) 0.0098904 ( 77)-0.0097216 ( 65) 0.0094037 ( 133) 0.0085364 ( 110) 0.0080936 ( 113) 0.0074015 ( 146) 0.0069041 ( 103)-0.0068188 ( 68) 0.0063436 ( 63)-0.0063222 ( 57)-0.0058292 ( 115)-0.0056067 ( 53)-0.0056027 ( 144) 0.0055236 ( 138)-0.0051588 ( 102) 0.0050830 ( 175)-0.0050222 ( 50) 0.0048480 ( 51) 0.0047604 ( 91)-0.0045245 ( 84)-0.0043131 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195799D+01 2 -0.596205D-06 0.190057D+01 3 -0.377256D-06 -0.622666D-06 0.188709D+01 4 -0.437898D-07 -0.248364D-05 -0.144020D-06 0.114115D+00 5 -0.990849D-07 0.284477D-06 0.257141D-05 0.645185D-06 0.100713D+00 6 -0.101280D-06 -0.221502D-07 0.102627D-06 -0.420361D-06 -0.635432D-06 6 6 0.395210D-01 MCSCF converged. Leave Link 510 at Tue May 4 17:56:55 2010, MaxMem= 117964800 cpu: 66.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.97013 -0.11178 -0.13844 -0.06400 -0.03312 2 2S -0.02707 -0.00327 -0.00400 -0.00192 -0.00112 3 2PX -0.00012 -0.00016 -0.00001 -0.00001 -0.00003 4 2PY -0.00021 -0.00009 -0.00016 -0.00010 -0.00006 5 2PZ 0.00001 -0.00004 0.00006 -0.00003 0.00000 6 3S 0.01290 0.00728 0.00565 0.00666 0.00223 7 3PX 0.00109 0.00245 0.00015 0.00119 0.00070 8 3PY 0.00186 0.00164 0.00165 0.00250 0.00085 9 3PZ -0.00058 -0.00008 -0.00061 -0.00067 -0.00019 10 4XX 0.00163 -0.00023 -0.00008 -0.00015 0.00004 11 4YY 0.00200 -0.00001 -0.00001 -0.00018 0.00005 12 4ZZ 0.00221 0.00015 0.00013 -0.00003 0.00000 13 4XY 0.00003 -0.00001 0.00012 0.00008 0.00001 14 4XZ -0.00017 -0.00008 -0.00014 -0.00010 0.00002 15 4YZ 0.00016 0.00003 0.00015 0.00011 -0.00001 16 2 C 1S -0.17922 0.72382 0.10008 0.05934 0.02736 17 2S -0.00478 0.02063 0.00274 0.00180 0.00074 18 2PX -0.00016 -0.00014 -0.00004 -0.00001 -0.00001 19 2PY 0.00001 0.00026 -0.00003 0.00004 -0.00006 20 2PZ -0.00009 -0.00009 0.00000 -0.00004 0.00000 21 3S -0.00313 -0.01568 -0.00197 -0.00496 -0.00176 22 3PX 0.00192 0.00166 0.00051 0.00117 0.00075 23 3PY -0.00082 -0.00359 -0.00024 -0.00191 -0.00059 24 3PZ 0.00065 0.00100 0.00010 0.00059 0.00039 25 4XX 0.00076 -0.00094 -0.00008 0.00003 -0.00005 26 4YY 0.00060 -0.00100 -0.00022 -0.00002 -0.00003 27 4ZZ 0.00059 -0.00162 -0.00025 -0.00006 -0.00008 28 4XY 0.00005 0.00019 -0.00001 0.00001 0.00000 29 4XZ 0.00002 0.00015 0.00006 0.00002 0.00000 30 4YZ -0.00003 -0.00010 -0.00005 -0.00004 -0.00001 31 3 C 1S -0.03027 -0.65951 0.14883 -0.07574 0.18333 32 2S -0.00074 -0.01861 0.00403 -0.00218 0.00497 33 2PX -0.00003 0.00021 0.00000 0.00004 0.00005 34 2PY -0.00002 0.00012 0.00002 0.00001 -0.00010 35 2PZ 0.00000 0.00005 0.00001 0.00002 0.00010 36 3S 0.00123 0.01447 -0.00148 0.00494 0.00305 37 3PX -0.00054 -0.00350 -0.00009 -0.00212 -0.00178 38 3PY 0.00019 -0.00106 -0.00028 -0.00023 0.00098 39 3PZ -0.00031 -0.00066 -0.00004 -0.00044 -0.00070 40 4XX 0.00001 0.00099 -0.00026 0.00001 -0.00058 41 4YY 0.00006 0.00066 -0.00020 -0.00004 -0.00080 42 4ZZ 0.00010 0.00141 -0.00037 0.00009 -0.00059 43 4XY 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0.00747 -0.00140 0.00130 0.00002 84 3PZ 0.00054 -0.00107 0.00200 0.03465 -0.00005 85 4XX -0.00055 -0.00090 0.00078 0.00002 0.00004 86 4YY 0.00205 0.00181 -0.00027 0.00009 -0.00018 87 4ZZ -0.00069 -0.00023 -0.00061 -0.00005 0.00001 88 4XY 0.00048 0.00009 0.00024 0.00000 0.00001 89 4XZ 0.00002 -0.00001 0.00003 0.00034 0.00000 90 4YZ 0.00001 -0.00001 0.00001 0.00111 -0.00001 91 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 92 2S 0.00010 -0.00001 -0.00004 -0.00002 0.00000 93 8 H 1S 0.00001 0.00010 -0.00003 0.00002 0.00000 94 2S 0.00029 0.00145 -0.00005 0.00026 0.00000 95 9 H 1S 0.03647 0.01514 0.04586 0.01349 -0.00045 96 2S 0.01883 0.01151 0.03466 0.00936 -0.00098 97 10 H 1S -0.00121 -0.00487 0.00003 -0.00033 0.00006 98 2S -0.00382 -0.00916 -0.00311 -0.00062 0.00059 99 11 H 1S 0.00001 0.00003 0.00008 -0.00002 0.00000 100 2S 0.00028 0.00020 0.00155 -0.00002 0.00000 101 12 H 1S -0.00011 -0.00105 -0.00335 0.00000 -0.00001 102 2S -0.00045 -0.00444 -0.00660 -0.00108 -0.00026 71 72 73 74 75 71 4YY 0.00186 72 4ZZ -0.00010 0.00052 73 4XY 0.00000 0.00000 0.00171 74 4XZ 0.00000 0.00000 0.00000 0.00105 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 76 6 C 1S -0.00017 0.00000 -0.00014 0.00000 0.00000 77 2S 0.00231 -0.00035 0.00151 0.00005 0.00001 78 2PX 0.00286 -0.00018 0.00000 0.00000 0.00002 79 2PY 0.00129 -0.00054 0.00269 0.00014 0.00005 80 2PZ 0.00014 0.00001 0.00006 0.00040 0.00156 81 3S 0.00236 -0.00080 0.00047 0.00002 0.00001 82 3PX 0.00201 -0.00019 0.00022 0.00001 0.00001 83 3PY 0.00023 -0.00059 0.00020 0.00004 0.00001 84 3PZ 0.00012 -0.00003 0.00001 0.00031 0.00120 85 4XX -0.00018 -0.00001 0.00001 0.00000 -0.00002 86 4YY 0.00028 -0.00001 -0.00001 0.00000 0.00003 87 4ZZ -0.00003 0.00001 -0.00003 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00004 0.00000 -0.00001 89 4XZ 0.00002 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00004 0.00000 -0.00001 -0.00004 -0.00004 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00376 0.00010 0.00287 0.00065 0.00261 96 2S 0.00268 0.00054 0.00048 0.00006 0.00038 97 10 H 1S -0.00004 0.00000 0.00005 0.00000 0.00001 98 2S -0.00056 0.00004 0.00006 0.00002 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00001 0.00000 0.00005 -0.00001 0.00001 102 2S 0.00026 -0.00007 0.00022 -0.00009 0.00003 76 77 78 79 80 76 6 C 1S 2.05986 77 2S -0.02076 0.29420 78 2PX 0.00000 0.00000 0.38698 79 2PY 0.00000 0.00000 0.00000 0.38990 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33111 81 3S -0.02691 0.18464 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11833 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08741 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12778 85 4XX -0.00070 0.00680 0.00000 0.00000 0.00000 86 4YY -0.00046 0.00345 0.00000 0.00000 0.00000 87 4ZZ -0.00008 -0.00479 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00014 0.00013 0.00006 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 -0.00017 -0.00001 -0.00055 -0.00006 96 2S 0.00013 -0.00192 -0.00010 -0.00633 -0.00070 97 10 H 1S -0.00210 0.03191 0.08618 0.00092 0.01050 98 2S -0.00112 0.01294 0.04397 0.00049 0.00530 99 11 H 1S 0.00000 -0.00021 0.00000 -0.00058 -0.00011 100 2S 0.00018 -0.00271 0.00003 -0.00655 -0.00138 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00017 0.00019 -0.00001 81 82 83 84 85 81 3S 0.18186 82 3PX 0.00000 0.12342 83 3PY 0.00000 0.00000 0.06882 84 3PZ 0.00000 0.00000 0.00000 0.16064 85 4XX 0.00503 0.00000 0.00000 0.00000 0.00241 86 4YY 0.00216 0.00000 0.00000 0.00000 -0.00041 87 4ZZ -0.00305 0.00000 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 -0.00001 0.00009 0.00003 0.00000 92 2S 0.00033 0.00062 0.00084 0.00030 -0.00001 93 8 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2S 0.00017 0.00004 0.00000 0.00000 0.00000 95 9 H 1S -0.00092 0.00031 -0.00409 -0.00097 -0.00001 96 2S -0.00259 0.00026 -0.01034 -0.00212 -0.00022 97 10 H 1S 0.03559 0.06627 0.00066 0.00773 0.00908 98 2S 0.01747 0.05153 0.00050 0.00599 0.00607 99 11 H 1S -0.00153 -0.00016 -0.00476 -0.00051 -0.00001 100 2S -0.00534 -0.00018 -0.01153 -0.00231 -0.00023 101 12 H 1S 0.00001 0.00001 0.00009 -0.00001 0.00000 102 2S 0.00031 0.00071 0.00104 -0.00008 -0.00002 86 87 88 89 90 86 4YY 0.00146 87 4ZZ -0.00013 0.00049 88 4XY 0.00000 0.00000 0.00140 89 4XZ 0.00000 0.00000 0.00000 0.00097 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00006 0.00000 -0.00001 0.00000 0.00002 96 2S 0.00023 0.00010 -0.00005 0.00000 0.00007 97 10 H 1S -0.00122 -0.00043 0.00015 0.00205 0.00006 98 2S -0.00288 -0.00030 0.00002 0.00029 0.00002 99 11 H 1S 0.00009 0.00000 0.00000 0.00000 0.00002 100 2S 0.00048 -0.00005 0.00002 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20998 92 2S 0.08560 0.09121 93 8 H 1S -0.00001 -0.00031 0.21095 94 2S -0.00031 -0.00096 0.08832 0.09562 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20995 96 2S 0.00000 0.00001 0.00000 -0.00010 0.08554 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00010 0.00000 0.00001 -0.00032 99 11 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 100 2S -0.00028 -0.00084 0.00000 -0.00010 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00037 0.00000 102 2S 0.00000 -0.00010 -0.00042 -0.00103 -0.00029 96 97 98 99 100 96 2S 0.09109 97 10 H 1S -0.00031 0.21112 98 2S -0.00099 0.08867 0.09638 99 11 H 1S 0.00000 -0.00002 -0.00039 0.20468 100 2S -0.00010 -0.00044 -0.00104 0.09008 0.10230 101 12 H 1S -0.00018 0.00000 0.00000 0.00000 0.00000 102 2S -0.00089 0.00000 -0.00011 0.00000 0.00001 101 102 101 12 H 1S 0.20523 102 2S 0.09021 0.10239 Gross orbital populations: 1 1 1 C 1S 1.99657 2 2S 0.66395 3 2PX 0.73627 4 2PY 0.68388 5 2PZ 0.57384 6 3S 0.49583 7 3PX 0.23614 8 3PY 0.34313 9 3PZ 0.40587 10 4XX 0.02547 11 4YY 0.01587 12 4ZZ -0.01113 13 4XY 0.01637 14 4XZ 0.00766 15 4YZ 0.00490 16 2 C 1S 1.99656 17 2S 0.66782 18 2PX 0.73654 19 2PY 0.72773 20 2PZ 0.55768 21 3S 0.48559 22 3PX 0.22359 23 3PY 0.29084 24 3PZ 0.43955 25 4XX 0.02091 26 4YY 0.02676 27 4ZZ -0.01529 28 4XY 0.01585 29 4XZ 0.00650 30 4YZ 0.00512 31 3 C 1S 1.99656 32 2S 0.66564 33 2PX 0.71366 34 2PY 0.72941 35 2PZ 0.55558 36 3S 0.50733 37 3PX 0.35062 38 3PY 0.18298 39 3PZ 0.44482 40 4XX 0.03006 41 4YY 0.02037 42 4ZZ -0.01512 43 4XY 0.01261 44 4XZ 0.00370 45 4YZ 0.00689 46 4 C 1S 1.99657 47 2S 0.66442 48 2PX 0.71285 49 2PY 0.70691 50 2PZ 0.57762 51 3S 0.49562 52 3PX 0.25152 53 3PY 0.32782 54 3PZ 0.40227 55 4XX 0.01729 56 4YY 0.02475 57 4ZZ -0.01034 58 4XY 0.01508 59 4XZ 0.00650 60 4YZ 0.00601 61 5 C 1S 1.99655 62 2S 0.66810 63 2PX 0.71264 64 2PY 0.72187 65 2PZ 0.59053 66 3S 0.48402 67 3PX 0.25123 68 3PY 0.29153 69 3PZ 0.40780 70 4XX 0.01490 71 4YY 0.02380 72 4ZZ -0.00763 73 4XY 0.01316 74 4XZ 0.00780 75 4YZ 0.00793 76 6 C 1S 1.99657 77 2S 0.66587 78 2PX 0.70234 79 2PY 0.71891 80 2PZ 0.57745 81 3S 0.50733 82 3PX 0.36135 83 3PY 0.20452 84 3PZ 0.41283 85 4XX 0.02577 86 4YY 0.01762 87 4ZZ -0.00981 88 4XY 0.01135 89 4XZ 0.00593 90 4YZ 0.00768 91 7 H 1S 0.53019 92 2S 0.26827 93 8 H 1S 0.53218 94 2S 0.27650 95 9 H 1S 0.53012 96 2S 0.26808 97 10 H 1S 0.53251 98 2S 0.27727 99 11 H 1S 0.51628 100 2S 0.29069 101 12 H 1S 0.51762 102 2S 0.29001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945715 0.531382 -0.053768 -0.032624 -0.044618 0.524028 2 C 0.531382 4.910404 0.528643 -0.044670 -0.022185 -0.048965 3 C -0.053768 0.528643 4.960082 0.522889 -0.048421 -0.030711 4 C -0.032624 -0.044670 0.522889 4.948681 0.530238 -0.054194 5 C -0.044618 -0.022185 -0.048421 0.530238 4.910171 0.528940 6 C 0.524028 -0.048965 -0.030711 -0.054194 0.528940 4.960875 7 H -0.030218 0.384202 -0.029945 0.002458 0.000035 0.002617 8 H 0.003008 -0.033043 0.387734 -0.031322 0.002462 0.000256 9 H 0.002429 0.000034 0.002607 -0.030552 0.384727 -0.029949 10 H -0.031438 0.002483 0.000252 0.003141 -0.033386 0.387610 11 H 0.380467 -0.025065 0.002374 0.000233 0.002512 -0.037321 12 H 0.000259 0.002512 -0.036614 0.380610 -0.026255 0.002501 7 8 9 10 11 12 1 C -0.030218 0.003008 0.002429 -0.031438 0.380467 0.000259 2 C 0.384202 -0.033043 0.000034 0.002483 -0.025065 0.002512 3 C -0.029945 0.387734 0.002607 0.000252 0.002374 -0.036614 4 C 0.002458 -0.031322 -0.030552 0.003141 0.000233 0.380610 5 C 0.000035 0.002462 0.384727 -0.033386 0.002512 -0.026255 6 C 0.002617 0.000256 -0.029949 0.387610 -0.037321 0.002501 7 H 0.472392 -0.001583 0.000010 -0.000106 -0.001284 -0.000108 8 H -0.001583 0.483209 -0.000107 0.000008 -0.000107 -0.001838 9 H 0.000010 -0.000107 0.472114 -0.001630 -0.000108 -0.001371 10 H -0.000106 0.000008 -0.001630 0.484848 -0.001883 -0.000115 11 H -0.001284 -0.000107 -0.000108 -0.001883 0.487141 0.000011 12 H -0.000108 -0.001838 -0.001371 -0.000115 0.000011 0.488036 Mulliken atomic charges: 1 1 C -0.194622 2 C -0.185733 3 C -0.205122 4 C -0.194887 5 C -0.184220 6 C -0.205685 7 H 0.201532 8 H 0.191324 9 H 0.201795 10 H 0.190217 11 H 0.193029 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.192372 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001593 2 C 0.015799 3 C -0.013798 4 C -0.002516 5 C 0.017575 6 C -0.015468 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 949.7416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0317 Y= 0.0299 Z= 0.0870 Tot= 0.0973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3966 YY= -32.4756 ZZ= -38.0392 XY= 0.3398 XZ= 2.1624 YZ= -1.6811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9072 YY= 1.8282 ZZ= -3.7354 XY= 0.3398 XZ= 2.1624 YZ= -1.6811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.9978 YYY= 172.1843 ZZZ= 5.1973 XYY= -14.0393 XXY= 55.9015 XXZ= 3.5801 XZZ= -16.9812 YZZ= 67.8850 YYZ= 8.6892 XYZ= -2.7908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.6575 YYYY= -877.0864 ZZZZ= -83.2216 XXXY= 65.6081 XXXZ= -21.6644 YYYX= 65.1783 YYYZ= -10.1157 ZZZX= -33.8032 ZZZY= 19.6098 XXYY= -185.8148 XXZZ= -65.1093 YYZZ= -182.5572 XXYZ= 2.1642 YYXZ= -3.0012 ZZXY= 25.7372 N-N= 2.031837866665D+02 E-N=-9.435605772731D+02 KE= 2.304953605146D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.998033 2 O 0.000000 16.011369 3 O 0.000000 15.998730 4 O 0.000000 16.011312 5 O 0.000000 15.997110 6 O 0.000000 15.996153 7 O 0.000000 1.446090 8 O 0.000000 1.532505 9 O 0.000000 1.579438 10 O 0.000000 1.420736 11 O 0.000000 1.421791 12 O 0.000000 0.924298 13 O 0.000000 1.253877 14 O 0.000000 1.386829 15 O 0.000000 1.209504 16 O 0.000000 1.194208 17 O 0.000000 1.375522 18 O 0.000000 1.358160 19 O 0.000000 0.897418 20 O 0.000000 1.073410 21 O 0.000000 1.074941 22 V 0.000000 1.639706 23 V 0.000000 1.657421 24 V 0.000000 2.131981 25 V 0.000000 0.837961 26 V 0.000000 0.820273 27 V 0.000000 0.994898 28 V 0.000000 1.024010 29 V 0.000000 0.928240 30 V 0.000000 0.815257 31 V 0.000000 1.284808 32 V 0.000000 1.333292 33 V 0.000000 1.323439 34 V 0.000000 1.299867 35 V 0.000000 1.609546 36 V 0.000000 1.481439 37 V 0.000000 1.923608 38 V 0.000000 2.716892 39 V 0.000000 1.560744 40 V 0.000000 1.976887 41 V 0.000000 2.011744 42 V 0.000000 2.470435 43 V 0.000000 1.627748 44 V 0.000000 2.036925 45 V 0.000000 2.367324 46 V 0.000000 1.923548 47 V 0.000000 1.931265 48 V 0.000000 1.984969 49 V 0.000000 1.769539 50 V 0.000000 2.677870 51 V 0.000000 2.857600 52 V 0.000000 2.308101 53 V 0.000000 2.709322 54 V 0.000000 2.666815 55 V 0.000000 2.786344 56 V 0.000000 2.574616 57 V 0.000000 2.648172 58 V 0.000000 2.128258 59 V 0.000000 2.634972 60 V 0.000000 2.738060 61 V 0.000000 3.254414 62 V 0.000000 2.341464 63 V 0.000000 2.142228 64 V 0.000000 2.719521 65 V 0.000000 3.158849 66 V 0.000000 2.955365 67 V 0.000000 10.326743 68 V 0.000000 4.189451 69 V 0.000000 3.462600 70 V 0.000000 5.143561 71 V 0.000000 3.524089 72 V 0.000000 2.725558 73 V 0.000000 3.628322 74 V 0.000000 4.609309 75 V 0.000000 10.149797 76 V 0.000000 3.615752 77 V 0.000000 4.425387 78 V 0.000000 3.417997 79 V 0.000000 2.453893 80 V 0.000000 10.173210 81 V 0.000000 3.599177 82 V 0.000000 3.516730 83 V 0.000000 4.002373 84 V 0.000000 2.706141 85 V 0.000000 4.979479 86 V 0.000000 4.419741 87 V 0.000000 3.387684 88 V 0.000000 2.415922 89 V 0.000000 4.510114 90 V 0.000000 4.253871 91 V 0.000000 3.558216 92 V 0.000000 10.217418 93 V 0.000000 10.192715 94 V 0.000000 2.877035 95 V 0.000000 2.761081 96 V 0.000000 10.120690 97 V 0.000000 3.653563 98 V 0.000000 3.446431 99 V 0.000000 3.988764 100 V 0.000000 2.494985 101 V 0.000000 3.234236 102 V 0.000000 2.559862 Total kinetic energy from orbitals= 2.303228638482D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 17:56:56 2010, MaxMem= 117964800 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 May 4 17:56:56 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435156 TIMES. Leave Link 702 at Tue May 4 17:57:00 2010, MaxMem= 117964800 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= 877541 KCalc= 0 KAssym= 607843 1 0 176744 413034 46310 765 2 0 72272 267572 46830 1020 3 0 3056 18676 4885 135 4 0 99144 175814 30134 780 5 0 24120 59404 13246 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue May 4 17:57:11 2010, MaxMem= 117964800 cpu: 11.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.24651580D-02 1.17508704D-02 3.42308528D-02 Cartesian Forces: Max 0.054892381 RMS 0.009535153 Leave Link 716 at Tue May 4 17:57:12 2010, MaxMem= 117964800 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: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue May 4 17:57:12 2010, MaxMem= 117964800 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= 85.924071039 ECS= 2.311428381 EG= 0.203558956 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.439058377 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 119.7234802117 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 May 4 17:57:12 2010, MaxMem= 117964800 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 May 4 17:57:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:57:12 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Leave Link 401 at Tue May 4 17:57:12 2010, MaxMem= 117964800 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=882390. IEnd= 80165 IEndB= 80165 NGot= 117964800 MDV= 117899967 LenX= 117899967 LenY= 117898626 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= 0.236013036193299 DIIS: error= 3.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.236013036193299 IErMin= 1 ErrMin= 3.77D-02 ErrMax= 3.77D-02 EMaxC= 1.00D-01 BMatC= 7.45D-02 BMatP= 7.45D-02 IDIUse=3 WtCom= 6.23D-01 WtEn= 3.77D-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=8.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.652781178467734E-01 Delta-E= -0.170734918347 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.652781178467734E-01 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 7.45D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.349D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D+00 0.131D+01 RMSDP=4.46D-03 MaxDP=3.22D-02 DE=-1.71D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.508933363946511E-01 Delta-E= -0.014384781452 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.508933363946511E-01 IErMin= 3 ErrMin= 7.63D-04 ErrMax= 7.63D-04 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 5.33D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: 0.115D+00-0.505D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D+00-0.501D+00 0.139D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.84D-04 MaxDP=2.56D-03 DE=-1.44D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.507239434009108E-01 Delta-E= -0.000169392994 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.507239434009108E-01 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 4.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.183D+00-0.572D+00 0.143D+01 Coeff: -0.406D-01 0.183D+00-0.572D+00 0.143D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=3.92D-04 DE=-1.69D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.507198968669229E-01 Delta-E= -0.000004046534 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.507198968669229E-01 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-02-0.314D-01 0.100D+00-0.347D+00 0.127D+01 Coeff: 0.696D-02-0.314D-01 0.100D+00-0.347D+00 0.127D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=9.48D-05 DE=-4.05D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.507197294511741E-01 Delta-E= -0.000000167416 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.507197294511741E-01 IErMin= 6 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.782D-02-0.244D-01 0.948D-01-0.579D+00 0.150D+01 Coeff: -0.173D-02 0.782D-02-0.244D-01 0.948D-01-0.579D+00 0.150D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=3.72D-05 DE=-1.67D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.507197142755871E-01 Delta-E= -0.000000015176 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.507197142755871E-01 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.774D-03 0.234D-02-0.138D-01 0.168D+00-0.607D+00 Coeff-Com: 0.145D+01 Coeff: 0.167D-03-0.774D-03 0.234D-02-0.138D-01 0.168D+00-0.607D+00 Coeff: 0.145D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=8.85D-06 DE=-1.52D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.507197135392232E-01 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.507197135392232E-01 IErMin= 8 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 9.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.179D-03 0.618D-03-0.181D-03-0.435D-01 0.201D+00 Coeff-Com: -0.703D+00 0.155D+01 Coeff: 0.416D-04-0.179D-03 0.618D-03-0.181D-03-0.435D-01 0.201D+00 Coeff: -0.703D+00 0.155D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=3.69D-06 DE=-7.36D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.507197134662931E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.507197134662931E-01 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.105D-03-0.362D-03 0.508D-03 0.171D-01-0.855D-01 Coeff-Com: 0.334D+00-0.934D+00 0.167D+01 Coeff: -0.241D-04 0.105D-03-0.362D-03 0.508D-03 0.171D-01-0.855D-01 Coeff: 0.334D+00-0.934D+00 0.167D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.44D-06 DE=-7.29D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.507197134542139E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.507197134542139E-01 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-05-0.194D-04 0.680D-04-0.190D-03-0.151D-02 0.111D-01 Coeff-Com: -0.620D-01 0.259D+00-0.102D+01 0.181D+01 Coeff: 0.433D-05-0.194D-04 0.680D-04-0.190D-03-0.151D-02 0.111D-01 Coeff: -0.620D-01 0.259D+00-0.102D+01 0.181D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=9.83D-07 DE=-1.21D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.507197134516417E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.507197134516417E-01 IErMin=11 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-07 0.572D-07 0.184D-06 0.491D-04-0.113D-02 0.383D-02 Coeff-Com: -0.552D-02-0.235D-01 0.280D+00-0.775D+00 0.152D+01 Coeff: 0.517D-07 0.572D-07 0.184D-06 0.491D-04-0.113D-02 0.383D-02 Coeff: -0.552D-02-0.235D-01 0.280D+00-0.775D+00 0.152D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.45D-07 DE=-2.57D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.507197134513291E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.85D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.507197134513291E-01 IErMin=12 ErrMin= 5.85D-09 ErrMax= 5.85D-09 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 1.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-06 0.445D-06-0.250D-05-0.221D-04 0.873D-03-0.351D-02 Coeff-Com: 0.958D-02-0.108D-01-0.730D-01 0.299D+00-0.990D+00 0.177D+01 Coeff: -0.137D-06 0.445D-06-0.250D-05-0.221D-04 0.873D-03-0.351D-02 Coeff: 0.958D-02-0.108D-01-0.730D-01 0.299D+00-0.990D+00 0.177D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=9.01D-08 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.507197134514428E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.60D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.507197134513291E-01 IErMin=13 ErrMin= 1.60D-09 ErrMax= 1.60D-09 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 2.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-06 0.547D-06-0.121D-05 0.160D-04-0.388D-03 0.150D-02 Coeff-Com: -0.386D-02 0.352D-02 0.350D-01-0.135D+00 0.461D+00-0.106D+01 Coeff-Com: 0.170D+01 Coeff: -0.106D-06 0.547D-06-0.121D-05 0.160D-04-0.388D-03 0.150D-02 Coeff: -0.386D-02 0.352D-02 0.350D-01-0.135D+00 0.461D+00-0.106D+01 Coeff: 0.170D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=2.67D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.11D-09 MaxDP=2.67D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.507197134514E-01 A.U. after 14 cycles Convg = 0.4112D-08 -V/T = 1.0010 KE=-4.957706499504D+01 PE=-1.690033645971D+02 EE= 9.890766909392D+01 Leave Link 502 at Tue May 4 17:57:12 2010, MaxMem= 117964800 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 -- -1.43844 -1.16896 -1.13829 -0.85207 -0.84643 Alpha occ. eigenvalues -- -0.65698 -0.60248 -0.56443 -0.53057 -0.51164 Alpha occ. eigenvalues -- -0.49594 -0.44257 -0.42990 -0.35893 -0.34491 Alpha virt. eigenvalues -- 0.01499 0.02175 0.10264 0.14919 0.14932 Alpha virt. eigenvalues -- 0.15694 0.15839 0.16679 0.17096 0.18767 Alpha virt. eigenvalues -- 0.19351 0.20379 0.20767 0.20908 0.22567 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43844 -1.16896 -1.13829 -0.85207 -0.84643 1 1 C 1S 0.37521 0.30870 0.39791 -0.04227 0.39054 2 1PX 0.06630 0.15030 -0.09585 0.28066 -0.03331 3 1PY 0.09660 -0.05578 0.06297 -0.13626 -0.10338 4 1PZ -0.01928 0.05155 -0.05473 0.11333 0.03517 5 2 C 1S 0.37802 0.50124 -0.05808 0.35785 -0.15222 6 1PX -0.06147 -0.04060 -0.17322 -0.05692 -0.28996 7 1PY 0.09771 0.01304 -0.11191 -0.16545 -0.11954 8 1PZ -0.03232 -0.00481 -0.02075 0.02367 -0.03130 9 3 C 1S 0.37560 0.19878 -0.46351 -0.31728 -0.23578 10 1PX -0.11227 -0.00670 0.01191 -0.08237 -0.08701 11 1PY -0.01082 -0.18832 -0.07902 -0.20026 0.25813 12 1PZ -0.02638 0.03824 0.01390 0.00750 -0.05881 13 4 C 1S 0.37926 -0.30555 -0.39721 -0.04345 0.38941 14 1PX -0.05797 0.14528 -0.10075 -0.27416 0.02048 15 1PY -0.10347 -0.05347 0.06548 0.13218 0.11379 16 1PZ -0.01070 0.07077 -0.04061 -0.13248 0.00174 17 5 C 1S 0.38212 -0.49857 0.05853 0.35514 -0.15308 18 1PX 0.05544 -0.03388 -0.16963 0.05642 0.27262 19 1PY -0.09268 0.00662 -0.11543 0.16526 0.13411 20 1PZ 0.05402 -0.02569 -0.03380 -0.02168 0.08826 21 6 C 1S 0.37681 -0.19400 0.46477 -0.31629 -0.23551 22 1PX 0.10861 -0.00974 0.00633 0.09159 0.06841 23 1PY 0.01500 -0.18646 -0.07559 0.19266 -0.24598 24 1PZ 0.03717 0.04957 0.02877 -0.03355 0.11565 25 7 H 1S 0.10006 0.18467 -0.02328 0.21478 -0.09555 26 8 H 1S 0.10101 0.07401 -0.18156 -0.18714 -0.14430 27 9 H 1S 0.10125 -0.18387 0.02340 0.21324 -0.09589 28 10 H 1S 0.10151 -0.07250 0.18238 -0.18688 -0.14415 29 11 H 1S 0.09554 0.10084 0.15400 -0.04460 0.21891 30 12 H 1S 0.09721 -0.10124 -0.15365 -0.04261 0.21968 6 7 8 9 10 O O O O O Eigenvalues -- -0.65698 -0.60248 -0.56443 -0.53057 -0.51164 1 1 C 1S 0.05097 0.23715 0.03775 0.00490 0.04627 2 1PX -0.18031 -0.14417 0.34099 0.19413 0.13195 3 1PY -0.27155 -0.10963 -0.17378 0.20156 0.33412 4 1PZ 0.05093 0.05232 0.14320 -0.04260 -0.11201 5 2 C 1S 0.04313 -0.22291 -0.02518 0.05530 -0.01145 6 1PX 0.15437 -0.08604 -0.38500 -0.18406 -0.06402 7 1PY -0.27514 0.21948 -0.15854 0.37778 -0.08779 8 1PZ 0.10365 -0.04313 -0.02666 -0.11210 -0.00745 9 3 C 1S 0.03256 0.23051 0.02681 0.00384 -0.06522 10 1PX 0.31529 0.18879 -0.00326 -0.20750 0.39591 11 1PY 0.03800 -0.04286 0.38789 -0.15549 -0.03452 12 1PZ 0.08758 0.03350 -0.04235 0.00349 0.13556 13 4 C 1S 0.04903 -0.23632 -0.03541 -0.00591 -0.04741 14 1PX 0.15264 -0.10012 0.33719 0.15739 0.07319 15 1PY 0.29191 -0.14506 -0.16837 0.22700 0.37636 16 1PZ 0.02461 -0.08671 0.15904 0.07014 0.04869 17 5 C 1S 0.04433 0.22425 0.02539 -0.05506 0.01000 18 1PX -0.14516 -0.05627 -0.35154 -0.16724 -0.08301 19 1PY 0.27295 0.20041 -0.17990 0.35983 -0.08374 20 1PZ -0.12945 -0.12122 -0.12997 -0.17369 0.04033 21 6 C 1S 0.03004 -0.23136 -0.02729 -0.00348 0.06679 22 1PX -0.31283 0.17380 0.02664 -0.19152 0.38475 23 1PY -0.04158 -0.03235 0.36148 -0.16218 -0.01751 24 1PZ -0.09399 0.08811 -0.13713 -0.03824 0.16011 25 7 H 1S 0.23689 -0.28271 -0.06576 -0.30419 0.02411 26 8 H 1S 0.23188 0.25283 0.02698 -0.16282 0.29464 27 9 H 1S 0.23929 0.28312 0.06840 0.30299 -0.03172 28 10 H 1S 0.23072 -0.25422 -0.02608 0.15992 -0.29378 29 11 H 1S 0.23639 0.24835 -0.01635 -0.20850 -0.26442 30 12 H 1S 0.23544 -0.25251 0.01537 0.21003 0.27092 11 12 13 14 15 O O O O O Eigenvalues -- -0.49594 -0.44257 -0.42990 -0.35893 -0.34491 1 1 C 1S 0.00110 -0.00060 -0.01923 -0.00838 0.00414 2 1PX -0.13383 -0.31650 0.06822 -0.06514 0.06770 3 1PY 0.02656 0.09612 0.33313 0.14928 -0.18253 4 1PZ 0.38738 -0.12080 0.02163 0.31818 -0.40741 5 2 C 1S -0.00435 0.01425 0.00061 0.00672 -0.02333 6 1PX -0.02829 0.32701 -0.11522 -0.09497 -0.00608 7 1PY 0.17966 -0.06782 -0.26685 0.11176 0.00771 8 1PZ 0.36177 0.04670 0.18395 0.54587 0.07975 9 3 C 1S 0.00161 -0.01190 0.01129 -0.02951 0.01420 10 1PX -0.14464 -0.30565 0.02473 -0.03790 -0.12785 11 1PY -0.04834 0.07123 0.34880 0.01658 0.07587 12 1PZ 0.36322 -0.09498 0.09758 0.21904 0.51652 13 4 C 1S -0.00452 -0.00035 -0.01869 0.01059 -0.00672 14 1PX -0.12889 0.31082 -0.10270 0.14612 -0.20794 15 1PY 0.10717 -0.08817 -0.30323 0.00906 0.00140 16 1PZ 0.36279 0.13560 0.08833 -0.32746 0.40343 17 5 C 1S 0.00312 0.01552 0.00136 -0.00510 0.02350 18 1PX -0.19704 -0.28064 0.03915 0.24111 0.04817 19 1PY 0.00066 0.03078 0.32881 -0.16016 -0.01908 20 1PZ 0.35361 -0.18330 0.06703 -0.48683 -0.05856 21 6 C 1S -0.01177 -0.01006 0.01262 0.02857 -0.01558 22 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0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 1PZ 0.98566 17 5 C 1S 0.00000 1.20886 18 1PX 0.00000 0.00000 0.94550 19 1PY 0.00000 0.00000 0.00000 0.97171 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99336 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 6 C 1S 1.22448 22 1PX 0.00000 0.99198 23 1PY 0.00000 0.00000 0.92973 24 1PZ 0.00000 0.00000 0.00000 0.99422 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86556 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 8 H 1S 0.87322 27 9 H 1S 0.00000 0.86518 28 10 H 1S 0.00000 0.00000 0.87424 29 11 H 1S 0.00000 0.00000 0.00000 0.86773 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86857 Gross orbital populations: 1 1 1 C 1S 1.22323 2 1PX 0.94457 3 1PY 0.98080 4 1PZ 0.98531 5 2 C 1S 1.20985 6 1PX 0.94049 7 1PY 0.96796 8 1PZ 1.00041 9 3 C 1S 1.22445 10 1PX 0.98949 11 1PY 0.92553 12 1PZ 1.00017 13 4 C 1S 1.22164 14 1PX 0.95141 15 1PY 0.97468 16 1PZ 0.98566 17 5 C 1S 1.20886 18 1PX 0.94550 19 1PY 0.97171 20 1PZ 0.99336 21 6 C 1S 1.22448 22 1PX 0.99198 23 1PY 0.92973 24 1PZ 0.99422 25 7 H 1S 0.86556 26 8 H 1S 0.87322 27 9 H 1S 0.86518 28 10 H 1S 0.87424 29 11 H 1S 0.86773 30 12 H 1S 0.86857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118713 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140418 7 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 0.865562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874243 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868569 Mulliken atomic charges: 1 1 C -0.133905 2 C -0.118713 3 C -0.139650 4 C -0.133388 5 C -0.119428 6 C -0.140418 7 H 0.134438 8 H 0.126783 9 H 0.134825 10 H 0.125757 11 H 0.132269 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.131431 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001636 2 C 0.015725 3 C -0.012867 4 C -0.001957 5 C 0.015396 6 C -0.014661 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 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= -0.0435 Y= 0.0265 Z= 0.1152 Tot= 0.1259 N-N= 1.197234802117D+02 E-N=-1.690033645811D+02 KE=-4.957706499504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.438443 -2.509011 2 O -1.168955 -2.203259 3 O -1.138295 -2.162465 4 O -0.852069 -1.815237 5 O -0.846432 -1.820408 6 O -0.656981 -1.423041 7 O -0.602479 -1.325374 8 O -0.564429 -1.650346 9 O -0.530571 -1.307492 10 O -0.511638 -1.300984 11 O -0.495945 -1.624507 12 O -0.442570 -1.247508 13 O -0.429904 -1.279265 14 O -0.358928 -1.564205 15 O -0.344908 -1.555429 16 V 0.014987 -1.443028 17 V 0.021749 -1.437305 18 V 0.102637 -1.368238 19 V 0.149190 -0.959009 20 V 0.149317 -0.985118 21 V 0.156944 -0.950110 22 V 0.158389 -0.766236 23 V 0.166786 -1.282509 24 V 0.170965 -1.068758 25 V 0.187669 -0.927228 26 V 0.193513 -1.100801 27 V 0.203788 -1.178909 28 V 0.207668 -1.145857 29 V 0.209084 -1.304047 30 V 0.225669 -1.192924 Total kinetic energy from orbitals=-4.957706499503D+01 Leave Link 601 at Tue May 4 17:57:12 2010, MaxMem= 117964800 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 May 4 17:57:13 2010, MaxMem= 117964800 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 May 4 17:57:13 2010, MaxMem= 117964800 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 May 4 17:57:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.71008137D-02 1.04131855D-02 4.53095931D-02 Cartesian Forces: Max 0.049054106 RMS 0.010773504 Leave Link 716 at Tue May 4 17:57:13 2010, MaxMem= 117964800 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: 0.050719713451 ONIOM: gridpoint 2 method: high system: model energy: -230.758067426516 ONIOM: gridpoint 3 method: low system: real energy: 0.856851773682 ONIOM: extrapolated energy = -229.951935366285 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.01238827D-01 1.90518689D-01 1.45180739D-01 ONIOM: Dipole moment (Debye): X= -1.2740 Y= 0.4843 Z= 0.3690 Tot= 1.4120 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue May 4 17:57:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-5.01238827D-01 1.90518689D-01 1.45180739D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.205305205 -0.370301298 -0.107403276 2 6 0.029508764 -0.000886110 -0.008991949 3 6 0.010595137 -0.021656363 -0.020917563 4 6 0.127416380 0.001543209 -0.080873497 5 6 0.088987242 -0.004657514 -0.182837640 6 6 -0.054103864 0.109248930 -0.372930252 7 1 0.001459744 -0.001537029 0.005952065 8 1 0.004158315 0.000298693 0.001562774 9 1 -0.003584715 0.007495408 -0.037419302 10 1 -0.017344280 -0.005636777 -0.056514351 11 6 0.040692311 0.013670292 0.028389638 12 1 0.016839161 -0.026628851 -0.006540036 13 1 -0.035459985 -0.004249070 -0.019083907 14 6 0.019247020 0.030443472 -0.033479920 15 1 -0.032961855 -0.002951313 0.007230567 16 1 0.018875600 -0.026337067 0.015182999 17 6 -0.016535144 -0.034680796 -0.023469907 18 1 0.037291079 -0.001880780 0.019287785 19 1 -0.022205631 0.014046936 0.019904402 20 6 -0.165569558 0.207458407 0.244281712 21 1 -0.019754266 -0.007366197 0.279824144 22 1 -0.060224816 0.010706776 0.019763157 23 6 -0.044067304 -0.030488096 -0.001132503 24 1 -0.007743657 0.019666035 -0.024879099 25 1 0.037785152 -0.001611651 0.006186720 26 6 0.008461764 -0.035660922 -0.012910490 27 1 0.021321430 0.007654029 0.024428036 28 1 -0.021920608 0.029377535 -0.007836884 29 6 -0.060065180 0.047538583 0.014055033 30 1 0.015618750 -0.027880617 0.025373134 31 1 -0.008554439 0.002969845 0.032354473 32 6 -0.035029150 -0.021332527 0.190707735 33 1 -0.025044746 0.019023397 0.017102120 34 1 -0.053393857 0.104601432 0.045634084 ------------------------------------------------------------------- Cartesian Forces: Max 0.372930252 RMS 0.083869390 Leave Link 716 at Tue May 4 17:57:13 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.287727976 RMS 0.047761533 Search for a local minimum. Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47762D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00369 0.00496 0.00704 0.01015 0.01498 Eigenvalues --- 0.01608 0.01809 0.01893 0.01914 0.02146 Eigenvalues --- 0.02278 0.02428 0.02603 0.02754 0.02822 Eigenvalues --- 0.03360 0.03639 0.03754 0.03985 0.04123 Eigenvalues --- 0.04326 0.04619 0.04915 0.04986 0.05127 Eigenvalues --- 0.05352 0.05391 0.05565 0.05825 0.06055 Eigenvalues --- 0.06178 0.06464 0.06652 0.06672 0.07045 Eigenvalues --- 0.07133 0.07343 0.07440 0.07744 0.07841 Eigenvalues --- 0.08698 0.09303 0.09538 0.10139 0.10715 Eigenvalues --- 0.11058 0.11374 0.11953 0.12540 0.13225 Eigenvalues --- 0.14843 0.15991 0.15997 0.16787 0.18542 Eigenvalues --- 0.19233 0.20014 0.20856 0.21691 0.22377 Eigenvalues --- 0.22807 0.24349 0.25000 0.26589 0.26846 Eigenvalues --- 0.27708 0.28334 0.29322 0.29987 0.30814 Eigenvalues --- 0.31501 0.35620 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 --- 0.37471 0.40188 0.43350 0.44911 0.48394 Eigenvalues --- 0.493931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.99037714D-01 EMin= 3.68752970D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03459951 RMS(Int)= 0.00040826 Iteration 2 RMS(Cart)= 0.00041551 RMS(Int)= 0.00019495 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60028 0.03509 0.00000 0.01213 0.01222 2.61249 R2 2.69580 0.22365 0.00000 0.06852 0.06716 2.76297 R3 2.89360 0.01005 0.00000 0.00214 0.00199 2.89560 R4 1.86193 0.20964 0.00000 0.08223 0.08322 1.94516 R5 2.64821 0.03074 0.00000 0.00855 0.00853 2.65674 R6 2.02201 0.00355 0.00000 0.00134 0.00134 2.02335 R7 2.69399 0.04457 0.00000 0.01355 0.01345 2.70744 R8 2.02201 0.00442 0.00000 0.00167 0.00167 2.02368 R9 2.59333 0.05345 0.00000 0.01787 0.01789 2.61121 R10 2.88555 -0.00706 0.00000 -0.00325 -0.00334 2.88220 R11 2.64449 0.05375 0.00000 0.02347 0.02366 2.66815 R12 2.02201 0.02424 0.00000 0.00917 0.00917 2.03117 R13 2.28277 0.27475 0.00000 0.11922 0.11926 2.40203 R14 2.02201 0.03571 0.00000 0.01350 0.01350 2.03551 R15 1.70299 0.25992 0.00000 0.08962 0.09060 1.79359 R16 2.02201 0.03147 0.00000 0.01190 0.01190 2.03390 R17 2.02201 0.03855 0.00000 0.01457 0.01457 2.03658 R18 2.94107 0.06867 0.00000 0.02303 0.02312 2.96419 R19 2.02201 0.03299 0.00000 0.01247 0.01247 2.03448 R20 2.02201 0.03445 0.00000 0.01302 0.01302 2.03503 R21 2.90900 0.05769 0.00000 0.02012 0.02029 2.92928 R22 2.02201 0.04083 0.00000 0.01544 0.01544 2.03744 R23 2.02201 0.03217 0.00000 0.01216 0.01216 2.03417 R24 2.83530 0.02101 0.00000 0.00831 0.00825 2.84355 R25 2.02201 0.28773 0.00000 0.12092 0.12079 2.14280 R26 2.02201 0.05116 0.00000 0.01934 0.01934 2.04135 R27 2.91701 0.02520 0.00000 0.00854 0.00835 2.92536 R28 2.02201 0.03164 0.00000 0.01196 0.01196 2.03397 R29 2.02201 0.03744 0.00000 0.01415 0.01415 2.03616 R30 2.90332 0.10148 0.00000 0.03904 0.03922 2.94254 R31 2.02201 0.03234 0.00000 0.01222 0.01222 2.03423 R32 2.02201 0.03603 0.00000 0.01362 0.01362 2.03563 R33 2.89589 0.02711 0.00000 0.01062 0.01085 2.90674 R34 2.02201 0.02492 0.00000 0.00942 0.00942 2.03143 R35 2.02201 0.03325 0.00000 0.01257 0.01257 2.03458 R36 3.01349 0.00051 0.00000 -0.00031 -0.00043 3.01306 R37 2.02201 0.03570 0.00000 0.01350 0.01350 2.03550 R38 2.02201 0.20169 0.00000 0.07385 0.07365 2.09565 A1 2.09553 -0.03132 0.00000 -0.01086 -0.01066 2.08487 A2 2.20854 0.05032 0.00000 0.01559 0.01552 2.22406 A3 2.09192 -0.02847 0.00000 -0.00945 -0.00906 2.08286 A4 1.97876 -0.01896 0.00000 -0.00472 -0.00485 1.97391 A5 1.75314 -0.04940 0.00000 -0.01853 -0.01869 1.73445 A6 2.03850 0.00722 0.00000 0.00380 0.00376 2.04227 A7 2.12253 -0.00314 0.00000 -0.00163 -0.00162 2.12092 A8 2.12183 -0.00440 0.00000 -0.00230 -0.00229 2.11954 A9 2.12045 0.02624 0.00000 0.00862 0.00841 2.12886 A10 2.08091 -0.01378 0.00000 -0.00456 -0.00446 2.07645 A11 2.08161 -0.01268 0.00000 -0.00415 -0.00405 2.07755 A12 2.10030 0.00834 0.00000 0.00192 0.00184 2.10214 A13 1.98926 0.03081 0.00000 0.01379 0.01387 2.00313 A14 2.19220 -0.03992 0.00000 -0.01614 -0.01618 2.17602 A15 2.03485 -0.00473 0.00000 -0.00210 -0.00219 2.03266 A16 2.12440 0.01541 0.00000 0.00634 0.00641 2.13081 A17 1.57557 0.00628 0.00000 0.00568 0.00545 1.58102 A18 2.12347 -0.01057 0.00000 -0.00414 -0.00413 2.11934 A19 1.85692 -0.03341 0.00000 -0.01693 -0.01657 1.84034 A20 1.26711 0.03213 0.00000 0.01475 0.01463 1.28174 A21 2.12622 -0.01582 0.00000 -0.00549 -0.00533 2.12089 A22 2.07866 0.01313 0.00000 0.00585 0.00576 2.08443 A23 2.07819 0.00273 0.00000 -0.00027 -0.00036 2.07782 A24 1.96076 -0.03650 0.00000 -0.01552 -0.01528 1.94547 A25 1.92819 0.00412 0.00000 0.00125 0.00120 1.92939 A26 2.01808 -0.02529 0.00000 -0.01046 -0.01033 2.00775 A27 1.82095 0.01615 0.00000 0.00656 0.00650 1.82745 A28 1.87381 0.01902 0.00000 0.00901 0.00893 1.88274 A29 1.90831 0.00103 0.00000 0.00019 0.00019 1.90850 A30 1.91718 0.01552 0.00000 0.00639 0.00640 1.92358 A31 1.92254 -0.02812 0.00000 -0.01244 -0.01239 1.91015 A32 1.86140 0.00024 0.00000 -0.00003 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-1.34954 D122 -1.38985 -0.03124 0.00000 -0.01795 -0.01802 -1.40787 D123 0.74392 -0.01072 0.00000 -0.00677 -0.00674 0.73718 D124 2.82379 -0.00925 0.00000 -0.00496 -0.00488 2.81892 D125 -0.71047 -0.01347 0.00000 -0.00679 -0.00664 -0.71711 D126 1.46008 -0.02139 0.00000 -0.01064 -0.01041 1.44966 D127 -2.79142 -0.03986 0.00000 -0.01869 -0.01858 -2.81000 Item Value Threshold Converged? Maximum Force 0.287728 0.000450 NO RMS Force 0.047762 0.000300 NO Maximum Displacement 0.130248 0.001800 NO RMS Displacement 0.034642 0.001200 NO Predicted change in Energy=-2.064376D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue May 4 17:57:13 2010, MaxMem= 117964800 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 -0.229770 -3.000620 0.105603 2 6 0 1.128805 -2.965949 0.359170 3 6 0 1.761755 -1.713228 0.278054 4 6 0 1.050490 -0.526502 -0.094037 5 6 0 -0.207290 -0.612431 -0.659690 6 6 0 -0.872001 -1.851370 -0.530397 7 1 0 1.669477 -3.848065 0.634785 8 1 0 2.800967 -1.640113 0.526011 9 1 0 -0.671502 0.224259 -1.149342 10 1 0 -1.878775 -1.946012 -0.901461 11 6 0 -1.212917 -4.124533 0.449313 12 1 0 -0.848396 -5.120465 0.265855 13 1 0 -2.071154 -3.937735 -0.175184 14 6 0 -1.618881 -3.964968 1.956025 15 1 0 -2.654244 -4.251072 2.028391 16 1 0 -1.031109 -4.572978 2.622766 17 6 0 -1.319105 -2.500988 2.368022 18 1 0 -0.279176 -2.454101 2.648729 19 1 0 -1.924115 -2.169431 3.194308 20 6 0 -1.445133 -1.656011 1.129319 21 1 0 -0.810260 -2.187961 0.354891 22 1 0 -2.469571 -1.599962 0.791248 23 6 0 1.753328 0.778716 0.264637 24 1 0 1.677556 1.584840 -0.444522 25 1 0 2.792064 0.517597 0.382238 26 6 0 1.107537 1.178101 1.624076 27 1 0 1.861296 1.630494 2.245342 28 1 0 0.280921 1.862224 1.528897 29 6 0 0.499539 -0.144966 2.119886 30 1 0 1.203654 -0.930136 1.911744 31 1 0 0.259875 -0.173984 3.169123 32 6 0 -0.861285 -0.231734 1.293523 33 1 0 -1.553706 0.412685 1.808804 34 1 0 -0.684925 0.125403 0.258549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382470 0.000000 3 C 2.377665 1.405886 0.000000 4 C 2.792881 2.482425 1.432713 0.000000 5 C 2.507913 2.891760 2.443001 1.381795 0.000000 6 C 1.462099 2.456998 2.758504 2.375218 1.411923 7 H 2.146005 1.070709 2.166403 3.456459 3.958188 8 H 3.348596 2.140515 1.070884 2.165354 3.392879 9 H 3.488533 3.961583 3.422287 2.154661 1.074850 10 H 2.201271 3.416869 3.833914 3.353735 2.151918 11 C 1.532283 2.614211 3.833065 4.285331 3.817857 12 H 2.214073 2.925743 4.292121 4.983953 4.646507 13 H 2.085119 3.386686 4.454778 4.624691 3.842705 14 C 2.506723 3.331331 4.394841 4.811585 4.480408 15 H 3.337486 4.330046 5.385664 5.665878 5.143255 16 H 3.074177 3.517334 4.634214 5.299816 5.209523 17 C 2.560239 3.200615 3.805290 3.946558 3.737623 18 H 2.601656 2.736143 3.214715 3.606442 3.787156 19 H 3.619638 4.241788 4.722107 4.728711 4.497226 20 C 2.081604 2.989017 3.318441 3.000088 2.412855 21 H 1.029334 2.089319 2.616589 2.534635 1.968564 22 H 2.729223 3.873102 4.263838 3.785086 2.863277 23 C 4.270990 3.797563 2.491994 1.525195 2.575596 24 H 4.996697 4.653679 3.377344 2.230205 2.902919 25 H 4.646059 3.860318 2.459466 2.085679 3.370267 26 C 4.642830 4.332851 3.255697 2.420917 3.185963 27 H 5.513463 5.022100 3.880801 3.283708 4.212953 28 H 5.092527 5.039685 4.067104 2.988672 3.339488 29 C 3.569873 3.384382 2.728549 2.313130 2.905886 30 H 3.098993 2.561371 1.895693 2.051716 2.950249 31 H 4.196997 4.055360 3.603220 3.376026 3.882047 32 C 3.078425 3.508477 3.179047 2.380567 2.094679 33 H 4.037865 4.551096 4.225516 3.359273 2.992852 34 H 3.162686 3.585554 3.060586 1.887051 1.271101 6 7 8 9 10 6 C 0.000000 7 H 3.435630 0.000000 8 H 3.827705 2.483376 0.000000 9 H 2.175208 5.024651 4.282608 0.000000 10 H 1.077144 4.309054 4.902166 2.495803 0.000000 11 C 2.498664 2.901556 4.721174 4.664849 2.648378 12 H 3.364752 2.845136 5.049593 5.531741 3.535740 13 H 2.432502 3.828369 5.432155 4.497801 2.128720 14 C 3.347749 3.545793 5.194705 5.300043 3.508412 15 H 3.934762 4.560605 6.231659 5.835910 3.807714 16 H 4.168321 3.430851 5.261453 6.113232 4.476568 17 C 3.003787 3.708147 4.594465 4.496467 3.363145 18 H 3.289615 3.129913 3.828288 4.663998 3.926922 19 H 3.883495 4.720474 5.452192 5.115280 4.102108 20 C 1.766721 3.840632 4.288776 3.053886 2.096715 21 H 0.949126 2.997229 3.656553 2.846187 1.666938 22 H 2.088583 4.712766 5.277361 3.213523 1.825939 23 C 3.800235 4.642321 2.648886 2.861216 4.687867 24 H 4.279621 5.539082 3.550255 2.804643 5.032216 25 H 4.457609 4.514752 2.162513 3.798430 5.434518 26 C 4.211653 5.153332 3.466379 3.430254 5.005645 27 H 5.224847 5.713607 3.812605 4.462785 6.056559 28 H 4.400080 5.944319 4.429760 3.280701 5.007353 29 C 3.437577 4.157791 3.173716 3.492208 4.246019 30 H 3.334827 3.218995 2.230635 3.770820 4.295055 31 H 4.216778 4.680675 3.948762 4.435674 4.927835 32 C 2.439267 4.462796 3.998087 2.492296 2.965129 33 H 3.326038 5.470029 4.982240 3.092639 3.607584 34 H 2.136601 4.633920 3.916634 1.411422 2.657379 11 12 13 14 15 11 C 0.000000 12 H 1.076296 0.000000 13 H 1.077711 1.757414 0.000000 14 C 1.568583 2.187578 2.178840 0.000000 15 H 2.141711 2.668982 2.300851 1.076600 0.000000 16 H 2.226669 2.426552 3.051844 1.076892 1.758258 17 C 2.515675 3.391509 3.016242 1.550111 2.227271 18 H 2.915415 3.620994 3.658803 2.134799 3.042182 19 H 3.444303 4.294369 3.808148 2.202376 2.495130 20 C 2.570978 3.619959 2.701832 2.458640 3.000770 21 H 1.980241 2.934103 2.220933 2.524926 3.233775 22 H 2.840696 3.911289 2.560841 2.770132 2.931383 23 C 5.733634 6.447426 6.088105 6.060951 6.916378 24 H 6.461479 7.200429 6.680135 6.886907 7.677086 25 H 6.131373 6.712245 6.619033 6.482795 7.423765 26 C 5.906141 6.733675 6.285952 5.830498 6.617430 27 H 6.767337 7.538983 7.233830 6.595797 7.418220 28 H 6.264049 7.185303 6.486577 6.143928 6.799785 29 C 4.643304 5.478134 5.124540 4.371152 5.178303 30 H 4.264117 4.947597 4.911750 4.144741 5.091719 31 H 5.017302 5.841653 5.548325 4.401465 5.139650 32 C 3.998777 4.995595 4.165973 3.866510 4.462041 33 H 4.748758 5.787392 4.809378 4.380612 4.796877 34 H 4.286854 5.248420 4.314956 4.526017 5.115084 16 17 18 19 20 16 H 0.000000 17 C 2.107363 0.000000 18 H 2.248492 1.078169 0.000000 19 H 2.627005 1.076436 1.756280 0.000000 20 C 3.303104 1.504744 2.074852 2.181101 0.000000 21 H 3.298535 2.099906 2.369509 3.050132 1.133919 22 H 3.776566 2.149799 2.996267 2.529133 1.080235 23 C 6.477229 4.961908 4.501786 5.549607 4.111657 24 H 7.393500 5.795203 5.450693 6.348832 4.767733 25 H 6.749116 5.473290 4.837405 6.113117 4.820429 26 C 6.216599 4.469647 4.020669 4.781477 3.846180 27 H 6.855037 5.215281 4.629067 5.446955 4.793652 28 H 6.658063 4.722482 4.494263 4.887743 3.939150 29 C 4.712013 2.986617 2.493628 3.335708 2.654474 30 H 4.332438 3.006673 2.250423 3.600523 2.855723 31 H 4.616958 2.924020 2.400067 2.958422 3.043724 32 C 4.543361 2.552188 2.667274 2.915007 1.548034 33 H 5.078629 2.976114 3.247824 2.953667 2.180136 34 H 5.271067 3.427826 3.539977 3.926899 2.123580 21 22 23 24 25 21 H 0.000000 22 H 1.813688 0.000000 23 C 3.921900 4.875275 0.000000 24 H 4.589370 5.372965 1.076329 0.000000 25 H 4.505278 5.686488 1.077490 1.750619 0.000000 26 C 4.076660 4.605099 1.557123 2.183909 2.194552 27 H 5.029078 5.595235 2.158791 2.696519 2.361361 28 H 4.355797 4.482864 2.222684 2.433498 3.070616 29 C 3.000768 3.563412 2.422214 3.310006 2.951962 30 H 2.839325 3.898302 2.436242 3.478746 2.637871 31 H 3.622319 3.890704 3.402069 4.261656 3.828444 32 C 2.170360 2.170464 2.985936 3.573018 3.839127 33 H 3.070820 2.434128 3.668093 4.110046 4.575130 34 H 2.318760 2.538822 2.524269 2.864539 3.501223 26 27 28 29 30 26 C 0.000000 27 H 1.076469 0.000000 28 H 1.077208 1.750594 0.000000 29 C 1.538179 2.241067 2.103776 0.000000 30 H 2.129943 2.664697 2.965684 1.074985 0.000000 31 H 2.221223 2.583420 2.614752 1.076652 1.744559 32 C 2.444005 3.433119 2.396809 1.594442 2.265819 33 H 2.775284 3.651831 2.354861 2.150247 3.068681 34 H 2.487118 3.563129 2.358641 2.222752 2.722856 31 32 33 34 31 H 0.000000 32 C 2.185912 0.000000 33 H 2.341735 1.077143 0.000000 34 H 3.074690 1.108973 1.800167 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4284559 0.6512835 0.5787946 Leave Link 202 at Tue May 4 17:57:14 2010, MaxMem= 117964800 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 May 4 17:57:14 2010, MaxMem= 117964800 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= 468.954086681 ECS= 6.519672412 EG= 0.714664298 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 476.188423391 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 552.1964526338 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 May 4 17:57:14 2010, MaxMem= 117964800 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Tue May 4 17:57:14 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:57:14 2010, MaxMem= 117964800 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 May 4 17:57:14 2010, MaxMem= 117964800 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=908239. IEnd= 95345 IEndB= 95345 NGot= 117964800 MDV= 117879040 LenX= 117879040 LenY= 117872823 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= 0.670144677929329 DIIS: error= 3.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.670144677929329 IErMin= 1 ErrMin= 3.99D-03 ErrMax= 3.99D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-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=8.87D-04 MaxDP=1.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.665680728224288 Delta-E= -0.004463949705 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.665680728224288 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.388D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.382D+00 0.138D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=5.49D-03 DE=-4.46D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.664770269525434 Delta-E= -0.000910458699 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.664770269525434 IErMin= 3 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.122D+00-0.589D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.122D+00-0.586D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=4.83D-03 DE=-9.10D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.664552926124316 Delta-E= -0.000217343401 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.664552926124316 IErMin= 4 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.965D-02 0.127D-01-0.457D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.962D-02 0.126D-01-0.455D+00 0.143D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=3.76D-03 DE=-2.17D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.664417853504233 Delta-E= -0.000135072620 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.664417853504233 IErMin= 5 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 7.71D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.402D-01 0.161D+00-0.126D+00-0.159D+01 0.259D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.401D-01 0.160D+00-0.125D+00-0.158D+01 0.259D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=6.59D-03 DE=-1.35D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.664233064193240 Delta-E= -0.000184789311 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.664233064193240 IErMin= 6 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 5.27D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.714D-02-0.267D-01 0.890D-01-0.335D+00-0.172D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.712D-02-0.267D-01 0.888D-01-0.334D+00-0.172D+00 0.144D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=4.29D-03 DE=-1.85D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.664149928829374 Delta-E= -0.000083135364 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.664149928829374 IErMin= 7 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.255D-02-0.161D-01 0.583D-01-0.573D-01-0.254D+00-0.321D+00 Coeff-Com: 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.254D-02-0.161D-01 0.583D-01-0.572D-01-0.253D+00-0.321D+00 Coeff: 0.159D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=4.41D-03 DE=-8.31D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.664101531705455 Delta-E= -0.000048397124 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.664101531705455 IErMin= 8 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-03 0.190D-02 0.425D-02-0.896D-01 0.270D+00-0.559D+00 Coeff-Com: 0.229D+00 0.114D+01 Coeff: -0.711D-03 0.190D-02 0.425D-02-0.896D-01 0.270D+00-0.559D+00 Coeff: 0.229D+00 0.114D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.46D-03 DE=-4.84D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.664091812310517 Delta-E= -0.000009719395 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.664091812310517 IErMin= 9 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.514D-02 0.511D-02 0.207D-01-0.551D-01 0.114D+00 Coeff-Com: -0.293D+00-0.192D+00 0.140D+01 Coeff: 0.141D-02-0.514D-02 0.511D-02 0.207D-01-0.551D-01 0.114D+00 Coeff: -0.293D+00-0.192D+00 0.140D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.36D-03 DE=-9.72D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.664088217458243 Delta-E= -0.000003594852 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.664088217458243 IErMin=10 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.346D-02-0.102D-01-0.382D-02 0.727D-01-0.617D-01 Coeff-Com: -0.530D-01-0.153D+00 0.217D+00 0.989D+00 Coeff: -0.614D-03 0.346D-02-0.102D-01-0.382D-02 0.727D-01-0.617D-01 Coeff: -0.530D-01-0.153D+00 0.217D+00 0.989D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.83D-04 DE=-3.59D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.664087771982736 Delta-E= -0.000000445476 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.664087771982736 IErMin=11 ErrMin= 9.12D-06 ErrMax= 9.12D-06 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 5.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-04-0.507D-03 0.111D-02 0.256D-02-0.183D-01 0.175D-01 Coeff-Com: 0.270D-01 0.535D-01-0.240D+00-0.285D+00 0.144D+01 Coeff: 0.882D-04-0.507D-03 0.111D-02 0.256D-02-0.183D-01 0.175D-01 Coeff: 0.270D-01 0.535D-01-0.240D+00-0.285D+00 0.144D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.93D-04 DE=-4.45D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.664087646745770 Delta-E= -0.000000125237 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.664087646745770 IErMin=12 ErrMin= 4.46D-06 ErrMax= 4.46D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 8.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.736D-03 0.104D-02-0.220D-02 0.113D-01-0.133D-01 Coeff-Com: -0.234D-02-0.106D-01 0.408D-01 0.566D-01-0.607D+00 0.153D+01 Coeff: 0.227D-03-0.736D-03 0.104D-02-0.220D-02 0.113D-01-0.133D-01 Coeff: -0.234D-02-0.106D-01 0.408D-01 0.566D-01-0.607D+00 0.153D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=7.33D-05 DE=-1.25D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.664087618697749 Delta-E= -0.000000028048 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.664087618697749 IErMin=13 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.384D-03-0.327D-03-0.328D-03-0.229D-02 0.325D-02 Coeff-Com: 0.641D-03-0.211D-02 0.645D-02 0.519D-02 0.252D-01-0.590D+00 Coeff-Com: 0.155D+01 Coeff: -0.121D-03 0.384D-03-0.327D-03-0.328D-03-0.229D-02 0.325D-02 Coeff: 0.641D-03-0.211D-02 0.645D-02 0.519D-02 0.252D-01-0.590D+00 Coeff: 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.96D-05 DE=-2.80D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.664087612080607 Delta-E= -0.000000006617 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.664087612080607 IErMin=14 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.353D-04-0.140D-03 0.503D-03 0.297D-03-0.597D-03 Coeff-Com: -0.952D-03 0.709D-03-0.156D-03-0.366D-02 0.781D-02 0.173D+00 Coeff-Com: -0.844D+00 0.167D+01 Coeff: 0.206D-04-0.353D-04-0.140D-03 0.503D-03 0.297D-03-0.597D-03 Coeff: -0.952D-03 0.709D-03-0.156D-03-0.366D-02 0.781D-02 0.173D+00 Coeff: -0.844D+00 0.167D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.74D-05 DE=-6.62D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.664087610771730 Delta-E= -0.000000001309 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.664087610771730 IErMin=15 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.132D-03-0.147D-03-0.520D-04-0.288D-03 0.246D-03 Coeff-Com: 0.598D-03-0.173D-03-0.293D-03 0.717D-05 0.256D-02-0.413D-01 Coeff-Com: 0.208D+00-0.784D+00 0.162D+01 Coeff: -0.373D-04 0.132D-03-0.147D-03-0.520D-04-0.288D-03 0.246D-03 Coeff: 0.598D-03-0.173D-03-0.293D-03 0.717D-05 0.256D-02-0.413D-01 Coeff: 0.208D+00-0.784D+00 0.162D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=8.19D-06 DE=-1.31D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.664087610506840 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.664087610506840 IErMin=16 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-05-0.110D-04-0.258D-04 0.126D-03-0.678D-04 0.112D-03 Coeff-Com: -0.209D-03 0.112D-03-0.276D-03-0.893D-03 0.264D-02 0.677D-02 Coeff-Com: -0.417D-01 0.204D+00-0.811D+00 0.164D+01 Coeff: 0.507D-05-0.110D-04-0.258D-04 0.126D-03-0.678D-04 0.112D-03 Coeff: -0.209D-03 0.112D-03-0.276D-03-0.893D-03 0.264D-02 0.677D-02 Coeff: -0.417D-01 0.204D+00-0.811D+00 0.164D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=3.22D-06 DE=-2.65D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.664087610460001 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.664087610460001 IErMin=17 ErrMin= 8.04D-08 ErrMax= 8.04D-08 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-05 0.252D-04-0.325D-04-0.117D-04 0.411D-04-0.787D-04 Coeff-Com: 0.933D-04-0.980D-05-0.432D-05 0.397D-03-0.123D-02-0.250D-02 Coeff-Com: 0.148D-01-0.465D-01 0.200D+00-0.750D+00 0.159D+01 Coeff: -0.728D-05 0.252D-04-0.325D-04-0.117D-04 0.411D-04-0.787D-04 Coeff: 0.933D-04-0.980D-05-0.432D-05 0.397D-03-0.123D-02-0.250D-02 Coeff: 0.148D-01-0.465D-01 0.200D+00-0.750D+00 0.159D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=1.21D-06 DE=-4.68D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.664087610451361 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.664087610451361 IErMin=18 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 7.44D-14 BMatP= 4.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-06-0.859D-06-0.419D-05 0.114D-04-0.177D-05 0.151D-04 Coeff-Com: -0.208D-04-0.247D-04 0.492D-04-0.146D-05-0.139D-03 0.329D-03 Coeff-Com: -0.156D-02 0.767D-02-0.278D-01 0.115D+00-0.550D+00 0.146D+01 Coeff: 0.717D-06-0.859D-06-0.419D-05 0.114D-04-0.177D-05 0.151D-04 Coeff: -0.208D-04-0.247D-04 0.492D-04-0.146D-05-0.139D-03 0.329D-03 Coeff: -0.156D-02 0.767D-02-0.278D-01 0.115D+00-0.550D+00 0.146D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.81D-07 DE=-8.64D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.664087610451134 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.60D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.664087610451134 IErMin=19 ErrMin= 8.60D-09 ErrMax= 8.60D-09 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 7.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.73D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.82D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.90D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.90D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.341D-05-0.115D-04 0.433D-05 0.505D-05-0.668D-05 0.452D-04 Coeff-Com: -0.562D-04 0.420D-04-0.184D-03-0.543D-03 0.597D-02-0.161D-01 Coeff-Com: 0.787D-01-0.501D+00 0.143D+01 Coeff: 0.341D-05-0.115D-04 0.433D-05 0.505D-05-0.668D-05 0.452D-04 Coeff: -0.562D-04 0.420D-04-0.184D-03-0.543D-03 0.597D-02-0.161D-01 Coeff: 0.787D-01-0.501D+00 0.143D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.80D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.664087610450679 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.03D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.664087610450679 IErMin=16 ErrMin= 4.03D-09 ErrMax= 4.03D-09 EMaxC= 1.00D-01 BMatC= 2.15D-15 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.406D-05-0.356D-05-0.809D-06-0.671D-06-0.895D-05 0.201D-04 Coeff-Com: 0.455D-04-0.213D-03 0.625D-03-0.357D-02 0.111D-01-0.247D-01 Coeff-Com: 0.138D+00-0.709D+00 0.159D+01 Coeff: 0.406D-05-0.356D-05-0.809D-06-0.671D-06-0.895D-05 0.201D-04 Coeff: 0.455D-04-0.213D-03 0.625D-03-0.357D-02 0.111D-01-0.247D-01 Coeff: 0.138D+00-0.709D+00 0.159D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=8.56D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=4.68D-09 MaxDP=8.56D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.664087610451 A.U. after 21 cycles Convg = 0.4677D-08 -V/T = 1.0053 KE=-1.255338987413D+02 PE=-9.254092188485D+02 EE= 4.994107525665D+02 Leave Link 502 at Tue May 4 17:57:15 2010, MaxMem= 117964800 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 May 4 17:57:15 2010, MaxMem= 117964800 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 May 4 17:57:15 2010, MaxMem= 117964800 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 May 4 17:57:15 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.88802726D-01 9.45471585D-02 6.68546923D-02 Cartesian Forces: Max 0.292155846 RMS 0.067200256 Leave Link 716 at Tue May 4 17:57:15 2010, MaxMem= 117964800 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 May 4 17:57:15 2010, MaxMem= 117964800 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 201.6169629796 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue May 4 17:57:15 2010, MaxMem= 117964800 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 6.726D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue May 4 17:57:16 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:57:16 2010, MaxMem= 117964800 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= -231.057278710508 Leave Link 401 at Tue May 4 17:57:17 2010, MaxMem= 117964800 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 May 4 17:57:18 2010, MaxMem= 117964800 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. 2ND ORD PT ENERGY CV -0.000024 CU -0.000324 UV -0.000083 TOTAL -230.754632 ITN= 1 MaxIt= 64 E= -230.7542010107 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7546254420 DE=-4.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7547012552 DE=-7.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7547207977 DE=-1.95D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7547232828 DE=-2.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7547243235 DE=-1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7547245059 DE=-1.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7547245629 DE=-5.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7547245908 DE=-2.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7547246037 DE=-1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7547246106 DE=-6.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7547246144 ( 1) 0.9333961 ( 3)-0.1693897 ( 31)-0.1417408 ( 17) 0.1407813 ( 13)-0.1251665 ( 36) 0.1173544 ( 64) 0.1139823 ( 60)-0.0433941 ( 101)-0.0408845 ( 29)-0.0408578 ( 42)-0.0369532 ( 67) 0.0356410 ( 69)-0.0355747 ( 11)-0.0336688 ( 14)-0.0335324 ( 40)-0.0328129 ( 78)-0.0306981 ( 105)-0.0293640 ( 142)-0.0267197 ( 135) 0.0158289 ( 171) 0.0147353 ( 70) 0.0143344 ( 71) 0.0141408 ( 160) 0.0135934 ( 39)-0.0113149 ( 145) 0.0111492 ( 35)-0.0109002 ( 116) 0.0106341 ( 163)-0.0105073 ( 98) 0.0104621 ( 77) 0.0103046 ( 65) 0.0099552 ( 110) 0.0086496 ( 133) 0.0086164 ( 113)-0.0082343 ( 103)-0.0076307 ( 146) 0.0069823 ( 68) 0.0065092 ( 63) 0.0064979 ( 115)-0.0060485 ( 144) 0.0059484 ( 138) 0.0055595 ( 102)-0.0055175 ( 175)-0.0053805 ( 57)-0.0044483 ( 53)-0.0042624 ( 107)-0.0041703 ( 100)-0.0039442 ( 50)-0.0037204 ( 51)-0.0036903 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195568D+01 2 -0.322602D-06 0.189764D+01 3 0.150741D-06 0.500515D-06 0.187932D+01 4 0.141592D-05 0.697742D-06 0.472570D-06 0.121904D+00 5 0.399209D-06 0.410692D-06 0.149485D-06 0.560360D-06 0.103624D+00 6 0.433573D-07 -0.284152D-06 0.387975D-06 0.881079D-07 0.310460D-06 6 6 0.418211D-01 MCSCF converged. Leave Link 510 at Tue May 4 17:57:50 2010, MaxMem= 117964800 cpu: 31.8 (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 May 4 17:57:51 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 428828 TIMES. Leave Link 702 at Tue May 4 17:57:54 2010, MaxMem= 117964800 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= 870421 KCalc= 0 KAssym= 609188 1 0 175644 411120 46266 765 2 0 71772 266235 46788 1020 3 0 3036 18588 4881 135 4 0 98994 175429 30108 780 5 0 24090 59279 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Tue May 4 17:58:06 2010, MaxMem= 117964800 cpu: 11.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.30702462D-02 1.07962515D-02 3.70230181D-02 Cartesian Forces: Max 0.057072088 RMS 0.010333624 Leave Link 716 at Tue May 4 17:58:06 2010, MaxMem= 117964800 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 May 4 17:58:06 2010, MaxMem= 117964800 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= 85.454489864 ECS= 2.249013859 EG= 0.205712193 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.909215916 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 119.1936377503 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 May 4 17:58:06 2010, MaxMem= 117964800 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 May 4 17:58:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 17:58:07 2010, MaxMem= 117964800 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 May 4 17:58:07 2010, MaxMem= 117964800 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=882390. IEnd= 80165 IEndB= 80165 NGot= 117964800 MDV= 117899967 LenX= 117899967 LenY= 117898626 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= 0.549292429911077E-01 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.549292429911077E-01 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.93D-04 MaxDP=4.53D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.544494091173959E-01 Delta-E= -0.000479833874 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.544494091173959E-01 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.398D+00 0.140D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.396D+00 0.140D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=2.75D-03 DE=-4.80D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.543700943548231E-01 Delta-E= -0.000079314763 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.543700943548231E-01 IErMin= 3 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.198D+00-0.789D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.788D+00 0.159D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.42D-03 DE=-7.93D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.543603688357450E-01 Delta-E= -0.000009725519 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.543603688357450E-01 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 9.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.473D+00-0.122D+01 0.186D+01 Coeff: -0.114D+00 0.473D+00-0.122D+01 0.186D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=8.22D-04 DE=-9.73D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.543578580336259E-01 Delta-E= -0.000002510802 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.543578580336259E-01 IErMin= 5 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.735D-01 0.272D+00-0.897D+00 0.168D+01 Coeff: 0.159D-01-0.735D-01 0.272D+00-0.897D+00 0.168D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=4.45D-04 DE=-2.51D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.543573899535517E-01 Delta-E= -0.000000468080 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.543573899535517E-01 IErMin= 6 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02-0.178D-01 0.169D-01 0.202D+00-0.859D+00 0.165D+01 Coeff: 0.491D-02-0.178D-01 0.169D-01 0.202D+00-0.859D+00 0.165D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.40D-04 DE=-4.68D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.543573508224142E-01 Delta-E= -0.000000039131 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.543573508224142E-01 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.871D-02-0.129D-01-0.562D-01 0.285D+00-0.675D+00 Coeff-Com: 0.145D+01 Coeff: -0.234D-02 0.871D-02-0.129D-01-0.562D-01 0.285D+00-0.675D+00 Coeff: 0.145D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=1.67D-05 DE=-3.91D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.543573498124061E-01 Delta-E= -0.000000001010 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.543573498124061E-01 IErMin= 8 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-03-0.280D-02 0.338D-02 0.237D-01-0.108D+00 0.248D+00 Coeff-Com: -0.619D+00 0.145D+01 Coeff: 0.770D-03-0.280D-02 0.338D-02 0.237D-01-0.108D+00 0.248D+00 Coeff: -0.619D+00 0.145D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=1.94D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.543573497744916E-01 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.543573497744916E-01 IErMin= 9 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 5.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03 0.112D-02-0.121D-02-0.108D-01 0.475D-01-0.108D+00 Coeff-Com: 0.270D+00-0.739D+00 0.154D+01 Coeff: -0.311D-03 0.112D-02-0.121D-02-0.108D-01 0.475D-01-0.108D+00 Coeff: 0.270D+00-0.739D+00 0.154D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=6.50D-07 DE=-3.79D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.543573497721752E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.543573497721752E-01 IErMin=10 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.422D-03 0.482D-03 0.373D-02-0.167D-01 0.380D-01 Coeff-Com: -0.948D-01 0.272D+00-0.753D+00 0.155D+01 Coeff: 0.117D-03-0.422D-03 0.482D-03 0.373D-02-0.167D-01 0.380D-01 Coeff: -0.948D-01 0.272D+00-0.753D+00 0.155D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.44D-07 DE=-2.32D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.543573497719620E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.04D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.543573497719620E-01 IErMin=11 ErrMin= 6.04D-09 ErrMax= 6.04D-09 EMaxC= 1.00D-01 BMatC= 1.75D-15 BMatP= 2.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.558D-04-0.584D-04-0.515D-03 0.225D-02-0.504D-02 Coeff-Com: 0.125D-01-0.393D-01 0.147D+00-0.562D+00 0.145D+01 Coeff: -0.157D-04 0.558D-04-0.584D-04-0.515D-03 0.225D-02-0.504D-02 Coeff: 0.125D-01-0.393D-01 0.147D+00-0.562D+00 0.145D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=8.73D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.12D-09 MaxDP=8.73D-08 DE=-2.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.543573497720E-01 A.U. after 12 cycles Convg = 0.9118D-08 -V/T = 1.0011 KE=-4.952891851380D+01 PE=-1.680992050270D+02 EE= 9.848884314023D+01 Leave Link 502 at Tue May 4 17:58:07 2010, MaxMem= 117964800 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 May 4 17:58:07 2010, MaxMem= 117964800 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 May 4 17:58:07 2010, MaxMem= 117964800 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 May 4 17:58:07 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.92331875D-02 8.27937226D-03 4.48554101D-02 Cartesian Forces: Max 0.046670009 RMS 0.013103572 Leave Link 716 at Tue May 4 17:58:07 2010, MaxMem= 117964800 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: 0.054357349772 ONIOM: gridpoint 2 method: high system: model energy: -230.754724614411 ONIOM: gridpoint 3 method: low system: real energy: 0.664087610451 ONIOM: extrapolated energy = -230.144994353732 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.72639785D-01 9.70640378D-02 5.90223003D-02 ONIOM: Dipole moment (Debye): X= -0.9472 Y= 0.2467 Z= 0.1500 Tot= 0.9902 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue May 4 17:58:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.72639785D-01 9.70640378D-02 5.90223003D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.164181731 -0.297214780 -0.103288421 2 6 0.010744576 -0.002320991 -0.009191433 3 6 0.002541687 0.000086863 -0.018916297 4 6 0.111764973 -0.003996940 -0.051617601 5 6 0.059267685 -0.014833518 -0.142419580 6 6 -0.023806420 0.080692559 -0.302576599 7 1 0.001123596 -0.000965802 0.006316089 8 1 0.002678741 0.000757165 0.002671597 9 1 -0.000660793 0.003346154 -0.029553053 10 1 -0.009876243 -0.004616266 -0.039594786 11 6 0.036968425 0.021094216 0.032169601 12 1 0.014212264 -0.021934717 -0.004457993 13 1 -0.029437805 -0.003771219 -0.015594074 14 6 0.020093565 0.032179162 -0.033383984 15 1 -0.027128716 -0.002243535 0.005851912 16 1 0.015392712 -0.022602224 0.011855931 17 6 -0.012180330 -0.031711044 -0.033390229 18 1 0.030700291 -0.000667239 0.016057352 19 1 -0.018944230 0.009196168 0.016663650 20 6 -0.117589626 0.164759480 0.194723843 21 1 -0.047548462 0.028084774 0.254745856 22 1 -0.041237049 0.007575615 0.012814193 23 6 -0.044559326 -0.031320126 0.009592137 24 1 -0.007165886 0.015835332 -0.020760297 25 1 0.031388347 0.000601613 0.006735721 26 6 0.009425722 -0.039037263 -0.018307391 27 1 0.017561765 0.005879077 0.020177136 28 1 -0.016500742 0.025527036 -0.008460253 29 6 -0.050856885 0.041836443 -0.006186486 30 1 0.011769732 -0.025642913 0.017696267 31 1 -0.006052405 0.004991390 0.026597179 32 6 -0.019625818 -0.029712704 0.139027167 33 1 -0.020696795 0.015172006 0.011288996 34 1 -0.045948282 0.074976223 0.052713850 ------------------------------------------------------------------- Cartesian Forces: Max 0.302576599 RMS 0.068275662 Leave Link 716 at Tue May 4 17:58:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026900 RMS 0.000004571 Search for a local minimum. Step number 45 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45709D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 DE= -3.38D-07 DEPred=-2.49D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.23D-03 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00102 0.00167 0.00394 0.00475 0.00544 Eigenvalues --- 0.00741 0.01169 0.01409 0.01757 0.01918 Eigenvalues --- 0.02022 0.02111 0.02263 0.02292 0.02488 Eigenvalues --- 0.02657 0.02934 0.03219 0.03372 0.03481 Eigenvalues --- 0.03699 0.04060 0.04167 0.04321 0.04515 Eigenvalues --- 0.04733 0.04756 0.04887 0.04992 0.05347 Eigenvalues --- 0.05403 0.05769 0.06036 0.06733 0.06990 Eigenvalues --- 0.07332 0.07777 0.08133 0.08607 0.08699 Eigenvalues --- 0.08831 0.09036 0.09314 0.09562 0.09743 Eigenvalues --- 0.10851 0.11691 0.12134 0.12331 0.12569 Eigenvalues --- 0.12736 0.13884 0.14578 0.15155 0.15449 Eigenvalues --- 0.15873 0.16992 0.17496 0.18758 0.20131 Eigenvalues --- 0.21776 0.25488 0.28373 0.28774 0.30050 Eigenvalues --- 0.31103 0.32651 0.33088 0.34062 0.36235 Eigenvalues --- 0.36355 0.36621 0.36703 0.37105 0.37181 Eigenvalues --- 0.37206 0.37214 0.37237 0.37246 0.37264 Eigenvalues --- 0.37304 0.37314 0.37379 0.37469 0.37547 Eigenvalues --- 0.37874 0.38045 0.38412 0.39048 0.39901 Eigenvalues --- 0.41052 0.41363 0.43526 0.49272 0.51677 Eigenvalues --- 0.562481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 45 44 43 42 41 RFO step: Lambda=-1.24840067D-08. DIIS coeffs: 1.04763 0.03975 -0.17826 0.09780 -0.00691 Iteration 1 RMS(Cart)= 0.00020515 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65264 0.00002 0.00006 0.00003 0.00008 2.65272 R2 2.65421 0.00000 -0.00006 0.00002 -0.00004 2.65417 R3 2.78213 0.00001 0.00000 0.00001 0.00000 2.78213 R4 5.33076 0.00000 0.00017 -0.00025 -0.00008 5.33067 R5 2.63330 -0.00002 -0.00006 -0.00002 -0.00008 2.63322 R6 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R7 2.65390 0.00000 0.00006 -0.00002 0.00004 2.65394 R8 2.03368 0.00000 0.00000 0.00000 0.00000 2.03368 R9 2.65449 -0.00001 -0.00007 0.00000 -0.00007 2.65441 R10 2.78500 -0.00001 0.00001 -0.00001 0.00000 2.78500 R11 2.63346 0.00001 0.00004 0.00000 0.00004 2.63350 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 8.68383 0.00000 -0.00085 -0.00018 -0.00104 8.68279 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R15 4.56053 -0.00001 -0.00027 0.00003 -0.00024 4.56028 R16 2.12114 0.00000 -0.00001 0.00001 0.00000 2.12114 R17 2.12093 0.00000 0.00002 0.00000 0.00001 2.12094 R18 2.89638 0.00002 0.00001 0.00004 0.00005 2.89644 R19 2.12096 0.00000 -0.00001 0.00001 -0.00001 2.12095 R20 2.12003 0.00000 -0.00001 0.00001 0.00000 2.12003 R21 2.87936 -0.00003 -0.00004 -0.00004 -0.00008 2.87928 R22 2.11989 0.00000 0.00002 0.00000 0.00001 2.11990 R23 2.12129 0.00000 0.00000 -0.00001 -0.00001 2.12128 R24 2.87168 0.00001 -0.00001 0.00002 0.00001 2.87170 R25 2.12092 0.00002 0.00002 0.00003 0.00006 2.12098 R26 2.12312 0.00000 0.00000 0.00001 0.00001 2.12313 R27 2.86754 0.00002 0.00001 0.00004 0.00005 2.86759 R28 2.12008 0.00000 -0.00001 -0.00001 -0.00002 2.12007 R29 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 R30 2.89881 -0.00001 0.00002 -0.00005 -0.00002 2.89878 R31 2.11877 -0.00001 -0.00002 -0.00001 -0.00003 2.11874 R32 2.12133 0.00001 0.00002 0.00000 0.00002 2.12134 R33 2.87364 0.00000 0.00004 -0.00003 0.00000 2.87365 R34 2.12004 0.00000 0.00000 -0.00001 0.00000 2.12004 R35 2.12345 -0.00001 -0.00002 -0.00002 -0.00003 2.12342 R36 2.87024 0.00002 -0.00001 0.00008 0.00008 2.87031 R37 2.12240 0.00000 -0.00002 0.00000 -0.00003 2.12238 R38 2.12245 0.00000 0.00000 0.00002 0.00001 2.12246 A1 2.08049 0.00000 -0.00001 -0.00001 -0.00002 2.08047 A2 2.08782 0.00000 0.00001 0.00000 0.00001 2.08782 A3 1.77529 0.00000 0.00018 -0.00004 0.00014 1.77543 A4 2.08711 0.00000 0.00000 0.00002 0.00001 2.08713 A5 1.68998 0.00000 -0.00002 -0.00004 -0.00006 1.68993 A6 2.09326 0.00000 -0.00001 0.00002 0.00001 2.09327 A7 2.09411 0.00000 -0.00002 0.00000 -0.00002 2.09409 A8 2.08763 0.00000 0.00005 -0.00001 0.00003 2.08766 A9 2.09229 0.00000 0.00001 -0.00002 -0.00001 2.09228 A10 2.08770 0.00000 0.00004 0.00001 0.00005 2.08775 A11 2.09390 0.00000 -0.00004 0.00001 -0.00002 2.09388 A12 2.07958 0.00000 0.00000 0.00000 0.00000 2.07957 A13 2.08822 -0.00001 -0.00004 0.00000 -0.00004 2.08818 A14 2.08155 0.00000 0.00004 0.00003 0.00007 2.08162 A15 2.09341 0.00001 -0.00001 0.00003 0.00002 2.09344 A16 2.09094 0.00000 0.00003 0.00001 0.00004 2.09097 A17 1.34157 0.00000 0.00014 -0.00005 0.00009 1.34166 A18 2.08956 0.00000 -0.00002 -0.00002 -0.00004 2.08952 A19 1.70681 0.00001 0.00002 0.00012 0.00014 1.70695 A20 1.53859 0.00000 -0.00012 0.00005 -0.00007 1.53852 A21 2.09161 -0.00001 0.00001 -0.00004 -0.00003 2.09158 A22 2.09091 0.00001 0.00000 0.00006 0.00006 2.09097 A23 2.09041 0.00000 0.00000 -0.00002 -0.00002 2.09039 A24 1.32225 -0.00001 0.00004 -0.00004 -0.00001 1.32225 A25 1.66276 0.00000 -0.00014 0.00014 0.00000 1.66277 A26 1.93082 0.00000 0.00001 0.00000 0.00001 1.93083 A27 1.94106 0.00000 -0.00001 -0.00002 -0.00003 1.94103 A28 1.91429 0.00000 -0.00001 0.00004 0.00004 1.91432 A29 1.87236 0.00000 0.00000 -0.00001 0.00000 1.87235 A30 1.90779 0.00000 0.00001 0.00001 0.00001 1.90780 A31 1.89663 0.00000 -0.00001 -0.00002 -0.00003 1.89660 A32 1.88931 0.00000 0.00001 0.00004 0.00005 1.88936 A33 1.87710 0.00000 0.00001 -0.00002 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0.00002 -0.00001 0.00001 1.94222 A53 1.94031 0.00000 -0.00003 0.00000 -0.00003 1.94027 A54 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A55 1.87753 0.00000 0.00002 0.00001 0.00003 1.87757 A56 1.89835 0.00000 -0.00002 0.00000 -0.00002 1.89833 A57 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A58 1.88721 0.00000 -0.00001 0.00002 0.00002 1.88723 A59 1.88745 0.00000 -0.00005 0.00000 -0.00005 1.88740 A60 1.99215 0.00000 0.00002 -0.00002 0.00000 1.99215 A61 1.87150 0.00000 0.00002 0.00001 0.00003 1.87154 A62 1.90866 0.00000 0.00001 -0.00002 -0.00001 1.90865 A63 1.91298 0.00000 0.00000 0.00001 0.00001 1.91299 A64 1.93007 0.00000 0.00000 0.00001 0.00001 1.93008 A65 1.89218 0.00000 0.00004 -0.00003 0.00001 1.89220 A66 2.00096 -0.00001 -0.00004 -0.00006 -0.00010 2.00086 A67 1.85946 0.00000 0.00000 -0.00001 -0.00001 1.85945 A68 1.89202 0.00000 -0.00001 0.00005 0.00004 1.89206 A69 1.88346 0.00000 0.00002 0.00005 0.00006 1.88352 A70 2.01642 0.00000 -0.00003 -0.00004 -0.00007 2.01635 A71 1.89955 0.00000 0.00001 0.00000 0.00001 1.89956 A72 1.89065 0.00000 -0.00001 0.00003 0.00001 1.89066 A73 1.88804 0.00000 0.00001 0.00004 0.00005 1.88809 A74 1.89419 0.00000 -0.00005 -0.00003 -0.00007 1.89412 A75 1.86985 0.00000 0.00007 0.00001 0.00008 1.86993 A76 1.01386 0.00000 0.00023 0.00009 0.00032 1.01418 D1 0.19719 0.00000 0.00003 -0.00001 0.00002 0.19722 D2 -3.08202 0.00000 0.00014 0.00005 0.00019 -3.08183 D3 -2.69247 0.00000 0.00002 -0.00003 0.00000 -2.69247 D4 0.31150 0.00000 0.00013 0.00004 0.00017 0.31167 D5 -0.86112 0.00000 0.00012 -0.00009 0.00002 -0.86109 D6 2.14286 0.00000 0.00023 -0.00003 0.00019 2.14305 D7 -0.20677 0.00000 0.00001 -0.00013 -0.00012 -0.20689 D8 3.08856 0.00000 -0.00009 -0.00011 -0.00020 3.08836 D9 2.68300 0.00000 0.00002 -0.00011 -0.00009 2.68290 D10 -0.30485 -0.00001 -0.00008 -0.00009 -0.00017 -0.30503 D11 -0.39182 0.00000 0.00014 -0.00024 -0.00010 -0.39191 D12 -2.47075 0.00000 0.00013 -0.00021 -0.00008 -2.47083 D13 1.71400 0.00000 0.00015 -0.00020 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D32 1.79416 0.00000 0.00012 0.00009 0.00021 1.79437 D33 -2.66712 0.00000 0.00002 -0.00013 -0.00010 -2.66722 D34 0.32815 0.00000 0.00006 0.00001 0.00007 0.32822 D35 -1.07004 0.00000 0.00013 -0.00002 0.00011 -1.06993 D36 2.53189 0.00000 -0.00010 0.00001 -0.00009 2.53180 D37 0.43940 0.00000 -0.00012 0.00000 -0.00012 0.43928 D38 -1.66478 0.00000 -0.00010 0.00000 -0.00011 -1.66489 D39 -0.88848 0.00000 -0.00010 0.00011 0.00002 -0.88847 D40 -2.98097 0.00000 -0.00012 0.00010 -0.00001 -2.98099 D41 1.19803 0.00000 -0.00010 0.00010 0.00000 1.19802 D42 0.00958 0.00000 -0.00004 0.00015 0.00011 0.00969 D43 2.99747 0.00000 0.00007 0.00013 0.00020 2.99767 D44 1.46271 0.00000 0.00021 -0.00002 0.00019 1.46290 D45 -2.98580 0.00000 -0.00007 0.00001 -0.00007 -2.98587 D46 0.00209 0.00000 0.00003 -0.00001 0.00002 0.00211 D47 -1.53268 0.00000 0.00017 -0.00016 0.00002 -1.53266 D48 -1.37429 0.00000 -0.00021 0.00013 -0.00007 -1.37436 D49 1.61360 0.00000 -0.00010 0.00012 0.00001 1.61362 D50 0.07884 0.00000 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-0.00011 -2.43732 D69 1.80615 0.00000 0.00015 -0.00023 -0.00008 1.80608 D70 -0.29799 0.00000 0.00011 -0.00024 -0.00013 -0.29811 D71 1.80822 0.00000 0.00011 -0.00018 -0.00007 1.80815 D72 -0.23161 0.00000 0.00013 -0.00017 -0.00004 -0.23165 D73 -2.33575 0.00000 0.00009 -0.00018 -0.00009 -2.33583 D74 -0.87906 0.00000 -0.00003 0.00003 0.00000 -0.87905 D75 1.15158 0.00000 -0.00007 -0.00005 -0.00012 1.15146 D76 -3.02068 0.00000 -0.00006 -0.00004 -0.00009 -3.02077 D77 1.26644 0.00000 -0.00007 0.00001 -0.00007 1.26637 D78 -2.98611 -0.00001 -0.00012 -0.00008 -0.00019 -2.98630 D79 -0.87518 0.00000 -0.00010 -0.00006 -0.00016 -0.87534 D80 -2.98646 0.00000 -0.00009 0.00002 -0.00007 -2.98653 D81 -0.95583 0.00000 -0.00013 -0.00006 -0.00020 -0.95602 D82 1.15511 0.00000 -0.00012 -0.00005 -0.00017 1.15494 D83 -0.14967 0.00000 -0.00004 -0.00003 -0.00007 -0.14974 D84 0.01068 0.00000 -0.00018 -0.00008 -0.00025 0.01043 D85 -2.19311 0.00000 -0.00006 0.00004 -0.00002 -2.19313 D86 -2.03276 0.00000 -0.00019 0.00000 -0.00020 -2.03296 D87 2.04688 -0.00001 -0.00003 -0.00002 -0.00005 2.04683 D88 2.20723 0.00000 -0.00017 -0.00007 -0.00023 2.20700 D89 1.46685 0.00000 -0.00033 -0.00005 -0.00038 1.46647 D90 -0.66045 0.00000 -0.00033 -0.00007 -0.00041 -0.66086 D91 -2.68786 0.00000 -0.00042 -0.00010 -0.00052 -2.68838 D92 -0.67884 0.00000 -0.00036 -0.00004 -0.00040 -0.67925 D93 -2.80615 0.00000 -0.00036 -0.00006 -0.00042 -2.80657 D94 1.44963 0.00000 -0.00045 -0.00009 -0.00054 1.44909 D95 -2.70713 0.00000 -0.00029 -0.00007 -0.00036 -2.70749 D96 1.44875 0.00000 -0.00030 -0.00008 -0.00038 1.44837 D97 -0.57866 0.00000 -0.00038 -0.00011 -0.00049 -0.57916 D98 -3.12552 0.00000 -0.00009 -0.00010 -0.00019 -3.12570 D99 -1.10440 0.00000 -0.00009 -0.00007 -0.00016 -1.10456 D100 1.02949 0.00000 -0.00012 -0.00007 -0.00019 1.02930 D101 -1.01169 0.00000 -0.00007 -0.00011 -0.00018 -1.01187 D102 1.00943 0.00000 -0.00007 -0.00009 -0.00016 1.00928 D103 -3.13986 0.00000 -0.00010 -0.00009 -0.00019 -3.14004 D104 1.03698 0.00000 -0.00006 -0.00010 -0.00015 1.03683 D105 3.05810 0.00000 -0.00006 -0.00007 -0.00013 3.05797 D106 -1.09119 0.00000 -0.00009 -0.00007 -0.00016 -1.09135 D107 -0.21132 0.00000 -0.00006 0.00001 -0.00005 -0.21136 D108 1.82126 0.00000 -0.00004 -0.00002 -0.00005 1.82121 D109 -2.35659 0.00000 -0.00001 -0.00001 -0.00003 -2.35661 D110 -2.32766 0.00000 -0.00008 0.00001 -0.00007 -2.32772 D111 -0.29508 0.00000 -0.00005 -0.00002 -0.00007 -0.29515 D112 1.81026 0.00000 -0.00003 -0.00002 -0.00005 1.81021 D113 1.90853 0.00000 -0.00012 0.00001 -0.00011 1.90842 D114 -2.34208 0.00000 -0.00009 -0.00002 -0.00011 -2.34219 D115 -0.23674 0.00000 -0.00007 -0.00002 -0.00009 -0.23683 D116 1.29196 0.00000 0.00031 0.00015 0.00046 1.29242 D117 -2.85777 0.00000 0.00032 0.00015 0.00046 -2.85731 D118 -0.83461 0.00000 0.00038 0.00017 0.00055 -0.83407 D119 -0.87366 0.00000 0.00035 0.00015 0.00049 -0.87317 D120 1.25979 0.00000 0.00035 0.00014 0.00050 1.26029 D121 -3.00024 0.00000 0.00042 0.00016 0.00058 -2.99966 D122 -2.88108 0.00000 0.00035 0.00011 0.00046 -2.88062 D123 -0.74763 0.00000 0.00035 0.00011 0.00046 -0.74717 D124 1.27553 0.00000 0.00042 0.00013 0.00054 1.27608 D125 -1.04635 0.00000 0.00001 0.00002 0.00004 -1.04631 D126 1.15537 0.00000 -0.00006 -0.00003 -0.00009 1.15528 D127 -3.09292 0.00000 -0.00003 0.00000 -0.00003 -3.09295 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-2.478488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4045 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4722 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8209 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4044 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R10 R(4,23) 1.4738 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R13 R(5,34) 4.5953 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,21) 2.4133 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1225 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1223 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5327 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,16) 1.1219 -DE/DX = 0.0 ! ! R21 R(14,17) 1.5237 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1218 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(17,20) 1.5196 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1223 -DE/DX = 0.0 ! ! R26 R(20,22) 1.1235 -DE/DX = 0.0 ! ! R27 R(20,32) 1.5174 -DE/DX = 0.0 ! ! R28 R(23,24) 1.1219 -DE/DX = 0.0 ! ! R29 R(23,25) 1.1213 -DE/DX = 0.0 ! ! R30 R(23,26) 1.534 -DE/DX = 0.0 ! ! R31 R(26,27) 1.1212 -DE/DX = 0.0 ! ! R32 R(26,28) 1.1226 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5207 -DE/DX = 0.0 ! ! R34 R(29,30) 1.1219 -DE/DX = 0.0 ! ! R35 R(29,31) 1.1237 -DE/DX = 0.0 ! ! R36 R(29,32) 1.5189 -DE/DX = 0.0 ! ! R37 R(32,33) 1.1231 -DE/DX = 0.0 ! ! R38 R(32,34) 1.1232 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2033 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6231 -DE/DX = 0.0 ! ! A3 A(2,1,21) 101.7164 -DE/DX = 0.0 ! ! A4 A(6,1,11) 119.5827 -DE/DX = 0.0 ! ! A5 A(11,1,21) 96.829 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.9349 -DE/DX = 0.0 ! ! A7 A(1,2,7) 119.9839 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.6124 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.8796 -DE/DX = 0.0 ! ! A10 A(2,3,8) 119.6165 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.9718 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.1509 -DE/DX = 0.0 ! ! A13 A(3,4,23) 119.646 -DE/DX = 0.0 ! ! A14 A(5,4,23) 119.264 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.9437 -DE/DX = 0.0 ! ! A16 A(4,5,9) 119.8018 -DE/DX = 0.0 ! ! A17 A(4,5,34) 76.8661 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.723 -DE/DX = 0.0 ! ! A19 A(6,5,34) 97.793 -DE/DX = 0.0 ! ! A20 A(9,5,34) 88.1546 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.8402 -DE/DX = 0.0 ! ! A22 A(1,6,10) 119.8004 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.7717 -DE/DX = 0.0 ! ! A24 A(5,6,21) 75.7594 -DE/DX = 0.0 ! ! A25 A(10,6,21) 95.2694 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.628 -DE/DX = 0.0 ! ! A27 A(1,11,13) 111.2146 -DE/DX = 0.0 ! ! A28 A(1,11,14) 109.6805 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.2782 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3081 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6688 -DE/DX = 0.0 ! ! A32 A(11,14,15) 108.2494 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.5499 -DE/DX = 0.0 ! ! A34 A(11,14,17) 115.3844 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.1541 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.191 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.0044 -DE/DX = 0.0 ! ! A38 A(14,17,18) 110.134 -DE/DX = 0.0 ! ! A39 A(14,17,19) 108.9182 -DE/DX = 0.0 ! ! A40 A(14,17,20) 112.6714 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8503 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.4923 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.5915 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4655 -DE/DX = 0.0 ! ! A45 A(17,20,22) 108.2164 -DE/DX = 0.0 ! ! A46 A(17,20,32) 114.416 -DE/DX = 0.0 ! ! A47 A(21,20,22) 107.0553 -DE/DX = 0.0 ! ! A48 A(21,20,32) 109.0342 -DE/DX = 0.0 ! ! A49 A(22,20,32) 108.3955 -DE/DX = 0.0 ! ! A50 A(1,21,20) 109.7589 -DE/DX = 0.0 ! ! A51 A(6,21,20) 138.6803 -DE/DX = 0.0 ! ! A52 A(4,23,24) 111.2805 -DE/DX = 0.0 ! ! A53 A(4,23,25) 111.1713 -DE/DX = 0.0 ! ! A54 A(4,23,26) 108.3708 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5748 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.7675 -DE/DX = 0.0 ! ! A57 A(25,23,26) 109.6423 -DE/DX = 0.0 ! ! A58 A(23,26,27) 108.1293 -DE/DX = 0.0 ! ! A59 A(23,26,28) 108.1427 -DE/DX = 0.0 ! ! A60 A(23,26,29) 114.1415 -DE/DX = 0.0 ! ! A61 A(27,26,28) 107.2291 -DE/DX = 0.0 ! ! A62 A(27,26,29) 109.3582 -DE/DX = 0.0 ! ! A63 A(28,26,29) 109.6059 -DE/DX = 0.0 ! ! A64 A(26,29,30) 110.5851 -DE/DX = 0.0 ! ! A65 A(26,29,31) 108.414 -DE/DX = 0.0 ! ! A66 A(26,29,32) 114.6467 -DE/DX = 0.0 ! ! A67 A(30,29,31) 106.5395 -DE/DX = 0.0 ! ! A68 A(30,29,32) 108.4049 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.9145 -DE/DX = 0.0 ! ! A70 A(20,32,29) 115.5324 -DE/DX = 0.0 ! ! A71 A(20,32,33) 108.836 -DE/DX = 0.0 ! ! A72 A(20,32,34) 108.3263 -DE/DX = 0.0 ! ! A73 A(29,32,33) 108.1769 -DE/DX = 0.0 ! ! A74 A(29,32,34) 108.5293 -DE/DX = 0.0 ! ! A75 A(33,32,34) 107.1346 -DE/DX = 0.0 ! ! A76 A(5,34,32) 58.0902 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.2984 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -176.5867 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -154.2672 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 17.8477 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -49.3384 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 122.7766 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8472 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 176.9617 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) 153.7243 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -17.4668 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -22.4494 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -141.5633 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 98.2047 -DE/DX = 0.0 ! ! D14 D(6,1,11,12) 172.0401 -DE/DX = 0.0 ! ! D15 D(6,1,11,13) 52.9262 -DE/DX = 0.0 ! ! D16 D(6,1,11,14) -67.3058 -DE/DX = 0.0 ! ! D17 D(21,1,11,12) -130.1092 -DE/DX = 0.0 ! ! D18 D(21,1,11,13) 110.7769 -DE/DX = 0.0 ! ! D19 D(21,1,11,14) -9.4551 -DE/DX = 0.0 ! ! D20 D(2,1,21,20) -75.0354 -DE/DX = 0.0 ! ! D21 D(11,1,21,20) 47.1901 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.5536 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 172.1863 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -171.5907 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) 0.042 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -11.8445 -DE/DX = 0.0 ! ! D27 D(2,3,4,23) 152.2005 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 176.5528 -DE/DX = 0.0 ! ! D29 D(8,3,4,23) -19.4021 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 11.292 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -177.0917 -DE/DX = 0.0 ! ! D32 D(3,4,5,34) 102.7977 -DE/DX = 0.0 ! ! D33 D(23,4,5,6) -152.8146 -DE/DX = 0.0 ! ! D34 D(23,4,5,9) 18.8017 -DE/DX = 0.0 ! ! D35 D(23,4,5,34) -61.3089 -DE/DX = 0.0 ! ! D36 D(3,4,23,24) 145.0666 -DE/DX = 0.0 ! ! D37 D(3,4,23,25) 25.1758 -DE/DX = 0.0 ! ! D38 D(3,4,23,26) -95.3851 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -50.9064 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) -170.7972 -DE/DX = 0.0 ! ! D41 D(5,4,23,26) 68.6419 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 0.5489 -DE/DX = 0.0 ! ! D43 D(4,5,6,10) 171.7426 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 83.8071 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) -171.074 -DE/DX = 0.0 ! ! D46 D(9,5,6,10) 0.1196 -DE/DX = 0.0 ! ! D47 D(9,5,6,21) -87.8159 -DE/DX = 0.0 ! ! D48 D(34,5,6,1) -78.741 -DE/DX = 0.0 ! ! D49 D(34,5,6,10) 92.4527 -DE/DX = 0.0 ! ! D50 D(34,5,6,21) 4.5172 -DE/DX = 0.0 ! ! D51 D(4,5,34,32) -58.6149 -DE/DX = 0.0 ! ! D52 D(6,5,34,32) 60.4238 -DE/DX = 0.0 ! ! D53 D(9,5,34,32) -179.822 -DE/DX = 0.0 ! ! D54 D(5,6,21,20) -138.0664 -DE/DX = 0.0 ! ! D55 D(10,6,21,20) 102.5238 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) 78.9923 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) -165.5397 -DE/DX = 0.0 ! ! D58 D(1,11,14,17) -43.6625 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -159.557 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -44.0891 -DE/DX = 0.0 ! ! D61 D(12,11,14,17) 77.7881 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) -42.777 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) 72.691 -DE/DX = 0.0 ! ! D64 D(13,11,14,17) -165.4319 -DE/DX = 0.0 ! ! D65 D(11,14,17,18) -17.4896 -DE/DX = 0.0 ! ! D66 D(11,14,17,19) -134.363 -DE/DX = 0.0 ! ! D67 D(11,14,17,20) 105.0788 -DE/DX = 0.0 ! ! D68 D(15,14,17,18) -139.6417 -DE/DX = 0.0 ! ! D69 D(15,14,17,19) 103.4849 -DE/DX = 0.0 ! ! D70 D(15,14,17,20) -17.0733 -DE/DX = 0.0 ! ! D71 D(16,14,17,18) 103.6032 -DE/DX = 0.0 ! ! D72 D(16,14,17,19) -13.2702 -DE/DX = 0.0 ! ! D73 D(16,14,17,20) -133.8284 -DE/DX = 0.0 ! ! D74 D(14,17,20,21) -50.3663 -DE/DX = 0.0 ! ! D75 D(14,17,20,22) 65.9807 -DE/DX = 0.0 ! ! D76 D(14,17,20,32) -173.0719 -DE/DX = 0.0 ! ! D77 D(18,17,20,21) 72.5615 -DE/DX = 0.0 ! ! D78 D(18,17,20,22) -171.0915 -DE/DX = 0.0 ! ! D79 D(18,17,20,32) -50.1441 -DE/DX = 0.0 ! ! D80 D(19,17,20,21) -171.1117 -DE/DX = 0.0 ! ! D81 D(19,17,20,22) -54.7647 -DE/DX = 0.0 ! ! D82 D(19,17,20,32) 66.1826 -DE/DX = 0.0 ! ! D83 D(17,20,21,1) -8.5754 -DE/DX = 0.0 ! ! D84 D(17,20,21,6) 0.6118 -DE/DX = 0.0 ! ! D85 D(22,20,21,1) -125.6558 -DE/DX = 0.0 ! ! D86 D(22,20,21,6) -116.4687 -DE/DX = 0.0 ! ! D87 D(32,20,21,1) 117.2778 -DE/DX = 0.0 ! ! D88 D(32,20,21,6) 126.4649 -DE/DX = 0.0 ! ! D89 D(17,20,32,29) 84.0443 -DE/DX = 0.0 ! ! D90 D(17,20,32,33) -37.8412 -DE/DX = 0.0 ! ! D91 D(17,20,32,34) -154.0032 -DE/DX = 0.0 ! ! D92 D(21,20,32,29) -38.8949 -DE/DX = 0.0 ! ! D93 D(21,20,32,33) -160.7803 -DE/DX = 0.0 ! ! D94 D(21,20,32,34) 83.0577 -DE/DX = 0.0 ! ! D95 D(22,20,32,29) -155.1073 -DE/DX = 0.0 ! ! D96 D(22,20,32,33) 83.0072 -DE/DX = 0.0 ! ! D97 D(22,20,32,34) -33.1548 -DE/DX = 0.0 ! ! D98 D(4,23,26,27) -179.0791 -DE/DX = 0.0 ! ! D99 D(4,23,26,28) -63.2775 -DE/DX = 0.0 ! ! D100 D(4,23,26,29) 58.9856 -DE/DX = 0.0 ! ! D101 D(24,23,26,27) -57.9653 -DE/DX = 0.0 ! ! D102 D(24,23,26,28) 57.8363 -DE/DX = 0.0 ! ! D103 D(24,23,26,29) -179.9006 -DE/DX = 0.0 ! ! D104 D(25,23,26,27) 59.4146 -DE/DX = 0.0 ! ! D105 D(25,23,26,28) 175.2162 -DE/DX = 0.0 ! ! D106 D(25,23,26,29) -62.5207 -DE/DX = 0.0 ! ! D107 D(23,26,29,30) -12.1076 -DE/DX = 0.0 ! ! D108 D(23,26,29,31) 104.3505 -DE/DX = 0.0 ! ! D109 D(23,26,29,32) -135.0225 -DE/DX = 0.0 ! ! D110 D(27,26,29,30) -133.3649 -DE/DX = 0.0 ! ! D111 D(27,26,29,31) -16.9068 -DE/DX = 0.0 ! ! D112 D(27,26,29,32) 103.7201 -DE/DX = 0.0 ! ! D113 D(28,26,29,30) 109.3506 -DE/DX = 0.0 ! ! D114 D(28,26,29,31) -134.1913 -DE/DX = 0.0 ! ! D115 D(28,26,29,32) -13.5643 -DE/DX = 0.0 ! ! D116 D(26,29,32,20) 74.0241 -DE/DX = 0.0 ! ! D117 D(26,29,32,33) -163.7383 -DE/DX = 0.0 ! ! D118 D(26,29,32,34) -47.8198 -DE/DX = 0.0 ! ! D119 D(30,29,32,20) -50.0572 -DE/DX = 0.0 ! ! D120 D(30,29,32,33) 72.1805 -DE/DX = 0.0 ! ! D121 D(30,29,32,34) -171.901 -DE/DX = 0.0 ! ! D122 D(31,29,32,20) -165.0736 -DE/DX = 0.0 ! ! D123 D(31,29,32,33) -42.836 -DE/DX = 0.0 ! ! D124 D(31,29,32,34) 73.0825 -DE/DX = 0.0 ! ! D125 D(20,32,34,5) -59.9514 -DE/DX = 0.0 ! ! D126 D(29,32,34,5) 66.1978 -DE/DX = 0.0 ! ! D127 D(33,32,34,5) -177.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 34 2.660 Angstoms. Leave Link 103 at Tue May 4 18:38:15 2010, MaxMem= 117964800 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 0.047198 -3.256085 -0.211184 2 6 0 1.302752 -3.102788 0.397504 3 6 0 1.966562 -1.879790 0.323855 4 6 0 1.371823 -0.800369 -0.349517 5 6 0 0.240691 -1.032377 -1.149440 6 6 0 -0.417023 -2.259281 -1.085042 7 1 0 1.694752 -3.883534 1.025657 8 1 0 2.865639 -1.727393 0.895340 9 1 0 -0.195191 -0.222106 -1.707036 10 1 0 -1.355503 -2.389705 -1.594642 11 6 0 -0.891376 -4.267903 0.301446 12 1 0 -0.341367 -5.068406 0.864120 13 1 0 -1.445039 -4.769583 -0.536070 14 6 0 -1.909874 -3.602042 1.233359 15 1 0 -2.686439 -3.095557 0.600811 16 1 0 -2.428325 -4.416350 1.804939 17 6 0 -1.331890 -2.594368 2.219340 18 1 0 -0.223339 -2.738282 2.313309 19 1 0 -1.771929 -2.784788 3.234328 20 6 0 -1.624972 -1.156002 1.826302 21 1 0 -1.336948 -0.995319 0.753513 22 1 0 -2.734039 -0.991352 1.897939 23 6 0 1.699335 0.579203 0.052326 24 1 0 1.717314 1.267838 -0.833177 25 1 0 2.707093 0.630130 0.541356 26 6 0 0.624902 1.064932 1.033530 27 1 0 0.868589 2.120257 1.323372 28 1 0 -0.358296 1.087368 0.492278 29 6 0 0.497693 0.214347 2.287624 30 1 0 1.064974 -0.746572 2.171721 31 1 0 0.975629 0.766994 3.141335 32 6 0 -0.930034 -0.116725 2.686290 33 1 0 -0.922678 -0.473428 3.751241 34 1 0 -1.536735 0.828039 2.657951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403715 0.000000 3 C 2.421655 1.393483 0.000000 4 C 2.793619 2.421558 1.404383 0.000000 5 C 2.421289 2.794210 2.422258 1.404693 0.000000 6 C 1.404545 2.422204 2.794724 2.422683 1.393567 7 H 2.153579 1.076013 2.140420 3.391356 3.869681 8 H 3.391888 2.140600 1.076178 2.154189 3.399194 9 H 3.391364 3.869270 3.397883 2.152389 1.075847 10 H 2.152241 3.397565 3.869982 3.393322 2.142050 11 C 1.472239 2.486145 3.724432 4.191612 3.722267 12 H 2.142842 2.604709 3.973122 4.756477 4.547829 13 H 2.150116 3.346658 4.552955 4.870747 4.145433 14 C 2.456934 3.356914 4.338215 4.596129 4.111671 15 H 2.856200 3.994375 4.817179 4.758203 3.985998 16 H 3.396937 4.198482 5.286093 5.670813 5.225253 17 C 2.871794 3.243288 3.870824 4.138541 4.032556 18 H 2.591211 2.476313 3.080683 3.659329 3.887938 19 H 3.924652 4.195516 4.823504 5.163820 5.132153 20 C 3.370141 3.795129 3.959840 3.720409 3.514402 21 H 2.820915 3.396496 3.446749 2.931232 2.472155 22 H 4.160853 4.796368 5.036141 4.684617 4.258782 23 C 4.184307 3.719340 2.488330 1.473757 2.483762 24 H 4.862308 4.559474 3.362797 2.151922 2.751622 25 H 4.769070 3.990934 2.625908 2.150100 3.421383 26 C 4.533679 4.270118 3.312866 2.439274 3.051505 27 H 5.651070 5.322211 4.266726 3.403212 4.055632 28 H 4.418695 4.508378 3.773242 2.695456 2.747243 29 C 4.300103 3.901802 3.224806 2.957746 3.665212 30 H 3.607182 2.959078 2.347691 2.540412 3.433837 31 H 5.318509 4.755085 3.990690 3.847030 4.710479 32 C 4.382456 4.374980 4.132768 3.870664 4.113616 33 H 4.938082 4.807663 4.698142 4.710397 5.067793 34 H 5.236493 5.350114 5.005341 4.489576 4.595282 6 7 8 9 10 6 C 0.000000 7 H 3.398948 0.000000 8 H 3.870490 2.457011 0.000000 9 H 2.141534 4.944244 4.290330 0.000000 10 H 1.075847 4.289703 4.945372 2.461187 0.000000 11 C 2.486347 2.712983 4.574064 4.570246 2.708910 12 H 3.419962 2.361312 4.631223 5.488063 3.774841 13 H 2.767634 3.616955 5.466790 4.859303 2.606225 14 C 3.067017 3.621562 5.141409 4.796876 3.126447 15 H 2.948170 4.471715 5.725748 4.448505 2.662636 16 H 4.129197 4.229768 6.006988 5.908683 4.100657 17 C 3.445026 3.499627 4.485964 4.726112 3.819542 18 H 3.437404 2.578512 3.546028 4.742900 4.083550 19 H 4.557289 4.254803 5.300564 5.785370 4.862967 20 C 3.339504 4.370473 4.621555 3.924399 3.646572 21 H 2.413327 4.196076 4.268230 2.820597 2.731023 22 H 3.984267 5.360950 5.736145 4.475861 4.006729 23 C 3.718813 4.567649 2.718699 2.706784 4.567160 24 H 4.130302 5.476532 3.643876 2.577059 4.837318 25 H 4.555653 4.651081 2.389218 3.768929 5.494232 26 C 4.077297 5.062802 3.582887 3.136833 4.771143 27 H 5.160776 6.067675 4.356125 3.975130 5.813875 28 H 3.700196 5.404569 4.298732 2.564821 4.176085 29 C 4.281403 4.451757 3.363923 4.077730 5.028658 30 H 3.884728 3.398620 2.415275 4.111914 4.769076 31 H 5.381457 5.159520 3.852090 5.084863 6.150479 32 C 4.367685 4.882219 4.495430 4.455604 4.865576 33 H 5.180211 5.090047 4.907132 5.512276 5.695429 34 H 4.979488 5.941870 5.386830 4.685686 5.335848 11 12 13 14 15 11 C 0.000000 12 H 1.122460 0.000000 13 H 1.122346 1.807739 0.000000 14 C 1.532700 2.178710 2.170277 0.000000 15 H 2.164778 3.075846 2.374013 1.122362 0.000000 16 H 2.155165 2.380275 2.563581 1.121870 1.805835 17 C 2.583231 2.989753 3.512356 1.523689 2.169245 18 H 2.614116 2.746554 3.706439 2.181003 3.021118 19 H 3.402469 3.588775 4.273426 2.165828 2.805052 20 C 3.542213 4.228515 4.321011 2.532955 2.527926 21 H 3.333572 4.194455 3.989959 2.711733 2.501088 22 H 4.084113 4.839012 4.675570 2.817200 2.472344 23 C 5.501662 6.059618 6.232400 5.648366 5.748018 24 H 6.223910 6.875098 6.821964 6.414264 6.363063 25 H 6.082538 6.470750 6.896228 6.301313 6.555492 26 C 5.592332 6.211297 6.386694 5.314665 5.334969 27 H 6.704505 7.304230 7.502019 6.361813 6.353348 28 H 5.385120 6.167018 6.045030 4.994713 4.788412 29 C 5.095584 5.535148 6.048720 4.633862 4.892800 30 H 4.441284 4.729256 5.460487 4.228942 4.696657 31 H 6.074608 6.400944 7.073657 5.572699 5.897822 32 C 4.787614 5.309047 5.683126 3.901094 4.038269 33 H 5.128362 5.457767 6.091867 4.135518 4.462244 34 H 5.651392 6.278121 6.445429 4.668438 4.576926 16 17 18 19 20 16 H 0.000000 17 C 2.166451 0.000000 18 H 2.817146 1.121797 0.000000 19 H 2.266275 1.122539 1.802379 0.000000 20 C 3.357930 1.519629 2.169184 2.158026 0.000000 21 H 3.741664 2.169247 2.590561 3.089635 1.122342 22 H 3.439872 2.153829 3.086732 2.434749 1.123508 23 C 6.713030 4.894470 4.451340 5.787162 4.148367 24 H 7.513718 5.790694 5.451193 6.718867 4.911079 25 H 7.310001 5.433821 4.803484 6.243028 4.858822 26 C 6.321528 4.315746 4.101437 5.040699 3.259290 27 H 7.336809 5.279447 5.077173 5.889274 4.147850 28 H 6.024865 4.181604 4.239100 4.950837 2.901172 29 C 5.498901 3.352748 3.039501 3.878432 2.568342 30 H 5.079856 3.026810 2.376280 3.651229 2.742765 31 H 6.343493 4.180129 3.796066 4.491422 3.491469 32 C 4.637718 2.553086 2.740638 2.850911 1.517437 33 H 4.647762 2.648125 2.772416 2.516110 2.159749 34 H 5.387595 3.456475 3.816076 3.666067 2.153102 21 22 23 24 25 21 H 0.000000 22 H 1.805987 0.000000 23 C 3.491390 5.052498 0.000000 24 H 4.119221 5.690121 1.121898 0.000000 25 H 4.363642 5.837418 1.121303 1.809883 0.000000 26 C 2.858654 4.032120 1.533982 2.172355 2.183302 27 H 3.859527 4.794910 2.163456 2.469343 2.492413 28 H 2.315943 3.455592 2.164633 2.469323 3.099692 29 C 2.680055 3.471261 2.563907 3.512366 2.846714 30 H 2.800432 3.816723 2.579134 3.675977 2.692574 31 H 3.762373 4.289458 3.178206 4.074025 3.126754 32 C 2.161743 2.154275 3.786247 4.616504 4.288034 33 H 3.070889 2.642726 4.654563 5.569421 4.969552 34 H 2.644132 2.306803 4.162133 4.792727 4.746496 26 27 28 29 30 26 C 0.000000 27 H 1.121205 0.000000 28 H 1.122558 1.806329 0.000000 29 C 1.520667 2.167911 2.172130 0.000000 30 H 2.184191 2.996159 2.865234 1.121876 0.000000 31 H 2.157456 2.268869 2.983202 1.123683 1.799727 32 C 2.558467 3.177527 2.567179 1.518864 2.154425 33 H 3.485328 3.978742 3.657246 2.152362 2.553479 34 H 2.714321 3.039163 2.479135 2.157002 3.079726 31 32 33 34 31 H 0.000000 32 C 2.149320 0.000000 33 H 2.348234 1.123126 0.000000 34 H 2.559172 1.123151 1.807254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9800489 0.6976556 0.5052655 Leave Link 202 at Tue May 4 18:38:16 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-1-5-9\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\MVACHE R\04-May-2010\0\\#p opt freq oniom(casscf(6,6)/6-31g(d):am1) nosymm gu ess=input geom=connectivity pop=full\\orbitals_flat\\0,1\C,0.047198201 9,-3.2560848964,-0.2111843733\C,1.3027518152,-3.1027882566,0.397503868 6\C,1.9665622411,-1.8797896248,0.323854583\C,1.3718230015,-0.800368894 3,-0.3495167247\C,0.2406913553,-1.0323770852,-1.1494395734\C,-0.417023 4907,-2.259281088,-1.0850419439\H,1.6947521245,-3.883534275,1.02565688 11\H,2.8656390059,-1.7273934725,0.8953403631\H,-0.1951911314,-0.222105 8344,-1.7070355818\H,-1.3555030513,-2.3897045611,-1.5946416455\C,-0.89 13759146,-4.2679027772,0.3014464622\H,-0.3413669349,-5.0684062495,0.86 41198579\H,-1.4450390153,-4.7695827354,-0.5360702962\C,-1.9098742699,- 3.6020417159,1.2333585445\H,-2.6864388467,-3.0955568598,0.600811263\H, -2.4283246055,-4.41634957,1.8049390806\C,-1.3318904353,-2.5943684044,2 .2193396574\H,-0.2233391018,-2.7382822869,2.3133087707\H,-1.7719288141 ,-2.784787751,3.2343275763\C,-1.6249722698,-1.1560023989,1.8263016489\ H,-1.3369482989,-0.9953193161,0.753513297\H,-2.7340390199,-0.991351834 6,1.8979393866\C,1.6993350618,0.5792032361,0.0523259867\H,1.7173135049 ,1.2678376168,-0.8331767862\H,2.7070934795,0.6301304072,0.5413561742\C ,0.6249019799,1.064932194,1.0335301572\H,0.8685894422,2.1202565774,1.3 233722016\H,-0.3582961378,1.0873680331,0.4922782303\C,0.4976928923,0.2 143467189,2.28762392\H,1.0649742699,-0.7465722186,2.1717213026\H,0.975 6289319,0.766994107,3.1413348527\C,-0.9300344334,-0.1167245627,2.68628 96689\H,-0.9226782236,-0.4734280214,3.751240945\H,-1.5367352227,0.8280 394902,2.657951325\\Version=EM64L-GDVRevH.01\HF=0.0520344\RMSD=7.163e- 09\RMSF=1.003e-05\Dipole=-0.1638728,0.0919897,0.2154382\PG=C01 [X(C14H 20)]\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Leave Link 9999 at Tue May 4 18:38:16 2010, MaxMem= 117964800 cpu: 0.1 Job cpu time: 0 days 0 hours 41 minutes 16.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian DV at Tue May 4 18:38:16 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk ONIOM(CASSCF/6-31G(d): AM1) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1,52=2/1,3; 2/12=2,15=1,40=1/2; 1/10=4,30=1,38=1,46=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=-2,135=40/1,2,3; 4/5=101,17=6,18=6,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,46=1,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,70=2,71=2,116=201/1,2,3; 4/5=101,17=6,18=6/1,5; 5/5=2,17=1000200,98=1/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,31=1/3; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,46=1,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=-2,135=40/1,2,3; 4/5=101,17=6,18=6,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1/1; 7/7=1,10=1,25=1,30=1,33=-1/1,2,3,16; 1/10=4,30=1,46=1,52=2,53=3016/20; 7/8=1,9=1,25=1,44=-1/16; 1/10=4,30=1,46=1,52=2/3; 99//99; Leave Link 1 at Tue May 4 18:38:16 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------- orbitals_flat ------------- Redundant internal coordinates taken from checkpoint file: /work/mvacher/gdv/OniomCI/s0_oniom_cas_631gd_am1.chk 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,0,0.0471982019,-3.2560848964,-0.2111843733 C,0,1.3027518152,-3.1027882566,0.3975038686 C,0,1.9665622411,-1.8797896248,0.323854583 C,0,1.3718230015,-0.8003688943,-0.3495167247 C,0,0.2406913553,-1.0323770852,-1.1494395734 C,0,-0.4170234907,-2.259281088,-1.0850419439 H,0,1.6947521245,-3.883534275,1.0256568811 H,0,2.8656390059,-1.7273934725,0.8953403631 H,0,-0.1951911314,-0.2221058344,-1.7070355818 H,0,-1.3555030513,-2.3897045611,-1.5946416455 C,0,-0.8913759146,-4.2679027772,0.3014464622 H,0,-0.3413669349,-5.0684062495,0.8641198579 H,0,-1.4450390153,-4.7695827354,-0.5360702962 C,0,-1.9098742699,-3.6020417159,1.2333585445 H,0,-2.6864388467,-3.0955568598,0.600811263 H,0,-2.4283246055,-4.41634957,1.8049390806 C,0,-1.3318904353,-2.5943684044,2.2193396574 H,0,-0.2233391018,-2.7382822869,2.3133087707 H,0,-1.7719288141,-2.784787751,3.2343275763 C,0,-1.6249722698,-1.1560023989,1.8263016489 H,0,-1.3369482989,-0.9953193161,0.753513297 H,0,-2.7340390199,-0.9913518346,1.8979393866 C,0,1.6993350618,0.5792032361,0.0523259867 H,0,1.7173135049,1.2678376168,-0.8331767862 H,0,2.7070934795,0.6301304072,0.5413561742 C,0,0.6249019799,1.064932194,1.0335301572 H,0,0.8685894422,2.1202565774,1.3233722016 H,0,-0.3582961378,1.0873680331,0.4922782303 C,0,0.4976928923,0.2143467189,2.28762392 H,0,1.0649742699,-0.7465722186,2.1717213026 H,0,0.9756289319,0.766994107,3.1413348527 C,0,-0.9300344334,-0.1167245627,2.6862896689 H,0,-0.9226782236,-0.4734280214,3.751240945 H,0,-1.5367352227,0.8280394902,2.657951325 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 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= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 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 21 22 23 24 25 26 27 28 29 30 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= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue May 4 18:38:16 2010, MaxMem= 117964800 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) 1.4037 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4045 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4722 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8209 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4044 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0762 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4047 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.4738 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(5,34) 4.5953 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,21) 2.4133 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1225 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1223 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5327 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1219 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.5237 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.1218 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1225 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.5196 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.1223 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.1235 calculate D2E/DX2 analytically ! ! R27 R(20,32) 1.5174 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.1219 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.1213 calculate D2E/DX2 analytically ! ! R30 R(23,26) 1.534 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.1212 calculate D2E/DX2 analytically ! ! R32 R(26,28) 1.1226 calculate D2E/DX2 analytically ! ! R33 R(26,29) 1.5207 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.1219 calculate D2E/DX2 analytically ! ! R35 R(29,31) 1.1237 calculate D2E/DX2 analytically ! ! R36 R(29,32) 1.5189 calculate D2E/DX2 analytically ! ! R37 R(32,33) 1.1231 calculate D2E/DX2 analytically ! ! R38 R(32,34) 1.1232 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2033 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.6231 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 101.7164 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 119.5827 calculate D2E/DX2 analytically ! ! A5 A(11,1,21) 96.829 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 119.9349 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.9839 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 119.6124 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 119.8796 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 119.6165 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.9718 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.1509 calculate D2E/DX2 analytically ! ! A13 A(3,4,23) 119.646 calculate D2E/DX2 analytically ! ! A14 A(5,4,23) 119.264 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 119.9437 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 119.8018 calculate D2E/DX2 analytically ! ! A17 A(4,5,34) 76.8661 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.723 calculate D2E/DX2 analytically ! ! A19 A(6,5,34) 97.793 calculate D2E/DX2 analytically ! ! A20 A(9,5,34) 88.1546 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 119.8402 calculate D2E/DX2 analytically ! ! A22 A(1,6,10) 119.8004 calculate D2E/DX2 analytically ! ! A23 A(5,6,10) 119.7717 calculate D2E/DX2 analytically ! ! A24 A(5,6,21) 75.7594 calculate D2E/DX2 analytically ! ! A25 A(10,6,21) 95.2694 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 110.628 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 111.2146 calculate D2E/DX2 analytically ! ! A28 A(1,11,14) 109.6805 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.2782 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.3081 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.6688 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 108.2494 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 107.5499 calculate D2E/DX2 analytically ! ! A34 A(11,14,17) 115.3844 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.1541 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.191 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.0044 calculate D2E/DX2 analytically ! ! A38 A(14,17,18) 110.134 calculate D2E/DX2 analytically ! ! A39 A(14,17,19) 108.9182 calculate D2E/DX2 analytically ! ! A40 A(14,17,20) 112.6714 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 106.8503 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 109.4923 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.5915 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.4655 calculate D2E/DX2 analytically ! ! A45 A(17,20,22) 108.2164 calculate D2E/DX2 analytically ! ! A46 A(17,20,32) 114.416 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 107.0553 calculate D2E/DX2 analytically ! ! A48 A(21,20,32) 109.0342 calculate D2E/DX2 analytically ! ! A49 A(22,20,32) 108.3955 calculate D2E/DX2 analytically ! ! A50 A(1,21,20) 109.7589 calculate D2E/DX2 analytically ! ! A51 A(6,21,20) 138.6803 calculate D2E/DX2 analytically ! ! A52 A(4,23,24) 111.2805 calculate D2E/DX2 analytically ! ! A53 A(4,23,25) 111.1713 calculate D2E/DX2 analytically ! ! A54 A(4,23,26) 108.3708 calculate D2E/DX2 analytically ! ! A55 A(24,23,25) 107.5748 calculate D2E/DX2 analytically ! ! A56 A(24,23,26) 108.7675 calculate D2E/DX2 analytically ! ! A57 A(25,23,26) 109.6423 calculate D2E/DX2 analytically ! ! A58 A(23,26,27) 108.1293 calculate D2E/DX2 analytically ! ! A59 A(23,26,28) 108.1427 calculate D2E/DX2 analytically ! ! A60 A(23,26,29) 114.1415 calculate D2E/DX2 analytically ! ! A61 A(27,26,28) 107.2291 calculate D2E/DX2 analytically ! ! A62 A(27,26,29) 109.3582 calculate D2E/DX2 analytically ! ! A63 A(28,26,29) 109.6059 calculate D2E/DX2 analytically ! ! A64 A(26,29,30) 110.5851 calculate D2E/DX2 analytically ! ! A65 A(26,29,31) 108.414 calculate D2E/DX2 analytically ! ! A66 A(26,29,32) 114.6467 calculate D2E/DX2 analytically ! ! A67 A(30,29,31) 106.5395 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 108.4049 calculate D2E/DX2 analytically ! ! A69 A(31,29,32) 107.9145 calculate D2E/DX2 analytically ! ! A70 A(20,32,29) 115.5324 calculate D2E/DX2 analytically ! ! A71 A(20,32,33) 108.836 calculate D2E/DX2 analytically ! ! A72 A(20,32,34) 108.3263 calculate D2E/DX2 analytically ! ! A73 A(29,32,33) 108.1769 calculate D2E/DX2 analytically ! ! A74 A(29,32,34) 108.5293 calculate D2E/DX2 analytically ! ! A75 A(33,32,34) 107.1346 calculate D2E/DX2 analytically ! ! A76 A(5,34,32) 58.0902 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 11.2984 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -176.5867 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -154.2672 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 17.8477 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -49.3384 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) 122.7766 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.8472 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 176.9617 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) 153.7243 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) -17.4668 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -22.4494 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -141.5633 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,14) 98.2047 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,12) 172.0401 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,13) 52.9262 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,14) -67.3058 calculate D2E/DX2 analytically ! ! D17 D(21,1,11,12) -130.1092 calculate D2E/DX2 analytically ! ! D18 D(21,1,11,13) 110.7769 calculate D2E/DX2 analytically ! ! D19 D(21,1,11,14) -9.4551 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,20) -75.0354 calculate D2E/DX2 analytically ! ! D21 D(11,1,21,20) 47.1901 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.5536 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 172.1863 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -171.5907 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,8) 0.042 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -11.8445 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,23) 152.2005 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 176.5528 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,23) -19.4021 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 11.292 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -177.0917 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,34) 102.7977 calculate D2E/DX2 analytically ! ! D33 D(23,4,5,6) -152.8146 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,9) 18.8017 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,34) -61.3089 calculate D2E/DX2 analytically ! ! D36 D(3,4,23,24) 145.0666 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,25) 25.1758 calculate D2E/DX2 analytically ! ! D38 D(3,4,23,26) -95.3851 calculate D2E/DX2 analytically ! ! D39 D(5,4,23,24) -50.9064 calculate D2E/DX2 analytically ! ! D40 D(5,4,23,25) -170.7972 calculate D2E/DX2 analytically ! ! D41 D(5,4,23,26) 68.6419 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 0.5489 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,10) 171.7426 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,21) 83.8071 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) -171.074 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,10) 0.1196 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,21) -87.8159 calculate D2E/DX2 analytically ! ! D48 D(34,5,6,1) -78.741 calculate D2E/DX2 analytically ! ! D49 D(34,5,6,10) 92.4527 calculate D2E/DX2 analytically ! ! D50 D(34,5,6,21) 4.5172 calculate D2E/DX2 analytically ! ! D51 D(4,5,34,32) -58.6149 calculate D2E/DX2 analytically ! ! D52 D(6,5,34,32) 60.4238 calculate D2E/DX2 analytically ! ! D53 D(9,5,34,32) -179.822 calculate D2E/DX2 analytically ! ! D54 D(5,6,21,20) -138.0664 calculate D2E/DX2 analytically ! ! D55 D(10,6,21,20) 102.5238 calculate D2E/DX2 analytically ! ! D56 D(1,11,14,15) 78.9923 calculate D2E/DX2 analytically ! ! D57 D(1,11,14,16) -165.5397 calculate D2E/DX2 analytically ! ! D58 D(1,11,14,17) -43.6625 calculate D2E/DX2 analytically ! ! D59 D(12,11,14,15) -159.557 calculate D2E/DX2 analytically ! ! D60 D(12,11,14,16) -44.0891 calculate D2E/DX2 analytically ! ! D61 D(12,11,14,17) 77.7881 calculate D2E/DX2 analytically ! ! D62 D(13,11,14,15) -42.777 calculate D2E/DX2 analytically ! ! D63 D(13,11,14,16) 72.691 calculate D2E/DX2 analytically ! ! D64 D(13,11,14,17) -165.4319 calculate D2E/DX2 analytically ! ! D65 D(11,14,17,18) -17.4896 calculate D2E/DX2 analytically ! ! D66 D(11,14,17,19) -134.363 calculate D2E/DX2 analytically ! ! D67 D(11,14,17,20) 105.0788 calculate D2E/DX2 analytically ! ! D68 D(15,14,17,18) -139.6417 calculate D2E/DX2 analytically ! ! D69 D(15,14,17,19) 103.4849 calculate D2E/DX2 analytically ! ! D70 D(15,14,17,20) -17.0733 calculate D2E/DX2 analytically ! ! D71 D(16,14,17,18) 103.6032 calculate D2E/DX2 analytically ! ! D72 D(16,14,17,19) -13.2702 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,20) -133.8284 calculate D2E/DX2 analytically ! ! D74 D(14,17,20,21) -50.3663 calculate D2E/DX2 analytically ! ! D75 D(14,17,20,22) 65.9807 calculate D2E/DX2 analytically ! ! D76 D(14,17,20,32) -173.0719 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,21) 72.5615 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,22) -171.0915 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,32) -50.1441 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,21) -171.1117 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,22) -54.7647 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,32) 66.1826 calculate D2E/DX2 analytically ! ! D83 D(17,20,21,1) -8.5754 calculate D2E/DX2 analytically ! ! D84 D(17,20,21,6) 0.6118 calculate D2E/DX2 analytically ! ! D85 D(22,20,21,1) -125.6558 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,6) -116.4687 calculate D2E/DX2 analytically ! ! D87 D(32,20,21,1) 117.2778 calculate D2E/DX2 analytically ! ! D88 D(32,20,21,6) 126.4649 calculate D2E/DX2 analytically ! ! D89 D(17,20,32,29) 84.0443 calculate D2E/DX2 analytically ! ! D90 D(17,20,32,33) -37.8412 calculate D2E/DX2 analytically ! ! D91 D(17,20,32,34) -154.0032 calculate D2E/DX2 analytically ! ! D92 D(21,20,32,29) -38.8949 calculate D2E/DX2 analytically ! ! D93 D(21,20,32,33) -160.7803 calculate D2E/DX2 analytically ! ! D94 D(21,20,32,34) 83.0577 calculate D2E/DX2 analytically ! ! D95 D(22,20,32,29) -155.1073 calculate D2E/DX2 analytically ! ! D96 D(22,20,32,33) 83.0072 calculate D2E/DX2 analytically ! ! D97 D(22,20,32,34) -33.1548 calculate D2E/DX2 analytically ! ! D98 D(4,23,26,27) -179.0791 calculate D2E/DX2 analytically ! ! D99 D(4,23,26,28) -63.2775 calculate D2E/DX2 analytically ! ! D100 D(4,23,26,29) 58.9856 calculate D2E/DX2 analytically ! ! D101 D(24,23,26,27) -57.9653 calculate D2E/DX2 analytically ! ! D102 D(24,23,26,28) 57.8363 calculate D2E/DX2 analytically ! ! D103 D(24,23,26,29) -179.9006 calculate D2E/DX2 analytically ! ! D104 D(25,23,26,27) 59.4146 calculate D2E/DX2 analytically ! ! D105 D(25,23,26,28) 175.2162 calculate D2E/DX2 analytically ! ! D106 D(25,23,26,29) -62.5207 calculate D2E/DX2 analytically ! ! D107 D(23,26,29,30) -12.1076 calculate D2E/DX2 analytically ! ! D108 D(23,26,29,31) 104.3505 calculate D2E/DX2 analytically ! ! D109 D(23,26,29,32) -135.0225 calculate D2E/DX2 analytically ! ! D110 D(27,26,29,30) -133.3649 calculate D2E/DX2 analytically ! ! D111 D(27,26,29,31) -16.9068 calculate D2E/DX2 analytically ! ! D112 D(27,26,29,32) 103.7201 calculate D2E/DX2 analytically ! ! D113 D(28,26,29,30) 109.3506 calculate D2E/DX2 analytically ! ! D114 D(28,26,29,31) -134.1913 calculate D2E/DX2 analytically ! ! D115 D(28,26,29,32) -13.5643 calculate D2E/DX2 analytically ! ! D116 D(26,29,32,20) 74.0241 calculate D2E/DX2 analytically ! ! D117 D(26,29,32,33) -163.7383 calculate D2E/DX2 analytically ! ! D118 D(26,29,32,34) -47.8198 calculate D2E/DX2 analytically ! ! D119 D(30,29,32,20) -50.0572 calculate D2E/DX2 analytically ! ! D120 D(30,29,32,33) 72.1805 calculate D2E/DX2 analytically ! ! D121 D(30,29,32,34) -171.901 calculate D2E/DX2 analytically ! ! D122 D(31,29,32,20) -165.0736 calculate D2E/DX2 analytically ! ! D123 D(31,29,32,33) -42.836 calculate D2E/DX2 analytically ! ! D124 D(31,29,32,34) 73.0825 calculate D2E/DX2 analytically ! ! D125 D(20,32,34,5) -59.9514 calculate D2E/DX2 analytically ! ! D126 D(29,32,34,5) 66.1978 calculate D2E/DX2 analytically ! ! D127 D(33,32,34,5) -177.2111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue May 4 18:38:16 2010, MaxMem= 117964800 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 0.047198 -3.256085 -0.211184 2 6 0 1.302752 -3.102788 0.397504 3 6 0 1.966562 -1.879790 0.323855 4 6 0 1.371823 -0.800369 -0.349517 5 6 0 0.240691 -1.032377 -1.149440 6 6 0 -0.417023 -2.259281 -1.085042 7 1 0 1.694752 -3.883534 1.025657 8 1 0 2.865639 -1.727393 0.895340 9 1 0 -0.195191 -0.222106 -1.707036 10 1 0 -1.355503 -2.389705 -1.594642 11 6 0 -0.891376 -4.267903 0.301446 12 1 0 -0.341367 -5.068406 0.864120 13 1 0 -1.445039 -4.769583 -0.536070 14 6 0 -1.909874 -3.602042 1.233359 15 1 0 -2.686439 -3.095557 0.600811 16 1 0 -2.428325 -4.416350 1.804939 17 6 0 -1.331890 -2.594368 2.219340 18 1 0 -0.223339 -2.738282 2.313309 19 1 0 -1.771929 -2.784788 3.234328 20 6 0 -1.624972 -1.156002 1.826302 21 1 0 -1.336948 -0.995319 0.753513 22 1 0 -2.734039 -0.991352 1.897939 23 6 0 1.699335 0.579203 0.052326 24 1 0 1.717314 1.267838 -0.833177 25 1 0 2.707093 0.630130 0.541356 26 6 0 0.624902 1.064932 1.033530 27 1 0 0.868589 2.120257 1.323372 28 1 0 -0.358296 1.087368 0.492278 29 6 0 0.497693 0.214347 2.287624 30 1 0 1.064974 -0.746572 2.171721 31 1 0 0.975629 0.766994 3.141335 32 6 0 -0.930034 -0.116725 2.686290 33 1 0 -0.922678 -0.473428 3.751241 34 1 0 -1.536735 0.828039 2.657951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403715 0.000000 3 C 2.421655 1.393483 0.000000 4 C 2.793619 2.421558 1.404383 0.000000 5 C 2.421289 2.794210 2.422258 1.404693 0.000000 6 C 1.404545 2.422204 2.794724 2.422683 1.393567 7 H 2.153579 1.076013 2.140420 3.391356 3.869681 8 H 3.391888 2.140600 1.076178 2.154189 3.399194 9 H 3.391364 3.869270 3.397883 2.152389 1.075847 10 H 2.152241 3.397565 3.869982 3.393322 2.142050 11 C 1.472239 2.486145 3.724432 4.191612 3.722267 12 H 2.142842 2.604709 3.973122 4.756477 4.547829 13 H 2.150116 3.346658 4.552955 4.870747 4.145433 14 C 2.456934 3.356914 4.338215 4.596129 4.111671 15 H 2.856200 3.994375 4.817179 4.758203 3.985998 16 H 3.396937 4.198482 5.286093 5.670813 5.225253 17 C 2.871794 3.243288 3.870824 4.138541 4.032556 18 H 2.591211 2.476313 3.080683 3.659329 3.887938 19 H 3.924652 4.195516 4.823504 5.163820 5.132153 20 C 3.370141 3.795129 3.959840 3.720409 3.514402 21 H 2.820915 3.396496 3.446749 2.931232 2.472155 22 H 4.160853 4.796368 5.036141 4.684617 4.258782 23 C 4.184307 3.719340 2.488330 1.473757 2.483762 24 H 4.862308 4.559474 3.362797 2.151922 2.751622 25 H 4.769070 3.990934 2.625908 2.150100 3.421383 26 C 4.533679 4.270118 3.312866 2.439274 3.051505 27 H 5.651070 5.322211 4.266726 3.403212 4.055632 28 H 4.418695 4.508378 3.773242 2.695456 2.747243 29 C 4.300103 3.901802 3.224806 2.957746 3.665212 30 H 3.607182 2.959078 2.347691 2.540412 3.433837 31 H 5.318509 4.755085 3.990690 3.847030 4.710479 32 C 4.382456 4.374980 4.132768 3.870664 4.113616 33 H 4.938082 4.807663 4.698142 4.710397 5.067793 34 H 5.236493 5.350114 5.005341 4.489576 4.595282 6 7 8 9 10 6 C 0.000000 7 H 3.398948 0.000000 8 H 3.870490 2.457011 0.000000 9 H 2.141534 4.944244 4.290330 0.000000 10 H 1.075847 4.289703 4.945372 2.461187 0.000000 11 C 2.486347 2.712983 4.574064 4.570246 2.708910 12 H 3.419962 2.361312 4.631223 5.488063 3.774841 13 H 2.767634 3.616955 5.466790 4.859303 2.606225 14 C 3.067017 3.621562 5.141409 4.796876 3.126447 15 H 2.948170 4.471715 5.725748 4.448505 2.662636 16 H 4.129197 4.229768 6.006988 5.908683 4.100657 17 C 3.445026 3.499627 4.485964 4.726112 3.819542 18 H 3.437404 2.578512 3.546028 4.742900 4.083550 19 H 4.557289 4.254803 5.300564 5.785370 4.862967 20 C 3.339504 4.370473 4.621555 3.924399 3.646572 21 H 2.413327 4.196076 4.268230 2.820597 2.731023 22 H 3.984267 5.360950 5.736145 4.475861 4.006729 23 C 3.718813 4.567649 2.718699 2.706784 4.567160 24 H 4.130302 5.476532 3.643876 2.577059 4.837318 25 H 4.555653 4.651081 2.389218 3.768929 5.494232 26 C 4.077297 5.062802 3.582887 3.136833 4.771143 27 H 5.160776 6.067675 4.356125 3.975130 5.813875 28 H 3.700196 5.404569 4.298732 2.564821 4.176085 29 C 4.281403 4.451757 3.363923 4.077730 5.028658 30 H 3.884728 3.398620 2.415275 4.111914 4.769076 31 H 5.381457 5.159520 3.852090 5.084863 6.150479 32 C 4.367685 4.882219 4.495430 4.455604 4.865576 33 H 5.180211 5.090047 4.907132 5.512276 5.695429 34 H 4.979488 5.941870 5.386830 4.685686 5.335848 11 12 13 14 15 11 C 0.000000 12 H 1.122460 0.000000 13 H 1.122346 1.807739 0.000000 14 C 1.532700 2.178710 2.170277 0.000000 15 H 2.164778 3.075846 2.374013 1.122362 0.000000 16 H 2.155165 2.380275 2.563581 1.121870 1.805835 17 C 2.583231 2.989753 3.512356 1.523689 2.169245 18 H 2.614116 2.746554 3.706439 2.181003 3.021118 19 H 3.402469 3.588775 4.273426 2.165828 2.805052 20 C 3.542213 4.228515 4.321011 2.532955 2.527926 21 H 3.333572 4.194455 3.989959 2.711733 2.501088 22 H 4.084113 4.839012 4.675570 2.817200 2.472344 23 C 5.501662 6.059618 6.232400 5.648366 5.748018 24 H 6.223910 6.875098 6.821964 6.414264 6.363063 25 H 6.082538 6.470750 6.896228 6.301313 6.555492 26 C 5.592332 6.211297 6.386694 5.314665 5.334969 27 H 6.704505 7.304230 7.502019 6.361813 6.353348 28 H 5.385120 6.167018 6.045030 4.994713 4.788412 29 C 5.095584 5.535148 6.048720 4.633862 4.892800 30 H 4.441284 4.729256 5.460487 4.228942 4.696657 31 H 6.074608 6.400944 7.073657 5.572699 5.897822 32 C 4.787614 5.309047 5.683126 3.901094 4.038269 33 H 5.128362 5.457767 6.091867 4.135518 4.462244 34 H 5.651392 6.278121 6.445429 4.668438 4.576926 16 17 18 19 20 16 H 0.000000 17 C 2.166451 0.000000 18 H 2.817146 1.121797 0.000000 19 H 2.266275 1.122539 1.802379 0.000000 20 C 3.357930 1.519629 2.169184 2.158026 0.000000 21 H 3.741664 2.169247 2.590561 3.089635 1.122342 22 H 3.439872 2.153829 3.086732 2.434749 1.123508 23 C 6.713030 4.894470 4.451340 5.787162 4.148367 24 H 7.513718 5.790694 5.451193 6.718867 4.911079 25 H 7.310001 5.433821 4.803484 6.243028 4.858822 26 C 6.321528 4.315746 4.101437 5.040699 3.259290 27 H 7.336809 5.279447 5.077173 5.889274 4.147850 28 H 6.024865 4.181604 4.239100 4.950837 2.901172 29 C 5.498901 3.352748 3.039501 3.878432 2.568342 30 H 5.079856 3.026810 2.376280 3.651229 2.742765 31 H 6.343493 4.180129 3.796066 4.491422 3.491469 32 C 4.637718 2.553086 2.740638 2.850911 1.517437 33 H 4.647762 2.648125 2.772416 2.516110 2.159749 34 H 5.387595 3.456475 3.816076 3.666067 2.153102 21 22 23 24 25 21 H 0.000000 22 H 1.805987 0.000000 23 C 3.491390 5.052498 0.000000 24 H 4.119221 5.690121 1.121898 0.000000 25 H 4.363642 5.837418 1.121303 1.809883 0.000000 26 C 2.858654 4.032120 1.533982 2.172355 2.183302 27 H 3.859527 4.794910 2.163456 2.469343 2.492413 28 H 2.315943 3.455592 2.164633 2.469323 3.099692 29 C 2.680055 3.471261 2.563907 3.512366 2.846714 30 H 2.800432 3.816723 2.579134 3.675977 2.692574 31 H 3.762373 4.289458 3.178206 4.074025 3.126754 32 C 2.161743 2.154275 3.786247 4.616504 4.288034 33 H 3.070889 2.642726 4.654563 5.569421 4.969552 34 H 2.644132 2.306803 4.162133 4.792727 4.746496 26 27 28 29 30 26 C 0.000000 27 H 1.121205 0.000000 28 H 1.122558 1.806329 0.000000 29 C 1.520667 2.167911 2.172130 0.000000 30 H 2.184191 2.996159 2.865234 1.121876 0.000000 31 H 2.157456 2.268869 2.983202 1.123683 1.799727 32 C 2.558467 3.177527 2.567179 1.518864 2.154425 33 H 3.485328 3.978742 3.657246 2.152362 2.553479 34 H 2.714321 3.039163 2.479135 2.157002 3.079726 31 32 33 34 31 H 0.000000 32 C 2.149320 0.000000 33 H 2.348234 1.123126 0.000000 34 H 2.559172 1.123151 1.807254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9800489 0.6976556 0.5052655 Leave Link 202 at Tue May 4 18:38:16 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP did not find density file 528. ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue May 4 18:38:16 2010, MaxMem= 117964800 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= 444.523227719 ECS= 5.716526734 EG= 0.599154096 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 450.838908549 EAtT= 76.008029243 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.8469377918 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 May 4 18:38:16 2010, MaxMem= 117964800 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= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Tue May 4 18:38:17 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 18:38:17 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/s0_oniom_cas_63 1gd_am1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue May 4 18:38:17 2010, MaxMem= 117964800 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=908239. IEnd= 95345 IEndB= 95345 NGot= 117964800 MDV= 117879040 LenX= 117879040 LenY= 117872823 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=-0.111156307727924E-01 DIIS: error= 1.25D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.111156307727924E-01 IErMin= 1 ErrMin= 1.25D-09 ErrMax= 1.25D-09 EMaxC= 1.00D-01 BMatC= 2.19D-16 BMatP= 2.19D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.52D-10 MaxDP=8.84D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=5.52D-10 MaxDP=8.84D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111156307728E-01 A.U. after 2 cycles Convg = 0.5523D-09 -V/T = 0.9999 KE=-1.242040104339D+02 PE=-8.779610710600D+02 EE= 4.753070280713D+02 Leave Link 502 at Tue May 4 18:38:17 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 76 NOA= 38 NOB= 38 NVA= 38 NVB= 38 Leave Link 801 at Tue May 4 18:38:17 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Leave Link 1101 at Tue May 4 18:38:18 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue May 4 18:38:18 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 34. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 117905634. G2DrvN: will do 35 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Tue May 4 18:38:19 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 117905565 using IRadAn= 2. Keep J ints in memory in canonical form, NReq=814570. 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. Solving linear equations separately, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 105 RMS=1.89D-01 Max=3.91D+00 AX will form 105 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 105 RMS=4.11D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 105 RMS=5.76D-03 Max=7.94D-02 LinEq1: Iter= 3 NonCon= 105 RMS=8.60D-04 Max=1.99D-02 LinEq1: Iter= 4 NonCon= 105 RMS=1.82D-04 Max=4.59D-03 LinEq1: Iter= 5 NonCon= 105 RMS=3.92D-05 Max=6.12D-04 LinEq1: Iter= 6 NonCon= 104 RMS=5.22D-06 Max=7.74D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.02D-06 Max=1.90D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.79D-07 Max=2.51D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.28D-08 Max=3.07D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=2.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Tue May 4 18:38:21 2010, MaxMem= 117964800 cpu: 1.7 (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 -- -1.48943 -1.35813 -1.34942 -1.18868 -1.16742 Alpha occ. eigenvalues -- -1.15986 -0.99445 -0.97438 -0.86330 -0.84058 Alpha occ. eigenvalues -- -0.81842 -0.76166 -0.74128 -0.62452 -0.60478 Alpha occ. eigenvalues -- -0.59966 -0.59666 -0.56585 -0.55490 -0.53874 Alpha occ. eigenvalues -- -0.52394 -0.52265 -0.51797 -0.50197 -0.48335 Alpha occ. eigenvalues -- -0.47626 -0.46549 -0.45353 -0.43846 -0.43442 Alpha occ. eigenvalues -- -0.42951 -0.42563 -0.41784 -0.40777 -0.40586 Alpha occ. eigenvalues -- -0.40060 -0.34884 -0.32933 Alpha virt. eigenvalues -- 0.01410 0.02244 0.09709 0.13306 0.13756 Alpha virt. eigenvalues -- 0.14178 0.14216 0.14487 0.14921 0.15323 Alpha virt. eigenvalues -- 0.15597 0.15785 0.16135 0.16203 0.16268 Alpha virt. eigenvalues -- 0.16417 0.16834 0.16936 0.17435 0.17447 Alpha virt. eigenvalues -- 0.17615 0.17726 0.18021 0.18211 0.18322 Alpha virt. eigenvalues -- 0.18743 0.18871 0.19106 0.19383 0.19547 Alpha virt. eigenvalues -- 0.19639 0.19804 0.20046 0.20179 0.20713 Alpha virt. eigenvalues -- 0.21244 0.21392 0.22809 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.48943 -1.35813 -1.34942 -1.18868 -1.16742 1 1 C 1S 0.35809 -0.31325 -0.08688 -0.01521 -0.28650 2 1PX 0.01683 0.04541 -0.06162 -0.10754 -0.05366 3 1PY 0.05654 0.02871 -0.05819 -0.10938 0.06690 4 1PZ 0.01040 -0.03127 0.03182 0.04304 -0.05978 5 2 C 1S 0.30722 -0.13748 -0.15771 -0.18463 -0.30975 6 1PX -0.05364 0.07635 -0.00547 -0.02258 0.04948 7 1PY 0.06639 0.03718 -0.05385 -0.06167 0.02559 8 1PZ -0.04130 0.01880 0.03092 0.02181 0.01300 9 3 C 1S 0.30772 0.08233 -0.19944 -0.14429 -0.05695 10 1PX -0.08716 0.00286 0.04586 0.03933 0.00566 11 1PY 0.00558 0.08807 0.00399 0.08285 0.12225 12 1PZ -0.03664 -0.01353 0.03381 0.00467 -0.04998 13 4 C 1S 0.35804 0.26265 -0.20003 0.07581 0.26508 14 1PX -0.03757 0.00740 0.01657 0.03422 -0.06732 15 1PY -0.04403 0.07926 0.05965 0.15739 0.02124 16 1PZ 0.01720 0.03573 0.01288 0.02921 -0.07028 17 5 C 1S 0.30947 0.07886 -0.19305 -0.10519 0.34586 18 1PX 0.03571 0.05772 -0.03026 0.03224 0.03091 19 1PY -0.05528 0.06353 0.03821 0.08184 0.00999 20 1PZ 0.06834 0.03105 -0.02873 0.00226 0.02655 21 6 C 1S 0.30972 -0.14348 -0.14741 -0.14775 0.09103 22 1PX 0.06836 0.00218 -0.05462 -0.04821 0.01498 23 1PY 0.00647 0.07378 -0.02932 -0.04330 0.14445 24 1PZ 0.06563 -0.04641 -0.00946 -0.00319 -0.04679 25 7 H 1S 0.08517 -0.05109 -0.03717 -0.04833 -0.11990 26 8 H 1S 0.08562 0.03827 -0.05336 -0.03350 -0.02581 27 9 H 1S 0.08639 0.03739 -0.05127 -0.01710 0.12788 28 10 H 1S 0.08654 -0.05423 -0.03225 -0.03321 0.03273 29 11 C 1S 0.20782 -0.33508 0.11058 0.32974 -0.18087 30 1PX 0.02514 -0.00841 -0.04117 -0.05515 -0.08365 31 1PY 0.06241 -0.07037 0.01655 0.02113 -0.01844 32 1PZ -0.00196 -0.01225 0.04220 0.04470 0.04729 33 12 H 1S 0.06705 -0.11033 0.03637 0.11429 -0.07282 34 13 H 1S 0.06345 -0.10737 0.03313 0.11708 -0.06110 35 14 C 1S 0.16145 -0.28169 0.25566 0.32398 0.15309 36 1PX 0.04197 -0.06041 0.03023 0.04648 -0.02098 37 1PY 0.01328 0.00120 0.04563 -0.04739 0.07236 38 1PZ -0.01397 0.02563 0.03174 -0.03935 0.07799 39 15 H 1S 0.05865 -0.09588 0.09213 0.10433 0.06356 40 16 H 1S 0.04639 -0.08944 0.08366 0.11993 0.05709 41 17 C 1S 0.15129 -0.16617 0.35965 0.02238 0.30786 42 1PX 0.00048 0.01381 -0.02704 -0.01818 -0.04622 43 1PY 0.00415 0.04747 0.04956 -0.12734 0.02413 44 1PZ -0.03380 0.04884 -0.03909 -0.04620 -0.02275 45 18 H 1S 0.07115 -0.06240 0.11928 0.00096 0.07627 46 19 H 1S 0.04464 -0.04930 0.12324 0.00127 0.11393 47 20 C 1S 0.14124 -0.00657 0.40381 -0.26595 0.21079 48 1PX 0.02300 0.02046 0.04566 -0.03613 -0.02100 49 1PY -0.01327 0.06705 -0.01605 -0.06769 -0.09703 50 1PZ 0.00259 0.01318 0.05335 -0.05064 0.00084 51 21 H 1S 0.07749 0.00012 0.12867 -0.08706 0.07678 52 22 H 1S 0.04366 -0.00758 0.13494 -0.08947 0.08389 53 23 C 1S 0.20931 0.34946 -0.01732 0.37350 0.06847 54 1PX -0.03726 -0.05881 -0.01257 -0.04209 0.00763 55 1PY -0.05634 -0.03491 0.04378 0.00951 -0.07185 56 1PZ 0.00525 0.03399 0.03654 0.02781 -0.07691 57 24 H 1S 0.06389 0.11074 -0.00812 0.13313 0.03488 58 25 H 1S 0.06745 0.11609 -0.00425 0.12853 0.01038 59 26 C 1S 0.16481 0.35002 0.15143 0.26482 -0.21831 60 1PX 0.01673 0.03588 -0.02338 0.07917 0.01688 61 1PY -0.04072 -0.05830 -0.02445 -0.00907 0.01500 62 1PZ -0.00997 -0.00333 0.05599 -0.07469 -0.09003 63 27 H 1S 0.04716 0.11207 0.05158 0.09578 -0.08620 64 28 H 1S 0.06474 0.12161 0.05907 0.07715 -0.06238 65 29 C 1S 0.14452 0.28188 0.28466 -0.06126 -0.31818 66 1PX -0.01059 -0.00861 -0.07458 0.09398 0.01469 67 1PY -0.00246 0.02731 -0.00759 0.05724 -0.03833 68 1PZ -0.03048 -0.05722 -0.00188 -0.07774 0.01703 69 30 H 1S 0.07324 0.10245 0.08939 -0.02282 -0.09887 70 31 H 1S 0.04265 0.09224 0.09199 -0.01901 -0.12111 71 32 C 1S 0.12063 0.15283 0.38210 -0.32720 -0.11509 72 1PX 0.01445 0.05117 0.01484 0.01978 -0.09560 73 1PY -0.01345 0.02459 -0.04604 0.04353 -0.07318 74 1PZ -0.02475 -0.02359 -0.05349 0.02498 -0.00168 75 33 H 1S 0.03882 0.04387 0.13167 -0.11943 -0.03161 76 34 H 1S 0.03892 0.05690 0.12601 -0.11096 -0.04953 6 7 8 9 10 O O O O O Eigenvalues -- -1.15986 -0.99445 -0.97438 -0.86330 -0.84058 1 1 C 1S -0.15404 0.22446 0.15210 -0.04585 -0.21606 2 1PX 0.13305 0.09004 -0.07556 0.21027 -0.05548 3 1PY -0.05472 0.07064 -0.12941 -0.13906 -0.00610 4 1PZ 0.11730 -0.01954 0.03037 0.20908 -0.01954 5 2 C 1S 0.31313 0.18461 -0.09690 0.29580 0.01677 6 1PX 0.10381 -0.08888 -0.07343 -0.06405 0.17531 7 1PY 0.09668 -0.06304 -0.07208 -0.14390 0.09745 8 1PZ 0.03509 -0.02640 -0.01544 0.03208 0.04685 9 3 C 1S 0.45358 -0.17344 -0.08842 -0.27229 0.21117 10 1PX -0.02274 -0.00297 0.01664 -0.08360 0.04214 11 1PY -0.03848 -0.10858 0.10460 -0.16282 -0.09566 12 1PZ 0.01214 0.03922 -0.03040 -0.00809 0.04518 13 4 C 1S 0.14643 -0.22655 0.17640 0.00973 -0.15189 14 1PX 0.13573 0.01446 0.05690 -0.24872 -0.01374 15 1PY -0.06573 0.12044 0.12812 0.06786 -0.11670 16 1PZ 0.10896 0.02385 0.00882 -0.20551 0.02272 17 5 C 1S -0.31094 -0.16004 -0.10060 0.35764 0.06092 18 1PX 0.10597 -0.07739 0.07920 0.08338 -0.09928 19 1PY 0.09080 -0.03757 0.08363 0.17569 -0.04219 20 1PZ 0.02744 -0.02588 0.02848 -0.00029 -0.04010 21 6 C 1S -0.45093 0.12226 -0.12462 -0.34407 0.05448 22 1PX -0.01325 0.00138 -0.02251 0.09710 -0.04809 23 1PY -0.04085 -0.08952 -0.09539 0.18561 0.10553 24 1PZ -0.00204 0.04423 0.03374 -0.02883 -0.06618 25 7 H 1S 0.11908 0.07252 -0.03000 0.18111 0.01769 26 8 H 1S 0.17148 -0.06829 -0.02939 -0.17020 0.11234 27 9 H 1S -0.11877 -0.05336 -0.03209 0.20613 0.04555 28 10 H 1S -0.17062 0.04139 -0.04239 -0.19702 0.06059 29 11 C 1S -0.07216 -0.25098 0.27923 0.07213 0.13497 30 1PX -0.01523 0.11570 0.08034 0.06484 -0.12493 31 1PY -0.02484 0.04571 -0.01315 -0.05969 -0.06868 32 1PZ 0.05808 -0.05984 -0.08106 0.06582 0.02126 33 12 H 1S -0.00574 -0.09781 0.11074 0.09380 0.05306 34 13 H 1S -0.04059 -0.11372 0.12088 -0.00391 0.09886 35 14 C 1S 0.09920 -0.23367 -0.23003 -0.02765 0.09366 36 1PX -0.00070 -0.00705 0.03929 0.03090 -0.05105 37 1PY 0.03188 0.11655 -0.07100 -0.03070 -0.09039 38 1PZ 0.05614 0.08165 -0.12014 0.01844 -0.13040 39 15 H 1S 0.02624 -0.07962 -0.08260 -0.04276 0.08544 40 16 H 1S 0.04066 -0.11114 -0.10448 -0.00140 0.05020 41 17 C 1S 0.19046 0.20888 -0.24263 0.00421 -0.28438 42 1PX -0.01385 0.00140 0.02885 0.02290 -0.06193 43 1PY -0.00300 0.10641 0.12860 -0.00772 0.08047 44 1PZ -0.00940 0.02193 0.02039 0.01244 -0.07540 45 18 H 1S 0.07295 0.07649 -0.08755 0.02655 -0.16588 46 19 H 1S 0.07101 0.08023 -0.10081 0.00355 -0.14827 47 20 C 1S 0.07692 0.22341 0.24087 -0.00266 0.26928 48 1PX -0.01070 -0.02806 0.00583 0.00563 -0.07252 49 1PY -0.06175 -0.09819 0.14145 0.01470 0.12201 50 1PZ 0.01365 -0.01285 0.04538 0.00772 -0.07170 51 21 H 1S -0.00406 0.08177 0.07118 -0.00295 0.15529 52 22 H 1S 0.03096 0.09139 0.10181 -0.00338 0.15788 53 23 C 1S 0.04865 0.25474 0.25429 -0.08482 -0.12705 54 1PX 0.03808 -0.02979 0.04651 -0.10089 -0.07793 55 1PY -0.05652 0.11929 -0.07286 0.03959 0.11374 56 1PZ -0.01222 0.05121 -0.09029 -0.04930 0.08929 57 24 H 1S 0.00539 0.11452 0.11167 0.00318 -0.05093 58 25 H 1S 0.03411 0.09612 0.09606 -0.10006 -0.06433 59 26 C 1S -0.12136 0.22917 -0.23705 0.07921 0.29701 60 1PX 0.02173 0.07172 0.04229 -0.05189 -0.05326 61 1PY 0.00351 0.04469 -0.00524 0.02428 0.09406 62 1PZ -0.03246 -0.11475 -0.12616 -0.02469 -0.04730 63 27 H 1S -0.04664 0.10295 -0.10767 0.03470 0.15636 64 28 H 1S -0.05282 0.08336 -0.07343 0.07377 0.16988 65 29 C 1S -0.14200 -0.24153 -0.25617 -0.04147 -0.23081 66 1PX 0.02196 0.06516 -0.08671 -0.03023 -0.01074 67 1PY -0.02885 0.04243 -0.07581 0.02894 0.08650 68 1PZ 0.00816 -0.09399 0.05542 -0.01809 -0.13806 69 30 H 1S -0.01470 -0.09266 -0.09217 -0.05261 -0.12884 70 31 H 1S -0.05381 -0.10504 -0.11617 -0.02333 -0.13053 71 32 C 1S -0.07434 -0.21069 0.25944 0.01554 -0.03433 72 1PX -0.03975 -0.10496 -0.13055 -0.01624 -0.16877 73 1PY -0.03647 -0.07706 -0.06681 0.00641 -0.03366 74 1PZ 0.00541 -0.03620 -0.01197 -0.00591 -0.09838 75 33 H 1S -0.01881 -0.08494 0.10230 0.00217 -0.06664 76 34 H 1S -0.03358 -0.08306 0.10670 0.01570 0.02809 11 12 13 14 15 O O O O O Eigenvalues -- -0.81842 -0.76166 -0.74128 -0.62452 -0.60478 1 1 C 1S -0.07309 0.22622 -0.01913 0.06330 -0.15805 2 1PX 0.11164 0.08966 0.06516 -0.19690 0.13475 3 1PY 0.11247 0.13363 0.01634 -0.10487 0.09928 4 1PZ -0.02016 -0.03123 0.03776 0.03086 0.06048 5 2 C 1S 0.20828 -0.05428 0.12045 0.02729 0.08362 6 1PX 0.05471 -0.20496 -0.00712 0.09751 -0.06556 7 1PY -0.01574 0.01238 -0.06360 -0.13023 -0.06617 8 1PZ 0.02170 -0.14498 0.02943 0.16765 0.06334 9 3 C 1S -0.06142 -0.12303 -0.10719 0.02561 -0.12719 10 1PX 0.02018 -0.14138 -0.00272 0.17163 -0.16774 11 1PY -0.16789 0.12085 -0.05774 0.00557 0.08667 12 1PZ 0.05720 -0.14576 0.04872 0.15333 -0.02473 13 4 C 1S -0.17724 0.21556 -0.03847 0.07761 0.08875 14 1PX 0.02582 -0.05294 -0.00472 0.00326 0.01810 15 1PY 0.13640 -0.07811 0.12637 0.24669 0.04237 16 1PZ -0.01654 -0.01886 -0.00147 0.01603 0.19024 17 5 C 1S -0.00161 -0.13601 0.01970 -0.02148 -0.13987 18 1PX -0.10731 0.21080 -0.04653 -0.03680 -0.07717 19 1PY -0.04221 0.01321 0.03052 0.27572 -0.20147 20 1PZ -0.07195 0.15568 -0.01935 -0.04626 0.11476 21 6 C 1S 0.12689 -0.11416 -0.01126 0.01512 0.14209 22 1PX -0.01251 0.11575 -0.02238 -0.26484 -0.04775 23 1PY 0.04430 -0.17852 0.03918 -0.13635 0.12349 24 1PZ -0.04511 0.17121 -0.00530 -0.02971 -0.05081 25 7 H 1S 0.11255 -0.12824 0.08797 0.16288 0.09372 26 8 H 1S -0.01219 -0.16367 -0.03406 0.15827 -0.16605 27 9 H 1S 0.02822 -0.15183 0.03685 0.15793 -0.19978 28 10 H 1S 0.07129 -0.14337 0.00920 0.18407 0.10582 29 11 C 1S -0.20231 -0.23230 -0.06264 -0.09462 0.01498 30 1PX -0.12213 -0.03854 -0.05482 0.07488 -0.05958 31 1PY 0.02819 0.14182 0.02370 0.23981 -0.15618 32 1PZ 0.09948 0.02327 0.02154 -0.07383 0.21004 33 12 H 1S -0.09553 -0.16748 -0.04513 -0.15653 0.14532 34 13 H 1S -0.09550 -0.13652 -0.02605 -0.10274 -0.03096 35 14 C 1S 0.31312 0.23738 0.11264 0.02848 0.00451 36 1PX -0.10896 -0.12888 -0.09943 0.02302 0.09930 37 1PY -0.04250 0.03449 0.00780 0.15934 -0.17909 38 1PZ 0.02616 -0.00125 -0.09359 -0.02391 0.04829 39 15 H 1S 0.14895 0.16285 0.13448 0.06474 -0.12289 40 16 H 1S 0.18239 0.11938 0.04203 -0.08424 0.07953 41 17 C 1S -0.13361 -0.16692 -0.22144 0.01033 -0.01104 42 1PX -0.05383 -0.10394 -0.08272 0.03863 0.18795 43 1PY -0.14818 -0.05387 0.10470 -0.06164 -0.06528 44 1PZ -0.03034 -0.10766 -0.15791 -0.10764 0.02642 45 18 H 1S -0.07307 -0.13961 -0.14892 0.03568 0.14264 46 19 H 1S -0.04007 -0.09797 -0.17586 -0.06770 -0.03398 47 20 C 1S -0.17840 0.04270 0.26383 -0.06003 -0.00672 48 1PX 0.01112 -0.05589 -0.07778 0.07094 0.18885 49 1PY 0.12913 0.08326 -0.01089 0.01356 0.12843 50 1PZ 0.06414 -0.05681 -0.18757 -0.09749 -0.03927 51 21 H 1S -0.09452 0.04837 0.20546 0.06699 0.08169 52 22 H 1S -0.06215 0.05950 0.15222 -0.07800 -0.12569 53 23 C 1S 0.28187 -0.14390 0.11384 -0.08243 0.00296 54 1PX 0.07088 -0.08994 0.09268 -0.16270 -0.10163 55 1PY 0.09367 -0.07390 -0.05949 -0.21469 -0.17422 56 1PZ -0.05280 -0.00362 -0.03178 -0.11776 0.09265 57 24 H 1S 0.17295 -0.08970 0.04236 -0.06497 -0.13215 58 25 H 1S 0.13953 -0.11824 0.09043 -0.17738 -0.04926 59 26 C 1S -0.12625 0.11267 -0.23517 0.01812 0.01912 60 1PX 0.07071 -0.08893 0.08887 -0.21209 -0.06658 61 1PY 0.02766 0.02122 -0.15590 -0.10195 -0.20848 62 1PZ -0.12175 0.01181 0.09550 -0.05918 -0.07728 63 27 H 1S -0.04573 0.04953 -0.16295 -0.10194 -0.15662 64 28 H 1S -0.05171 0.09171 -0.17181 0.16352 0.07041 65 29 C 1S -0.13078 -0.06777 0.28589 -0.02482 -0.03250 66 1PX -0.12224 -0.05018 0.16342 -0.13771 -0.07720 67 1PY -0.03994 0.06469 -0.08931 -0.03194 -0.15741 68 1PZ 0.10166 -0.06342 0.03248 -0.08674 -0.20143 69 30 H 1S -0.08219 -0.08507 0.20947 -0.02328 0.07513 70 31 H 1S -0.04936 -0.05101 0.15101 -0.11058 -0.20412 71 32 C 1S 0.31394 0.03276 -0.26026 0.02767 0.02047 72 1PX -0.03623 -0.05955 0.09730 0.05347 0.01558 73 1PY 0.06645 0.04826 -0.07127 0.07627 -0.08576 74 1PZ 0.09630 -0.04106 -0.13763 -0.07575 -0.17220 75 33 H 1S 0.16598 -0.02356 -0.18158 -0.05547 -0.08631 76 34 H 1S 0.16819 0.06062 -0.18138 0.04029 -0.04596 16 17 18 19 20 O O O O O Eigenvalues -- -0.59966 -0.59666 -0.56585 -0.55490 -0.53874 1 1 C 1S 0.05039 0.10989 -0.15358 -0.07916 0.01642 2 1PX 0.15669 -0.01587 -0.04310 -0.07173 0.21971 3 1PY -0.18708 0.01731 0.01789 -0.05726 -0.11837 4 1PZ 0.13112 0.22379 0.03218 0.16102 0.00808 5 2 C 1S -0.00108 -0.14615 0.07128 0.06354 0.01848 6 1PX -0.17300 -0.19580 0.10349 -0.01596 -0.13849 7 1PY -0.28630 0.10680 -0.02902 -0.10299 -0.11124 8 1PZ -0.00455 -0.03206 0.06666 0.15420 -0.15944 9 3 C 1S -0.01501 0.11161 -0.05890 -0.07078 0.02403 10 1PX 0.12604 0.06828 -0.11326 -0.14354 0.01679 11 1PY 0.30013 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.913305 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.151926 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.923260 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.917334 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 4.160191 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909377 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.928150 0.000000 0.000000 0.000000 32 C 0.000000 4.149932 0.000000 0.000000 33 H 0.000000 0.000000 0.924349 0.000000 34 H 0.000000 0.000000 0.000000 0.926050 Mulliken atomic charges: 1 1 C -0.073883 2 C -0.125141 3 C -0.124760 4 C -0.075341 5 C -0.125125 6 C -0.122695 7 H 0.129480 8 H 0.129559 9 H 0.129491 10 H 0.129666 11 C -0.119955 12 H 0.084955 13 H 0.087548 14 C -0.151411 15 H 0.079199 16 H 0.076441 17 C -0.154079 18 H 0.087931 19 H 0.072365 20 C -0.162280 21 H 0.093057 22 H 0.071046 23 C -0.119834 24 H 0.087639 25 H 0.086695 26 C -0.151926 27 H 0.076740 28 H 0.082666 29 C -0.160191 30 H 0.090623 31 H 0.071850 32 C -0.149932 33 H 0.075651 34 H 0.073950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073883 2 C 0.004339 3 C 0.004799 4 C -0.075341 5 C 0.004367 6 C 0.006972 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.052548 12 H 0.000000 13 H 0.000000 14 C 0.004229 15 H 0.000000 16 H 0.000000 17 C 0.006217 18 H 0.000000 19 H 0.000000 20 C 0.001823 21 H 0.000000 22 H 0.000000 23 C 0.054500 24 H 0.000000 25 H 0.000000 26 C 0.007480 27 H 0.000000 28 H 0.000000 29 C 0.002282 30 H 0.000000 31 H 0.000000 32 C -0.000331 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.080426 2 C -0.118124 3 C -0.118520 4 C -0.083159 5 C -0.124245 6 C -0.121654 7 H 0.117051 8 H 0.116688 9 H 0.116400 10 H 0.116293 11 C 0.027338 12 H 0.027003 13 H 0.027123 14 C -0.028805 15 H 0.016619 16 H 0.008580 17 C -0.034099 18 H 0.030749 19 H 0.006649 20 C -0.040376 21 H 0.043487 22 H 0.005312 23 C 0.029812 24 H 0.026984 25 H 0.029618 26 C -0.038462 27 H 0.011097 28 H 0.020686 29 C -0.043670 30 H 0.038335 31 H 0.005421 32 C -0.008899 33 H 0.011169 34 H 0.008031 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.080426 2 C -0.001073 3 C -0.001832 4 C -0.083159 5 C -0.007844 6 C -0.005361 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.081464 12 H 0.000000 13 H 0.000000 14 C -0.003607 15 H 0.000000 16 H 0.000000 17 C 0.003299 18 H 0.000000 19 H 0.000000 20 C 0.008423 21 H 0.000000 22 H 0.000000 23 C 0.086414 24 H 0.000000 25 H 0.000000 26 C -0.006679 27 H 0.000000 28 H 0.000000 29 C 0.000086 30 H 0.000000 31 H 0.000000 32 C 0.010301 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4656 Y= 0.2689 Z= 0.6253 Tot= 0.8246 N-N= 5.268469377918D+02 E-N=-8.779610710567D+02 KE=-1.242040104339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.489425 -2.605327 2 O -1.358133 -2.424506 3 O -1.349424 -2.407915 4 O -1.188677 -2.235620 5 O -1.167416 -2.250923 6 O -1.159858 -2.247699 7 O -0.994449 -2.040342 8 O -0.974377 -2.010394 9 O -0.863302 -1.879802 10 O -0.840584 -1.801088 11 O -0.818421 -1.787132 12 O -0.761656 -1.691712 13 O -0.741281 -1.590820 14 O -0.624518 -1.531590 15 O -0.604783 -1.509359 16 O -0.599657 -1.599307 17 O -0.596655 -1.496695 18 O -0.565851 -1.444722 19 O -0.554896 -1.438363 20 O -0.538735 -1.523578 21 O -0.523945 -1.354830 22 O -0.522648 -1.424658 23 O -0.517974 -1.422140 24 O -0.501966 -1.544213 25 O -0.483353 -1.372446 26 O -0.476257 -1.412163 27 O -0.465493 -1.403506 28 O -0.453527 -1.300453 29 O -0.438460 -1.489420 30 O -0.434417 -1.322004 31 O -0.429511 -1.297276 32 O -0.425626 -1.264842 33 O -0.417839 -1.218070 34 O -0.407771 -1.177085 35 O -0.405857 -1.196163 36 O -0.400599 -1.221869 37 O -0.348836 -1.595272 38 O -0.329334 -1.568702 39 V 0.014096 -1.490726 40 V 0.022440 -1.503146 41 V 0.097088 -1.454043 42 V 0.133061 -1.034402 43 V 0.137557 -1.112633 44 V 0.141785 -0.996447 45 V 0.142156 -0.967890 46 V 0.144873 -1.042797 47 V 0.149210 -1.084181 48 V 0.153226 -1.057285 49 V 0.155972 -1.241837 50 V 0.157849 -1.229105 51 V 0.161350 -1.109210 52 V 0.162034 -1.068017 53 V 0.162682 -0.956836 54 V 0.164173 -1.130838 55 V 0.168335 -1.171124 56 V 0.169357 -1.047695 57 V 0.174347 -1.002243 58 V 0.174471 -1.037746 59 V 0.176147 -1.046805 60 V 0.177257 -0.998656 61 V 0.180208 -1.059385 62 V 0.182112 -1.016464 63 V 0.183222 -1.170090 64 V 0.187427 -1.048610 65 V 0.188707 -1.036035 66 V 0.191056 -1.078867 67 V 0.193833 -1.226785 68 V 0.195469 -1.170047 69 V 0.196391 -1.220755 70 V 0.198044 -1.108371 71 V 0.200460 -1.006715 72 V 0.201793 -0.945765 73 V 0.207133 -1.340782 74 V 0.212441 -1.218190 75 V 0.213922 -1.338398 76 V 0.228094 -1.285109 Total kinetic energy from orbitals=-1.242040104339D+02 Exact polarizability: 109.613 18.422 130.975 14.944 -9.921 90.441 Approx polarizability: 86.020 10.792 97.461 20.124 -12.892 67.708 Leave Link 601 at Tue May 4 18:38:21 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue May 4 18:38:21 2010, MaxMem= 117964800 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 May 4 18:38:22 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 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= 100127 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 May 4 18:38:22 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.83174181D-01 1.05788679D-01 2.45995580D-01 Polarizability= 1.09612875D+02 1.84224230D+01 1.30975411D+02 1.49444927D+01-9.92080103D+00 9.04411209D+01 HyperPolar = 3.48764652D+01 2.74243198D+01 1.81128820D+01 -5.33720942D+01-1.46447989D+01-1.56242891D+01 -4.08267804D+01-1.75406706D+00-1.70992096D+00 -1.37682211D-01 Cartesian Forces: Max 0.016001377 RMS 0.005697897 Leave Link 716 at Tue May 4 18:38:22 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue May 4 18:38:22 2010, MaxMem= 117964800 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 203.3554788999 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= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue May 4 18:38:22 2010, MaxMem= 117964800 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 7.020D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue May 4 18:38:23 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 18:38:23 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/s0_oniom_cas_63 1gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue May 4 18:38:23 2010, MaxMem= 117964800 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 May 4 18:38:24 2010, MaxMem= 117964800 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: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.759362 ITN= 1 MaxIt= 64 E= -230.7593624708 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7593624712 DE=-3.93D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7593624713 ( 1) 0.9350983 ( 3)-0.1633777 ( 31)-0.1486253 ( 17)-0.1400046 ( 13) 0.1179497 ( 36) 0.1154241 ( 64)-0.1139730 ( 60)-0.0424339 ( 29)-0.0411771 ( 101)-0.0406223 ( 42)-0.0353343 ( 69)-0.0350472 ( 67) 0.0349511 ( 40)-0.0332822 ( 11)-0.0314889 ( 78) 0.0313333 ( 14)-0.0305206 ( 105) 0.0280810 ( 142)-0.0268125 ( 135) 0.0153619 ( 171) 0.0148947 ( 57) 0.0143877 ( 53) 0.0140973 ( 160)-0.0130619 ( 50)-0.0119019 ( 51)-0.0115713 ( 91) 0.0113460 ( 84) 0.0109722 ( 145) 0.0109695 ( 116)-0.0104327 ( 163) 0.0103345 ( 98) 0.0098578 ( 133) 0.0087741 ( 110) 0.0082397 ( 131) 0.0079039 ( 122) 0.0073435 ( 146) 0.0071274 ( 126)-0.0066500 ( 93) 0.0066422 ( 55) 0.0064908 ( 46) 0.0062770 ( 82) 0.0061673 ( 121)-0.0061323 ( 175)-0.0052285 ( 128) 0.0041187 ( 119) 0.0037515 ( 158) 0.0017657 ( 162) 0.0017166 ( 70) 0.0007396 ( 71)-0.0007113 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195659D+01 2 -0.218125D-06 0.189619D+01 3 -0.136857D-07 0.210077D-08 0.188661D+01 4 -0.121007D-06 -0.417306D-06 0.156708D-06 0.114715D+00 5 0.151457D-06 -0.106789D-06 0.376576D-06 -0.867489D-09 0.104859D+00 6 0.306154D-07 -0.713668D-07 -0.692957D-07 -0.464713D-07 -0.259096D-06 6 6 0.410288D-01 MCSCF converged. Leave Link 510 at Tue May 4 18:41:24 2010, MaxMem= 117964800 cpu: 179.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue May 4 18:41:24 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 34. Will process 34 centers per pass. Leave Link 1101 at Tue May 4 18:41:25 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 34. Leave Link 1003 at Tue May 4 18:42:16 2010, MaxMem= 117964800 cpu: 50.5 (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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0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 -0.00001 0.00006 0.00007 0.00000 92 2S 0.00039 0.00047 0.00062 0.00075 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00011 -0.00007 0.00000 0.00001 0.00000 95 9 H 1S -0.00125 0.00033 -0.00411 -0.00129 -0.00001 96 2S -0.00358 0.00020 -0.01013 -0.00259 -0.00024 97 10 H 1S 0.03640 0.05730 0.00097 0.01623 0.00676 98 2S 0.01924 0.04413 0.00081 0.01295 0.00504 99 11 H 1S -0.00106 -0.00048 -0.00378 -0.00061 -0.00001 100 2S -0.00316 -0.00068 -0.00865 -0.00330 -0.00012 101 12 H 1S 0.00001 0.00001 0.00012 -0.00003 0.00000 102 2S 0.00033 0.00069 0.00115 -0.00017 -0.00001 86 87 88 89 90 86 4YY 0.00139 87 4ZZ -0.00019 0.00071 88 4XY 0.00000 0.00000 0.00123 89 4XZ 0.00000 0.00000 0.00000 0.00136 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00007 0.00000 -0.00001 0.00000 0.00003 96 2S 0.00022 0.00014 -0.00005 0.00000 0.00011 97 10 H 1S -0.00112 0.00007 0.00018 0.00352 0.00014 98 2S -0.00259 0.00023 0.00002 0.00051 0.00004 99 11 H 1S 0.00006 0.00000 0.00001 0.00001 0.00002 100 2S 0.00039 -0.00016 0.00004 0.00003 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20996 92 2S 0.08841 0.09656 93 8 H 1S -0.00001 -0.00038 0.20996 94 2S -0.00038 -0.00122 0.08851 0.09671 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21001 96 2S 0.00000 0.00001 0.00000 -0.00010 0.08849 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00010 0.00000 0.00001 -0.00038 99 11 H 1S -0.00001 -0.00032 0.00000 0.00000 0.00000 100 2S -0.00032 -0.00100 0.00000 -0.00012 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00032 -0.00001 102 2S 0.00000 -0.00012 -0.00032 -0.00101 -0.00033 96 97 98 99 100 96 2S 0.09665 97 10 H 1S -0.00038 0.21000 98 2S -0.00122 0.08846 0.09666 99 11 H 1S 0.00000 -0.00001 -0.00033 0.21079 100 2S -0.00012 -0.00033 -0.00100 0.08778 0.09494 101 12 H 1S -0.00033 0.00000 0.00000 0.00000 0.00000 102 2S -0.00102 0.00000 -0.00012 0.00000 0.00002 101 102 101 12 H 1S 0.21055 102 2S 0.08806 0.09558 Gross orbital populations: 1 1 1 C 1S 1.99655 2 2S 0.66535 3 2PX 0.70650 4 2PY 0.67865 5 2PZ 0.62707 6 3S 0.49466 7 3PX 0.26675 8 3PY 0.35887 9 3PZ 0.33609 10 4XX 0.01852 11 4YY 0.01025 12 4ZZ -0.00017 13 4XY 0.01304 14 4XZ 0.00984 15 4YZ 0.00752 16 2 C 1S 1.99657 17 2S 0.66646 18 2PX 0.69885 19 2PY 0.70866 20 2PZ 0.60142 21 3S 0.49880 22 3PX 0.25396 23 3PY 0.29740 24 3PZ 0.41404 25 4XX 0.01316 26 4YY 0.01962 27 4ZZ -0.00293 28 4XY 0.01203 29 4XZ 0.00741 30 4YZ 0.00971 31 3 C 1S 1.99657 32 2S 0.66641 33 2PX 0.68068 34 2PY 0.72898 35 2PZ 0.59886 36 3S 0.50008 37 3PX 0.36034 38 3PY 0.19691 39 3PZ 0.40773 40 4XX 0.01615 41 4YY 0.01836 42 4ZZ -0.00401 43 4XY 0.01174 44 4XZ 0.00845 45 4YZ 0.00829 46 4 C 1S 1.99655 47 2S 0.66499 48 2PX 0.66216 49 2PY 0.72948 50 2PZ 0.62008 51 3S 0.49545 52 3PX 0.30345 53 3PY 0.31470 54 3PZ 0.34291 55 4XX 0.00507 56 4YY 0.03130 57 4ZZ -0.00211 58 4XY 0.00870 59 4XZ 0.00659 60 4YZ 0.00945 61 5 C 1S 1.99657 62 2S 0.66640 63 2PX 0.67075 64 2PY 0.71629 65 2PZ 0.62141 66 3S 0.50017 67 3PX 0.29574 68 3PY 0.29014 69 3PZ 0.37929 70 4XX 0.00851 71 4YY 0.02276 72 4ZZ -0.00175 73 4XY 0.01186 74 4XZ 0.00763 75 4YZ 0.00996 76 6 C 1S 1.99657 77 2S 0.66637 78 2PX 0.67285 79 2PY 0.71155 80 2PZ 0.62423 81 3S 0.49940 82 3PX 0.37524 83 3PY 0.22020 84 3PZ 0.36955 85 4XX 0.01810 86 4YY 0.01517 87 4ZZ -0.00137 88 4XY 0.00985 89 4XZ 0.00828 90 4YZ 0.00895 91 7 H 1S 0.52965 92 2S 0.27751 93 8 H 1S 0.52964 94 2S 0.27785 95 9 H 1S 0.52976 96 2S 0.27773 97 10 H 1S 0.52974 98 2S 0.27759 99 11 H 1S 0.53184 100 2S 0.27339 101 12 H 1S 0.53119 102 2S 0.27452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949825 0.523036 -0.047860 -0.036723 -0.047880 0.522838 2 C 0.523036 4.936378 0.529804 -0.047875 -0.024546 -0.049686 3 C -0.047860 0.529804 4.937554 0.521835 -0.049728 -0.024426 4 C -0.036723 -0.047875 0.521835 4.951283 0.522026 -0.047946 5 C -0.047880 -0.024546 -0.049728 0.522026 4.938169 0.529558 6 C 0.522838 -0.049686 -0.024426 -0.047946 0.529558 4.936294 7 H -0.032558 0.387086 -0.032543 0.002847 0.000080 0.002776 8 H 0.002829 -0.032642 0.387241 -0.032638 0.002795 0.000079 9 H 0.002827 0.000083 0.002796 -0.032813 0.387286 -0.032441 10 H -0.032869 0.002798 0.000075 0.002841 -0.032390 0.387157 11 H 0.385774 -0.031803 0.002543 0.000232 0.002529 -0.031800 12 H 0.000234 0.002513 -0.031738 0.385685 -0.032185 0.002549 7 8 9 10 11 12 1 C -0.032558 0.002829 0.002827 -0.032869 0.385774 0.000234 2 C 0.387086 -0.032642 0.000083 0.002798 -0.031803 0.002513 3 C -0.032543 0.387241 0.002796 0.000075 0.002543 -0.031738 4 C 0.002847 -0.032638 -0.032813 0.002841 0.000232 0.385685 5 C 0.000080 0.002795 0.387286 -0.032390 0.002529 -0.032185 6 C 0.002776 0.000079 -0.032441 0.387157 -0.031800 0.002549 7 H 0.483336 -0.001996 0.000009 -0.000101 -0.001654 -0.000125 8 H -0.001996 0.483694 -0.000101 0.000009 -0.000124 -0.001662 9 H 0.000009 -0.000101 0.483642 -0.001982 -0.000125 -0.001692 10 H -0.000101 0.000009 -0.001982 0.483580 -0.001657 -0.000125 11 H -0.001654 -0.000124 -0.000125 -0.001657 0.481301 0.000017 12 H -0.000125 -0.001662 -0.001692 -0.000125 0.000017 0.482241 Mulliken atomic charges: 1 1 C -0.189474 2 C -0.195147 3 C -0.195552 4 C -0.188754 5 C -0.195714 6 C -0.194952 7 H 0.192845 8 H 0.192516 9 H 0.192511 10 H 0.192663 11 H 0.194767 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.194291 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005293 2 C -0.002302 3 C -0.003036 4 C 0.005537 5 C -0.003203 6 C -0.002288 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1185.2513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3179 Y= 0.1855 Z= 0.4763 Tot= 0.6019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2293 YY= -33.7379 ZZ= -36.4975 XY= 1.6575 XZ= 3.4452 YZ= -2.8259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5923 YY= 1.0837 ZZ= -1.6759 XY= 1.6575 XZ= 3.4452 YZ= -2.8259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.4085 YYY= 208.4972 ZZZ= 36.4575 XYY= -30.6964 XXY= 69.9140 XXZ= 17.0462 XZZ= -29.4182 YZZ= 75.7571 YYZ= 23.2444 XYZ= -7.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.9390 YYYY= -1116.5495 ZZZZ= -166.0091 XXXY= 140.4806 XXXZ= -8.2722 YYYX= 155.0880 YYYZ= -87.7391 ZZZX= -20.9089 ZZZY= -44.7764 XXYY= -240.6788 XXZZ= -82.1470 YYZZ= -226.2921 XXYZ= -23.2957 YYXZ= 11.6466 ZZXY= 50.3889 N-N= 2.033554788999D+02 E-N=-9.439641248325D+02 KE= 2.305675663564D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.998613 2 O 0.000000 15.989173 3 O 0.000000 16.009328 4 O 0.000000 16.014568 5 O 0.000000 16.007293 6 O 0.000000 15.993799 7 O 0.000000 1.440395 8 O 0.000000 1.550619 9 O 0.000000 1.555359 10 O 0.000000 1.418090 11 O 0.000000 1.424243 12 O 0.000000 0.927007 13 O 0.000000 1.259790 14 O 0.000000 1.429909 15 O 0.000000 1.191010 16 O 0.000000 1.186691 17 O 0.000000 1.375759 18 O 0.000000 1.376753 19 O 0.000000 0.901028 20 O 0.000000 1.071030 21 O 0.000000 1.075524 22 V 0.000000 1.638147 23 V 0.000000 1.650375 24 V 0.000000 2.117335 25 V 0.000000 0.822182 26 V 0.000000 0.819959 27 V 0.000000 1.007991 28 V 0.000000 0.916493 29 V 0.000000 1.006707 30 V 0.000000 0.807401 31 V 0.000000 1.336275 32 V 0.000000 1.337082 33 V 0.000000 1.294913 34 V 0.000000 1.285490 35 V 0.000000 1.523629 36 V 0.000000 1.467516 37 V 0.000000 1.974808 38 V 0.000000 1.696664 39 V 0.000000 2.244307 40 V 0.000000 1.866635 41 V 0.000000 2.010412 42 V 0.000000 2.467326 43 V 0.000000 1.624660 44 V 0.000000 1.988570 45 V 0.000000 2.500275 46 V 0.000000 1.963366 47 V 0.000000 2.142813 48 V 0.000000 2.058537 49 V 0.000000 1.961853 50 V 0.000000 2.870491 51 V 0.000000 2.689145 52 V 0.000000 2.115725 53 V 0.000000 2.721749 54 V 0.000000 2.512946 55 V 0.000000 2.762032 56 V 0.000000 2.320627 57 V 0.000000 2.780301 58 V 0.000000 2.336910 59 V 0.000000 2.532293 60 V 0.000000 2.723544 61 V 0.000000 3.261381 62 V 0.000000 2.326982 63 V 0.000000 2.111699 64 V 0.000000 2.677657 65 V 0.000000 3.165932 66 V 0.000000 2.942772 67 V 0.000000 10.287306 68 V 0.000000 3.956138 69 V 0.000000 3.542471 70 V 0.000000 5.141827 71 V 0.000000 3.534695 72 V 0.000000 2.801781 73 V 0.000000 3.613625 74 V 0.000000 4.568353 75 V 0.000000 10.144739 76 V 0.000000 3.623285 77 V 0.000000 4.425499 78 V 0.000000 3.426646 79 V 0.000000 2.441956 80 V 0.000000 10.179462 81 V 0.000000 3.599384 82 V 0.000000 3.487910 83 V 0.000000 4.098415 84 V 0.000000 2.696609 85 V 0.000000 4.968728 86 V 0.000000 4.227780 87 V 0.000000 3.403158 88 V 0.000000 2.532949 89 V 0.000000 4.589644 90 V 0.000000 4.414051 91 V 0.000000 3.585558 92 V 0.000000 10.216306 93 V 0.000000 10.204394 94 V 0.000000 2.835570 95 V 0.000000 2.794703 96 V 0.000000 10.127487 97 V 0.000000 3.612585 98 V 0.000000 3.419130 99 V 0.000000 4.084067 100 V 0.000000 2.547642 101 V 0.000000 3.242306 102 V 0.000000 2.556443 Total kinetic energy from orbitals= 2.303919611413D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 18:42:16 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue May 4 18:42:17 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLHES: FMTGEN WAS CALLED 434609 TIMES. Leave Link 702 at Tue May 4 18:42:23 2010, MaxMem= 117964800 cpu: 6.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second 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 RysSet: KIntrp= 899689 KCalc= 225 KAssym= 584945 Leave Link 703 at Tue May 4 18:43:03 2010, MaxMem= 117964800 cpu: 39.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.016065636 RMS 0.003865862 Leave Link 716 at Tue May 4 18:43:03 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue May 4 18:43:04 2010, MaxMem= 117964800 cpu: 0.9 (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= 86.010999127 ECS= 2.331143803 EG= 0.203449492 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545592423 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 119.8300142573 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 May 4 18:43:06 2010, MaxMem= 117964800 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 May 4 18:43:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 18:43:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) SCF restart from the checkpoint file: /work/mvacher/gdv/OniomCI/s0_oniom_cas_63 1gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue May 4 18:43:06 2010, MaxMem= 117964800 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=882390. IEnd= 80165 IEndB= 80165 NGot= 117964800 MDV= 117899967 LenX= 117899967 LenY= 117898626 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= 0.520343904764360E-01 DIIS: error= 1.05D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.520343904764360E-01 IErMin= 1 ErrMin= 1.05D-09 ErrMax= 1.05D-09 EMaxC= 1.00D-01 BMatC= 1.13D-16 BMatP= 1.13D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.75D-10 MaxDP=5.43D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=8.75D-10 MaxDP=5.43D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520343904764E-01 A.U. after 2 cycles Convg = 0.8746D-09 -V/T = 1.0010 KE=-4.958847698922D+01 PE=-1.691561635341D+02 EE= 9.896666065652D+01 Leave Link 502 at Tue May 4 18:43:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 30 NOA= 15 NOB= 15 NVA= 15 NVB= 15 Leave Link 801 at Tue May 4 18:43:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Leave Link 1101 at Tue May 4 18:43:06 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 12. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 117905788. G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Tue May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111100000000000100000000000 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=T SortEE=F KeepMc=T. MDV= 117905565 using IRadAn= 2. Keep J ints in memory in canonical form, NReq=803741. 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. Solving linear equations separately, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 39 RMS=3.69D-01 Max=3.33D+00 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=5.46D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 39 RMS=4.75D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 39 RMS=4.77D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 39 RMS=1.06D-04 Max=9.72D-04 LinEq1: Iter= 5 NonCon= 39 RMS=2.14D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 39 RMS=3.22D-06 Max=1.87D-05 LinEq1: Iter= 7 NonCon= 39 RMS=5.02D-07 Max=3.37D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.76D-08 Max=6.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.43D-08 Max=6.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.68D-09 Max=1.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Tue May 4 18:43:07 2010, MaxMem= 117964800 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 -- -1.43975 -1.15856 -1.15406 -0.85408 -0.84887 Alpha occ. eigenvalues -- -0.65894 -0.60372 -0.56521 -0.52359 -0.52341 Alpha occ. eigenvalues -- -0.49758 -0.43845 -0.43457 -0.35598 -0.34889 Alpha virt. eigenvalues -- 0.01411 0.01901 0.09888 0.15026 0.15148 Alpha virt. eigenvalues -- 0.15864 0.16139 0.16994 0.17010 0.18945 Alpha virt. eigenvalues -- 0.18965 0.20535 0.20640 0.20822 0.22438 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43975 -1.15856 -1.15406 -0.85408 -0.84887 1 1 C 1S 0.37642 0.00226 -0.50332 0.39197 -0.01180 2 1PX 0.06024 0.14695 -0.01030 -0.06314 0.23887 3 1PY 0.10010 -0.07194 -0.01997 -0.09209 -0.11325 4 1PZ -0.01279 0.12624 0.00211 0.03767 0.20316 5 2 C 1S 0.37861 0.43693 -0.24826 -0.18551 0.34440 6 1PX -0.04826 0.07094 0.14928 -0.25980 -0.08715 7 1PY 0.09111 0.07777 0.09479 -0.12000 -0.16825 8 1PZ -0.05626 0.02239 0.04291 -0.08836 0.02720 9 3 C 1S 0.37822 0.43434 0.25297 -0.20579 -0.33288 10 1PX -0.10571 -0.02529 -0.00585 -0.05237 -0.09081 11 1PY -0.01423 -0.10098 0.17115 0.26375 -0.18272 12 1PZ -0.04927 0.03381 -0.05713 -0.11112 -0.00082 13 4 C 1S 0.37579 -0.00254 0.50334 0.39238 -0.01231 14 1PX -0.05121 0.14694 -0.01066 0.02794 -0.23857 15 1PY -0.10587 -0.07215 -0.02070 0.11283 0.11360 16 1PZ -0.00092 0.12557 0.00195 0.01547 -0.20299 17 5 C 1S 0.37813 -0.43687 0.24884 -0.18561 0.34454 18 1PX 0.03749 0.07741 0.13562 0.23284 0.07385 19 1PY -0.08448 0.07371 0.10302 0.13711 0.17618 20 1PZ 0.07236 0.01235 0.06341 0.12941 -0.00781 21 6 C 1S 0.37822 -0.43462 -0.25248 -0.20661 -0.33244 22 1PX 0.09393 -0.01777 0.00815 0.02671 0.10438 23 1PY 0.02136 -0.10545 0.16273 -0.24762 0.17448 24 1PZ 0.06727 0.02219 -0.07818 0.14976 -0.01971 25 7 H 1S 0.10088 0.16510 -0.09365 -0.11096 0.20475 26 8 H 1S 0.10073 0.16406 0.09534 -0.12296 -0.19763 27 9 H 1S 0.10080 -0.16502 0.09406 -0.11050 0.20517 28 10 H 1S 0.10081 -0.16412 -0.09551 -0.12275 -0.19785 29 11 H 1S 0.10296 0.00078 -0.19217 0.23209 -0.00714 30 12 H 1S 0.10289 -0.00127 0.19191 0.23177 -0.00648 6 7 8 9 10 O O O O O Eigenvalues -- -0.65894 -0.60372 -0.56521 -0.52359 -0.52341 1 1 C 1S 0.04228 -0.22955 -0.00094 0.01163 0.06325 2 1PX -0.19482 0.14419 0.28892 0.13288 0.25318 3 1PY -0.25788 0.14583 -0.14267 0.02105 0.32844 4 1PZ 0.07804 -0.08579 0.25077 0.05083 -0.14124 5 2 C 1S 0.03632 0.23353 0.00181 0.05073 0.00826 6 1PX 0.11380 0.08021 -0.33218 -0.13480 -0.13825 7 1PY -0.23374 -0.15471 -0.22676 0.34132 0.04460 8 1PZ 0.20664 0.09141 -0.06849 -0.23355 -0.13050 9 3 C 1S 0.03743 -0.23377 0.00078 0.04451 -0.02692 10 1PX 0.26773 -0.18022 0.00228 -0.30277 0.23877 11 1PY 0.05083 -0.02639 0.39455 -0.11541 -0.03693 12 1PZ 0.18974 -0.07603 -0.10623 -0.14177 0.20920 13 4 C 1S 0.04218 0.22958 0.00129 -0.01286 -0.06373 14 1PX 0.10929 0.04185 0.29151 0.10320 0.10177 15 1PY 0.30807 0.20915 -0.14283 0.03785 0.42199 16 1PZ 0.04811 0.06915 0.24754 0.09424 0.08872 17 5 C 1S 0.03691 -0.23380 -0.00166 -0.05116 -0.00958 18 1PX -0.14282 0.05841 -0.28625 -0.14614 -0.16505 19 1PY 0.25371 -0.14127 -0.25463 0.34514 0.05670 20 1PZ -0.15964 0.12340 -0.13983 -0.21771 -0.09270 21 6 C 1S 0.03650 0.23369 -0.00016 -0.04458 0.02676 22 1PX -0.29691 -0.15682 0.04489 -0.29999 0.26364 23 1PY -0.03398 -0.04140 0.36643 -0.11434 -0.04850 24 1PZ -0.14518 -0.11295 -0.17485 -0.14554 0.17146 25 7 H 1S 0.23373 0.25879 0.00394 -0.31245 -0.12024 26 8 H 1S 0.23421 -0.25883 0.00180 -0.24635 0.22490 27 9 H 1S 0.23405 -0.25841 -0.00359 0.31118 0.11853 28 10 H 1S 0.23396 0.25928 -0.00084 0.24602 -0.22535 29 11 H 1S 0.23657 -0.27619 0.00031 -0.05763 -0.30774 30 12 H 1S 0.23482 0.27724 -0.00012 0.05892 0.31137 11 12 13 14 15 O O O O O Eigenvalues -- -0.49758 -0.43845 -0.43457 -0.35598 -0.34889 1 1 C 1S -0.02372 -0.00025 -0.02228 0.00029 0.02971 2 1PX -0.22407 -0.24532 0.13588 -0.01084 0.19071 3 1PY 0.11106 0.13199 0.30216 0.00866 -0.35153 4 1PZ 0.31779 -0.21896 0.03251 -0.00382 -0.41851 5 2 C 1S -0.01564 0.01113 0.00268 -0.01541 -0.02571 6 1PX -0.10583 0.24319 -0.25917 -0.22470 0.13520 7 1PY 0.25432 -0.11848 -0.20092 0.19281 -0.11507 8 1PZ 0.28703 0.19136 0.15358 0.40600 -0.21253 9 3 C 1S -0.01364 -0.01071 0.00303 -0.01656 0.02452 10 1PX -0.26372 -0.23742 0.05177 -0.25842 -0.16328 11 1PY -0.02003 0.14414 0.32956 0.11839 0.07862 12 1PZ 0.29584 -0.18543 0.12975 0.40732 0.22553 13 4 C 1S -0.02482 -0.00061 -0.02280 -0.00031 -0.03380 14 1PX -0.20359 0.24784 -0.18467 -0.00552 -0.37950 15 1PY 0.13100 -0.13312 -0.27121 0.00428 -0.00770 16 1PZ 0.31552 0.21610 0.04129 -0.01242 0.44016 17 5 C 1S -0.01254 0.01085 0.00296 0.01637 0.02533 18 1PX -0.26253 -0.23133 0.06403 0.29429 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0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 1PY 0.93251 12 1PZ 0.00000 0.98326 13 4 C 1S 0.00000 0.00000 1.21936 14 1PX 0.00000 0.00000 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0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 6 C 1S 1.21757 22 1PX 0.00000 0.98915 23 1PY 0.00000 0.00000 0.93015 24 1PZ 0.00000 0.00000 0.00000 0.99209 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87083 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 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 8 H 1S 0.87091 27 9 H 1S 0.00000 0.87093 28 10 H 1S 0.00000 0.00000 0.87090 29 11 H 1S 0.00000 0.00000 0.00000 0.86814 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86763 Gross orbital populations: 1 1 1 C 1S 1.21873 2 1PX 0.95139 3 1PY 0.99610 4 1PZ 0.96564 5 2 C 1S 1.21739 6 1PX 0.95605 7 1PY 0.96806 8 1PZ 0.98795 9 3 C 1S 1.21758 10 1PX 0.99544 11 1PY 0.93251 12 1PZ 0.98326 13 4 C 1S 1.21936 14 1PX 0.96546 15 1PY 0.97911 16 1PZ 0.96839 17 5 C 1S 1.21769 18 1PX 0.94942 19 1PY 0.96536 20 1PZ 0.99681 21 6 C 1S 1.21757 22 1PX 0.98915 23 1PY 0.93015 24 1PZ 0.99209 25 7 H 1S 0.87083 26 8 H 1S 0.87091 27 9 H 1S 0.87093 28 10 H 1S 0.87090 29 11 H 1S 0.86814 30 12 H 1S 0.86763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128968 7 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 0.870834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868142 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867633 Mulliken atomic charges: 1 1 C -0.131847 2 C -0.129447 3 C -0.128786 4 C -0.132322 5 C -0.129274 6 C -0.128968 7 H 0.129166 8 H 0.129088 9 H 0.129065 10 H 0.129101 11 H 0.131858 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.132367 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000011 2 C -0.000281 3 C 0.000302 4 C 0.000045 5 C -0.000209 6 C 0.000133 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.135245 2 C -0.117876 3 C -0.116417 4 C -0.137375 5 C -0.117061 6 C -0.117084 7 H 0.121714 8 H 0.121509 9 H 0.121506 10 H 0.121616 11 H 0.126885 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.127840 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008360 2 C 0.003838 3 C 0.005092 4 C -0.009536 5 C 0.004445 6 C 0.004531 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.000000 27 H 0.000000 28 H 0.000000 29 C 0.000000 30 H 0.000000 31 H 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3669 Y= 0.2205 Z= 0.5540 Tot= 0.7001 N-N= 1.198300142573D+02 E-N=-1.691561635374D+02 KE=-4.958847698922D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.439751 -2.506890 2 O -1.158556 -2.184641 3 O -1.154065 -2.180034 4 O -0.854077 -1.819405 5 O -0.848870 -1.815335 6 O -0.658939 -1.425237 7 O -0.603717 -1.318919 8 O -0.565207 -1.660952 9 O -0.523588 -1.303368 10 O -0.523406 -1.304926 11 O -0.497585 -1.611605 12 O -0.438454 -1.245497 13 O -0.434571 -1.296486 14 O -0.355984 -1.564239 15 O -0.348890 -1.556704 16 V 0.014112 -1.437013 17 V 0.019008 -1.442276 18 V 0.098876 -1.357796 19 V 0.150262 -0.953218 20 V 0.151476 -0.973333 21 V 0.158639 -1.002010 22 V 0.161393 -0.741636 23 V 0.169941 -1.224994 24 V 0.170102 -1.218440 25 V 0.189455 -0.972441 26 V 0.189646 -0.982865 27 V 0.205351 -1.151380 28 V 0.206401 -1.154446 29 V 0.208216 -1.308377 30 V 0.224376 -1.185858 Total kinetic energy from orbitals=-4.958847698922D+01 Exact polarizability: 51.918 9.189 60.801 23.206 -14.418 31.905 Approx polarizability: 44.530 8.681 53.056 20.387 -12.777 26.637 Leave Link 601 at Tue May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue May 4 18:43:07 2010, MaxMem= 117964800 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 May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 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= 100127 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 May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.44358941D-01 8.67661637D-02 2.17960615D-01 Polarizability= 5.19179333D+01 9.18948122D+00 6.08014746D+01 2.32059685D+01-1.44179667D+01 3.19051022D+01 HyperPolar = 2.08242278D+00-2.36866967D+00 3.50497682D-01 1.80131524D+00 5.77989002D-01 5.00605777D-01 1.58563000D+00-1.72675848D+00 4.84399394D-01 -3.00456515D+00 Cartesian Forces: Max 0.031398932 RMS 0.008338101 Leave Link 716 at Tue May 4 18:43:07 2010, MaxMem= 117964800 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: 0.052034390476 ONIOM: gridpoint 2 method: high system: model energy: -230.759362471344 ONIOM: gridpoint 3 method: low system: real energy: -0.011115630773 ONIOM: extrapolated energy = -230.822512492593 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue May 4 18:43:07 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Full mass-weighted force constant matrix: Low frequencies --- -1.1256 -0.6664 -0.1336 0.0944 0.1767 0.3705 Low frequencies --- 93.3142 109.0722 147.4836 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 93.3142 109.0722 147.4836 Red. masses -- 2.7348 2.4664 3.6371 Frc consts -- 0.0140 0.0173 0.0466 %ModelSys -- 26.9082 12.4372 17.7215 %RealSys -- 73.0918 87.5628 82.2785 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 -0.03 0.04 -0.03 0.12 0.10 2 6 0.06 -0.04 -0.11 0.09 0.01 -0.02 -0.04 0.12 0.10 3 6 0.08 -0.05 -0.10 0.06 0.02 -0.08 0.03 0.08 -0.02 4 6 0.04 -0.01 0.01 -0.01 0.01 -0.04 0.07 0.06 -0.09 5 6 -0.04 0.05 0.10 -0.05 -0.02 0.03 0.06 0.05 -0.07 6 6 -0.06 0.06 0.09 -0.01 -0.04 0.07 0.01 0.07 0.01 7 1 0.11 -0.08 -0.18 0.14 0.02 -0.04 -0.06 0.15 0.15 8 1 0.12 -0.09 -0.16 0.09 0.05 -0.13 0.04 0.08 -0.03 9 1 -0.08 0.09 0.18 -0.11 -0.03 0.06 0.09 0.03 -0.12 10 1 -0.11 0.11 0.17 -0.04 -0.06 0.13 0.02 0.06 0.00 11 6 0.03 0.00 0.02 0.08 -0.02 0.10 0.00 0.06 0.03 12 1 0.06 0.00 0.00 0.07 0.12 0.31 0.04 0.05 -0.03 13 1 0.01 0.00 0.04 0.22 -0.20 0.12 0.03 0.10 -0.01 14 6 0.05 -0.03 0.06 -0.06 0.10 -0.14 -0.06 -0.11 0.09 15 1 -0.02 -0.10 0.09 0.14 0.18 -0.32 -0.15 -0.18 0.14 16 1 0.13 -0.04 0.12 -0.29 0.16 -0.25 0.07 -0.20 0.07 17 6 0.05 0.04 -0.01 -0.13 0.03 -0.04 -0.16 -0.08 0.11 18 1 0.07 0.15 -0.11 -0.13 0.01 0.02 -0.18 -0.13 0.26 19 1 0.17 0.01 0.04 -0.19 -0.03 -0.08 -0.31 0.00 0.06 20 6 -0.14 0.01 0.00 -0.06 0.06 0.03 -0.04 -0.09 -0.01 21 1 -0.28 0.02 -0.03 -0.09 0.09 0.03 0.00 -0.19 -0.02 22 1 -0.14 -0.09 0.14 -0.05 0.12 0.08 -0.03 0.00 -0.06 23 6 0.08 -0.03 0.05 -0.04 0.02 -0.04 0.05 0.06 -0.07 24 1 0.15 -0.01 0.07 -0.10 0.03 -0.03 -0.02 0.09 -0.05 25 1 0.06 -0.08 0.09 -0.02 0.05 -0.08 0.07 0.08 -0.12 26 6 0.05 -0.01 0.01 -0.01 -0.03 0.02 0.07 -0.04 0.00 27 1 0.10 -0.04 0.09 -0.01 -0.04 0.05 0.08 -0.08 0.11 28 1 0.09 0.08 -0.04 -0.03 -0.02 0.05 0.07 0.03 0.00 29 6 -0.07 -0.08 -0.04 0.03 -0.08 -0.01 0.03 -0.17 -0.09 30 1 -0.19 -0.14 -0.10 -0.03 -0.11 -0.09 -0.06 -0.21 -0.18 31 1 -0.02 -0.19 0.00 0.11 -0.15 -0.02 0.11 -0.29 -0.05 32 6 -0.13 0.08 -0.10 0.04 -0.03 0.06 0.01 -0.07 -0.07 33 1 -0.23 0.23 -0.05 0.08 -0.09 0.04 -0.01 -0.02 -0.05 34 1 -0.06 0.12 -0.27 0.09 0.01 0.16 0.06 -0.05 -0.12 4 5 6 A A A Frequencies -- 159.1988 194.0893 242.7122 Red. masses -- 2.6205 2.7780 2.6389 Frc consts -- 0.0391 0.0617 0.0916 %ModelSys -- 7.6870 24.0712 11.3672 %RealSys -- 92.3130 75.9288 88.6328 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.02 -0.02 -0.04 0.01 -0.01 0.02 2 6 0.01 -0.01 -0.02 -0.02 0.03 0.04 -0.04 0.02 0.12 3 6 0.07 -0.04 -0.02 -0.04 0.03 0.03 -0.05 0.03 0.13 4 6 0.11 -0.02 -0.03 -0.02 0.00 -0.05 -0.01 0.00 0.05 5 6 0.10 0.02 -0.03 0.06 -0.06 -0.14 -0.03 0.01 0.08 6 6 0.04 0.06 -0.01 0.08 -0.08 -0.14 -0.01 0.01 0.06 7 1 -0.02 -0.03 -0.02 -0.06 0.06 0.10 -0.06 0.03 0.14 8 1 0.06 -0.07 -0.01 -0.08 0.08 0.08 -0.07 0.04 0.15 9 1 0.13 0.03 -0.03 0.08 -0.10 -0.21 -0.02 0.02 0.08 10 1 0.03 0.09 -0.01 0.12 -0.12 -0.21 -0.01 0.00 0.06 11 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.02 -0.04 -0.08 12 1 -0.05 0.03 -0.06 -0.02 0.00 -0.02 -0.06 -0.09 -0.10 13 1 -0.05 0.11 -0.04 -0.06 0.05 0.02 0.00 0.02 -0.13 14 6 -0.01 0.05 0.01 0.05 0.07 0.03 -0.01 0.00 -0.10 15 1 -0.01 0.09 0.03 0.04 0.07 0.05 0.06 0.08 -0.12 16 1 -0.03 0.03 -0.03 0.06 0.09 0.06 -0.10 0.03 -0.14 17 6 0.01 -0.01 0.05 0.09 0.08 0.00 0.07 -0.07 -0.06 18 1 0.02 0.02 -0.02 0.11 0.17 -0.13 0.09 0.00 -0.20 19 1 0.07 -0.08 0.06 0.23 0.00 0.05 0.22 -0.21 -0.02 20 6 -0.06 0.00 0.14 -0.09 0.06 0.08 -0.09 -0.05 0.12 21 1 -0.17 0.02 0.11 -0.20 0.10 0.05 -0.41 0.02 0.04 22 1 -0.06 -0.03 0.25 -0.09 -0.03 0.21 -0.08 -0.12 0.46 23 6 0.03 -0.02 0.03 -0.07 0.00 -0.02 0.03 0.03 -0.08 24 1 0.16 0.00 0.05 -0.20 0.03 0.00 -0.01 -0.04 -0.13 25 1 -0.06 0.00 0.21 -0.02 0.04 -0.13 0.06 0.07 -0.13 26 6 -0.17 -0.11 -0.14 0.02 -0.06 0.10 0.06 0.07 -0.07 27 1 -0.44 -0.01 -0.26 0.09 -0.10 0.19 0.13 0.04 -0.02 28 1 -0.13 -0.40 -0.22 0.00 0.05 0.14 0.06 0.15 -0.06 29 6 -0.05 0.01 -0.05 -0.01 -0.15 0.04 0.03 0.01 -0.11 30 1 -0.03 0.01 -0.03 -0.18 -0.23 -0.07 0.02 0.00 -0.13 31 1 0.01 0.09 -0.14 0.13 -0.30 0.06 0.05 -0.03 -0.10 32 6 0.00 -0.01 0.10 -0.05 0.07 0.05 0.05 -0.01 -0.04 33 1 0.12 -0.04 0.09 -0.14 0.15 0.07 0.14 0.05 -0.02 34 1 -0.01 -0.02 0.18 0.04 0.12 -0.06 0.05 -0.01 -0.04 7 8 9 A A A Frequencies -- 282.9954 327.4738 342.2974 Red. masses -- 2.4917 2.3390 2.2831 Frc consts -- 0.1176 0.1478 0.1576 %ModelSys -- 4.4741 6.5458 13.3836 %RealSys -- 95.5259 93.4542 86.6164 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.02 0.03 0.05 0.05 -0.03 0.03 2 6 -0.01 0.01 0.07 -0.04 0.04 0.07 0.09 -0.07 -0.03 3 6 0.00 0.01 0.04 -0.02 0.03 0.02 0.09 -0.04 -0.01 4 6 0.01 0.00 0.01 0.01 0.01 -0.03 0.02 -0.01 0.07 5 6 -0.01 0.01 0.06 -0.03 0.02 0.03 0.03 -0.03 0.08 6 6 -0.02 0.02 0.08 -0.05 0.04 0.07 0.07 -0.03 0.04 7 1 -0.01 0.01 0.07 -0.05 0.06 0.10 0.14 -0.10 -0.09 8 1 0.01 0.01 0.04 -0.02 0.04 0.02 0.13 -0.07 -0.07 9 1 -0.02 0.01 0.07 -0.05 0.03 0.04 0.01 -0.02 0.11 10 1 -0.04 0.02 0.10 -0.07 0.04 0.11 0.06 -0.02 0.06 11 6 -0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.11 0.06 -0.09 12 1 -0.04 -0.08 -0.11 -0.04 0.04 0.08 -0.26 -0.15 -0.25 13 1 -0.05 0.08 -0.07 0.02 -0.03 0.02 -0.21 0.32 -0.19 14 6 0.02 -0.05 0.05 -0.02 0.09 -0.06 -0.04 0.04 0.01 15 1 -0.16 -0.23 0.13 0.14 0.26 -0.12 -0.08 0.08 0.09 16 1 0.24 -0.06 0.23 -0.23 0.18 -0.14 -0.02 0.01 -0.01 17 6 0.04 0.12 -0.16 0.14 -0.04 -0.01 -0.02 -0.01 0.05 18 1 0.06 0.20 -0.24 0.14 -0.11 -0.07 -0.03 -0.08 0.09 19 1 0.16 0.19 -0.09 0.20 -0.03 0.01 -0.07 0.02 0.03 20 6 -0.03 0.11 -0.15 0.15 -0.06 -0.06 0.05 -0.01 0.00 21 1 -0.05 0.20 -0.13 0.27 -0.08 -0.03 0.15 -0.06 0.02 22 1 -0.02 0.13 -0.11 0.12 -0.13 -0.22 0.05 0.00 -0.11 23 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.12 0.06 -0.07 24 1 -0.09 0.01 -0.02 -0.01 0.04 0.03 -0.36 -0.03 -0.15 25 1 -0.03 0.09 -0.03 -0.02 0.01 0.03 -0.06 0.26 -0.22 26 6 -0.07 -0.07 -0.01 -0.06 -0.11 -0.01 -0.05 0.05 0.02 27 1 -0.18 -0.04 -0.01 -0.22 -0.07 -0.03 0.02 0.02 0.07 28 1 -0.08 -0.17 0.00 -0.05 -0.25 -0.03 -0.08 0.14 0.07 29 6 0.04 -0.09 -0.02 0.01 -0.09 0.01 -0.01 -0.03 -0.04 30 1 0.03 -0.09 -0.06 -0.07 -0.13 0.00 -0.08 -0.06 -0.14 31 1 0.10 -0.11 -0.04 0.07 -0.12 -0.01 0.08 -0.13 -0.02 32 6 0.06 -0.08 0.03 -0.04 0.04 -0.06 -0.01 0.03 -0.01 33 1 0.13 -0.32 -0.05 -0.23 0.22 0.00 -0.04 0.09 0.01 34 1 0.11 -0.04 0.29 -0.02 0.05 -0.33 -0.01 0.03 -0.08 10 11 12 A A A Frequencies -- 365.4849 382.7242 393.8684 Red. masses -- 2.6416 2.3919 2.2850 Frc consts -- 0.2079 0.2064 0.2089 %ModelSys -- 15.4690 12.8385 34.2764 %RealSys -- 84.5310 87.1615 65.7236 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.13 -0.07 0.00 -0.02 -0.04 0.03 -0.06 2 6 -0.03 -0.02 -0.03 -0.02 -0.04 -0.09 -0.01 -0.05 -0.10 3 6 -0.08 0.00 0.10 -0.02 -0.03 0.04 -0.03 -0.03 0.13 4 6 -0.06 0.00 0.10 0.01 0.02 0.08 0.07 -0.04 0.04 5 6 -0.06 0.04 0.09 0.10 0.00 -0.02 0.10 0.00 -0.03 6 6 0.00 0.00 -0.07 0.01 0.03 -0.03 -0.08 0.11 0.06 7 1 -0.06 -0.04 -0.03 -0.01 -0.08 -0.15 -0.03 -0.14 -0.19 8 1 -0.11 0.00 0.15 -0.03 -0.10 0.07 -0.09 -0.06 0.24 9 1 -0.07 0.08 0.15 0.16 -0.01 -0.08 0.22 0.04 -0.07 10 1 0.02 0.00 -0.11 0.03 0.10 -0.07 -0.13 0.22 0.13 11 6 0.07 -0.02 -0.03 -0.02 0.01 0.13 0.06 -0.02 0.02 12 1 0.12 0.00 -0.04 0.07 0.17 0.30 0.16 0.10 0.10 13 1 0.01 -0.07 0.04 0.05 -0.21 0.23 0.11 -0.17 0.09 14 6 0.11 0.00 0.00 -0.06 0.04 0.04 0.03 -0.03 -0.01 15 1 0.10 -0.03 -0.01 0.01 0.10 0.00 0.03 -0.06 -0.04 16 1 0.14 -0.03 -0.02 -0.16 0.10 0.03 0.04 -0.04 -0.01 17 6 -0.08 0.04 0.09 0.08 -0.01 -0.01 -0.03 0.00 0.00 18 1 -0.11 0.00 0.32 0.09 -0.01 -0.15 -0.03 0.01 0.04 19 1 -0.33 0.08 -0.01 0.23 0.01 0.06 -0.07 -0.01 -0.02 20 6 0.04 0.05 0.01 0.02 -0.05 -0.05 -0.02 0.01 0.01 21 1 0.13 -0.03 0.03 0.04 -0.04 -0.05 -0.04 0.01 0.00 22 1 0.05 0.13 -0.08 0.01 -0.08 -0.08 -0.01 0.02 0.04 23 6 0.01 0.00 0.05 -0.02 0.05 0.05 -0.06 0.02 -0.11 24 1 0.14 -0.03 0.03 0.03 0.00 0.01 -0.40 -0.06 -0.19 25 1 -0.03 -0.04 0.15 -0.05 0.07 0.10 0.03 0.26 -0.34 26 6 -0.06 0.00 -0.05 -0.03 0.13 0.00 0.01 -0.07 0.01 27 1 -0.19 0.02 -0.03 0.07 0.07 0.12 -0.03 -0.04 -0.04 28 1 -0.05 -0.10 -0.09 -0.02 0.28 -0.01 -0.03 -0.12 0.07 29 6 0.05 -0.10 -0.11 -0.04 -0.05 -0.13 0.03 0.01 0.07 30 1 -0.13 -0.18 -0.25 -0.11 -0.07 -0.29 0.09 0.04 0.17 31 1 0.28 -0.26 -0.14 0.07 -0.21 -0.08 -0.06 0.11 0.05 32 6 0.05 0.07 -0.01 0.01 -0.09 -0.01 0.00 0.03 -0.01 33 1 0.03 0.15 0.01 0.15 -0.23 -0.05 -0.09 0.10 0.01 34 1 0.12 0.11 -0.09 -0.03 -0.12 0.18 0.02 0.05 -0.12 13 14 15 A A A Frequencies -- 437.3202 465.7572 481.5410 Red. masses -- 2.2647 2.6585 2.9593 Frc consts -- 0.2552 0.3398 0.4043 %ModelSys -- 6.8497 47.1695 28.7640 %RealSys -- 93.1503 52.8305 71.2360 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 0.03 -0.08 0.10 -0.02 -0.01 2 6 -0.02 0.00 0.05 -0.08 0.05 0.06 0.13 -0.05 -0.07 3 6 0.00 -0.02 0.03 0.09 -0.06 -0.04 -0.10 0.08 0.11 4 6 0.03 -0.05 -0.06 0.03 -0.04 0.05 -0.08 0.01 -0.01 5 6 -0.01 0.00 -0.02 -0.07 0.06 0.17 -0.05 0.00 -0.05 6 6 -0.06 0.04 0.06 0.05 -0.01 -0.16 -0.01 0.00 0.06 7 1 -0.06 0.00 0.07 -0.22 0.06 0.17 0.20 -0.06 -0.13 8 1 -0.03 0.02 0.06 0.15 -0.12 -0.11 -0.17 0.19 0.19 9 1 0.01 0.02 0.00 -0.11 0.16 0.35 -0.05 -0.03 -0.10 10 1 -0.11 0.05 0.14 0.11 -0.01 -0.27 -0.06 -0.04 0.17 11 6 0.04 0.00 -0.05 0.02 0.06 0.04 -0.02 0.11 0.00 12 1 0.03 -0.05 -0.12 0.08 0.15 0.12 -0.14 -0.02 -0.09 13 1 0.00 0.06 -0.06 0.01 -0.06 0.12 -0.14 0.28 -0.03 14 6 0.10 0.04 -0.02 0.03 0.07 0.03 0.04 0.13 0.05 15 1 0.14 0.08 -0.05 0.07 0.12 0.01 0.09 0.23 0.05 16 1 0.04 0.04 -0.06 -0.03 0.08 -0.02 -0.06 0.13 -0.05 17 6 0.02 0.02 0.04 0.03 0.02 0.06 0.01 0.03 0.11 18 1 0.01 0.02 0.15 0.03 0.07 0.06 0.02 0.09 0.14 19 1 -0.09 0.02 -0.01 0.04 0.03 0.06 -0.02 0.06 0.10 20 6 0.04 0.02 0.00 -0.05 -0.03 -0.05 -0.08 -0.05 -0.08 21 1 0.30 0.05 0.08 -0.09 -0.07 -0.06 -0.17 -0.13 -0.11 22 1 0.02 -0.01 -0.28 -0.06 -0.06 -0.02 -0.08 -0.05 0.00 23 6 0.03 -0.06 -0.07 -0.01 -0.01 -0.08 0.04 -0.03 0.00 24 1 0.00 -0.07 -0.08 -0.25 -0.08 -0.15 0.11 0.00 0.02 25 1 0.05 -0.06 -0.11 0.06 0.16 -0.26 0.03 -0.13 0.02 26 6 0.06 0.01 -0.03 0.03 -0.06 -0.01 0.04 -0.06 -0.01 27 1 0.30 -0.06 0.05 0.03 -0.05 -0.03 0.00 -0.05 -0.02 28 1 0.08 0.26 -0.05 0.02 -0.07 0.00 0.04 -0.10 -0.03 29 6 -0.15 0.00 -0.05 -0.02 0.00 0.03 0.01 -0.03 0.00 30 1 -0.27 -0.07 -0.12 0.12 0.07 0.16 0.19 0.06 0.17 31 1 -0.03 -0.09 -0.06 -0.20 0.14 0.04 -0.21 0.12 0.03 32 6 -0.10 -0.02 0.15 -0.02 -0.09 -0.04 0.01 -0.14 -0.10 33 1 0.09 -0.21 0.09 0.01 -0.19 -0.07 0.05 -0.27 -0.13 34 1 -0.18 -0.08 0.40 -0.04 -0.10 0.08 0.01 -0.13 0.05 16 17 18 A A A Frequencies -- 534.4630 550.5081 628.2618 Red. masses -- 3.7488 3.2045 2.1966 Frc consts -- 0.6309 0.5722 0.5108 %ModelSys -- 23.9398 19.0076 63.1607 %RealSys -- 76.0602 80.9924 36.8393 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.08 0.06 0.14 0.04 -0.09 0.09 0.15 2 6 -0.03 0.00 0.11 0.12 -0.02 -0.02 -0.01 0.00 -0.04 3 6 0.09 -0.11 -0.05 0.01 0.02 0.10 -0.02 0.00 -0.03 4 6 -0.07 -0.13 0.04 -0.13 -0.08 0.09 -0.11 0.04 0.15 5 6 0.02 -0.03 -0.10 -0.09 0.04 0.00 0.00 -0.01 -0.01 6 6 -0.09 0.06 0.01 0.02 0.01 -0.09 0.01 -0.01 -0.02 7 1 -0.13 -0.07 0.08 0.11 -0.10 -0.12 0.14 -0.12 -0.29 8 1 0.15 -0.08 -0.14 0.02 0.13 0.04 0.15 -0.09 -0.28 9 1 0.15 0.02 -0.12 -0.01 0.08 0.01 0.21 -0.11 -0.31 10 1 -0.08 -0.01 0.03 0.05 -0.13 -0.11 0.20 -0.15 -0.33 11 6 0.09 0.06 -0.04 0.04 0.18 0.03 0.01 -0.08 -0.01 12 1 0.12 0.02 -0.13 0.09 0.28 0.16 0.00 -0.17 -0.15 13 1 0.12 0.13 -0.10 0.23 0.05 -0.01 -0.01 0.06 -0.09 14 6 0.11 0.04 -0.04 -0.14 -0.05 -0.01 0.06 -0.01 -0.01 15 1 0.17 0.09 -0.08 -0.33 -0.21 0.13 0.21 0.09 -0.13 16 1 0.04 0.03 -0.11 0.13 -0.18 0.06 -0.11 0.08 -0.06 17 6 0.02 0.02 0.03 0.00 -0.05 -0.09 0.02 0.01 0.01 18 1 0.01 0.06 0.18 0.01 -0.11 -0.29 0.01 0.05 0.09 19 1 -0.12 0.01 -0.03 0.20 -0.07 -0.01 -0.06 0.01 -0.02 20 6 -0.02 -0.01 -0.03 0.06 -0.01 0.04 -0.02 0.01 -0.01 21 1 -0.21 -0.03 -0.08 0.15 0.04 0.07 0.02 0.02 0.00 22 1 -0.02 0.00 0.16 0.05 -0.01 -0.05 -0.02 0.00 -0.04 23 6 -0.17 -0.14 0.09 0.00 -0.12 -0.04 0.08 0.04 -0.03 24 1 -0.02 -0.18 0.06 0.02 -0.19 -0.09 -0.03 -0.03 -0.09 25 1 -0.22 -0.19 0.22 0.02 -0.15 -0.08 0.14 0.08 -0.17 26 6 -0.09 0.08 0.04 0.03 -0.05 -0.05 0.05 -0.04 -0.02 27 1 0.12 0.04 0.04 0.10 -0.06 -0.08 -0.15 0.01 -0.05 28 1 -0.14 0.26 0.15 0.03 0.00 -0.06 0.08 -0.23 -0.10 29 6 0.06 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 30 1 0.13 0.06 -0.09 -0.11 -0.06 0.00 -0.03 -0.03 0.04 31 1 0.04 -0.03 0.01 0.06 -0.02 -0.07 -0.02 0.01 -0.01 32 6 0.08 -0.03 -0.10 -0.02 0.04 0.06 -0.03 0.00 0.02 33 1 0.03 -0.01 -0.09 -0.02 0.12 0.08 0.01 -0.05 0.00 34 1 0.11 0.00 -0.13 -0.04 0.03 -0.01 -0.02 0.00 0.08 19 20 21 A A A Frequencies -- 689.0381 756.6053 781.5376 Red. masses -- 6.1951 2.8286 1.3027 Frc consts -- 1.7330 0.9540 0.4688 %ModelSys -- 86.5533 39.2649 1.6936 %RealSys -- 13.4467 60.7351 98.3064 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.06 -0.09 0.10 0.15 -0.02 0.02 0.04 2 6 0.01 0.29 -0.16 0.04 -0.03 -0.11 0.00 -0.02 -0.02 3 6 0.24 0.19 0.13 -0.06 0.03 0.10 -0.02 0.00 0.01 4 6 0.07 -0.04 0.07 0.13 -0.02 -0.16 0.03 0.00 -0.03 5 6 0.03 -0.32 0.10 -0.05 0.06 0.10 -0.02 -0.02 0.02 6 6 -0.28 -0.16 -0.07 0.08 -0.02 -0.09 0.00 -0.03 -0.01 7 1 -0.04 0.20 -0.24 0.07 -0.09 -0.20 0.01 -0.03 -0.04 8 1 0.20 0.10 0.23 -0.11 0.02 0.19 -0.03 -0.02 0.02 9 1 0.14 -0.27 0.08 -0.13 0.10 0.22 -0.03 -0.04 0.01 10 1 -0.31 -0.04 -0.06 0.15 -0.05 -0.21 0.01 -0.05 -0.01 11 6 -0.03 0.01 -0.03 0.00 -0.08 0.03 -0.02 0.03 0.00 12 1 -0.04 -0.07 -0.15 0.00 -0.20 -0.17 -0.01 0.10 0.10 13 1 -0.11 0.13 -0.06 -0.02 0.11 -0.08 0.05 -0.05 0.01 14 6 -0.01 0.01 0.00 0.01 -0.05 0.02 0.01 0.03 -0.03 15 1 -0.01 0.04 0.01 0.22 0.08 -0.15 -0.13 -0.05 0.10 16 1 -0.03 0.01 -0.02 -0.24 0.08 -0.05 0.16 0.00 0.08 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.06 0.00 -0.04 18 1 0.00 -0.01 -0.02 0.00 0.04 -0.01 -0.03 -0.25 0.39 19 1 0.01 0.00 0.01 0.01 0.03 0.01 -0.39 0.15 -0.19 20 6 0.00 0.00 0.00 0.00 0.03 0.00 0.07 -0.01 -0.03 21 1 0.01 -0.01 0.00 0.01 0.04 0.00 -0.37 0.15 -0.11 22 1 0.00 0.01 -0.01 0.01 0.05 0.00 0.05 -0.19 0.41 23 6 0.03 -0.01 0.03 -0.07 -0.04 -0.01 0.01 0.01 0.00 24 1 0.18 -0.01 0.05 0.09 0.06 0.07 -0.04 0.04 0.02 25 1 -0.02 -0.07 0.16 -0.15 -0.07 0.18 0.03 0.03 -0.04 26 6 0.01 0.00 0.00 -0.05 -0.03 -0.02 0.01 0.00 0.02 27 1 0.03 -0.01 0.01 0.29 -0.12 0.08 -0.05 0.02 -0.01 28 1 0.03 0.02 -0.02 -0.09 0.32 0.10 0.02 -0.07 -0.02 29 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.01 30 1 0.00 -0.01 0.02 0.09 0.03 0.09 -0.14 -0.04 -0.07 31 1 0.00 0.00 0.00 -0.05 0.10 -0.04 0.05 -0.09 0.03 32 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 33 1 0.01 -0.01 0.00 -0.02 0.05 0.01 0.01 -0.08 -0.03 34 1 0.01 0.00 0.00 0.06 0.04 -0.04 -0.10 -0.05 0.07 22 23 24 A A A Frequencies -- 795.9391 811.3682 830.7924 Red. masses -- 1.4481 1.4395 2.1370 Frc consts -- 0.5405 0.5583 0.8690 %ModelSys -- 19.6745 86.6082 33.3037 %RealSys -- 80.3255 13.3918 66.6963 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.04 -0.04 0.00 0.00 -0.05 -0.05 2 6 -0.02 0.05 0.03 0.00 -0.01 -0.07 0.03 0.10 0.01 3 6 -0.01 0.02 0.01 0.05 0.03 -0.08 0.06 0.06 0.00 4 6 -0.04 0.02 0.04 0.01 -0.02 0.05 -0.09 -0.02 0.06 5 6 0.05 0.01 0.01 -0.05 0.02 0.03 0.07 0.08 -0.07 6 6 0.03 0.01 0.04 -0.02 0.08 0.04 0.06 0.05 -0.02 7 1 0.16 -0.06 -0.21 -0.22 0.24 0.39 0.12 0.09 -0.06 8 1 0.17 -0.06 -0.26 -0.26 0.16 0.37 0.06 0.14 -0.03 9 1 0.05 -0.01 -0.01 0.25 -0.07 -0.34 -0.11 0.22 0.27 10 1 0.04 0.05 0.01 0.21 -0.11 -0.34 -0.07 0.23 0.17 11 6 -0.03 -0.02 -0.02 0.00 -0.02 0.03 -0.04 -0.09 0.04 12 1 -0.01 0.08 0.11 -0.07 -0.09 -0.01 -0.04 -0.18 -0.11 13 1 -0.01 -0.15 0.06 -0.04 0.06 0.00 -0.17 0.01 0.05 14 6 0.01 0.04 -0.02 -0.01 0.00 0.01 -0.04 -0.07 0.07 15 1 -0.12 -0.06 0.08 0.00 -0.01 -0.01 0.19 0.11 -0.10 16 1 0.16 0.01 0.10 -0.03 0.02 0.03 -0.36 0.09 -0.02 17 6 0.01 0.03 -0.02 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 -0.01 -0.04 0.11 -0.01 -0.06 0.04 -0.02 -0.14 0.07 19 1 -0.13 0.04 -0.07 -0.06 0.05 -0.03 -0.08 0.15 0.00 20 6 0.03 0.01 0.03 0.03 0.01 0.00 0.04 0.02 -0.04 21 1 0.01 0.09 0.03 -0.05 0.06 -0.01 -0.23 0.07 -0.09 22 1 0.03 -0.01 0.06 0.03 -0.01 0.08 0.03 -0.06 0.23 23 6 -0.02 0.00 -0.03 -0.01 -0.03 0.02 -0.04 -0.10 0.01 24 1 0.15 0.02 0.00 -0.04 -0.08 -0.03 -0.08 -0.15 -0.05 25 1 -0.08 -0.06 0.13 -0.01 0.05 0.01 -0.01 -0.10 -0.06 26 6 -0.04 -0.06 -0.05 -0.01 -0.03 -0.02 0.01 -0.05 -0.01 27 1 0.28 -0.17 0.16 0.12 -0.07 0.05 0.10 -0.05 -0.09 28 1 -0.04 0.33 0.01 -0.01 0.13 -0.01 -0.01 -0.02 0.02 29 6 -0.03 -0.07 -0.04 -0.02 -0.02 -0.02 -0.01 0.02 0.01 30 1 0.23 0.06 0.25 0.05 0.01 0.08 -0.15 -0.07 -0.01 31 1 -0.25 0.25 -0.10 -0.07 0.08 -0.05 0.11 -0.05 -0.02 32 6 0.01 -0.04 0.02 0.01 -0.01 0.01 0.00 0.06 -0.02 33 1 -0.08 0.14 0.08 -0.01 0.04 0.02 0.08 -0.12 -0.07 34 1 0.07 0.01 -0.17 0.02 0.00 -0.05 -0.06 0.02 0.18 25 26 27 A A A Frequencies -- 851.6019 888.9591 913.3459 Red. masses -- 1.6194 2.1072 1.8767 Frc consts -- 0.6919 0.9811 0.9224 %ModelSys -- 83.2349 15.5716 8.1898 %RealSys -- 16.7651 84.4284 91.8102 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.06 0.04 -0.01 -0.06 0.03 0.01 -0.03 2 6 -0.01 -0.02 -0.07 0.04 -0.07 0.07 -0.02 -0.04 0.03 3 6 -0.03 -0.02 -0.08 0.05 -0.05 0.06 -0.04 -0.03 0.00 4 6 -0.06 0.02 0.07 0.01 0.01 -0.01 0.02 0.03 0.00 5 6 0.07 -0.06 -0.03 -0.05 0.03 -0.06 -0.02 -0.03 0.00 6 6 0.05 -0.06 -0.04 -0.10 0.00 -0.07 -0.04 -0.03 -0.01 7 1 -0.22 0.18 0.30 -0.04 -0.14 0.04 -0.05 -0.05 0.02 8 1 -0.24 0.02 0.25 0.17 -0.07 -0.12 0.06 -0.11 -0.13 9 1 -0.27 0.04 0.38 0.04 0.05 -0.10 0.02 -0.09 -0.11 10 1 -0.23 0.20 0.42 -0.15 -0.03 0.01 -0.08 -0.04 0.07 11 6 0.02 0.03 0.02 0.04 0.03 0.09 0.06 0.06 0.00 12 1 0.01 -0.04 -0.07 -0.02 -0.20 -0.21 0.06 0.00 -0.09 13 1 0.04 0.13 -0.06 -0.17 0.32 0.03 0.06 0.15 -0.07 14 6 0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.03 -0.05 0.01 15 1 0.04 -0.02 -0.04 0.20 0.05 -0.15 0.07 0.04 -0.05 16 1 0.02 0.01 0.00 -0.28 0.08 -0.03 -0.13 -0.09 -0.14 17 6 0.01 0.01 -0.03 -0.02 0.01 -0.07 -0.01 -0.03 0.03 18 1 0.00 0.02 0.04 -0.04 -0.08 0.00 0.00 -0.10 -0.10 19 1 -0.06 0.00 -0.06 -0.08 0.17 -0.06 0.11 0.00 0.07 20 6 0.01 0.00 0.02 0.04 0.00 -0.02 0.06 0.05 0.00 21 1 0.05 0.06 0.03 -0.11 0.22 -0.02 -0.07 -0.05 -0.04 22 1 0.00 0.00 -0.01 0.03 -0.04 0.16 0.06 0.05 0.13 23 6 0.03 0.03 0.01 0.05 0.08 -0.04 0.01 0.06 0.07 24 1 0.00 -0.02 -0.04 0.14 0.10 -0.02 -0.18 0.17 0.14 25 1 0.05 0.05 -0.05 0.02 0.06 0.03 0.04 0.17 -0.01 26 6 0.01 0.00 -0.02 -0.01 0.05 -0.01 -0.01 -0.09 0.02 27 1 -0.03 -0.02 0.07 -0.09 0.04 0.08 0.08 -0.16 0.25 28 1 0.04 0.03 -0.07 0.02 0.04 -0.06 0.03 0.14 -0.04 29 6 -0.01 -0.04 -0.03 -0.02 -0.03 0.01 -0.04 -0.03 -0.07 30 1 0.11 0.03 0.10 0.08 0.04 -0.01 0.04 -0.02 0.24 31 1 -0.13 0.11 -0.05 -0.08 0.03 0.01 -0.18 0.20 -0.11 32 6 0.00 -0.03 0.02 0.00 -0.07 0.08 0.01 0.13 -0.08 33 1 -0.05 0.10 0.06 -0.25 0.20 0.15 0.32 -0.18 -0.16 34 1 0.04 0.00 -0.11 0.04 -0.04 -0.28 -0.01 0.10 0.37 28 29 30 A A A Frequencies -- 919.2008 937.7412 984.9859 Red. masses -- 2.5305 1.9648 1.2829 Frc consts -- 1.2598 1.0180 0.7333 %ModelSys -- 27.1306 14.5359 97.1387 %RealSys -- 72.8694 85.4641 2.8613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 6 0.10 -0.05 0.05 -0.06 0.08 -0.01 -0.02 0.00 0.01 3 6 0.13 0.01 0.05 -0.08 0.03 -0.01 0.01 -0.02 -0.02 4 6 0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.01 0.00 0.01 5 6 -0.07 0.08 -0.12 0.01 -0.01 0.02 0.05 -0.04 -0.07 6 6 -0.08 0.00 -0.09 0.03 0.00 0.04 -0.06 0.03 0.08 7 1 0.08 -0.09 0.03 0.15 -0.02 -0.27 0.05 -0.10 -0.16 8 1 0.01 0.18 0.22 -0.01 -0.03 -0.13 -0.12 0.00 0.18 9 1 -0.16 0.19 0.10 -0.01 -0.04 0.00 -0.38 0.13 0.51 10 1 -0.12 -0.06 -0.02 0.08 -0.02 -0.05 0.31 -0.30 -0.51 11 6 -0.08 -0.13 -0.05 0.04 0.03 0.06 0.02 0.02 0.01 12 1 -0.08 0.02 0.16 -0.03 -0.13 -0.11 0.01 0.00 -0.02 13 1 0.02 -0.35 0.04 -0.10 0.25 0.01 0.00 0.07 -0.01 14 6 0.00 0.04 -0.03 0.02 0.03 0.00 -0.01 0.00 0.00 15 1 -0.13 -0.05 0.09 0.01 -0.07 -0.07 0.00 0.00 -0.01 16 1 0.14 0.07 0.17 0.05 0.03 0.04 0.00 -0.02 -0.02 17 6 0.02 0.03 0.02 -0.04 0.02 -0.05 -0.01 0.00 0.00 18 1 0.01 0.04 0.09 -0.03 0.02 -0.09 -0.01 -0.03 -0.03 19 1 -0.07 -0.03 -0.03 0.01 0.00 -0.03 0.02 0.01 0.01 20 6 0.00 0.01 0.05 0.03 -0.02 0.03 0.01 0.00 0.00 21 1 0.13 -0.05 0.07 0.04 0.04 0.04 -0.02 0.01 -0.01 22 1 0.00 0.05 -0.08 0.04 0.07 0.04 0.01 -0.01 0.03 23 6 0.03 0.01 0.10 0.01 -0.11 0.14 0.00 0.03 -0.02 24 1 -0.31 0.02 0.09 -0.54 -0.15 0.05 0.07 0.04 0.00 25 1 0.14 0.18 -0.18 0.19 0.15 -0.30 -0.01 -0.02 0.02 26 6 0.02 0.01 0.03 0.01 0.01 0.02 0.01 0.00 0.00 27 1 -0.16 0.03 0.11 -0.07 0.05 -0.06 -0.04 0.00 0.03 28 1 0.10 -0.06 -0.14 0.10 -0.06 -0.17 0.01 -0.02 0.00 29 6 -0.04 -0.03 -0.08 -0.05 0.02 -0.07 0.00 -0.01 0.00 30 1 0.15 0.06 0.07 0.02 0.06 -0.12 0.01 -0.01 0.03 31 1 -0.24 0.13 -0.05 -0.08 0.01 -0.04 -0.03 0.01 0.00 32 6 0.02 -0.01 -0.03 0.04 -0.07 0.00 -0.01 0.01 0.00 33 1 0.14 0.05 -0.01 0.02 0.19 0.08 0.00 -0.02 -0.01 34 1 0.04 0.01 -0.01 -0.01 -0.09 -0.25 0.00 0.01 0.03 31 32 33 A A A Frequencies -- 987.7497 996.0524 1015.0943 Red. masses -- 1.3533 1.6645 1.8200 Frc consts -- 0.7779 0.9730 1.1049 %ModelSys -- 86.6171 21.9213 1.8276 %RealSys -- 13.3829 78.0787 98.1724 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.00 -0.03 2 6 -0.05 0.03 0.08 -0.04 0.01 0.04 0.00 0.02 0.00 3 6 0.04 -0.03 -0.09 0.04 -0.02 -0.03 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 5 6 -0.03 -0.01 0.03 -0.01 0.04 0.00 0.00 -0.01 0.02 6 6 0.03 -0.03 -0.01 -0.01 0.01 -0.05 0.02 0.00 0.03 7 1 0.27 -0.25 -0.47 0.11 -0.15 -0.26 0.03 0.01 -0.02 8 1 -0.37 0.14 0.51 -0.13 0.02 0.23 0.01 0.01 -0.03 9 1 0.07 -0.09 -0.16 0.08 0.05 -0.06 0.02 -0.04 -0.04 10 1 -0.07 0.03 0.16 -0.08 0.10 0.06 0.07 -0.03 -0.05 11 6 0.00 0.02 -0.05 0.03 0.00 0.14 -0.05 0.07 0.01 12 1 0.10 0.12 0.01 -0.19 -0.27 -0.07 0.05 0.14 0.04 13 1 0.07 -0.10 -0.02 -0.20 0.33 0.05 -0.03 -0.01 0.05 14 6 -0.01 -0.03 0.03 0.03 0.06 -0.05 0.00 -0.09 0.04 15 1 0.07 0.09 0.01 -0.12 -0.20 -0.06 0.12 0.16 0.06 16 1 -0.11 -0.04 -0.09 0.22 0.06 0.16 -0.25 -0.03 -0.12 17 6 0.00 0.00 0.03 0.00 -0.02 -0.08 0.10 -0.06 -0.07 18 1 0.00 0.00 -0.03 -0.01 -0.03 0.05 0.05 -0.04 0.32 19 1 0.06 0.10 0.07 -0.13 -0.24 -0.16 -0.30 -0.01 -0.21 20 6 0.01 0.02 -0.03 -0.03 -0.05 0.05 -0.11 0.02 0.01 21 1 -0.07 0.05 -0.04 0.15 -0.11 0.08 0.19 0.22 0.11 22 1 0.01 0.03 0.06 -0.04 -0.09 -0.14 -0.14 -0.22 -0.32 23 6 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.03 -0.03 0.03 24 1 0.01 -0.01 -0.02 0.12 0.06 0.01 -0.07 -0.06 0.00 25 1 0.01 0.03 -0.01 -0.08 -0.04 0.11 0.00 -0.06 -0.04 26 6 -0.01 0.01 -0.01 0.01 -0.03 0.01 0.03 0.06 0.02 27 1 -0.01 0.00 0.02 0.03 -0.02 -0.01 -0.17 0.12 -0.05 28 1 0.01 0.03 -0.03 -0.05 -0.03 0.11 0.02 -0.12 0.01 29 6 -0.01 -0.01 0.01 0.03 0.01 0.00 0.06 -0.05 -0.06 30 1 0.01 0.01 0.00 -0.03 -0.04 0.06 0.25 0.06 0.10 31 1 -0.01 0.01 -0.01 0.03 0.00 0.01 -0.14 0.11 -0.03 32 6 0.00 -0.01 0.02 -0.02 0.05 -0.05 -0.04 0.05 0.02 33 1 -0.10 0.02 0.03 0.21 -0.08 -0.08 0.07 0.03 0.01 34 1 0.04 0.01 -0.05 -0.09 -0.01 0.16 0.15 0.16 0.13 34 35 36 A A A Frequencies -- 1037.9252 1060.5810 1090.8438 Red. masses -- 1.7358 1.5622 1.4522 Frc consts -- 1.1018 1.0353 1.0181 %ModelSys -- 4.2050 3.6746 3.5534 %RealSys -- 95.7950 96.3254 96.4466 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.01 2 6 0.00 -0.02 0.02 0.04 -0.03 0.02 0.01 -0.02 0.02 3 6 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.02 -0.01 -0.02 4 6 0.02 0.03 0.03 -0.04 0.03 0.00 -0.01 0.01 0.01 5 6 -0.02 0.00 -0.05 0.02 -0.02 0.03 0.03 -0.02 0.03 6 6 -0.04 -0.02 -0.02 0.01 -0.01 0.03 -0.04 0.02 -0.03 7 1 0.06 -0.02 -0.02 -0.02 -0.01 0.08 0.02 -0.02 0.00 8 1 0.00 0.02 -0.03 -0.02 0.05 0.09 -0.03 0.00 -0.01 9 1 -0.12 0.02 0.05 0.01 -0.06 -0.02 0.09 0.03 0.06 10 1 -0.04 -0.09 0.00 0.05 -0.01 -0.04 -0.03 0.09 -0.06 11 6 -0.03 0.03 0.01 -0.07 0.05 -0.01 0.06 -0.04 -0.03 12 1 -0.05 0.06 0.08 0.23 0.20 -0.07 -0.12 -0.10 0.05 13 1 -0.02 0.00 0.03 -0.30 -0.16 0.27 0.37 0.07 -0.30 14 6 0.03 -0.02 0.00 0.07 -0.03 0.03 -0.08 0.01 0.01 15 1 0.02 0.07 0.07 0.17 0.07 -0.05 -0.06 -0.05 -0.03 16 1 -0.02 -0.05 -0.08 -0.08 0.02 -0.04 -0.08 0.13 0.16 17 6 0.03 -0.04 -0.02 -0.03 0.00 -0.07 0.04 0.06 0.03 18 1 0.03 0.11 0.11 -0.01 0.18 -0.03 0.00 -0.12 0.09 19 1 -0.09 -0.11 -0.08 -0.07 -0.09 -0.10 0.00 0.34 0.08 20 6 -0.08 -0.03 -0.05 0.00 -0.03 0.02 -0.05 -0.03 0.00 21 1 0.00 -0.01 -0.02 0.05 0.01 0.03 0.05 0.13 0.05 22 1 -0.08 -0.06 -0.14 0.02 0.11 -0.01 -0.10 -0.25 -0.16 23 6 0.08 0.01 0.08 -0.04 0.03 -0.01 -0.04 0.02 0.01 24 1 -0.19 -0.10 -0.04 -0.05 0.38 0.27 -0.08 0.28 0.22 25 1 0.06 0.44 0.03 0.01 -0.26 -0.08 0.00 -0.15 -0.03 26 6 -0.07 -0.08 -0.07 0.03 -0.08 0.02 0.04 -0.05 0.00 27 1 0.38 -0.17 -0.02 0.08 -0.07 0.00 0.10 -0.02 -0.11 28 1 -0.06 0.33 0.00 0.03 -0.05 -0.01 -0.01 -0.04 0.06 29 6 0.06 0.08 0.05 -0.03 0.07 -0.03 0.03 0.04 -0.03 30 1 -0.13 -0.04 -0.05 -0.16 -0.03 -0.06 -0.04 -0.01 -0.02 31 1 0.44 0.03 -0.16 0.10 0.00 -0.06 0.15 0.06 -0.12 32 6 0.02 0.00 0.04 0.04 -0.02 -0.02 0.00 -0.03 0.02 33 1 -0.10 0.02 0.03 0.22 0.15 0.04 0.19 0.17 0.07 34 1 0.02 0.00 -0.06 -0.19 -0.17 -0.16 -0.15 -0.13 -0.12 37 38 39 A A A Frequencies -- 1098.1228 1112.1134 1122.1886 Red. masses -- 2.4443 1.1854 1.3849 Frc consts -- 1.7367 0.8638 1.0276 %ModelSys -- 84.6341 3.5554 0.9123 %RealSys -- 15.3659 96.4446 99.0877 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.02 0.00 -0.03 0.02 0.00 2 6 0.13 -0.08 0.11 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.14 0.06 -0.11 -0.01 0.00 0.00 0.01 -0.01 0.01 4 6 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.02 5 6 0.11 -0.08 0.10 -0.03 0.00 -0.02 0.01 0.01 0.02 6 6 -0.13 0.05 -0.10 0.02 -0.02 0.02 0.01 -0.01 0.01 7 1 0.41 0.09 0.14 -0.01 0.01 0.01 0.00 0.02 0.05 8 1 -0.16 0.39 -0.16 0.00 0.00 -0.02 -0.01 0.01 0.03 9 1 0.29 0.11 0.24 -0.10 -0.06 -0.05 0.03 -0.01 -0.02 10 1 -0.08 0.29 -0.27 0.01 -0.11 0.06 0.02 0.01 -0.01 11 6 -0.02 0.00 0.00 0.01 0.00 -0.05 0.02 -0.02 0.01 12 1 0.09 0.04 -0.05 0.29 0.10 -0.18 0.19 -0.04 -0.19 13 1 -0.15 -0.06 0.12 -0.16 -0.13 0.15 -0.32 -0.04 0.24 14 6 0.02 0.00 0.00 -0.01 0.02 0.02 0.00 0.07 -0.04 15 1 0.03 -0.01 -0.03 0.07 -0.09 -0.17 -0.07 -0.11 -0.06 16 1 0.01 0.02 0.02 -0.04 0.15 0.17 0.20 -0.05 -0.01 17 6 -0.01 -0.01 -0.02 -0.03 0.04 -0.02 -0.03 -0.04 0.04 18 1 -0.01 0.00 -0.03 -0.05 -0.18 -0.08 -0.05 -0.30 -0.14 19 1 -0.01 -0.07 -0.02 0.04 0.24 0.06 0.15 0.08 0.13 20 6 0.02 0.00 0.01 0.00 -0.04 0.04 -0.02 -0.02 -0.07 21 1 0.01 -0.04 0.00 0.06 0.09 0.06 -0.11 0.07 -0.06 22 1 0.03 0.05 0.04 -0.04 -0.22 -0.04 -0.05 -0.27 -0.02 23 6 0.01 -0.02 0.00 0.01 0.01 0.02 -0.02 0.00 0.03 24 1 0.04 -0.18 -0.12 0.07 -0.30 -0.22 -0.13 0.18 0.16 25 1 -0.02 0.10 0.05 -0.11 0.34 0.22 0.08 -0.17 -0.16 26 6 0.00 0.02 0.00 0.02 0.00 0.00 0.01 0.03 -0.03 27 1 -0.03 0.02 -0.02 0.03 0.01 -0.06 -0.02 0.04 -0.03 28 1 -0.01 -0.01 0.02 -0.06 -0.04 0.15 0.04 0.05 -0.08 29 6 -0.01 -0.02 0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 30 1 0.01 0.00 0.02 -0.01 -0.05 0.08 0.09 -0.01 0.10 31 1 -0.08 -0.04 0.06 -0.02 -0.01 0.02 0.17 0.19 -0.22 32 6 -0.01 0.01 -0.01 -0.03 0.00 -0.02 -0.04 0.03 0.07 33 1 -0.02 -0.05 -0.03 0.24 0.07 0.00 -0.24 -0.07 0.02 34 1 0.02 0.02 0.04 -0.23 -0.14 0.01 0.14 0.14 0.10 40 41 42 A A A Frequencies -- 1141.2019 1161.8798 1172.6531 Red. masses -- 1.5828 1.1610 1.1723 Frc consts -- 1.2145 0.9234 0.9498 %ModelSys -- 1.3707 0.7512 1.8571 %RealSys -- 98.6293 99.2488 98.1429 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 2 6 -0.02 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 3 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.03 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 -0.01 6 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.01 7 1 0.00 -0.03 -0.02 0.01 0.02 -0.01 0.05 0.05 0.02 8 1 0.04 0.02 -0.05 0.00 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.02 0.02 0.00 0.04 0.02 0.02 0.05 0.07 0.03 10 1 -0.03 0.06 0.00 0.01 0.03 -0.01 -0.02 -0.02 0.00 11 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.02 12 1 -0.24 -0.02 0.20 -0.09 0.00 0.08 -0.05 -0.06 0.02 13 1 0.04 0.03 -0.03 0.05 0.00 -0.04 -0.14 0.01 0.10 14 6 0.06 -0.01 -0.01 0.02 0.00 0.00 0.01 0.02 -0.02 15 1 0.01 0.14 0.15 0.03 -0.01 -0.02 -0.07 0.20 0.24 16 1 0.11 -0.24 -0.29 0.00 0.02 0.01 0.15 -0.34 -0.39 17 6 -0.05 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.02 0.01 18 1 0.00 0.19 -0.10 0.00 0.12 -0.02 -0.02 -0.18 -0.09 19 1 0.08 -0.07 0.05 0.01 0.01 0.01 0.07 0.17 0.08 20 6 0.03 0.00 -0.07 -0.01 -0.04 -0.03 -0.02 0.04 0.00 21 1 -0.14 0.12 -0.08 -0.04 0.02 -0.03 0.07 0.39 0.07 22 1 0.03 0.00 0.10 -0.02 -0.11 -0.02 -0.05 -0.17 -0.08 23 6 -0.09 0.02 0.04 0.02 -0.02 -0.03 0.04 -0.01 -0.03 24 1 0.03 -0.11 -0.07 0.09 -0.15 -0.13 0.03 0.01 0.00 25 1 -0.19 0.16 0.26 0.07 -0.14 -0.12 0.04 -0.02 -0.05 26 6 0.13 0.01 0.00 -0.05 0.03 0.03 -0.05 -0.02 0.03 27 1 -0.01 0.10 -0.22 -0.36 -0.05 0.59 0.03 -0.05 0.05 28 1 0.02 -0.21 0.14 0.11 0.14 -0.22 -0.06 0.03 0.05 29 6 0.01 -0.03 -0.06 0.03 0.00 0.02 0.00 0.02 0.01 30 1 -0.09 -0.12 0.21 -0.04 -0.06 0.20 0.09 0.10 -0.17 31 1 0.03 0.21 -0.22 0.24 0.15 -0.18 -0.13 -0.18 0.21 32 6 -0.02 0.00 0.06 0.01 0.03 0.01 0.01 -0.01 -0.03 33 1 0.07 0.16 0.10 0.22 0.11 0.04 0.25 0.12 0.01 34 1 -0.20 -0.12 -0.05 -0.23 -0.14 -0.02 -0.07 -0.06 -0.06 43 44 45 A A A Frequencies -- 1184.2508 1193.2697 1211.0156 Red. masses -- 1.6792 1.5549 1.3724 Frc consts -- 1.3875 1.3045 1.1858 %ModelSys -- 88.4878 0.3214 4.3884 %RealSys -- 11.5122 99.6786 95.6116 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.06 -0.10 0.02 0.00 0.01 0.00 0.00 -0.02 0.01 3 6 0.06 0.11 0.01 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.07 0.10 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 -0.27 -0.32 -0.12 0.02 0.01 0.00 -0.06 -0.07 -0.01 8 1 0.12 0.39 -0.16 -0.01 -0.02 0.03 0.01 0.09 -0.02 9 1 -0.35 -0.30 -0.03 0.02 0.02 0.01 -0.09 -0.09 -0.02 10 1 0.06 0.46 -0.08 -0.01 -0.02 0.00 0.02 0.09 -0.02 11 6 0.00 0.01 0.01 -0.06 0.04 -0.01 0.06 -0.04 0.01 12 1 -0.06 -0.01 0.06 -0.24 0.08 0.25 0.30 -0.09 -0.31 13 1 0.00 0.00 0.01 0.15 -0.01 -0.11 -0.09 0.01 0.07 14 6 0.02 0.00 0.00 0.08 -0.03 0.02 -0.11 0.01 -0.02 15 1 0.05 -0.03 -0.06 0.20 -0.12 -0.22 -0.24 0.05 0.20 16 1 0.04 -0.02 -0.01 -0.01 0.10 0.12 -0.07 -0.08 -0.12 17 6 -0.01 -0.01 0.00 -0.08 0.02 -0.01 0.04 0.04 0.03 18 1 -0.02 -0.13 -0.05 -0.03 0.21 -0.13 0.07 0.48 0.17 19 1 0.05 0.08 0.04 0.06 -0.07 0.03 -0.10 -0.26 -0.09 20 6 -0.01 0.01 0.01 0.07 -0.03 0.00 0.03 0.00 -0.03 21 1 0.04 0.11 0.04 -0.03 0.11 0.00 -0.08 -0.06 -0.06 22 1 -0.02 -0.08 -0.04 0.02 -0.31 0.11 0.03 -0.02 0.05 23 6 0.01 -0.01 0.00 0.07 -0.02 0.00 0.05 -0.01 0.00 24 1 0.00 0.01 0.02 -0.07 0.12 0.11 -0.01 0.01 0.02 25 1 0.01 0.00 0.00 0.17 -0.12 -0.22 0.10 -0.04 -0.11 26 6 -0.01 -0.01 0.00 -0.08 0.03 -0.01 -0.04 0.02 0.01 27 1 0.01 -0.02 0.04 0.13 0.05 -0.25 0.04 0.04 -0.12 28 1 0.04 0.03 -0.09 -0.21 0.07 0.26 -0.15 0.02 0.23 29 6 0.00 0.01 0.01 0.06 -0.05 -0.01 0.03 -0.03 -0.02 30 1 0.03 0.04 -0.07 0.26 0.09 -0.05 0.11 0.02 0.03 31 1 -0.03 -0.07 0.08 -0.09 -0.07 0.09 0.00 0.03 -0.04 32 6 0.01 0.00 -0.01 -0.06 0.04 0.00 -0.03 0.01 0.02 33 1 -0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.08 0.09 0.04 34 1 0.08 0.05 0.01 -0.17 -0.04 0.13 -0.25 -0.14 0.00 46 47 48 A A A Frequencies -- 1224.4182 1239.8192 1260.8068 Red. masses -- 1.1954 1.6471 1.3877 Frc consts -- 1.0559 1.4917 1.2997 %ModelSys -- 0.3409 0.2390 0.5640 %RealSys -- 99.6591 99.7610 99.4360 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 8 1 0.01 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 0.02 9 1 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 11 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.02 0.03 0.03 12 1 -0.06 0.00 0.07 0.01 -0.03 0.01 -0.04 0.00 0.01 13 1 -0.03 0.00 0.02 0.07 -0.01 -0.05 -0.08 0.03 0.05 14 6 0.03 0.00 0.01 0.00 0.03 0.07 -0.01 -0.06 -0.06 15 1 0.04 0.10 0.07 -0.02 0.32 0.33 0.03 -0.10 -0.14 16 1 0.03 -0.04 -0.05 -0.04 -0.06 -0.10 0.06 -0.27 -0.31 17 6 0.03 -0.02 -0.04 -0.04 0.03 -0.07 0.04 0.09 0.00 18 1 -0.02 -0.36 -0.04 -0.04 -0.03 -0.11 0.04 0.13 0.02 19 1 0.00 0.30 0.01 -0.08 0.03 -0.07 -0.04 0.49 0.04 20 6 -0.04 0.00 0.00 0.03 0.00 0.11 0.01 -0.04 0.05 21 1 -0.05 -0.38 -0.05 0.22 0.17 0.17 0.00 -0.47 -0.02 22 1 0.02 0.43 -0.03 0.03 0.03 0.09 0.01 0.03 0.04 23 6 0.06 -0.01 -0.01 -0.02 0.01 0.03 -0.03 0.00 0.02 24 1 0.03 -0.01 -0.01 -0.07 0.06 0.06 -0.06 0.03 0.03 25 1 0.13 -0.11 -0.17 0.05 -0.08 -0.11 -0.04 0.02 0.03 26 6 -0.05 0.04 0.04 0.00 0.05 -0.08 0.02 0.00 -0.06 27 1 0.02 0.07 -0.16 -0.01 0.06 -0.12 0.05 -0.03 0.04 28 1 -0.22 0.01 0.35 0.06 0.14 -0.17 0.14 0.03 -0.27 29 6 -0.01 -0.03 -0.01 0.05 -0.05 0.06 0.04 -0.02 0.02 30 1 -0.10 -0.10 0.16 -0.17 -0.20 0.27 0.21 0.10 -0.06 31 1 0.03 0.17 -0.15 0.15 0.07 -0.09 0.00 -0.15 0.13 32 6 0.00 0.00 0.01 -0.05 -0.03 -0.09 -0.04 0.01 0.02 33 1 0.11 0.13 0.05 -0.24 -0.37 -0.18 -0.06 -0.02 0.01 34 1 -0.07 -0.04 0.01 -0.19 -0.14 -0.02 -0.18 -0.09 0.09 49 50 51 A A A Frequencies -- 1264.6721 1279.8292 1283.7031 Red. masses -- 1.5798 1.4748 1.2005 Frc consts -- 1.4887 1.4233 1.1656 %ModelSys -- 1.4524 19.2514 85.6884 %RealSys -- 98.5476 80.7486 14.3116 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.05 -0.01 0.04 0.01 0.02 -0.01 2 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.02 -0.04 -0.03 -0.01 3 6 -0.02 0.01 -0.01 -0.02 0.05 -0.02 0.00 0.05 -0.02 4 6 0.01 -0.02 0.02 0.04 -0.05 0.04 -0.01 -0.02 -0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.04 0.03 0.02 6 6 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.05 0.02 7 1 -0.03 -0.01 -0.03 -0.08 -0.06 -0.07 -0.38 -0.27 -0.10 8 1 -0.01 -0.01 -0.02 0.01 0.10 -0.08 0.01 0.45 -0.14 9 1 0.03 0.03 0.04 0.17 0.18 0.12 0.33 0.26 0.14 10 1 -0.02 -0.04 0.05 -0.05 -0.22 0.13 -0.03 -0.41 0.17 11 6 0.04 -0.04 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.01 -0.01 0.03 -0.01 0.01 0.02 -0.04 -0.02 0.01 13 1 0.02 -0.04 -0.01 -0.13 -0.07 0.11 -0.04 -0.02 0.04 14 6 0.02 0.07 0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.01 15 1 -0.05 0.32 0.36 -0.01 0.05 0.05 0.00 -0.07 -0.06 16 1 -0.08 0.17 0.14 -0.03 -0.09 -0.14 0.00 0.02 0.03 17 6 -0.05 -0.05 -0.08 -0.02 0.06 -0.04 0.02 -0.01 0.02 18 1 -0.05 -0.08 -0.12 0.01 0.27 -0.04 0.01 -0.08 0.05 19 1 -0.07 -0.03 -0.08 -0.07 0.25 -0.02 0.04 -0.08 0.01 20 6 0.00 -0.05 -0.03 0.03 -0.06 0.04 -0.01 0.03 -0.01 21 1 -0.11 -0.27 -0.09 0.11 -0.16 0.05 -0.03 0.07 -0.01 22 1 0.02 0.14 0.04 -0.02 -0.35 0.05 0.01 0.13 -0.02 23 6 -0.01 0.00 -0.01 0.02 -0.01 -0.04 0.00 0.00 0.01 24 1 -0.04 0.09 0.07 0.05 0.07 0.04 -0.02 0.07 0.06 25 1 -0.08 0.07 0.12 -0.01 -0.01 0.04 0.00 0.05 0.00 26 6 0.02 -0.03 0.00 0.00 -0.02 0.07 0.00 0.02 -0.03 27 1 0.01 -0.08 0.18 -0.07 -0.01 0.10 0.01 0.02 -0.05 28 1 0.08 -0.05 -0.11 -0.10 -0.07 0.23 0.04 0.05 -0.10 29 6 0.05 0.02 -0.04 -0.04 0.05 -0.04 0.02 -0.02 0.02 30 1 0.41 0.26 -0.25 -0.11 0.00 -0.06 0.01 -0.03 0.06 31 1 -0.02 -0.16 0.12 0.08 0.16 -0.18 -0.03 -0.06 0.07 32 6 -0.05 0.05 0.06 0.02 -0.01 -0.01 -0.01 0.00 0.00 33 1 -0.04 0.10 0.07 -0.17 -0.16 -0.06 0.06 0.05 0.02 34 1 -0.14 -0.02 0.14 0.35 0.21 0.02 -0.15 -0.09 -0.02 52 53 54 A A A Frequencies -- 1289.7601 1293.8159 1327.3585 Red. masses -- 2.2646 1.3944 1.4747 Frc consts -- 2.2195 1.3752 1.5308 %ModelSys -- 40.8997 0.6885 7.0618 %RealSys -- 59.1003 99.3115 92.9382 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.11 0.02 0.01 0.01 0.02 -0.01 0.02 2 6 -0.08 0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.04 0.01 3 6 -0.05 0.07 -0.03 0.00 0.00 0.00 0.01 0.04 -0.01 4 6 0.11 -0.07 0.11 0.02 0.02 0.01 0.06 0.08 0.01 5 6 -0.08 -0.05 -0.07 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 0.09 -0.07 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 7 1 0.30 0.18 -0.04 -0.01 -0.01 -0.01 -0.07 -0.09 -0.02 8 1 0.01 -0.36 -0.02 0.00 -0.06 0.00 0.02 -0.12 0.02 9 1 0.00 0.12 0.11 -0.01 0.00 0.00 0.01 0.02 0.00 10 1 -0.09 -0.07 0.12 -0.02 -0.03 0.02 -0.05 -0.14 0.05 11 6 -0.02 0.02 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 12 1 0.10 0.09 -0.02 0.00 -0.01 0.01 0.04 0.02 -0.02 13 1 -0.23 -0.12 0.20 -0.03 -0.01 0.02 0.00 -0.02 0.02 14 6 -0.02 -0.03 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 15 1 0.02 -0.18 -0.19 -0.05 0.09 0.12 0.01 0.00 -0.01 16 1 -0.02 0.03 0.06 -0.04 0.06 0.03 -0.01 0.00 0.00 17 6 0.04 -0.01 0.04 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 1 0.02 -0.09 0.11 0.00 0.20 -0.03 0.00 -0.03 0.00 19 1 0.07 -0.14 0.03 -0.04 0.10 -0.01 0.00 -0.04 -0.01 20 6 -0.01 0.05 -0.01 0.00 -0.07 -0.05 0.00 0.01 0.00 21 1 -0.03 0.13 0.00 -0.06 -0.14 -0.06 0.00 -0.01 0.00 22 1 0.01 0.20 -0.02 -0.02 -0.22 -0.03 0.00 -0.02 -0.01 23 6 -0.02 0.00 -0.03 -0.02 0.01 0.01 -0.09 0.06 0.09 24 1 -0.04 0.28 0.20 0.00 0.02 0.01 0.26 -0.46 -0.32 25 1 -0.01 -0.14 -0.01 0.03 -0.08 -0.09 0.20 -0.48 -0.42 26 6 0.00 0.03 -0.03 -0.02 0.04 -0.05 0.01 -0.05 -0.03 27 1 -0.02 0.04 -0.04 0.11 0.07 -0.26 0.10 -0.09 0.06 28 1 0.06 0.06 -0.14 0.10 0.09 -0.27 -0.05 -0.07 0.08 29 6 0.02 -0.03 0.02 -0.04 -0.06 0.09 0.00 0.02 -0.01 30 1 0.01 -0.04 0.10 -0.22 -0.18 0.22 0.08 0.08 -0.13 31 1 -0.01 -0.07 0.07 -0.21 -0.11 0.22 0.00 -0.05 0.03 32 6 -0.01 -0.01 -0.01 0.06 0.04 0.02 0.00 0.00 0.00 33 1 0.03 0.02 0.01 0.42 0.26 0.10 -0.05 -0.01 0.00 34 1 -0.23 -0.15 -0.04 0.30 0.19 0.07 -0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 1331.4758 1345.4917 1353.9707 Red. masses -- 1.4062 1.3112 1.3838 Frc consts -- 1.4688 1.3986 1.4946 %ModelSys -- 7.4384 0.0672 0.5541 %RealSys -- 92.5616 99.9328 99.4459 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.03 0.01 5 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.13 0.07 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 8 1 0.04 0.10 -0.03 0.00 0.01 0.00 0.00 -0.04 0.02 9 1 0.08 0.12 0.04 0.01 0.01 0.00 0.00 0.00 0.01 10 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 11 6 -0.09 0.04 0.08 -0.02 0.01 0.03 0.00 0.00 0.00 12 1 0.51 0.08 -0.43 0.10 0.00 -0.10 0.00 0.00 0.00 13 1 0.50 0.02 -0.31 0.02 0.02 -0.01 0.00 0.00 0.00 14 6 0.04 0.01 -0.02 0.01 0.00 -0.08 0.00 0.00 0.01 15 1 0.06 0.16 0.07 -0.09 0.05 0.09 0.01 0.00 -0.02 16 1 0.12 -0.04 -0.01 0.02 0.18 0.22 0.01 -0.01 -0.01 17 6 -0.02 0.02 -0.01 -0.01 -0.11 0.01 0.00 0.00 0.00 18 1 -0.03 -0.15 -0.11 0.05 0.40 0.09 0.00 -0.03 -0.01 19 1 0.00 -0.05 -0.02 0.07 0.52 0.16 -0.01 -0.03 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 0.01 0.01 21 1 -0.02 -0.08 -0.02 0.16 0.39 0.11 0.04 0.04 0.02 22 1 -0.01 -0.09 -0.02 0.07 0.38 0.17 0.01 0.01 0.03 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 24 1 0.00 0.05 0.04 0.01 -0.01 -0.01 0.07 -0.08 -0.09 25 1 -0.01 -0.02 0.00 0.01 -0.02 -0.02 -0.05 -0.03 0.06 26 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.01 0.13 27 1 -0.01 0.00 0.01 -0.03 0.01 -0.01 0.28 0.06 -0.39 28 1 0.01 0.00 -0.02 -0.01 0.02 0.03 0.25 -0.10 -0.40 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.05 0.03 30 1 -0.01 -0.01 0.01 0.05 0.03 0.00 0.35 0.20 -0.05 31 1 -0.01 0.00 0.01 0.03 -0.02 -0.01 0.41 0.10 -0.32 32 6 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.03 33 1 0.03 0.03 0.01 -0.03 -0.04 -0.04 0.13 -0.03 -0.04 34 1 0.03 0.02 0.00 0.03 0.05 0.08 0.00 0.01 -0.03 58 59 60 A A A Frequencies -- 1382.6173 1398.4896 1401.2539 Red. masses -- 1.6737 1.2937 1.2072 Frc consts -- 1.8851 1.4907 1.3966 %ModelSys -- 1.6893 1.5881 0.2761 %RealSys -- 98.3107 98.4119 99.7239 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 2 6 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 3 6 0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 7 1 0.04 0.04 0.02 0.04 0.05 0.00 0.02 0.01 0.01 8 1 0.02 0.06 -0.01 0.00 0.04 -0.02 0.01 0.03 0.00 9 1 0.03 0.05 0.01 0.04 0.02 0.01 0.00 0.01 0.00 10 1 0.00 0.05 -0.01 0.02 0.05 -0.01 0.00 0.02 -0.01 11 6 0.03 -0.02 -0.06 -0.01 0.00 0.01 0.01 -0.02 -0.01 12 1 0.06 0.09 0.05 -0.04 -0.04 -0.02 0.10 0.15 0.13 13 1 0.07 0.07 -0.11 0.00 -0.05 0.03 -0.08 0.19 -0.06 14 6 -0.09 0.11 0.14 0.02 -0.02 -0.02 0.00 0.00 0.00 15 1 0.30 -0.11 -0.49 -0.07 -0.02 0.08 0.00 0.01 0.00 16 1 0.35 -0.38 -0.18 -0.10 0.04 -0.03 0.01 0.02 0.04 17 6 0.02 -0.02 -0.04 0.00 0.04 0.01 0.00 -0.02 -0.01 18 1 0.03 0.11 0.12 -0.02 -0.09 -0.01 -0.01 -0.04 0.08 19 1 -0.06 -0.08 -0.07 0.03 -0.07 0.00 0.07 -0.02 0.02 20 6 -0.01 -0.08 -0.02 0.01 0.00 -0.01 -0.06 0.05 -0.08 21 1 0.08 0.18 0.04 0.07 -0.02 0.01 0.56 -0.23 0.09 22 1 0.06 0.28 0.11 0.02 0.02 0.11 -0.03 -0.20 0.56 23 6 0.00 0.00 0.01 -0.05 0.01 0.04 0.00 0.00 0.00 24 1 0.02 0.01 0.01 0.43 0.12 0.11 0.01 0.00 0.00 25 1 0.01 0.02 -0.02 0.12 0.34 -0.30 0.00 0.00 0.00 26 6 0.01 -0.01 -0.01 0.05 -0.03 -0.04 0.00 0.00 0.00 27 1 -0.07 0.01 0.00 -0.28 0.08 -0.10 -0.03 0.01 -0.03 28 1 -0.02 0.07 0.04 -0.06 0.29 0.15 0.00 0.03 0.00 29 6 0.00 0.01 0.00 -0.05 0.00 0.03 0.00 -0.01 -0.01 30 1 0.05 0.03 0.02 0.22 0.14 0.04 0.00 0.00 -0.02 31 1 0.05 -0.05 0.01 0.27 -0.13 -0.06 -0.08 0.00 0.04 32 6 -0.04 0.00 0.00 -0.05 -0.03 -0.02 0.03 0.03 0.05 33 1 0.09 0.07 0.02 0.22 0.08 0.02 0.08 -0.18 -0.04 34 1 0.13 0.11 0.09 0.17 0.11 -0.01 -0.11 -0.08 -0.27 61 62 63 A A A Frequencies -- 1402.2009 1404.6671 1405.8948 Red. masses -- 1.1909 1.1918 1.2264 Frc consts -- 1.3796 1.3855 1.4282 %ModelSys -- 3.0037 0.3159 0.5391 %RealSys -- 96.9963 99.6841 99.4609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 7 1 0.07 0.06 0.02 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 8 1 0.02 0.09 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 9 1 0.05 0.05 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 10 1 0.01 0.06 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.02 12 1 0.22 0.34 0.29 -0.09 -0.14 -0.12 -0.18 -0.27 -0.22 13 1 -0.20 0.45 -0.14 0.08 -0.18 0.05 0.15 -0.34 0.11 14 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.01 0.02 15 1 0.04 0.09 0.00 0.03 0.00 -0.03 0.18 0.14 -0.12 16 1 0.07 0.03 0.11 0.04 -0.02 0.00 0.24 -0.09 0.11 17 6 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.05 0.00 18 1 0.02 0.09 -0.06 0.00 -0.01 0.01 0.03 0.10 -0.09 19 1 -0.06 0.08 0.00 -0.01 -0.01 -0.01 -0.11 0.08 -0.03 20 6 0.00 0.02 0.03 -0.03 0.02 -0.02 -0.02 0.01 -0.01 21 1 -0.17 0.00 -0.03 0.26 -0.04 0.06 -0.01 -0.04 0.00 22 1 -0.03 -0.10 -0.24 -0.03 -0.15 0.19 -0.03 -0.07 -0.05 23 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 24 1 0.28 0.07 0.06 -0.03 -0.01 -0.01 0.34 0.08 0.08 25 1 0.07 0.20 -0.19 -0.01 -0.02 0.03 0.09 0.27 -0.23 26 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.02 27 1 0.07 0.00 -0.02 -0.08 0.03 -0.06 0.15 -0.03 0.00 28 1 0.01 -0.07 -0.03 -0.01 0.07 0.03 0.03 -0.15 -0.06 29 6 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 30 1 -0.01 -0.01 -0.02 0.03 0.01 0.08 -0.06 -0.04 -0.09 31 1 -0.02 0.03 -0.02 0.07 -0.06 -0.01 -0.15 0.10 0.01 32 6 0.07 0.01 -0.02 0.08 -0.02 -0.06 0.06 0.05 0.03 33 1 -0.23 0.08 0.02 -0.38 0.46 0.13 -0.07 -0.22 -0.06 34 1 -0.15 -0.11 0.16 -0.15 -0.12 0.56 -0.16 -0.10 -0.19 64 65 66 A A A Frequencies -- 1408.3874 1411.6291 1415.1520 Red. masses -- 1.2016 1.2659 1.5084 Frc consts -- 1.4043 1.4862 1.7798 %ModelSys -- 0.8758 0.2839 0.2778 %RealSys -- 99.1242 99.7161 99.7222 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.04 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.01 -0.04 0.01 0.00 0.04 -0.02 0.00 -0.03 0.01 9 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 1 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 0.04 -0.01 0.01 0.03 0.00 0.02 0.04 13 1 -0.10 0.05 0.05 -0.04 0.03 0.01 -0.07 0.03 0.03 14 6 -0.06 -0.06 -0.05 -0.01 -0.03 -0.02 -0.02 -0.05 -0.03 15 1 0.32 0.46 -0.06 0.07 0.13 0.02 0.10 0.21 0.04 16 1 0.41 -0.04 0.36 0.08 0.00 0.09 0.11 -0.01 0.11 17 6 0.01 -0.01 0.04 0.00 0.03 0.01 -0.01 0.06 0.00 18 1 0.03 0.06 -0.23 -0.01 -0.04 0.02 -0.03 -0.08 0.11 19 1 -0.20 0.01 -0.07 0.03 -0.07 0.00 0.11 -0.11 0.02 20 6 0.01 0.04 0.00 0.01 0.01 -0.01 0.01 -0.03 -0.01 21 1 -0.05 -0.08 -0.03 0.15 0.02 0.03 0.07 0.01 0.01 22 1 -0.01 -0.08 -0.02 0.02 0.02 0.19 0.03 0.10 0.14 23 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 24 1 -0.20 -0.04 -0.04 0.03 0.07 0.06 0.18 -0.03 -0.02 25 1 -0.05 -0.15 0.13 0.03 0.07 -0.06 0.03 0.09 -0.09 26 6 0.03 -0.02 -0.02 -0.03 0.08 -0.06 -0.03 -0.05 0.09 27 1 -0.18 0.05 -0.04 0.43 -0.17 0.37 -0.04 0.04 -0.17 28 1 -0.04 0.18 0.09 -0.06 -0.59 0.03 0.15 0.22 -0.25 29 6 -0.02 0.01 0.01 0.01 0.00 0.02 0.13 0.02 -0.02 30 1 0.09 0.05 0.08 -0.01 0.00 0.06 -0.29 -0.16 -0.38 31 1 0.13 -0.11 0.00 0.12 0.02 -0.06 -0.32 0.35 -0.01 32 6 -0.02 -0.02 0.00 -0.07 -0.06 -0.04 -0.08 -0.04 -0.01 33 1 0.10 0.01 0.01 0.14 0.20 0.05 0.00 0.20 0.07 34 1 0.06 0.03 -0.07 0.15 0.10 0.12 0.08 0.06 0.21 67 68 69 A A A Frequencies -- 1422.8653 1431.8253 1436.8510 Red. masses -- 1.4258 1.5448 2.0131 Frc consts -- 1.7007 1.8660 2.4487 %ModelSys -- 0.2753 2.6778 0.3208 %RealSys -- 99.7247 97.3222 99.6792 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.03 -0.02 -0.01 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 8 1 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 9 1 0.01 0.00 0.00 0.08 0.07 0.04 0.01 0.01 0.00 10 1 0.00 0.02 -0.01 0.01 0.09 -0.03 0.00 0.04 -0.02 11 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 12 1 -0.02 -0.01 0.01 0.02 0.00 -0.03 -0.01 -0.04 -0.06 13 1 -0.04 0.00 0.03 0.02 -0.03 0.00 0.06 -0.07 0.00 14 6 -0.03 -0.05 -0.03 0.00 0.01 0.01 0.00 0.04 0.03 15 1 0.13 0.30 0.06 0.01 0.00 -0.02 0.03 0.00 -0.06 16 1 0.15 -0.05 0.10 0.02 -0.01 0.01 0.07 -0.01 0.04 17 6 -0.04 0.09 -0.06 -0.02 -0.04 -0.03 -0.04 -0.14 -0.08 18 1 -0.10 -0.15 0.59 -0.02 0.07 0.20 -0.03 0.24 0.50 19 1 0.52 -0.16 0.17 0.16 0.06 0.07 0.39 0.18 0.18 20 6 -0.01 -0.09 0.00 0.01 0.05 0.02 0.05 0.18 0.05 21 1 -0.05 0.09 0.01 -0.05 -0.07 -0.02 -0.15 -0.34 -0.08 22 1 0.00 0.04 -0.09 -0.02 -0.09 -0.08 -0.03 -0.24 -0.12 23 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 -0.01 24 1 -0.02 0.00 0.00 -0.19 0.00 0.00 0.07 -0.01 -0.01 25 1 0.00 0.00 0.01 -0.03 -0.07 0.11 0.01 0.04 -0.03 26 6 0.01 0.01 -0.01 0.05 0.02 -0.08 -0.02 -0.01 0.04 27 1 0.00 0.00 -0.01 -0.11 0.00 0.09 0.01 0.01 -0.04 28 1 -0.03 -0.03 0.06 -0.07 0.03 0.16 0.04 0.05 -0.08 29 6 -0.05 -0.01 -0.01 -0.04 -0.08 0.14 0.04 0.05 -0.05 30 1 0.09 0.05 0.14 0.03 0.09 -0.66 -0.04 -0.05 0.26 31 1 0.04 -0.13 0.04 -0.04 0.44 -0.24 0.10 -0.16 0.05 32 6 0.07 0.06 0.02 0.01 0.01 -0.03 -0.08 -0.09 -0.02 33 1 -0.11 -0.12 -0.04 0.14 0.04 -0.01 0.07 0.07 0.03 34 1 -0.04 -0.02 -0.02 -0.05 -0.03 0.01 0.07 0.02 -0.06 70 71 72 A A A Frequencies -- 1445.6550 1487.0393 1495.3170 Red. masses -- 1.3564 2.3394 3.9531 Frc consts -- 1.6702 3.0479 5.2078 %ModelSys -- 92.3731 61.2645 37.6601 %RealSys -- 7.6269 38.7355 62.3399 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.07 -0.05 -0.03 0.01 -0.15 -0.16 0.09 2 6 0.01 0.02 -0.01 -0.05 0.03 -0.04 -0.08 -0.09 -0.01 3 6 0.01 0.02 0.00 0.02 -0.08 0.04 0.06 0.06 0.01 4 6 -0.08 0.02 -0.07 -0.03 -0.17 -0.04 0.04 0.11 0.04 5 6 -0.02 -0.02 -0.01 -0.07 -0.03 -0.03 0.03 0.12 -0.03 6 6 -0.01 -0.03 0.01 0.05 -0.01 0.04 -0.05 -0.14 0.03 7 1 -0.34 -0.23 -0.10 0.31 0.27 0.04 0.24 0.13 0.08 8 1 0.00 -0.40 0.13 0.03 0.45 -0.12 0.07 0.16 0.00 9 1 0.38 0.31 0.17 0.23 0.22 0.10 -0.06 0.07 -0.07 10 1 0.04 0.47 -0.21 0.08 0.23 -0.07 -0.02 0.29 -0.17 11 6 -0.01 0.02 -0.02 0.06 0.06 -0.03 0.21 0.21 -0.12 12 1 0.11 0.07 -0.04 -0.14 -0.09 -0.02 -0.32 -0.17 -0.07 13 1 -0.03 -0.04 0.03 -0.01 -0.09 0.09 -0.05 -0.23 0.28 14 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 15 1 -0.01 -0.03 0.00 -0.01 0.03 0.03 -0.02 0.10 0.11 16 1 -0.04 0.02 0.00 -0.04 0.07 0.06 -0.15 0.23 0.22 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.01 -0.02 -0.08 0.00 0.00 -0.01 0.00 -0.02 -0.05 19 1 -0.06 -0.01 -0.02 -0.01 -0.01 -0.01 -0.04 -0.03 -0.02 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 22 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.02 0.04 0.22 0.06 -0.03 -0.15 -0.05 24 1 -0.02 -0.06 -0.04 -0.17 -0.14 -0.19 0.08 0.08 0.11 25 1 0.00 0.11 0.02 0.03 -0.32 0.09 -0.03 0.12 -0.05 26 6 -0.01 0.00 0.01 -0.02 -0.03 0.02 0.01 0.02 -0.01 27 1 0.05 -0.01 0.00 0.18 0.00 -0.17 -0.12 0.00 0.11 28 1 0.00 -0.03 0.00 0.02 0.02 -0.05 -0.01 -0.01 0.03 29 6 0.00 0.01 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.01 30 1 0.00 -0.02 0.11 0.00 -0.01 0.06 0.01 0.01 -0.04 31 1 0.01 -0.07 0.03 0.00 -0.05 0.03 0.00 0.03 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 34 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1528.6304 1688.4669 1704.5033 Red. masses -- 2.2476 4.9858 3.1482 Frc consts -- 3.0943 8.3748 5.3891 %ModelSys -- 94.5695 94.6157 96.8227 %RealSys -- 5.4305 5.3843 3.1773 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.08 0.19 -0.12 0.18 0.15 0.16 -0.05 2 6 0.05 0.13 -0.03 -0.18 -0.01 -0.10 -0.13 -0.05 -0.04 3 6 -0.08 -0.11 -0.01 0.10 -0.14 0.11 0.03 -0.14 0.05 4 6 0.10 -0.06 0.08 -0.21 0.08 -0.18 0.06 0.22 0.03 5 6 0.04 0.12 -0.02 0.19 0.03 0.13 -0.09 -0.06 -0.05 6 6 -0.08 -0.10 -0.01 -0.09 0.16 -0.14 0.01 -0.09 0.06 7 1 -0.42 -0.18 -0.15 0.20 0.26 -0.03 0.36 0.30 0.05 8 1 -0.09 0.42 -0.18 0.10 0.31 0.00 0.04 0.47 -0.09 9 1 -0.35 -0.19 -0.20 -0.22 -0.36 -0.08 0.29 0.28 0.13 10 1 -0.04 0.37 -0.23 -0.17 -0.38 0.11 0.07 0.37 -0.16 11 6 -0.04 0.00 -0.01 -0.01 0.02 -0.02 -0.07 -0.07 0.04 12 1 0.12 0.08 -0.04 0.12 0.07 -0.04 0.00 -0.02 0.01 13 1 -0.02 -0.04 0.01 -0.03 -0.05 0.05 -0.02 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.03 -0.02 0.02 0.00 0.02 -0.02 -0.10 -0.03 24 1 0.03 0.05 0.02 -0.03 -0.06 -0.04 -0.01 -0.03 0.00 25 1 0.00 -0.13 -0.02 0.00 0.13 0.02 -0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 0.03 28 1 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1779.3912 3002.9252 3003.8712 Red. masses -- 5.0178 1.0860 1.0867 Frc consts -- 9.3606 5.7698 5.7773 %ModelSys -- 98.0077 0.0003 0.0011 %RealSys -- 1.9923 99.9997 99.9989 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.19 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.14 0.19 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 -0.22 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 -0.37 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 -0.19 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.33 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.06 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 -0.01 -0.02 0.01 0.03 -0.05 0.03 0.02 -0.03 0.02 13 1 -0.02 -0.02 0.01 0.03 0.03 0.04 0.02 0.02 0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 0.00 0.00 -0.01 -0.08 0.05 -0.06 -0.05 0.03 -0.04 16 1 0.02 -0.03 -0.02 0.08 0.12 -0.09 0.04 0.06 -0.05 17 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 -0.01 18 1 0.00 0.00 0.00 -0.44 0.06 -0.05 -0.19 0.03 -0.02 19 1 0.00 0.00 0.00 -0.18 -0.09 0.44 -0.08 -0.04 0.20 20 6 0.00 0.00 0.00 -0.04 0.00 0.03 -0.02 0.00 0.01 21 1 0.00 0.00 0.00 0.08 0.05 -0.35 0.03 0.02 -0.14 22 1 0.00 0.00 0.00 0.44 -0.07 -0.02 0.21 -0.03 -0.01 23 6 0.02 0.07 0.02 0.00 0.00 0.00 0.01 0.00 0.01 24 1 0.00 0.03 0.01 0.00 -0.02 0.02 0.00 0.04 -0.05 25 1 0.01 0.02 0.01 0.04 0.00 0.02 -0.09 -0.01 -0.05 26 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 27 1 0.03 0.01 -0.02 -0.03 -0.14 -0.04 0.06 0.32 0.09 28 1 0.00 0.00 0.00 -0.14 0.01 -0.08 0.30 -0.02 0.16 29 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.05 0.04 30 1 0.00 0.00 0.00 -0.11 0.17 0.02 0.24 -0.38 -0.04 31 1 0.00 0.00 0.00 0.11 0.12 0.18 -0.25 -0.26 -0.42 32 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 0.10 0.01 0.03 -0.11 34 1 0.00 0.00 0.00 0.04 -0.07 0.00 -0.12 0.19 0.00 79 80 81 A A A Frequencies -- 3009.6146 3011.6270 3019.6203 Red. masses -- 1.0881 1.0898 1.0909 Frc consts -- 5.8070 5.8238 5.8606 %ModelSys -- 0.0005 0.0000 0.0009 %RealSys -- 99.9995 100.0000 99.9991 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.33 -0.22 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.18 -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.25 0.33 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 -0.34 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.02 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 20 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.02 -0.14 0.02 0.01 -0.04 -0.01 0.00 0.03 22 1 0.19 -0.03 -0.01 -0.07 0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.03 24 1 0.00 0.00 0.00 0.00 0.04 -0.05 0.02 0.20 -0.25 25 1 0.00 0.00 0.00 -0.08 -0.01 -0.04 -0.34 -0.03 -0.16 26 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 27 1 0.00 0.01 0.00 0.03 0.17 0.04 0.06 0.33 0.08 28 1 0.01 0.00 0.00 0.19 -0.01 0.11 0.46 -0.02 0.26 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 30 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.21 0.33 0.03 31 1 -0.01 -0.01 -0.01 -0.07 -0.08 -0.13 0.18 0.18 0.31 32 6 0.00 0.00 0.00 -0.03 0.06 -0.05 0.00 -0.01 0.01 33 1 0.00 -0.01 0.02 -0.01 -0.19 0.63 0.00 0.05 -0.16 34 1 0.00 0.01 0.00 0.36 -0.55 -0.01 -0.04 0.06 0.00 82 83 84 A A A Frequencies -- 3024.9442 3027.9565 3030.5258 Red. masses -- 1.0936 1.0949 1.0942 Frc consts -- 5.8960 5.9145 5.9208 %ModelSys -- 0.0005 0.0007 0.0012 %RealSys -- 99.9995 99.9993 99.9988 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.01 -0.04 -0.03 0.01 -0.04 0.00 0.00 0.00 12 1 0.17 -0.27 0.17 0.19 -0.30 0.19 0.00 0.01 0.00 13 1 0.18 0.18 0.28 0.22 0.22 0.34 -0.01 -0.01 -0.01 14 6 0.00 0.02 -0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 15 1 0.10 -0.06 0.07 0.28 -0.17 0.21 -0.01 0.01 -0.01 16 1 -0.12 -0.18 0.13 -0.17 -0.25 0.17 0.00 0.01 0.00 17 6 -0.04 0.00 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 18 1 0.33 -0.05 0.04 -0.34 0.05 -0.04 0.02 0.00 0.00 19 1 0.14 0.07 -0.36 -0.09 -0.05 0.25 0.01 0.00 -0.02 20 6 -0.04 0.00 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 21 1 0.08 0.05 -0.35 -0.05 -0.04 0.24 0.00 0.00 -0.01 22 1 0.47 -0.08 -0.02 -0.31 0.05 0.01 0.03 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.06 24 1 0.00 0.02 -0.02 0.00 -0.02 0.03 -0.03 -0.40 0.50 25 1 -0.03 0.00 -0.01 0.03 0.00 0.01 0.50 0.04 0.22 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.34 0.09 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.29 -0.02 0.15 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 30 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.13 0.02 31 1 0.01 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.10 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 0.05 0.00 0.01 -0.04 0.00 0.01 -0.04 34 1 -0.02 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3076.3372 3080.3397 3083.7295 Red. masses -- 1.0426 1.0452 1.0477 Frc consts -- 5.8135 5.8429 5.8703 %ModelSys -- 0.0006 0.0013 0.0006 %RealSys -- 99.9994 99.9987 99.9994 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 13 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.03 0.03 0.05 14 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 15 1 -0.09 0.07 -0.08 -0.16 0.11 -0.14 0.16 -0.11 0.14 16 1 -0.10 -0.17 0.12 -0.14 -0.24 0.17 0.13 0.21 -0.15 17 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 18 1 0.33 -0.04 0.01 0.30 -0.04 0.01 -0.12 0.02 0.00 19 1 -0.16 -0.06 0.33 -0.14 -0.05 0.30 0.06 0.03 -0.14 20 6 0.02 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 21 1 0.10 0.04 -0.33 0.05 0.02 -0.16 0.02 0.01 -0.05 22 1 -0.34 0.05 0.03 -0.09 0.01 0.01 -0.11 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.01 -0.01 0.00 -0.04 0.05 0.00 -0.06 0.08 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.02 26 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 27 1 0.04 0.16 0.05 -0.09 -0.36 -0.10 -0.10 -0.39 -0.11 28 1 -0.08 -0.01 -0.04 0.23 0.01 0.13 0.29 0.01 0.16 29 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.00 30 1 0.10 -0.17 -0.03 -0.17 0.31 0.05 -0.12 0.21 0.04 31 1 0.11 0.13 0.20 -0.16 -0.20 -0.29 -0.07 -0.10 -0.14 32 6 0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.02 -0.03 33 1 0.01 -0.13 0.34 0.00 0.09 -0.24 0.01 -0.15 0.40 34 1 -0.21 0.33 -0.02 0.09 -0.14 0.01 -0.26 0.40 -0.03 88 89 90 A A A Frequencies -- 3088.6231 3091.8067 3094.6400 Red. masses -- 1.0494 1.0504 1.0511 Frc consts -- 5.8984 5.9159 5.9306 %ModelSys -- 0.0003 0.0025 0.0022 %RealSys -- 99.9997 99.9975 99.9978 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 12 1 -0.12 0.16 -0.13 -0.33 0.46 -0.34 -0.01 0.02 -0.01 13 1 0.15 0.13 0.23 0.32 0.26 0.48 0.01 0.01 0.01 14 6 -0.04 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.31 -0.22 0.27 -0.18 0.12 -0.15 -0.03 0.02 -0.03 16 1 0.21 0.36 -0.26 -0.08 -0.14 0.10 -0.02 -0.03 0.02 17 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.28 -0.03 0.02 -0.05 0.00 0.00 -0.06 0.01 0.00 19 1 -0.08 -0.03 0.15 0.01 0.00 -0.01 0.02 0.01 -0.05 20 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.09 0.04 -0.32 -0.05 -0.02 0.16 0.00 0.00 -0.01 22 1 -0.21 0.03 0.02 0.11 -0.02 -0.01 -0.03 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 24 1 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.27 -0.36 25 1 0.02 0.00 0.01 -0.01 0.00 -0.01 0.37 0.01 0.19 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 27 1 0.02 0.08 0.02 -0.01 -0.03 -0.01 0.08 0.33 0.10 28 1 -0.07 0.00 -0.04 0.03 0.00 0.01 -0.25 0.00 -0.15 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 30 1 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.24 0.42 0.06 31 1 -0.02 -0.02 -0.03 0.01 0.02 0.02 -0.14 -0.19 -0.26 32 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 33 1 -0.01 0.09 -0.24 0.00 -0.03 0.07 0.01 -0.04 0.09 34 1 0.11 -0.17 0.01 -0.03 0.04 0.00 -0.09 0.14 -0.01 91 92 93 A A A Frequencies -- 3098.1225 3100.2612 3348.2039 Red. masses -- 1.0529 1.0552 1.0880 Frc consts -- 5.9541 5.9754 7.1863 %ModelSys -- 0.0026 0.0004 99.9957 %RealSys -- 99.9974 99.9996 0.0043 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.49 -0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.10 0.39 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.03 -0.04 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 -0.02 0.02 0.14 -0.09 0.11 0.00 0.00 0.00 16 1 0.01 0.02 -0.01 0.05 0.10 -0.07 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.45 -0.06 0.02 0.00 0.00 0.00 19 1 -0.03 -0.01 0.05 -0.18 -0.07 0.37 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 21 1 -0.02 -0.01 0.06 -0.16 -0.08 0.54 0.00 0.00 0.00 22 1 0.06 -0.01 -0.01 0.42 -0.06 -0.05 0.00 0.00 0.00 23 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.30 -0.40 0.00 -0.02 0.03 0.00 0.00 0.00 25 1 0.53 0.02 0.27 -0.04 0.00 -0.02 0.00 0.00 0.00 26 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 -0.28 -0.08 0.01 0.05 0.01 0.00 0.00 0.00 28 1 0.32 0.00 0.18 -0.05 0.00 -0.03 0.00 0.00 0.00 29 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.15 -0.27 -0.04 -0.04 0.06 0.01 0.00 0.00 0.00 31 1 0.09 0.12 0.17 -0.01 -0.02 -0.03 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.01 -0.02 0.00 -0.06 0.17 0.00 0.00 0.00 34 1 0.04 -0.06 0.00 -0.06 0.09 -0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3351.3022 3367.9318 3371.4539 Red. masses -- 1.0879 1.0947 1.0949 Frc consts -- 7.1991 7.3162 7.3324 %ModelSys -- 99.9997 99.9974 99.9993 %RealSys -- 0.0003 0.0026 0.0007 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.05 -0.04 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.05 -0.03 6 6 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 7 1 0.02 -0.04 0.03 0.25 -0.51 0.41 -0.08 0.15 -0.12 8 1 -0.06 -0.01 -0.03 0.54 0.09 0.34 -0.16 -0.03 -0.10 9 1 -0.29 0.53 -0.37 0.08 -0.15 0.10 0.27 -0.51 0.35 10 1 0.61 0.08 0.33 0.18 0.03 0.10 0.59 0.08 0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 188.15650 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1841.480832586.865343571.86732 X 0.44215 -0.58407 0.68071 Y 0.89558 0.24573 -0.37087 Z 0.04935 0.77361 0.63174 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04703 0.03348 0.02425 Rotational constants (GHZ): 0.98005 0.69766 0.50527 Zero-point vibrational energy 829696.5 (Joules/Mol) 198.30221 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.26 156.93 212.20 229.05 279.25 (Kelvin) 349.21 407.17 471.16 492.49 525.85 550.65 566.69 629.21 670.12 692.83 768.97 792.06 903.93 991.37 1088.58 1124.46 1145.18 1167.38 1195.32 1225.26 1279.01 1314.10 1322.52 1349.20 1417.17 1421.15 1433.10 1460.49 1493.34 1525.94 1569.48 1579.95 1600.08 1614.58 1641.93 1671.68 1687.18 1703.87 1716.85 1742.38 1761.66 1783.82 1814.02 1819.58 1841.39 1846.96 1855.67 1861.51 1909.77 1915.69 1935.86 1948.06 1989.28 2012.11 2016.09 2017.45 2021.00 2022.77 2026.35 2031.02 2036.09 2047.18 2060.07 2067.31 2079.97 2139.52 2151.42 2199.36 2429.32 2452.40 2560.14 4320.53 4321.90 4330.16 4333.05 4344.55 4352.21 4356.55 4360.25 4426.16 4431.92 4436.79 4443.83 4448.41 4452.49 4457.50 4460.58 4817.31 4821.77 4845.70 4850.76 Zero-point correction= 0.316015 (Hartree/Particle) Thermal correction to Energy= 0.327596 Thermal correction to Enthalpy= 0.328540 Thermal correction to Gibbs Free Energy= 0.279325 Sum of electronic and zero-point Energies= -230.506498 Sum of electronic and thermal Energies= -230.494916 Sum of electronic and thermal Enthalpies= -230.493972 Sum of electronic and thermal Free Energies= -230.543187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.570 48.751 103.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.602 Rotational 0.889 2.981 31.210 Vibrational 203.792 42.789 30.770 Vibration 1 0.602 1.954 3.589 Vibration 2 0.606 1.942 3.285 Vibration 3 0.617 1.905 2.704 Vibration 4 0.621 1.892 2.559 Vibration 5 0.635 1.848 2.188 Vibration 6 0.659 1.775 1.783 Vibration 7 0.682 1.705 1.516 Vibration 8 0.711 1.621 1.273 Vibration 9 0.721 1.591 1.201 Vibration 10 0.739 1.543 1.099 Vibration 11 0.752 1.507 1.028 Vibration 12 0.761 1.483 0.985 Vibration 13 0.798 1.389 0.835 Vibration 14 0.823 1.326 0.750 Vibration 15 0.838 1.291 0.706 Vibration 16 0.889 1.174 0.577 Vibration 17 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.330781-128 -128.480460 -295.837192 Total V=0 0.751449D+17 16.875900 38.858195 Vib (Bot) 0.220821-142 -142.655959 -328.477484 Vib (Bot) 1 0.220207D+01 0.342831 0.789398 Vib (Bot) 2 0.187813D+01 0.273726 0.630277 Vib (Bot) 3 0.137585D+01 0.138570 0.319070 Vib (Bot) 4 0.127021D+01 0.103874 0.239179 Vib (Bot) 5 0.102963D+01 0.012680 0.029198 Vib (Bot) 6 0.806871D+00 -0.093196 -0.214592 Vib (Bot) 7 0.678303D+00 -0.168576 -0.388161 Vib (Bot) 8 0.571453D+00 -0.243020 -0.559574 Vib (Bot) 9 0.541678D+00 -0.266259 -0.613084 Vib (Bot) 10 0.499659D+00 -0.301326 -0.693829 Vib (Bot) 11 0.471516D+00 -0.326504 -0.751803 Vib (Bot) 12 0.454549D+00 -0.342419 -0.788449 Vib (Bot) 13 0.396138D+00 -0.402153 -0.925992 Vib (Bot) 14 0.363442D+00 -0.439565 -1.012135 Vib (Bot) 15 0.346856D+00 -0.459851 -1.058845 Vib (Bot) 16 0.297987D+00 -0.525802 -1.210704 Vib (Bot) 17 0.284929D+00 -0.545263 -1.255514 Vib (V=0) 0.501650D+03 2.700401 6.217903 Vib (V=0) 1 0.275812D+01 0.440613 1.014550 Vib (V=0) 2 0.244355D+01 0.388021 0.893451 Vib (V=0) 3 0.196388D+01 0.293116 0.674924 Vib (V=0) 4 0.186507D+01 0.270696 0.623300 Vib (V=0) 5 0.164461D+01 0.216063 0.497504 Vib (V=0) 6 0.144923D+01 0.161138 0.371033 Vib (V=0) 7 0.134267D+01 0.127970 0.294661 Vib (V=0) 8 0.125931D+01 0.100134 0.230567 Vib (V=0) 9 0.123717D+01 0.092428 0.212824 Vib (V=0) 10 0.120687D+01 0.081659 0.188027 Vib (V=0) 11 0.118726D+01 0.074546 0.171649 Vib (V=0) 12 0.117573D+01 0.070309 0.161892 Vib (V=0) 13 0.113791D+01 0.056107 0.129191 Vib (V=0) 14 0.111813D+01 0.048494 0.111662 Vib (V=0) 15 0.110853D+01 0.044748 0.103035 Vib (V=0) 16 0.108206D+01 0.034252 0.078869 Vib (V=0) 17 0.107549D+01 0.031605 0.072773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101446D+09 8.006234 18.435035 Rotational 0.147661D+07 6.169265 14.205257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012979 0.000000908 -0.000021693 2 6 0.000027040 0.000029257 0.000012738 3 6 -0.000007425 -0.000018686 0.000010136 4 6 -0.000017434 0.000008841 -0.000006985 5 6 0.000012800 0.000007707 0.000023727 6 6 -0.000009860 -0.000010992 0.000006539 7 1 0.000000627 -0.000002063 -0.000003389 8 1 0.000004133 0.000002131 -0.000005060 9 1 0.000000713 -0.000004888 -0.000009257 10 1 0.000006481 0.000001736 -0.000011358 11 6 0.000005028 -0.000004689 0.000000344 12 1 0.000001528 -0.000003449 0.000000072 13 1 -0.000002679 -0.000001387 -0.000001911 14 6 0.000006681 0.000023926 0.000016929 15 1 -0.000002533 0.000001789 0.000007512 16 1 -0.000000711 0.000002083 0.000002240 17 6 -0.000017374 -0.000023583 -0.000005533 18 1 0.000001127 -0.000005880 -0.000003967 19 1 0.000004312 -0.000000397 -0.000002162 20 6 0.000006856 0.000005167 0.000006999 21 1 -0.000008532 -0.000006674 -0.000030709 22 1 -0.000004400 -0.000001028 -0.000005142 23 6 -0.000006046 0.000001304 0.000002233 24 1 -0.000002850 -0.000001761 0.000002427 25 1 -0.000000039 -0.000003301 0.000000815 26 6 0.000007610 0.000005510 -0.000001432 27 1 -0.000001208 -0.000007465 -0.000000254 28 1 -0.000002996 -0.000000628 -0.000005366 29 6 0.000019326 0.000003778 0.000006771 30 1 -0.000000370 0.000000566 -0.000001437 31 1 0.000002449 -0.000005055 -0.000005803 32 6 -0.000017002 0.000000565 0.000034079 33 1 0.000000674 -0.000000824 -0.000003664 34 1 0.000007054 0.000007478 -0.000008438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034079 RMS 0.000010083 Leave Link 716 at Tue May 4 18:43:09 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027031 RMS 0.000004652 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00092 0.00157 0.00296 0.00398 0.00489 Eigenvalues --- 0.00646 0.01098 0.01215 0.01389 0.01512 Eigenvalues --- 0.01570 0.01738 0.01886 0.01967 0.02114 Eigenvalues --- 0.02220 0.02452 0.02579 0.02872 0.03129 Eigenvalues --- 0.03396 0.03460 0.03675 0.03728 0.03763 Eigenvalues --- 0.03768 0.03851 0.03879 0.04095 0.04409 Eigenvalues --- 0.04735 0.04916 0.05587 0.05750 0.05925 Eigenvalues --- 0.06693 0.06948 0.07397 0.07601 0.07826 Eigenvalues --- 0.07888 0.08143 0.08233 0.08284 0.08540 Eigenvalues --- 0.08997 0.09769 0.10830 0.10988 0.11344 Eigenvalues --- 0.11783 0.12303 0.12728 0.13408 0.14074 Eigenvalues --- 0.14116 0.15401 0.16785 0.18376 0.19480 Eigenvalues --- 0.21450 0.23709 0.24456 0.28630 0.30483 Eigenvalues --- 0.31388 0.31981 0.32000 0.32049 0.32075 Eigenvalues --- 0.32147 0.32279 0.32334 0.33012 0.33080 Eigenvalues --- 0.33587 0.34096 0.34534 0.35730 0.36602 Eigenvalues --- 0.38004 0.38657 0.38959 0.39766 0.39857 Eigenvalues --- 0.40069 0.40364 0.41376 0.41883 0.43264 Eigenvalues --- 0.44010 0.45688 0.47103 0.51192 0.53590 Eigenvalues --- 0.546681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021867 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65264 0.00002 0.00000 0.00009 0.00009 2.65273 R2 2.65421 0.00000 0.00000 -0.00004 -0.00004 2.65416 R3 2.78213 0.00001 0.00000 0.00001 0.00001 2.78213 R4 5.33076 0.00000 0.00000 -0.00016 -0.00016 5.33060 R5 2.63330 -0.00002 0.00000 -0.00008 -0.00008 2.63322 R6 2.03337 0.00000 0.00000 0.00000 0.00000 2.03337 R7 2.65390 0.00000 0.00000 0.00005 0.00005 2.65395 R8 2.03368 0.00000 0.00000 0.00000 0.00000 2.03369 R9 2.65449 -0.00001 0.00000 -0.00007 -0.00007 2.65442 R10 2.78500 -0.00001 0.00000 -0.00001 -0.00001 2.78499 R11 2.63346 0.00001 0.00000 0.00004 0.00004 2.63350 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 8.68383 0.00000 0.00000 -0.00067 -0.00067 8.68316 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R15 4.56053 -0.00001 0.00000 0.00008 0.00008 4.56061 R16 2.12114 0.00000 0.00000 0.00001 0.00001 2.12115 R17 2.12093 0.00000 0.00000 0.00001 0.00001 2.12094 R18 2.89638 0.00002 0.00000 0.00004 0.00004 2.89643 R19 2.12096 0.00000 0.00000 0.00000 0.00000 2.12095 R20 2.12003 0.00000 0.00000 0.00001 0.00001 2.12004 R21 2.87936 -0.00003 0.00000 -0.00008 -0.00008 2.87928 R22 2.11989 0.00000 0.00000 0.00001 0.00001 2.11990 R23 2.12129 0.00000 0.00000 -0.00001 -0.00001 2.12128 R24 2.87168 0.00001 0.00000 0.00003 0.00003 2.87171 R25 2.12092 0.00002 0.00000 0.00007 0.00007 2.12099 R26 2.12312 0.00000 0.00000 0.00002 0.00002 2.12314 R27 2.86754 0.00002 0.00000 0.00003 0.00003 2.86757 R28 2.12008 0.00000 0.00000 -0.00001 -0.00001 2.12007 R29 2.11896 0.00000 0.00000 0.00000 0.00000 2.11896 R30 2.89881 -0.00001 0.00000 -0.00003 -0.00003 2.89877 R31 2.11877 -0.00001 0.00000 -0.00002 -0.00002 2.11875 R32 2.12133 0.00001 0.00000 0.00002 0.00002 2.12135 R33 2.87364 0.00000 0.00000 0.00001 0.00001 2.87366 R34 2.12004 0.00000 0.00000 -0.00001 -0.00001 2.12003 R35 2.12345 -0.00001 0.00000 -0.00003 -0.00003 2.12342 R36 2.87024 0.00002 0.00000 0.00005 0.00005 2.87028 R37 2.12240 0.00000 0.00000 -0.00003 -0.00003 2.12237 R38 2.12245 0.00000 0.00000 0.00001 0.00001 2.12245 A1 2.08049 0.00000 0.00000 -0.00003 -0.00003 2.08047 A2 2.08782 0.00000 0.00000 -0.00003 -0.00003 2.08779 A3 1.77529 0.00000 0.00000 0.00001 0.00001 1.77530 A4 2.08711 0.00000 0.00000 0.00005 0.00005 2.08717 A5 1.68998 0.00000 0.00000 -0.00008 -0.00008 1.68991 A6 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 A7 2.09411 0.00000 0.00000 -0.00003 -0.00003 2.09408 A8 2.08763 0.00000 0.00000 0.00003 0.00003 2.08766 A9 2.09229 0.00000 0.00000 -0.00001 -0.00001 2.09228 A10 2.08770 0.00000 0.00000 0.00005 0.00005 2.08775 A11 2.09390 0.00000 0.00000 -0.00002 -0.00002 2.09388 A12 2.07958 0.00000 0.00000 -0.00001 -0.00001 2.07957 A13 2.08822 -0.00001 0.00000 -0.00005 -0.00005 2.08817 A14 2.08155 0.00001 0.00000 0.00008 0.00008 2.08163 A15 2.09341 0.00001 0.00000 0.00003 0.00003 2.09344 A16 2.09094 0.00000 0.00000 0.00005 0.00005 2.09098 A17 1.34157 0.00000 0.00000 -0.00006 -0.00006 1.34150 A18 2.08956 0.00000 0.00000 -0.00004 -0.00004 2.08952 A19 1.70681 0.00001 0.00000 0.00013 0.00013 1.70694 A20 1.53859 0.00000 0.00000 0.00016 0.00016 1.53875 A21 2.09161 -0.00001 0.00000 -0.00002 -0.00002 2.09159 A22 2.09091 0.00001 0.00000 0.00008 0.00008 2.09099 A23 2.09041 0.00000 0.00000 -0.00003 -0.00003 2.09038 A24 1.32225 -0.00001 0.00000 0.00004 0.00004 1.32229 A25 1.66276 0.00000 0.00000 0.00020 0.00020 1.66297 A26 1.93082 0.00000 0.00000 -0.00001 -0.00001 1.93082 A27 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A28 1.91429 0.00000 0.00000 0.00005 0.00005 1.91434 A29 1.87236 0.00000 0.00000 -0.00001 -0.00001 1.87235 A30 1.90779 0.00000 0.00000 0.00000 0.00000 1.90778 A31 1.89663 0.00000 0.00000 -0.00003 -0.00003 1.89659 A32 1.88931 0.00000 0.00000 0.00005 0.00005 1.88936 A33 1.87710 0.00000 0.00000 -0.00003 -0.00003 1.87707 A34 2.01384 0.00000 0.00000 0.00006 0.00006 2.01390 A35 1.87019 0.00000 0.00000 -0.00004 -0.00004 1.87015 A36 1.90574 0.00000 0.00000 -0.00002 -0.00002 1.90572 A37 1.90249 0.00000 0.00000 -0.00002 -0.00002 1.90246 A38 1.92220 0.00000 0.00000 -0.00004 -0.00004 1.92216 A39 1.90098 0.00000 0.00000 0.00004 0.00004 1.90102 A40 1.96649 0.00000 0.00000 -0.00002 -0.00002 1.96647 A41 1.86489 0.00000 0.00000 -0.00002 -0.00002 1.86487 A42 1.91100 0.00000 0.00000 0.00003 0.00003 1.91103 A43 1.89528 0.00000 0.00000 0.00001 0.00001 1.89529 A44 1.91053 0.00000 0.00000 -0.00003 -0.00003 1.91050 A45 1.88873 0.00000 0.00000 -0.00001 -0.00001 1.88872 A46 1.99694 0.00000 0.00000 -0.00001 -0.00001 1.99692 A47 1.86847 0.00000 0.00000 -0.00011 -0.00011 1.86835 A48 1.90301 0.00000 0.00000 0.00017 0.00017 1.90318 A49 1.89186 0.00000 0.00000 -0.00001 -0.00001 1.89185 A50 1.91565 0.00000 0.00000 0.00002 0.00002 1.91567 A51 2.42043 0.00000 0.00000 0.00009 0.00009 2.42052 A52 1.94221 0.00000 0.00000 0.00001 0.00001 1.94222 A53 1.94031 0.00000 0.00000 -0.00003 -0.00003 1.94028 A54 1.89143 0.00000 0.00000 0.00000 0.00000 1.89142 A55 1.87753 0.00000 0.00000 0.00003 0.00003 1.87756 A56 1.89835 0.00000 0.00000 -0.00001 -0.00001 1.89834 A57 1.91362 0.00000 0.00000 0.00001 0.00001 1.91363 A58 1.88721 0.00000 0.00000 0.00003 0.00003 1.88724 A59 1.88745 0.00000 0.00000 -0.00005 -0.00005 1.88739 A60 1.99215 0.00000 0.00000 0.00002 0.00002 1.99217 A61 1.87150 0.00000 0.00000 0.00002 0.00002 1.87152 A62 1.90866 0.00000 0.00000 -0.00001 -0.00001 1.90865 A63 1.91298 0.00000 0.00000 0.00000 0.00000 1.91299 A64 1.93007 0.00000 0.00000 0.00003 0.00003 1.93011 A65 1.89218 0.00000 0.00000 0.00003 0.00003 1.89221 A66 2.00096 -0.00001 0.00000 -0.00013 -0.00013 2.00083 A67 1.85946 0.00000 0.00000 -0.00002 -0.00002 1.85945 A68 1.89202 0.00000 0.00000 0.00001 0.00001 1.89203 A69 1.88346 0.00001 0.00000 0.00008 0.00008 1.88355 A70 2.01642 0.00000 0.00000 -0.00007 -0.00007 2.01635 A71 1.89955 0.00000 0.00000 0.00000 0.00000 1.89955 A72 1.89065 0.00000 0.00000 0.00002 0.00002 1.89067 A73 1.88804 0.00000 0.00000 0.00006 0.00006 1.88810 A74 1.89419 0.00000 0.00000 -0.00010 -0.00010 1.89410 A75 1.86985 0.00000 0.00000 0.00010 0.00010 1.86995 A76 1.01386 0.00000 0.00000 0.00034 0.00034 1.01420 D1 0.19719 0.00000 0.00000 0.00001 0.00001 0.19720 D2 -3.08202 0.00000 0.00000 0.00018 0.00018 -3.08184 D3 -2.69247 0.00000 0.00000 0.00000 0.00000 -2.69247 D4 0.31150 0.00000 0.00000 0.00018 0.00018 0.31168 D5 -0.86112 0.00000 0.00000 -0.00010 -0.00010 -0.86121 D6 2.14286 0.00000 0.00000 0.00008 0.00008 2.14293 D7 -0.20677 0.00000 0.00000 -0.00008 -0.00008 -0.20685 D8 3.08856 0.00000 0.00000 -0.00027 -0.00027 3.08830 D9 2.68300 0.00000 0.00000 -0.00009 -0.00009 2.68291 D10 -0.30485 -0.00001 0.00000 -0.00028 -0.00028 -0.30513 D11 -0.39182 0.00000 0.00000 -0.00038 -0.00038 -0.39220 D12 -2.47075 0.00000 0.00000 -0.00037 -0.00037 -2.47111 D13 1.71400 -0.00001 0.00000 -0.00036 -0.00036 1.71364 D14 3.00267 0.00000 0.00000 -0.00037 -0.00037 3.00229 D15 0.92374 0.00000 0.00000 -0.00036 -0.00036 0.92338 D16 -1.17471 0.00000 0.00000 -0.00035 -0.00035 -1.17506 D17 -2.27083 0.00000 0.00000 -0.00034 -0.00034 -2.27117 D18 1.93342 0.00000 0.00000 -0.00032 -0.00032 1.93310 D19 -0.16502 0.00000 0.00000 -0.00031 -0.00031 -0.16533 D20 -1.30962 0.00000 0.00000 0.00035 0.00035 -1.30926 D21 0.82362 0.00000 0.00000 0.00030 0.00030 0.82392 D22 0.00966 0.00000 0.00000 0.00007 0.00007 0.00973 D23 3.00522 0.00000 0.00000 0.00021 0.00021 3.00543 D24 -2.99482 0.00000 0.00000 -0.00010 -0.00010 -2.99492 D25 0.00073 0.00000 0.00000 0.00004 0.00004 0.00078 D26 -0.20673 0.00000 0.00000 -0.00007 -0.00007 -0.20680 D27 2.65640 0.00000 0.00000 0.00004 0.00004 2.65644 D28 3.08143 0.00000 0.00000 -0.00022 -0.00022 3.08121 D29 -0.33863 0.00000 0.00000 -0.00011 -0.00011 -0.33874 D30 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D31 -3.09083 0.00000 0.00000 0.00025 0.00025 -3.09058 D32 1.79416 0.00000 0.00000 0.00011 0.00011 1.79427 D33 -2.66712 0.00000 0.00000 -0.00009 -0.00009 -2.66721 D34 0.32815 0.00000 0.00000 0.00016 0.00016 0.32831 D35 -1.07004 0.00000 0.00000 0.00002 0.00002 -1.07002 D36 2.53189 0.00000 0.00000 0.00012 0.00012 2.53201 D37 0.43940 0.00000 0.00000 0.00010 0.00010 0.43950 D38 -1.66478 0.00000 0.00000 0.00011 0.00011 -1.66468 D39 -0.88848 0.00000 0.00000 0.00021 0.00021 -0.88827 D40 -2.98097 0.00000 0.00000 0.00019 0.00019 -2.98078 D41 1.19803 0.00000 0.00000 0.00020 0.00020 1.19823 D42 0.00958 0.00000 0.00000 0.00008 0.00008 0.00966 D43 2.99747 0.00000 0.00000 0.00028 0.00028 2.99775 D44 1.46271 0.00000 0.00000 0.00000 0.00000 1.46271 D45 -2.98580 0.00000 0.00000 -0.00018 -0.00018 -2.98598 D46 0.00209 0.00000 0.00000 0.00002 0.00002 0.00211 D47 -1.53268 0.00000 0.00000 -0.00025 -0.00025 -1.53293 D48 -1.37429 0.00000 0.00000 0.00008 0.00008 -1.37421 D49 1.61360 0.00000 0.00000 0.00028 0.00028 1.61388 D50 0.07884 0.00000 0.00000 0.00000 0.00000 0.07884 D51 -1.02302 -0.00001 0.00000 -0.00012 -0.00012 -1.02315 D52 1.05459 0.00000 0.00000 -0.00012 -0.00012 1.05448 D53 -3.13849 -0.00001 0.00000 -0.00014 -0.00014 -3.13862 D54 -2.40971 0.00000 0.00000 0.00055 0.00055 -2.40917 D55 1.78938 0.00001 0.00000 0.00063 0.00063 1.79001 D56 1.37868 0.00000 0.00000 0.00037 0.00037 1.37904 D57 -2.88921 0.00000 0.00000 0.00033 0.00033 -2.88888 D58 -0.76205 0.00000 0.00000 0.00032 0.00032 -0.76173 D59 -2.78480 0.00000 0.00000 0.00039 0.00039 -2.78441 D60 -0.76950 0.00000 0.00000 0.00035 0.00035 -0.76914 D61 1.35766 0.00000 0.00000 0.00034 0.00034 1.35800 D62 -0.74660 0.00000 0.00000 0.00036 0.00036 -0.74624 D63 1.26870 0.00000 0.00000 0.00033 0.00033 1.26902 D64 -2.88733 0.00000 0.00000 0.00031 0.00031 -2.88702 D65 -0.30525 0.00000 0.00000 -0.00015 -0.00015 -0.30540 D66 -2.34508 0.00000 0.00000 -0.00012 -0.00012 -2.34520 D67 1.83397 0.00000 0.00000 -0.00015 -0.00015 1.83382 D68 -2.43721 -0.00001 0.00000 -0.00023 -0.00023 -2.43744 D69 1.80615 0.00000 0.00000 -0.00021 -0.00021 1.80595 D70 -0.29799 0.00000 0.00000 -0.00024 -0.00024 -0.29822 D71 1.80822 0.00000 0.00000 -0.00016 -0.00016 1.80806 D72 -0.23161 0.00000 0.00000 -0.00013 -0.00013 -0.23174 D73 -2.33575 0.00000 0.00000 -0.00016 -0.00016 -2.33591 D74 -0.87906 0.00000 0.00000 0.00005 0.00005 -0.87900 D75 1.15158 0.00000 0.00000 -0.00011 -0.00011 1.15147 D76 -3.02068 0.00000 0.00000 -0.00013 -0.00013 -3.02081 D77 1.26644 0.00000 0.00000 0.00001 0.00001 1.26645 D78 -2.98611 -0.00001 0.00000 -0.00015 -0.00015 -2.98626 D79 -0.87518 0.00000 0.00000 -0.00018 -0.00018 -0.87536 D80 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98646 D81 -0.95583 0.00000 0.00000 -0.00016 -0.00016 -0.95598 D82 1.15511 0.00000 0.00000 -0.00018 -0.00018 1.15492 D83 -0.14967 0.00000 0.00000 -0.00012 -0.00012 -0.14978 D84 0.01068 0.00000 0.00000 -0.00039 -0.00039 0.01029 D85 -2.19311 0.00000 0.00000 -0.00002 -0.00002 -2.19312 D86 -2.03276 0.00000 0.00000 -0.00029 -0.00029 -2.03305 D87 2.04688 -0.00001 0.00000 -0.00004 -0.00004 2.04685 D88 2.20723 0.00000 0.00000 -0.00031 -0.00031 2.20692 D89 1.46685 0.00000 0.00000 -0.00035 -0.00035 1.46650 D90 -0.66045 0.00000 0.00000 -0.00038 -0.00038 -0.66084 D91 -2.68786 0.00000 0.00000 -0.00051 -0.00051 -2.68838 D92 -0.67884 0.00000 0.00000 -0.00043 -0.00043 -0.67927 D93 -2.80615 0.00000 0.00000 -0.00046 -0.00046 -2.80661 D94 1.44963 0.00000 0.00000 -0.00059 -0.00059 1.44904 D95 -2.70713 0.00000 0.00000 -0.00038 -0.00038 -2.70751 D96 1.44875 0.00000 0.00000 -0.00042 -0.00042 1.44833 D97 -0.57866 0.00000 0.00000 -0.00054 -0.00054 -0.57920 D98 -3.12552 0.00000 0.00000 -0.00016 -0.00016 -3.12568 D99 -1.10440 0.00000 0.00000 -0.00015 -0.00015 -1.10455 D100 1.02949 0.00000 0.00000 -0.00018 -0.00018 1.02932 D101 -1.01169 0.00000 0.00000 -0.00016 -0.00016 -1.01185 D102 1.00943 0.00000 0.00000 -0.00016 -0.00016 1.00928 D103 -3.13986 0.00000 0.00000 -0.00018 -0.00018 -3.14004 D104 1.03698 0.00000 0.00000 -0.00013 -0.00013 1.03685 D105 3.05810 0.00000 0.00000 -0.00012 -0.00012 3.05798 D106 -1.09119 0.00000 0.00000 -0.00014 -0.00014 -1.09134 D107 -0.21132 0.00000 0.00000 -0.00008 -0.00008 -0.21139 D108 1.82126 0.00000 0.00000 -0.00007 -0.00007 1.82119 D109 -2.35659 0.00000 0.00000 -0.00003 -0.00003 -2.35661 D110 -2.32766 0.00000 0.00000 -0.00011 -0.00011 -2.32777 D111 -0.29508 0.00000 0.00000 -0.00010 -0.00010 -0.29518 D112 1.81026 0.00000 0.00000 -0.00006 -0.00006 1.81020 D113 1.90853 0.00000 0.00000 -0.00013 -0.00013 1.90840 D114 -2.34208 0.00000 0.00000 -0.00012 -0.00012 -2.34220 D115 -0.23674 0.00000 0.00000 -0.00008 -0.00008 -0.23682 D116 1.29196 0.00000 0.00000 0.00041 0.00041 1.29237 D117 -2.85777 0.00000 0.00000 0.00041 0.00041 -2.85736 D118 -0.83461 0.00000 0.00000 0.00051 0.00051 -0.83410 D119 -0.87366 0.00000 0.00000 0.00045 0.00045 -0.87322 D120 1.25979 0.00000 0.00000 0.00045 0.00045 1.26024 D121 -3.00024 0.00000 0.00000 0.00055 0.00055 -2.99969 D122 -2.88108 0.00000 0.00000 0.00042 0.00042 -2.88066 D123 -0.74763 0.00000 0.00000 0.00043 0.00043 -0.74720 D124 1.27553 0.00000 0.00000 0.00052 0.00052 1.27605 D125 -1.04635 0.00000 0.00000 0.00004 0.00004 -1.04631 D126 1.15537 0.00000 0.00000 -0.00010 -0.00010 1.15527 D127 -3.09292 0.00000 0.00000 -0.00003 -0.00003 -3.09294 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.172167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4045 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4722 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8209 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4044 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R10 R(4,23) 1.4738 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R13 R(5,34) 4.5953 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,21) 2.4133 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1225 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1223 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5327 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,16) 1.1219 -DE/DX = 0.0 ! ! R21 R(14,17) 1.5237 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1218 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1225 -DE/DX = 0.0 ! ! R24 R(17,20) 1.5196 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1223 -DE/DX = 0.0 ! ! R26 R(20,22) 1.1235 -DE/DX = 0.0 ! ! R27 R(20,32) 1.5174 -DE/DX = 0.0 ! ! R28 R(23,24) 1.1219 -DE/DX = 0.0 ! ! R29 R(23,25) 1.1213 -DE/DX = 0.0 ! ! R30 R(23,26) 1.534 -DE/DX = 0.0 ! ! R31 R(26,27) 1.1212 -DE/DX = 0.0 ! ! R32 R(26,28) 1.1226 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5207 -DE/DX = 0.0 ! ! R34 R(29,30) 1.1219 -DE/DX = 0.0 ! ! R35 R(29,31) 1.1237 -DE/DX = 0.0 ! ! R36 R(29,32) 1.5189 -DE/DX = 0.0 ! ! R37 R(32,33) 1.1231 -DE/DX = 0.0 ! ! R38 R(32,34) 1.1232 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2033 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6231 -DE/DX = 0.0 ! ! A3 A(2,1,21) 101.7164 -DE/DX = 0.0 ! ! A4 A(6,1,11) 119.5827 -DE/DX = 0.0 ! ! A5 A(11,1,21) 96.829 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.9349 -DE/DX = 0.0 ! ! A7 A(1,2,7) 119.9839 -DE/DX = 0.0 ! ! A8 A(3,2,7) 119.6124 -DE/DX = 0.0 ! ! A9 A(2,3,4) 119.8796 -DE/DX = 0.0 ! ! A10 A(2,3,8) 119.6165 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.9718 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.1509 -DE/DX = 0.0 ! ! A13 A(3,4,23) 119.646 -DE/DX = 0.0 ! ! A14 A(5,4,23) 119.264 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.9437 -DE/DX = 0.0 ! ! A16 A(4,5,9) 119.8018 -DE/DX = 0.0 ! ! A17 A(4,5,34) 76.8661 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.723 -DE/DX = 0.0 ! ! A19 A(6,5,34) 97.793 -DE/DX = 0.0 ! ! A20 A(9,5,34) 88.1546 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.8402 -DE/DX = 0.0 ! ! A22 A(1,6,10) 119.8004 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.7717 -DE/DX = 0.0 ! ! A24 A(5,6,21) 75.7594 -DE/DX = 0.0 ! ! A25 A(10,6,21) 95.2694 -DE/DX = 0.0 ! ! A26 A(1,11,12) 110.628 -DE/DX = 0.0 ! ! A27 A(1,11,13) 111.2146 -DE/DX = 0.0 ! ! A28 A(1,11,14) 109.6805 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.2782 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3081 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6688 -DE/DX = 0.0 ! ! A32 A(11,14,15) 108.2494 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.5499 -DE/DX = 0.0 ! ! A34 A(11,14,17) 115.3844 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.1541 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.191 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.0044 -DE/DX = 0.0 ! ! A38 A(14,17,18) 110.134 -DE/DX = 0.0 ! ! A39 A(14,17,19) 108.9182 -DE/DX = 0.0 ! ! A40 A(14,17,20) 112.6714 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8503 -DE/DX = 0.0 ! ! A42 A(18,17,20) 109.4923 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.5915 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4655 -DE/DX = 0.0 ! ! A45 A(17,20,22) 108.2164 -DE/DX = 0.0 ! ! A46 A(17,20,32) 114.416 -DE/DX = 0.0 ! ! A47 A(21,20,22) 107.0553 -DE/DX = 0.0 ! ! A48 A(21,20,32) 109.0342 -DE/DX = 0.0 ! ! A49 A(22,20,32) 108.3955 -DE/DX = 0.0 ! ! A50 A(1,21,20) 109.7589 -DE/DX = 0.0 ! ! A51 A(6,21,20) 138.6803 -DE/DX = 0.0 ! ! A52 A(4,23,24) 111.2805 -DE/DX = 0.0 ! ! A53 A(4,23,25) 111.1713 -DE/DX = 0.0 ! ! A54 A(4,23,26) 108.3708 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5748 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.7675 -DE/DX = 0.0 ! ! A57 A(25,23,26) 109.6423 -DE/DX = 0.0 ! ! A58 A(23,26,27) 108.1293 -DE/DX = 0.0 ! ! A59 A(23,26,28) 108.1427 -DE/DX = 0.0 ! ! A60 A(23,26,29) 114.1415 -DE/DX = 0.0 ! ! A61 A(27,26,28) 107.2291 -DE/DX = 0.0 ! ! A62 A(27,26,29) 109.3582 -DE/DX = 0.0 ! ! A63 A(28,26,29) 109.6059 -DE/DX = 0.0 ! ! A64 A(26,29,30) 110.5851 -DE/DX = 0.0 ! ! A65 A(26,29,31) 108.414 -DE/DX = 0.0 ! ! A66 A(26,29,32) 114.6467 -DE/DX = 0.0 ! ! A67 A(30,29,31) 106.5395 -DE/DX = 0.0 ! ! A68 A(30,29,32) 108.4049 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.9145 -DE/DX = 0.0 ! ! A70 A(20,32,29) 115.5324 -DE/DX = 0.0 ! ! A71 A(20,32,33) 108.836 -DE/DX = 0.0 ! ! A72 A(20,32,34) 108.3263 -DE/DX = 0.0 ! ! A73 A(29,32,33) 108.1769 -DE/DX = 0.0 ! ! A74 A(29,32,34) 108.5293 -DE/DX = 0.0 ! ! A75 A(33,32,34) 107.1346 -DE/DX = 0.0 ! ! A76 A(5,34,32) 58.0902 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.2984 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -176.5867 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -154.2672 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 17.8477 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -49.3384 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 122.7766 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8472 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 176.9617 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) 153.7243 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -17.4668 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -22.4494 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -141.5633 -DE/DX = 0.0 ! ! D13 D(2,1,11,14) 98.2047 -DE/DX = 0.0 ! ! D14 D(6,1,11,12) 172.0401 -DE/DX = 0.0 ! ! D15 D(6,1,11,13) 52.9262 -DE/DX = 0.0 ! ! D16 D(6,1,11,14) -67.3058 -DE/DX = 0.0 ! ! D17 D(21,1,11,12) -130.1092 -DE/DX = 0.0 ! ! D18 D(21,1,11,13) 110.7769 -DE/DX = 0.0 ! ! D19 D(21,1,11,14) -9.4551 -DE/DX = 0.0 ! ! D20 D(2,1,21,20) -75.0354 -DE/DX = 0.0 ! ! D21 D(11,1,21,20) 47.1901 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.5536 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 172.1863 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -171.5907 -DE/DX = 0.0 ! ! D25 D(7,2,3,8) 0.042 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -11.8445 -DE/DX = 0.0 ! ! D27 D(2,3,4,23) 152.2005 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 176.5528 -DE/DX = 0.0 ! ! D29 D(8,3,4,23) -19.4021 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 11.292 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -177.0917 -DE/DX = 0.0 ! ! D32 D(3,4,5,34) 102.7977 -DE/DX = 0.0 ! ! D33 D(23,4,5,6) -152.8146 -DE/DX = 0.0 ! ! D34 D(23,4,5,9) 18.8017 -DE/DX = 0.0 ! ! D35 D(23,4,5,34) -61.3089 -DE/DX = 0.0 ! ! D36 D(3,4,23,24) 145.0666 -DE/DX = 0.0 ! ! D37 D(3,4,23,25) 25.1758 -DE/DX = 0.0 ! ! D38 D(3,4,23,26) -95.3851 -DE/DX = 0.0 ! ! D39 D(5,4,23,24) -50.9064 -DE/DX = 0.0 ! ! D40 D(5,4,23,25) -170.7972 -DE/DX = 0.0 ! ! D41 D(5,4,23,26) 68.6419 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 0.5489 -DE/DX = 0.0 ! ! D43 D(4,5,6,10) 171.7426 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 83.8071 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) -171.074 -DE/DX = 0.0 ! ! D46 D(9,5,6,10) 0.1196 -DE/DX = 0.0 ! ! D47 D(9,5,6,21) -87.8159 -DE/DX = 0.0 ! ! D48 D(34,5,6,1) -78.741 -DE/DX = 0.0 ! ! D49 D(34,5,6,10) 92.4527 -DE/DX = 0.0 ! ! D50 D(34,5,6,21) 4.5172 -DE/DX = 0.0 ! ! D51 D(4,5,34,32) -58.6149 -DE/DX = 0.0 ! ! D52 D(6,5,34,32) 60.4238 -DE/DX = 0.0 ! ! D53 D(9,5,34,32) -179.822 -DE/DX = 0.0 ! ! D54 D(5,6,21,20) -138.0664 -DE/DX = 0.0 ! ! D55 D(10,6,21,20) 102.5238 -DE/DX = 0.0 ! ! D56 D(1,11,14,15) 78.9923 -DE/DX = 0.0 ! ! D57 D(1,11,14,16) -165.5397 -DE/DX = 0.0 ! ! D58 D(1,11,14,17) -43.6625 -DE/DX = 0.0 ! ! D59 D(12,11,14,15) -159.557 -DE/DX = 0.0 ! ! D60 D(12,11,14,16) -44.0891 -DE/DX = 0.0 ! ! D61 D(12,11,14,17) 77.7881 -DE/DX = 0.0 ! ! D62 D(13,11,14,15) -42.777 -DE/DX = 0.0 ! ! D63 D(13,11,14,16) 72.691 -DE/DX = 0.0 ! ! D64 D(13,11,14,17) -165.4319 -DE/DX = 0.0 ! ! D65 D(11,14,17,18) -17.4896 -DE/DX = 0.0 ! ! D66 D(11,14,17,19) -134.363 -DE/DX = 0.0 ! ! D67 D(11,14,17,20) 105.0788 -DE/DX = 0.0 ! ! D68 D(15,14,17,18) -139.6417 -DE/DX = 0.0 ! ! D69 D(15,14,17,19) 103.4849 -DE/DX = 0.0 ! ! D70 D(15,14,17,20) -17.0733 -DE/DX = 0.0 ! ! D71 D(16,14,17,18) 103.6032 -DE/DX = 0.0 ! ! D72 D(16,14,17,19) -13.2702 -DE/DX = 0.0 ! ! D73 D(16,14,17,20) -133.8284 -DE/DX = 0.0 ! ! D74 D(14,17,20,21) -50.3663 -DE/DX = 0.0 ! ! D75 D(14,17,20,22) 65.9807 -DE/DX = 0.0 ! ! D76 D(14,17,20,32) -173.0719 -DE/DX = 0.0 ! ! D77 D(18,17,20,21) 72.5615 -DE/DX = 0.0 ! ! D78 D(18,17,20,22) -171.0915 -DE/DX = 0.0 ! ! D79 D(18,17,20,32) -50.1441 -DE/DX = 0.0 ! ! D80 D(19,17,20,21) -171.1117 -DE/DX = 0.0 ! ! D81 D(19,17,20,22) -54.7647 -DE/DX = 0.0 ! ! D82 D(19,17,20,32) 66.1826 -DE/DX = 0.0 ! ! D83 D(17,20,21,1) -8.5754 -DE/DX = 0.0 ! ! D84 D(17,20,21,6) 0.6118 -DE/DX = 0.0 ! ! D85 D(22,20,21,1) -125.6558 -DE/DX = 0.0 ! ! D86 D(22,20,21,6) -116.4687 -DE/DX = 0.0 ! ! D87 D(32,20,21,1) 117.2778 -DE/DX = 0.0 ! ! D88 D(32,20,21,6) 126.4649 -DE/DX = 0.0 ! ! D89 D(17,20,32,29) 84.0443 -DE/DX = 0.0 ! ! D90 D(17,20,32,33) -37.8412 -DE/DX = 0.0 ! ! D91 D(17,20,32,34) -154.0032 -DE/DX = 0.0 ! ! D92 D(21,20,32,29) -38.8949 -DE/DX = 0.0 ! ! D93 D(21,20,32,33) -160.7803 -DE/DX = 0.0 ! ! D94 D(21,20,32,34) 83.0577 -DE/DX = 0.0 ! ! D95 D(22,20,32,29) -155.1073 -DE/DX = 0.0 ! ! D96 D(22,20,32,33) 83.0072 -DE/DX = 0.0 ! ! D97 D(22,20,32,34) -33.1548 -DE/DX = 0.0 ! ! D98 D(4,23,26,27) -179.0791 -DE/DX = 0.0 ! ! D99 D(4,23,26,28) -63.2775 -DE/DX = 0.0 ! ! D100 D(4,23,26,29) 58.9856 -DE/DX = 0.0 ! ! D101 D(24,23,26,27) -57.9653 -DE/DX = 0.0 ! ! D102 D(24,23,26,28) 57.8363 -DE/DX = 0.0 ! ! D103 D(24,23,26,29) -179.9006 -DE/DX = 0.0 ! ! D104 D(25,23,26,27) 59.4146 -DE/DX = 0.0 ! ! D105 D(25,23,26,28) 175.2162 -DE/DX = 0.0 ! ! D106 D(25,23,26,29) -62.5207 -DE/DX = 0.0 ! ! D107 D(23,26,29,30) -12.1076 -DE/DX = 0.0 ! ! D108 D(23,26,29,31) 104.3505 -DE/DX = 0.0 ! ! D109 D(23,26,29,32) -135.0225 -DE/DX = 0.0 ! ! D110 D(27,26,29,30) -133.3649 -DE/DX = 0.0 ! ! D111 D(27,26,29,31) -16.9068 -DE/DX = 0.0 ! ! D112 D(27,26,29,32) 103.7201 -DE/DX = 0.0 ! ! D113 D(28,26,29,30) 109.3506 -DE/DX = 0.0 ! ! D114 D(28,26,29,31) -134.1913 -DE/DX = 0.0 ! ! D115 D(28,26,29,32) -13.5643 -DE/DX = 0.0 ! ! D116 D(26,29,32,20) 74.0241 -DE/DX = 0.0 ! ! D117 D(26,29,32,33) -163.7383 -DE/DX = 0.0 ! ! D118 D(26,29,32,34) -47.8198 -DE/DX = 0.0 ! ! D119 D(30,29,32,20) -50.0572 -DE/DX = 0.0 ! ! D120 D(30,29,32,33) 72.1805 -DE/DX = 0.0 ! ! D121 D(30,29,32,34) -171.901 -DE/DX = 0.0 ! ! D122 D(31,29,32,20) -165.0736 -DE/DX = 0.0 ! ! D123 D(31,29,32,33) -42.836 -DE/DX = 0.0 ! ! D124 D(31,29,32,34) 73.0825 -DE/DX = 0.0 ! ! D125 D(20,32,34,5) -59.9514 -DE/DX = 0.0 ! ! D126 D(29,32,34,5) 66.1978 -DE/DX = 0.0 ! ! 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WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 4 minutes 46.3 seconds. File lengths (MBytes): RWF= 346 Int= 0 D2E= 0 Chk= 126 Scr= 1 Normal termination of Gaussian DV at Tue May 4 18:43:13 2010.