Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3860656.cx1/Gau-17440.inp -scrdir=/tmp/pbs.3860656.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 17441. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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.08, 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.08 14-Mar-2010 5-May-2010 ****************************************** %mem=900MB %chk=/work/mvacher/gdv/OniomCI/s0s1_FC_oniom_cas_631gd_am1.chk ---------------------------------------------------------------------- #p force oniom(cas(6,6,nroot=2)/6-31g(d):am1) nosymm guess=read geom=c heck pop=full ---------------------------------------------------------------------- 1/10=7,29=2,30=1,38=1,52=2/1,3; 2/12=2,15=1,40=1/2; 1/10=7,30=1,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=3015/20; 7/9=1,29=1,44=-1/16; 1/10=7,30=1,52=2/3; 99//99; Leave Link 1 at Wed May 5 09:52:52 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------- s0s1_FC_oniom_cas_631gd_am1 --------------------------- Redundant internal coordinates taken from checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_FC_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 Wed May 5 09:52:53 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 estimate D2E/DX2 ! ! R2 R(1,6) 1.4045 estimate D2E/DX2 ! ! R3 R(1,11) 1.4722 estimate D2E/DX2 ! ! R4 R(1,21) 2.8209 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,7) 1.076 estimate D2E/DX2 ! ! R7 R(3,4) 1.4044 estimate D2E/DX2 ! ! R8 R(3,8) 1.0762 estimate D2E/DX2 ! ! R9 R(4,5) 1.4047 estimate D2E/DX2 ! ! R10 R(4,23) 1.4738 estimate D2E/DX2 ! ! R11 R(5,6) 1.3936 estimate D2E/DX2 ! ! R12 R(5,9) 1.0758 estimate D2E/DX2 ! ! R13 R(5,34) 4.5953 estimate D2E/DX2 ! ! R14 R(6,10) 1.0758 estimate D2E/DX2 ! ! R15 R(6,21) 2.4133 estimate D2E/DX2 ! ! R16 R(11,12) 1.1225 estimate D2E/DX2 ! ! R17 R(11,13) 1.1223 estimate D2E/DX2 ! ! R18 R(11,14) 1.5327 estimate D2E/DX2 ! ! R19 R(14,15) 1.1224 estimate D2E/DX2 ! ! R20 R(14,16) 1.1219 estimate D2E/DX2 ! ! R21 R(14,17) 1.5237 estimate D2E/DX2 ! ! R22 R(17,18) 1.1218 estimate D2E/DX2 ! ! R23 R(17,19) 1.1225 estimate D2E/DX2 ! ! R24 R(17,20) 1.5196 estimate D2E/DX2 ! ! R25 R(20,21) 1.1223 estimate D2E/DX2 ! ! R26 R(20,22) 1.1235 estimate D2E/DX2 ! ! R27 R(20,32) 1.5174 estimate D2E/DX2 ! ! R28 R(23,24) 1.1219 estimate D2E/DX2 ! ! R29 R(23,25) 1.1213 estimate D2E/DX2 ! ! R30 R(23,26) 1.534 estimate D2E/DX2 ! ! R31 R(26,27) 1.1212 estimate D2E/DX2 ! ! R32 R(26,28) 1.1226 estimate D2E/DX2 ! ! R33 R(26,29) 1.5207 estimate D2E/DX2 ! ! R34 R(29,30) 1.1219 estimate D2E/DX2 ! ! R35 R(29,31) 1.1237 estimate D2E/DX2 ! ! R36 R(29,32) 1.5189 estimate D2E/DX2 ! ! R37 R(32,33) 1.1231 estimate D2E/DX2 ! ! R38 R(32,34) 1.1232 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2033 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.6231 estimate D2E/DX2 ! ! A3 A(2,1,21) 101.7164 estimate D2E/DX2 ! ! A4 A(6,1,11) 119.5827 estimate D2E/DX2 ! ! A5 A(11,1,21) 96.829 estimate D2E/DX2 ! ! A6 A(1,2,3) 119.9349 estimate D2E/DX2 ! ! A7 A(1,2,7) 119.9839 estimate D2E/DX2 ! ! A8 A(3,2,7) 119.6124 estimate D2E/DX2 ! ! A9 A(2,3,4) 119.8796 estimate D2E/DX2 ! ! A10 A(2,3,8) 119.6165 estimate D2E/DX2 ! ! A11 A(4,3,8) 119.9718 estimate D2E/DX2 ! ! A12 A(3,4,5) 119.1509 estimate D2E/DX2 ! ! A13 A(3,4,23) 119.646 estimate D2E/DX2 ! ! A14 A(5,4,23) 119.264 estimate D2E/DX2 ! ! A15 A(4,5,6) 119.9437 estimate D2E/DX2 ! ! A16 A(4,5,9) 119.8018 estimate D2E/DX2 ! ! A17 A(4,5,34) 76.8661 estimate D2E/DX2 ! ! A18 A(6,5,9) 119.723 estimate D2E/DX2 ! ! A19 A(6,5,34) 97.793 estimate D2E/DX2 ! ! A20 A(9,5,34) 88.1546 estimate D2E/DX2 ! ! A21 A(1,6,5) 119.8402 estimate D2E/DX2 ! ! A22 A(1,6,10) 119.8004 estimate D2E/DX2 ! ! A23 A(5,6,10) 119.7717 estimate D2E/DX2 ! ! A24 A(5,6,21) 75.7594 estimate D2E/DX2 ! ! A25 A(10,6,21) 95.2694 estimate D2E/DX2 ! ! A26 A(1,11,12) 110.628 estimate D2E/DX2 ! ! A27 A(1,11,13) 111.2146 estimate D2E/DX2 ! ! A28 A(1,11,14) 109.6805 estimate D2E/DX2 ! ! A29 A(12,11,13) 107.2782 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.3081 estimate D2E/DX2 ! ! A31 A(13,11,14) 108.6688 estimate D2E/DX2 ! ! A32 A(11,14,15) 108.2494 estimate D2E/DX2 ! ! A33 A(11,14,16) 107.5499 estimate D2E/DX2 ! ! A34 A(11,14,17) 115.3844 estimate D2E/DX2 ! ! A35 A(15,14,16) 107.1541 estimate D2E/DX2 ! ! A36 A(15,14,17) 109.191 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.0044 estimate D2E/DX2 ! ! A38 A(14,17,18) 110.134 estimate D2E/DX2 ! ! A39 A(14,17,19) 108.9182 estimate D2E/DX2 ! ! A40 A(14,17,20) 112.6714 estimate D2E/DX2 ! ! A41 A(18,17,19) 106.8503 estimate D2E/DX2 ! ! A42 A(18,17,20) 109.4923 estimate D2E/DX2 ! ! A43 A(19,17,20) 108.5915 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4655 estimate D2E/DX2 ! ! A45 A(17,20,22) 108.2164 estimate D2E/DX2 ! ! A46 A(17,20,32) 114.416 estimate D2E/DX2 ! ! A47 A(21,20,22) 107.0553 estimate D2E/DX2 ! ! A48 A(21,20,32) 109.0342 estimate D2E/DX2 ! ! A49 A(22,20,32) 108.3955 estimate D2E/DX2 ! ! A50 A(1,21,20) 109.7589 estimate D2E/DX2 ! ! A51 A(6,21,20) 138.6803 estimate D2E/DX2 ! ! A52 A(4,23,24) 111.2805 estimate D2E/DX2 ! ! A53 A(4,23,25) 111.1713 estimate D2E/DX2 ! ! A54 A(4,23,26) 108.3708 estimate D2E/DX2 ! ! A55 A(24,23,25) 107.5748 estimate D2E/DX2 ! ! A56 A(24,23,26) 108.7675 estimate D2E/DX2 ! ! A57 A(25,23,26) 109.6423 estimate D2E/DX2 ! ! A58 A(23,26,27) 108.1293 estimate D2E/DX2 ! ! A59 A(23,26,28) 108.1427 estimate D2E/DX2 ! ! A60 A(23,26,29) 114.1415 estimate D2E/DX2 ! ! A61 A(27,26,28) 107.2291 estimate D2E/DX2 ! ! A62 A(27,26,29) 109.3582 estimate D2E/DX2 ! ! A63 A(28,26,29) 109.6059 estimate D2E/DX2 ! ! A64 A(26,29,30) 110.5851 estimate D2E/DX2 ! ! A65 A(26,29,31) 108.414 estimate D2E/DX2 ! ! A66 A(26,29,32) 114.6467 estimate D2E/DX2 ! ! A67 A(30,29,31) 106.5395 estimate D2E/DX2 ! ! A68 A(30,29,32) 108.4049 estimate D2E/DX2 ! ! A69 A(31,29,32) 107.9145 estimate D2E/DX2 ! ! A70 A(20,32,29) 115.5324 estimate D2E/DX2 ! ! A71 A(20,32,33) 108.836 estimate D2E/DX2 ! ! A72 A(20,32,34) 108.3263 estimate D2E/DX2 ! ! A73 A(29,32,33) 108.1769 estimate D2E/DX2 ! ! A74 A(29,32,34) 108.5293 estimate D2E/DX2 ! ! A75 A(33,32,34) 107.1346 estimate D2E/DX2 ! ! A76 A(5,34,32) 58.0902 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 11.2984 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -176.5867 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -154.2672 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 17.8477 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -49.3384 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 122.7766 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.8472 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 176.9617 estimate D2E/DX2 ! ! D9 D(11,1,6,5) 153.7243 estimate D2E/DX2 ! ! D10 D(11,1,6,10) -17.4668 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -22.4494 estimate D2E/DX2 ! ! D12 D(2,1,11,13) -141.5633 estimate D2E/DX2 ! ! D13 D(2,1,11,14) 98.2047 estimate D2E/DX2 ! ! D14 D(6,1,11,12) 172.0401 estimate D2E/DX2 ! ! D15 D(6,1,11,13) 52.9262 estimate D2E/DX2 ! ! D16 D(6,1,11,14) -67.3058 estimate D2E/DX2 ! ! D17 D(21,1,11,12) -130.1092 estimate D2E/DX2 ! ! D18 D(21,1,11,13) 110.7769 estimate D2E/DX2 ! ! D19 D(21,1,11,14) -9.4551 estimate D2E/DX2 ! ! D20 D(2,1,21,20) -75.0354 estimate D2E/DX2 ! ! D21 D(11,1,21,20) 47.1901 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 0.5536 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 172.1863 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -171.5907 estimate D2E/DX2 ! ! D25 D(7,2,3,8) 0.042 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -11.8445 estimate D2E/DX2 ! ! D27 D(2,3,4,23) 152.2005 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 176.5528 estimate D2E/DX2 ! ! D29 D(8,3,4,23) -19.4021 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 11.292 estimate D2E/DX2 ! ! D31 D(3,4,5,9) -177.0917 estimate D2E/DX2 ! ! D32 D(3,4,5,34) 102.7977 estimate D2E/DX2 ! ! D33 D(23,4,5,6) -152.8146 estimate D2E/DX2 ! ! D34 D(23,4,5,9) 18.8017 estimate D2E/DX2 ! ! D35 D(23,4,5,34) -61.3089 estimate D2E/DX2 ! ! D36 D(3,4,23,24) 145.0666 estimate D2E/DX2 ! ! D37 D(3,4,23,25) 25.1758 estimate D2E/DX2 ! ! D38 D(3,4,23,26) -95.3851 estimate D2E/DX2 ! ! D39 D(5,4,23,24) -50.9064 estimate D2E/DX2 ! ! D40 D(5,4,23,25) -170.7972 estimate D2E/DX2 ! ! D41 D(5,4,23,26) 68.6419 estimate D2E/DX2 ! ! D42 D(4,5,6,1) 0.5489 estimate D2E/DX2 ! ! D43 D(4,5,6,10) 171.7426 estimate D2E/DX2 ! ! D44 D(4,5,6,21) 83.8071 estimate D2E/DX2 ! ! D45 D(9,5,6,1) -171.074 estimate D2E/DX2 ! ! D46 D(9,5,6,10) 0.1196 estimate D2E/DX2 ! ! D47 D(9,5,6,21) -87.8159 estimate D2E/DX2 ! ! D48 D(34,5,6,1) -78.741 estimate D2E/DX2 ! ! D49 D(34,5,6,10) 92.4527 estimate D2E/DX2 ! ! D50 D(34,5,6,21) 4.5172 estimate D2E/DX2 ! ! D51 D(4,5,34,32) -58.6149 estimate D2E/DX2 ! ! D52 D(6,5,34,32) 60.4238 estimate D2E/DX2 ! ! D53 D(9,5,34,32) -179.822 estimate D2E/DX2 ! ! D54 D(5,6,21,20) -138.0664 estimate D2E/DX2 ! ! D55 D(10,6,21,20) 102.5238 estimate D2E/DX2 ! ! D56 D(1,11,14,15) 78.9923 estimate D2E/DX2 ! ! D57 D(1,11,14,16) -165.5397 estimate D2E/DX2 ! ! D58 D(1,11,14,17) -43.6625 estimate D2E/DX2 ! ! D59 D(12,11,14,15) -159.557 estimate D2E/DX2 ! ! D60 D(12,11,14,16) -44.0891 estimate D2E/DX2 ! ! D61 D(12,11,14,17) 77.7881 estimate D2E/DX2 ! ! D62 D(13,11,14,15) -42.777 estimate D2E/DX2 ! ! D63 D(13,11,14,16) 72.691 estimate D2E/DX2 ! ! D64 D(13,11,14,17) -165.4319 estimate D2E/DX2 ! ! D65 D(11,14,17,18) -17.4896 estimate D2E/DX2 ! ! D66 D(11,14,17,19) -134.363 estimate D2E/DX2 ! ! D67 D(11,14,17,20) 105.0788 estimate D2E/DX2 ! ! D68 D(15,14,17,18) -139.6417 estimate D2E/DX2 ! ! D69 D(15,14,17,19) 103.4849 estimate D2E/DX2 ! ! D70 D(15,14,17,20) -17.0733 estimate D2E/DX2 ! ! D71 D(16,14,17,18) 103.6032 estimate D2E/DX2 ! ! D72 D(16,14,17,19) -13.2702 estimate D2E/DX2 ! ! D73 D(16,14,17,20) -133.8284 estimate D2E/DX2 ! ! D74 D(14,17,20,21) -50.3663 estimate D2E/DX2 ! ! D75 D(14,17,20,22) 65.9807 estimate D2E/DX2 ! ! D76 D(14,17,20,32) -173.0719 estimate D2E/DX2 ! ! D77 D(18,17,20,21) 72.5615 estimate D2E/DX2 ! ! D78 D(18,17,20,22) -171.0915 estimate D2E/DX2 ! ! D79 D(18,17,20,32) -50.1441 estimate D2E/DX2 ! ! D80 D(19,17,20,21) -171.1117 estimate D2E/DX2 ! ! D81 D(19,17,20,22) -54.7647 estimate D2E/DX2 ! ! D82 D(19,17,20,32) 66.1826 estimate D2E/DX2 ! ! D83 D(17,20,21,1) -8.5754 estimate D2E/DX2 ! ! D84 D(17,20,21,6) 0.6118 estimate D2E/DX2 ! ! D85 D(22,20,21,1) -125.6558 estimate D2E/DX2 ! ! D86 D(22,20,21,6) -116.4687 estimate D2E/DX2 ! ! D87 D(32,20,21,1) 117.2778 estimate D2E/DX2 ! ! D88 D(32,20,21,6) 126.4649 estimate D2E/DX2 ! ! D89 D(17,20,32,29) 84.0443 estimate D2E/DX2 ! ! D90 D(17,20,32,33) -37.8412 estimate D2E/DX2 ! ! D91 D(17,20,32,34) -154.0032 estimate D2E/DX2 ! ! D92 D(21,20,32,29) -38.8949 estimate D2E/DX2 ! ! D93 D(21,20,32,33) -160.7803 estimate D2E/DX2 ! ! D94 D(21,20,32,34) 83.0577 estimate D2E/DX2 ! ! D95 D(22,20,32,29) -155.1073 estimate D2E/DX2 ! ! D96 D(22,20,32,33) 83.0072 estimate D2E/DX2 ! ! D97 D(22,20,32,34) -33.1548 estimate D2E/DX2 ! ! D98 D(4,23,26,27) -179.0791 estimate D2E/DX2 ! ! D99 D(4,23,26,28) -63.2775 estimate D2E/DX2 ! ! D100 D(4,23,26,29) 58.9856 estimate D2E/DX2 ! ! D101 D(24,23,26,27) -57.9653 estimate D2E/DX2 ! ! D102 D(24,23,26,28) 57.8363 estimate D2E/DX2 ! ! D103 D(24,23,26,29) -179.9006 estimate D2E/DX2 ! ! D104 D(25,23,26,27) 59.4146 estimate D2E/DX2 ! ! D105 D(25,23,26,28) 175.2162 estimate D2E/DX2 ! ! D106 D(25,23,26,29) -62.5207 estimate D2E/DX2 ! ! D107 D(23,26,29,30) -12.1076 estimate D2E/DX2 ! ! D108 D(23,26,29,31) 104.3505 estimate D2E/DX2 ! ! D109 D(23,26,29,32) -135.0225 estimate D2E/DX2 ! ! D110 D(27,26,29,30) -133.3649 estimate D2E/DX2 ! ! D111 D(27,26,29,31) -16.9068 estimate D2E/DX2 ! ! D112 D(27,26,29,32) 103.7201 estimate D2E/DX2 ! ! D113 D(28,26,29,30) 109.3506 estimate D2E/DX2 ! ! D114 D(28,26,29,31) -134.1913 estimate D2E/DX2 ! ! D115 D(28,26,29,32) -13.5643 estimate D2E/DX2 ! ! D116 D(26,29,32,20) 74.0241 estimate D2E/DX2 ! ! D117 D(26,29,32,33) -163.7383 estimate D2E/DX2 ! ! D118 D(26,29,32,34) -47.8198 estimate D2E/DX2 ! ! D119 D(30,29,32,20) -50.0572 estimate D2E/DX2 ! ! D120 D(30,29,32,33) 72.1805 estimate D2E/DX2 ! ! D121 D(30,29,32,34) -171.901 estimate D2E/DX2 ! ! D122 D(31,29,32,20) -165.0736 estimate D2E/DX2 ! ! D123 D(31,29,32,33) -42.836 estimate D2E/DX2 ! ! D124 D(31,29,32,34) 73.0825 estimate D2E/DX2 ! ! D125 D(20,32,34,5) -59.9514 estimate D2E/DX2 ! ! D126 D(29,32,34,5) 66.1978 estimate D2E/DX2 ! ! D127 D(33,32,34,5) -177.2111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 Wed May 5 09:52:53 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:52:53 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:52:53 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:52:53 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:52:54 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 09:52:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_FC_oniom_cas_631gd_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 Wed May 5 09:52:55 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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=931034. IVT= 95345 IEndB= 95345 NGot= 117964800 MDV= 117856576 LenX= 117856576 LenY= 117850359 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.111156307716556E-01 DIIS: error= 6.42D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.111156307716556E-01 IErMin= 1 ErrMin= 6.42D-10 ErrMax= 6.42D-10 EMaxC= 1.00D-01 BMatC= 6.41D-17 BMatP= 6.41D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.17D-10 MaxDP=5.37D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=3.17D-10 MaxDP=5.37D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.111156307717E-01 A.U. after 2 cycles Convg = 0.3172D-09 -V/T = 0.9998 KE=-5.244223445421D+01 PE=-9.497228470364D+02 EE= 4.753070280680D+02 Leave Link 502 at Wed May 5 09:52:55 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 0.10845 -0.04158 0.10772 0.16116 12 1PZ -0.04628 0.06611 -0.15242 -0.01696 -0.16528 13 4 C 1S 0.06653 -0.17165 0.11897 0.09208 0.01322 14 1PX 0.24012 0.04693 0.05630 -0.04372 0.21612 15 1PY -0.01776 -0.12381 -0.06410 -0.08180 -0.10399 16 1PZ 0.12939 0.07639 -0.11196 0.11574 0.01454 17 5 C 1S 0.02443 0.11987 -0.09472 -0.01040 -0.02137 18 1PX -0.15695 -0.17099 0.11292 -0.02047 -0.07800 19 1PY -0.06604 -0.02448 -0.12530 -0.05559 -0.02418 20 1PZ -0.14681 -0.06215 0.07725 0.08065 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0.18354 0.16112 0.19520 8 1PZ 0.02955 -0.00720 0.09289 -0.00141 0.08857 9 3 C 1S -0.04505 0.03127 -0.13921 -0.22286 0.01101 10 1PX 0.03326 -0.03391 -0.01152 -0.05545 -0.02145 11 1PY 0.06742 -0.05716 0.34437 -0.21021 0.35716 12 1PZ -0.03356 0.01908 -0.12484 0.02065 -0.12013 13 4 C 1S -0.02767 0.00508 -0.25244 -0.00434 -0.00588 14 1PX -0.02135 0.01068 -0.02869 0.31034 -0.28927 15 1PY -0.02292 -0.00598 -0.08875 -0.15125 0.13963 16 1PZ 0.00218 0.01287 -0.01560 0.26506 -0.24634 17 5 C 1S -0.05747 -0.01135 -0.15341 0.21940 -0.01858 18 1PX 0.06042 0.01975 0.29173 0.13253 -0.26719 19 1PY 0.04583 0.01655 0.21705 0.18517 -0.19932 20 1PZ -0.00401 -0.00103 0.12984 0.03820 -0.13146 21 6 C 1S 0.02194 -0.00579 0.14638 0.22482 0.02988 22 1PX 0.02235 0.01589 0.01773 -0.08051 -0.01633 23 1PY 0.08148 0.02116 0.35995 -0.17924 -0.33062 24 1PZ -0.02950 -0.02136 -0.15819 0.04831 0.16217 25 7 H 1S -0.03046 -0.01196 -0.11620 0.18090 -0.00620 26 8 H 1S 0.00790 0.00671 0.10988 0.18281 0.01538 27 9 H 1S 0.02500 0.00420 0.11493 -0.18543 -0.00446 28 10 H 1S -0.00887 0.00200 -0.10544 -0.19095 -0.00551 29 11 C 1S 0.02398 -0.00858 -0.09362 -0.00591 -0.00687 30 1PX -0.04706 -0.03604 -0.13136 -0.12428 -0.11659 31 1PY 0.06747 0.01587 -0.13761 0.05410 0.05127 32 1PZ 0.03382 -0.03146 0.07638 -0.10241 -0.09727 33 12 H 1S 0.02809 0.03227 0.00859 0.09780 0.09799 34 13 H 1S 0.00773 -0.01818 0.00723 -0.06801 -0.06605 35 14 C 1S -0.04720 -0.08579 -0.01911 -0.02209 -0.01564 36 1PX -0.09759 0.11198 0.05184 0.03570 0.02959 37 1PY -0.10354 -0.01933 0.08152 0.00183 0.00079 38 1PZ 0.09583 0.05390 -0.02372 0.06280 0.06098 39 15 H 1S 0.05169 0.12843 0.00446 0.05431 0.04317 40 16 H 1S -0.09305 0.05479 0.07130 0.00219 -0.00305 41 17 C 1S 0.03575 -0.23726 -0.02771 -0.02947 -0.02817 42 1PX 0.14530 -0.19756 -0.01993 -0.00654 -0.00222 43 1PY 0.09619 -0.00682 -0.02140 0.02310 0.02860 44 1PZ -0.28288 -0.14241 0.05992 -0.00292 -0.00660 45 18 H 1S -0.11635 0.31052 0.02605 0.02434 0.02306 46 19 H 1S 0.21222 0.16985 -0.03036 0.01922 0.02240 47 20 C 1S -0.17799 -0.20174 0.03409 0.01083 -0.01462 48 1PX -0.21946 0.20849 0.03920 0.00484 -0.00052 49 1PY 0.09469 -0.17300 -0.02489 0.00613 -0.00496 50 1PZ 0.32166 0.22246 -0.02976 -0.01339 -0.00257 51 21 H 1S 0.38111 0.27263 -0.04740 -0.02492 0.00843 52 22 H 1S -0.07838 0.27178 0.01103 -0.00391 0.00737 53 23 C 1S 0.01461 0.02356 0.08622 -0.00370 0.00536 54 1PX 0.02011 0.03564 -0.03533 -0.12894 0.10800 55 1PY -0.00244 0.00659 -0.18567 0.05874 -0.05471 56 1PZ -0.04725 -0.01171 -0.05379 -0.11072 0.09143 57 24 H 1S -0.03272 -0.02254 -0.00168 -0.07400 0.06490 58 25 H 1S -0.01008 -0.02934 -0.01007 0.10416 -0.09239 59 26 C 1S 0.01147 0.14859 0.01577 -0.02253 0.01495 60 1PX 0.00353 -0.07992 0.03398 0.03357 -0.02119 61 1PY -0.11169 0.02642 0.08146 -0.02530 0.02021 62 1PZ 0.01900 0.04135 0.01083 0.06756 -0.05571 63 27 H 1S 0.06199 -0.09651 -0.06399 0.01156 -0.00788 64 28 H 1S -0.01680 -0.13708 0.01308 0.05702 -0.03768 65 29 C 1S -0.20816 0.13899 0.03060 -0.03850 0.03146 66 1PX -0.02355 0.06790 -0.01990 -0.02722 0.01496 67 1PY 0.16715 -0.18826 -0.03794 -0.01037 0.01337 68 1PZ 0.04705 0.19392 -0.02918 0.00704 -0.00613 69 30 H 1S 0.25413 -0.23102 -0.03682 0.02870 -0.01888 70 31 H 1S 0.04412 -0.13926 0.01724 0.02799 -0.02215 71 32 C 1S -0.13695 -0.05745 0.00259 -0.00643 0.00699 72 1PX 0.24757 -0.19079 -0.04053 0.00349 -0.00982 73 1PY -0.10841 0.14869 0.02230 0.00240 -0.00819 74 1PZ -0.21069 -0.19250 0.03027 0.00351 -0.00168 75 33 H 1S 0.19685 0.19565 -0.01622 0.00096 -0.00480 76 34 H 1S 0.24014 -0.12969 -0.02911 0.00265 -0.00220 76 V Eigenvalues -- 0.22809 1 1 C 1S 0.15043 2 1PX 0.19771 3 1PY 0.27822 4 1PZ -0.07248 5 2 C 1S -0.12818 6 1PX 0.15056 7 1PY -0.24604 8 1PZ 0.20289 9 3 C 1S 0.12795 10 1PX -0.29748 11 1PY -0.02603 12 1PZ -0.18529 13 4 C 1S -0.15076 14 1PX 0.12466 15 1PY 0.32044 16 1PZ 0.03973 17 5 C 1S 0.12810 18 1PX 0.15411 19 1PY -0.24838 20 1PZ 0.19851 21 6 C 1S -0.12794 22 1PX -0.30097 23 1PY -0.02543 24 1PZ -0.18617 25 7 H 1S -0.15274 26 8 H 1S 0.15194 27 9 H 1S 0.15379 28 10 H 1S -0.15501 29 11 C 1S 0.11366 30 1PX 0.06403 31 1PY 0.04056 32 1PZ -0.04929 33 12 H 1S -0.04315 34 13 H 1S -0.04949 35 14 C 1S 0.00844 36 1PX -0.02896 37 1PY -0.00859 38 1PZ 0.02138 39 15 H 1S -0.00576 40 16 H 1S -0.02204 41 17 C 1S 0.00402 42 1PX 0.01120 43 1PY 0.00494 44 1PZ -0.00314 45 18 H 1S -0.00778 46 19 H 1S 0.00243 47 20 C 1S -0.00198 48 1PX -0.00653 49 1PY 0.00225 50 1PZ -0.00183 51 21 H 1S 0.00092 52 22 H 1S -0.00310 53 23 C 1S -0.11232 54 1PX -0.00141 55 1PY 0.07716 56 1PZ 0.04347 57 24 H 1S 0.04873 58 25 H 1S 0.04364 59 26 C 1S -0.00829 60 1PX 0.00946 61 1PY -0.03059 62 1PZ -0.01992 63 27 H 1S 0.02299 64 28 H 1S 0.00305 65 29 C 1S -0.00273 66 1PX -0.00349 67 1PY 0.01381 68 1PZ 0.00118 69 30 H 1S 0.00892 70 31 H 1S -0.00247 71 32 C 1S 0.00017 72 1PX 0.00282 73 1PY -0.00594 74 1PZ -0.00147 75 33 H 1S -0.00031 76 34 H 1S 0.00413 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.19956 2 1PX -0.00630 0.93842 3 1PY -0.03326 -0.00579 0.97311 4 1PZ -0.01159 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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 13 14 15 16 17 18 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 0.000000 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 0.912452 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151411 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.920801 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.923559 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.154079 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912069 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 0.000000 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 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 19 20 21 22 23 24 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 0.000000 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 0.927635 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.162280 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.906943 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.928954 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 4.119834 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912361 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 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 25 26 27 28 29 30 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 0.000000 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 11 C 0.052548 14 C 0.004229 17 C 0.006217 20 C 0.001823 23 C 0.054500 26 C 0.007480 29 C 0.002282 32 C -0.000331 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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=-9.497228470348D+02 KE=-5.244223445421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.489425 -1.425640 2 O -1.358133 -1.309721 3 O -1.349424 -1.308543 4 O -1.188677 -1.147133 5 O -1.167416 -1.124908 6 O -1.159858 -1.111196 7 O -0.994449 -0.965259 8 O -0.974377 -0.948337 9 O -0.863302 -0.841705 10 O -0.840584 -0.838780 11 O -0.818421 -0.813158 12 O -0.761656 -0.760725 13 O -0.741281 -0.770219 14 O -0.624518 -0.630659 15 O -0.604783 -0.625407 16 O -0.599657 -0.586652 17 O -0.596655 -0.619403 18 O -0.565851 -0.596935 19 O -0.554896 -0.580465 20 O -0.538735 -0.544804 21 O -0.523945 -0.555260 22 O -0.522648 -0.544575 23 O -0.517974 -0.533865 24 O -0.501966 -0.496785 25 O -0.483353 -0.514947 26 O -0.476257 -0.510195 27 O -0.465493 -0.498248 28 O -0.453527 -0.491053 29 O -0.438460 -0.443129 30 O -0.434417 -0.478588 31 O -0.429511 -0.468824 32 O -0.425626 -0.466398 33 O -0.417839 -0.470028 34 O -0.407771 -0.474422 35 O -0.405857 -0.469089 36 O -0.400599 -0.461464 37 O -0.348836 -0.404812 38 O -0.329334 -0.389785 39 V 0.014096 -0.292956 40 V 0.022440 -0.286981 41 V 0.097088 -0.252762 42 V 0.133061 -0.280384 43 V 0.137557 -0.273029 44 V 0.141785 -0.281292 45 V 0.142156 -0.282789 46 V 0.144873 -0.267947 47 V 0.149210 -0.261511 48 V 0.153226 -0.308339 49 V 0.155972 -0.228352 50 V 0.157849 -0.241659 51 V 0.161350 -0.261788 52 V 0.162034 -0.270090 53 V 0.162682 -0.270737 54 V 0.164173 -0.245612 55 V 0.168335 -0.273475 56 V 0.169357 -0.275550 57 V 0.174347 -0.282532 58 V 0.174471 -0.292611 59 V 0.176147 -0.253535 60 V 0.177257 -0.287260 61 V 0.180208 -0.252593 62 V 0.182112 -0.272564 63 V 0.183222 -0.233467 64 V 0.187427 -0.253117 65 V 0.188707 -0.266058 66 V 0.191056 -0.238099 67 V 0.193833 -0.212439 68 V 0.195469 -0.213593 69 V 0.196391 -0.211026 70 V 0.198044 -0.235309 71 V 0.200460 -0.257344 72 V 0.201793 -0.266109 73 V 0.207133 -0.184631 74 V 0.212441 -0.199867 75 V 0.213922 -0.157788 76 V 0.228094 -0.182118 Total kinetic energy from orbitals=-5.244223445421D+01 Leave Link 601 at Wed May 5 09:52:56 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 09:52:56 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 09:52:56 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 09:52:57 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.83174173D-01 1.05788686D-01 2.45995578D-01 Cartesian Forces: Max 0.016001376 RMS 0.005697897 Leave Link 716 at Wed May 5 09:52:57 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:52:59 2010, MaxMem= 117964800 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed May 5 09:53:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:53:01 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 09:53:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_FC_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 09:53:01 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:53:03 2010, MaxMem= 117964800 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defining IBUGAM 2ND ORD PT ENERGY CV -0.000403 CU -0.000275 UV -0.008465 TOTAL -230.581983 ITN= 1 MaxIt= 64 E= -230.5728409988 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5820998053 DE=-9.26D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5845831515 DE=-2.48D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5851755066 DE=-5.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5853127176 DE=-1.37D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5853379326 DE=-2.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5853448261 DE=-6.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5853471826 DE=-2.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5853480801 DE=-8.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5853484345 DE=-3.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5853485788 DE=-1.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5853486385 DE=-5.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5853486634 DE=-2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5853486739 DE=-1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5853486783 DE=-4.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7547256096 ( 1) 0.9318284 ( 17)-0.1456446 ( 3)-0.1418035 ( 31)-0.1272644 ( 36) 0.1035123 ( 64)-0.1024146 ( 7) 0.0748830 ( 6) 0.0722296 ( 13) 0.0690896 ( 20)-0.0682148 ( 22)-0.0681945 ( 11)-0.0584690 ( 14)-0.0579408 ( 52)-0.0525399 ( 47)-0.0524916 ( 60)-0.0414587 ( 101)-0.0406841 ( 29)-0.0399393 ( 67) 0.0373872 ( 69)-0.0364304 ( 40)-0.0346257 ( 42)-0.0329254 ( 78) 0.0282361 ( 105) 0.0263644 ( 142)-0.0247278 ( 59) 0.0157858 ( 58) 0.0154047 ( 53) 0.0148366 ( 57) 0.0140208 ( 125)-0.0131011 ( 135) 0.0129794 ( 123)-0.0129581 ( 171) 0.0124941 ( 51)-0.0124762 ( 50)-0.0118070 ( 84) 0.0108223 ( 163) 0.0106969 ( 91) 0.0103856 ( 145) 0.0102812 ( 98) 0.0098825 ( 116)-0.0097844 ( 133) 0.0088517 ( 110) 0.0087451 ( 131) 0.0080688 ( 151)-0.0078794 ( 149)-0.0077633 ( 146) 0.0077464 ( 160)-0.0077187 ( 166) 0.0076701 ( 168) 0.0076295 ( ( 2) EIGENVALUE -230.5853486802 ( 5) 0.5544541 ( 4) 0.5530293 ( 2) 0.2844489 ( 9)-0.2806524 ( 21) 0.2112261 ( 24) 0.2098914 ( 19)-0.1497343 ( 25)-0.1471682 ( 45) 0.1410521 ( 49) 0.1404891 ( 30) 0.0875726 ( 61) 0.0762590 ( 99)-0.0726271 ( 34)-0.0667027 ( 76) 0.0659989 ( 12) 0.0658096 ( 112)-0.0633739 ( 79)-0.0382766 ( 81)-0.0376665 ( 150) 0.0361077 ( 95)-0.0346063 ( 90)-0.0330324 ( 96)-0.0329688 ( 154) 0.0300591 ( 74) 0.0291208 ( 75) 0.0275986 ( 108)-0.0262111 ( 118) 0.0260774 ( 148)-0.0253413 ( 54) 0.0241299 ( 94)-0.0238160 ( 87)-0.0236267 ( 127) 0.0233116 ( 106)-0.0231608 ( 124) 0.0217197 ( 156)-0.0208521 ( 88)-0.0208404 ( 92)-0.0205820 ( 109)-0.0140186 ( 143)-0.0130603 ( 85)-0.0123815 ( 114)-0.0121393 ( 139)-0.0118681 ( 137)-0.0118232 ( 33)-0.0117066 ( 37)-0.0116018 ( 32)-0.0105870 ( 38) 0.0104188 ( 15) 0.0096093 ( 164)-0.0093245 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185245D+01 2 0.373167D-06 0.144477D+01 3 -0.578943D-06 -0.991536D-06 0.143267D+01 4 0.148972D-05 -0.468966D-06 0.319618D-06 0.578332D+00 5 -0.580047D-06 0.108119D-06 0.436054D-06 0.210123D-05 0.569159D+00 6 -0.412203D-07 0.174214D-06 0.521003D-06 0.566907D-07 0.547460D-06 6 6 0.122623D+00 MCSCF converged. Leave Link 510 at Wed May 5 09:53:44 2010, MaxMem= 117964800 cpu: 40.7 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110031 0.438879 -0.056840 -0.013712 -0.056583 0.438390 2 C 0.438879 5.113979 0.437858 -0.056562 -0.007905 -0.059365 3 C -0.056840 0.437858 5.117064 0.436767 -0.059192 -0.007659 4 C -0.013712 -0.056562 0.436767 5.111936 0.436751 -0.056809 5 C -0.056583 -0.007905 -0.059192 0.436751 5.117315 0.437677 6 C 0.438390 -0.059365 -0.007659 -0.056809 0.437677 5.114573 7 H -0.032394 0.389490 -0.033260 0.002964 0.000025 0.002897 8 H 0.002938 -0.033344 0.389714 -0.032426 0.002917 0.000025 9 H 0.002941 0.000027 0.002923 -0.032635 0.389687 -0.033158 10 H -0.032620 0.002929 0.000020 0.002949 -0.033152 0.389626 11 H 0.387766 -0.032375 0.002501 0.000270 0.002490 -0.032372 12 H 0.000278 0.002473 -0.032543 0.387663 -0.032987 0.002502 7 8 9 10 11 12 1 C -0.032394 0.002938 0.002941 -0.032620 0.387766 0.000278 2 C 0.389490 -0.033344 0.000027 0.002929 -0.032375 0.002473 3 C -0.033260 0.389714 0.002923 0.000020 0.002501 -0.032543 4 C 0.002964 -0.032426 -0.032635 0.002949 0.000270 0.387663 5 C 0.000025 0.002917 0.389687 -0.033152 0.002490 -0.032987 6 C 0.002897 0.000025 -0.033158 0.389626 -0.032372 0.002502 7 H 0.480082 -0.002046 0.000009 -0.000096 -0.001686 -0.000115 8 H -0.002046 0.480397 -0.000096 0.000009 -0.000115 -0.001694 9 H 0.000009 -0.000096 0.480410 -0.002046 -0.000115 -0.001721 10 H -0.000096 0.000009 -0.002046 0.480390 -0.001705 -0.000116 11 H -0.001686 -0.000115 -0.000115 -0.001705 0.481040 0.000018 12 H -0.000115 -0.001694 -0.001721 -0.000116 0.000018 0.482926 Mulliken atomic charges: 1 1 C -0.189072 2 C -0.196084 3 C -0.197354 4 C -0.187157 5 C -0.197043 6 C -0.196327 7 H 0.194129 8 H 0.193720 9 H 0.193774 10 H 0.193813 11 H 0.194284 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 0.193317 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 0.005212 2 C -0.001954 3 C -0.003633 4 C 0.006159 5 C -0.003269 6 C -0.002515 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1186.1842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3424 Y= 0.2012 Z= 0.5156 Tot= 0.6509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7073 YY= -34.3822 ZZ= -36.6301 XY= 1.5635 XZ= 3.0942 YZ= -2.6780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5326 YY= 0.8576 ZZ= -1.3902 XY= 1.5635 XZ= 3.0942 YZ= -2.6780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.5304 YYY= 212.0215 ZZZ= 36.7851 XYY= -30.6421 XXY= 70.8938 XXZ= 16.5634 XZZ= -29.0972 YZZ= 75.8403 YYZ= 22.4509 XYZ= -6.3867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.9973 YYYY= -1132.2369 ZZZZ= -167.1974 XXXY= 142.6809 XXXZ= -9.4246 YYYX= 155.9759 YYYZ= -84.6350 ZZZX= -21.6773 ZZZY= -44.8727 XXYY= -243.6766 XXZZ= -82.1165 YYZZ= -226.7188 XXYZ= -22.1545 YYXZ= 9.3751 ZZXY= 49.4593 N-N= 2.033554788999D+02 E-N=-9.441698396675D+02 KE= 2.309581524869D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.992920 2 O 0.000000 15.992240 3 O 0.000000 16.007023 4 O 0.000000 16.016639 5 O 0.000000 16.007492 6 O 0.000000 15.985638 7 O 0.000000 1.441260 8 O 0.000000 1.553859 9 O 0.000000 1.559939 10 O 0.000000 1.421145 11 O 0.000000 1.429162 12 O 0.000000 0.923773 13 O 0.000000 1.259110 14 O 0.000000 1.431747 15 O 0.000000 1.183384 16 O 0.000000 1.182171 17 O 0.000000 1.371383 18 O 0.000000 1.373836 19 O 0.000000 0.904381 20 O 0.000000 1.091364 21 O 0.000000 1.102194 22 V 0.000000 1.412012 23 V 0.000000 1.416872 24 V 0.000000 1.944995 25 V 0.000000 0.821263 26 V 0.000000 0.819346 27 V 0.000000 1.011304 28 V 0.000000 0.920448 29 V 0.000000 1.009062 30 V 0.000000 0.807960 31 V 0.000000 1.337190 32 V 0.000000 1.341261 33 V 0.000000 1.294163 34 V 0.000000 1.290151 35 V 0.000000 1.531510 36 V 0.000000 1.465711 37 V 0.000000 2.104204 38 V 0.000000 1.678021 39 V 0.000000 2.542099 40 V 0.000000 1.870314 41 V 0.000000 2.027251 42 V 0.000000 2.513959 43 V 0.000000 1.529117 44 V 0.000000 2.000079 45 V 0.000000 2.519616 46 V 0.000000 2.145019 47 V 0.000000 2.008592 48 V 0.000000 2.037195 49 V 0.000000 2.041529 50 V 0.000000 2.868638 51 V 0.000000 2.698349 52 V 0.000000 2.116707 53 V 0.000000 2.727804 54 V 0.000000 2.504255 55 V 0.000000 2.763698 56 V 0.000000 2.325068 57 V 0.000000 2.775438 58 V 0.000000 2.340363 59 V 0.000000 2.538903 60 V 0.000000 2.721032 61 V 0.000000 3.263535 62 V 0.000000 2.327838 63 V 0.000000 2.115200 64 V 0.000000 2.678954 65 V 0.000000 3.166650 66 V 0.000000 2.943981 67 V 0.000000 10.288871 68 V 0.000000 3.955342 69 V 0.000000 3.544130 70 V 0.000000 5.144618 71 V 0.000000 3.536824 72 V 0.000000 2.803260 73 V 0.000000 3.619122 74 V 0.000000 4.567380 75 V 0.000000 10.147597 76 V 0.000000 3.621247 77 V 0.000000 4.429329 78 V 0.000000 3.427264 79 V 0.000000 2.442296 80 V 0.000000 10.182743 81 V 0.000000 3.599059 82 V 0.000000 3.487958 83 V 0.000000 4.097857 84 V 0.000000 2.695210 85 V 0.000000 4.967413 86 V 0.000000 4.227363 87 V 0.000000 3.404404 88 V 0.000000 2.529934 89 V 0.000000 4.589507 90 V 0.000000 4.416601 91 V 0.000000 3.585210 92 V 0.000000 10.218984 93 V 0.000000 10.207512 94 V 0.000000 2.836444 95 V 0.000000 2.795475 96 V 0.000000 10.130106 97 V 0.000000 3.612973 98 V 0.000000 3.419798 99 V 0.000000 4.083625 100 V 0.000000 2.548466 101 V 0.000000 3.243420 102 V 0.000000 2.557825 Total kinetic energy from orbitals= 2.304613248152D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed May 5 09:53:44 2010, MaxMem= 117964800 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 09:53:45 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434248 TIMES. Leave Link 702 at Wed May 5 09:53:49 2010, MaxMem= 117964800 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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= 877954 KCalc= 0 KAssym= 606905 1 0 177904 412074 46266 765 2 0 72712 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99300 175684 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Wed May 5 09:54:00 2010, MaxMem= 117964800 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.34703383D-01 7.91723880D-02 2.02872035D-01 Cartesian Forces: Max 0.031773528 RMS 0.008159942 Leave Link 716 at Wed May 5 09:54:00 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:54:00 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/s0s1_FC_oniom_cas_631gd_am1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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=891638. IVT= 80165 IEndB= 80165 NGot= 117964800 MDV= 117882425 LenX= 117882425 LenY= 117881084 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.520343904765213E-01 DIIS: error= 5.32D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.520343904765213E-01 IErMin= 1 ErrMin= 5.32D-10 ErrMax= 5.32D-10 EMaxC= 1.00D-01 BMatC= 2.63D-17 BMatP= 2.63D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.45D-10 MaxDP=2.89D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=4.45D-10 MaxDP=2.89D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.520343904765E-01 A.U. after 2 cycles Convg = 0.4451D-09 -V/T = 1.0028 KE=-1.882935273915D+01 PE=-1.999152877875D+02 EE= 9.896666065983D+01 Leave Link 502 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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 -0.14753 19 1PY -0.02941 0.11112 0.32203 -0.12900 0.06781 20 1PZ 0.29768 -0.21104 0.14849 -0.38621 0.22709 21 6 C 1S -0.01590 -0.01084 0.00291 0.01750 -0.02377 22 1PX -0.11401 0.21408 -0.24325 0.25336 0.13157 23 1PY 0.26151 -0.12924 -0.20790 -0.20440 -0.11226 24 1PZ 0.27866 0.22106 0.16511 -0.37539 -0.22894 25 7 H 1S -0.05944 0.28081 0.13704 -0.00001 -0.01042 26 8 H 1S -0.06700 -0.27108 0.15447 0.00120 0.01315 27 9 H 1S -0.06984 0.28124 0.13549 0.00040 0.01195 28 10 H 1S -0.06714 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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 14 C 0.000000 17 C 0.000000 20 C 0.000000 26 C 0.000000 29 C 0.000000 32 C 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= -0.3669 Y= 0.2205 Z= 0.5540 Tot= 0.7001 N-N= 1.198300142573D+02 E-N=-1.999152877889D+02 KE=-1.882935273915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.439751 -1.300355 2 O -1.158556 -1.041810 3 O -1.154065 -1.038822 4 O -0.854077 -0.764012 5 O -0.848870 -0.760158 6 O -0.658939 -0.607435 7 O -0.603717 -0.589245 8 O -0.565207 -0.441159 9 O -0.523588 -0.476202 10 O -0.523406 -0.476601 11 O -0.497585 -0.444217 12 O -0.438454 -0.397684 13 O -0.434571 -0.393739 14 O -0.355984 -0.344332 15 O -0.348890 -0.338904 16 V 0.014112 -0.228555 17 V 0.019008 -0.224404 18 V 0.098876 -0.192935 19 V 0.150262 -0.199661 20 V 0.151476 -0.236950 21 V 0.158639 -0.210348 22 V 0.161393 -0.241452 23 V 0.169941 -0.198113 24 V 0.170102 -0.198765 25 V 0.189455 -0.173533 26 V 0.189646 -0.171367 27 V 0.205351 -0.142698 28 V 0.206401 -0.140555 29 V 0.208216 -0.088550 30 V 0.224376 -0.125929 Total kinetic energy from orbitals=-1.882935273915D+01 Leave Link 601 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 5 09:54:01 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 8 ICntrl= 2127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 5 09:54:02 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.44358941D-01 8.67661597D-02 2.17960616D-01 Cartesian Forces: Max 0.031398932 RMS 0.008338101 Leave Link 716 at Wed May 5 09:54:02 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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: 0.052034390477 ONIOM: gridpoint 2 method: high system: model energy: -230.585348680238 ONIOM: gridpoint 3 method: low system: real energy: -0.011115630772 ONIOM: extrapolated energy = -230.648498701486 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.73518614D-01 9.81949139D-02 2.30906997D-01 ONIOM: Dipole moment (Debye): X= -0.4410 Y= 0.2496 Z= 0.5869 Tot= 0.7754 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed May 5 09:54:02 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l716.exe) Dipole =-1.73518614D-01 9.81949139D-02 2.30906997D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019776094 -0.029217003 0.006297745 2 6 0.014745994 -0.030065439 0.017041862 3 6 0.034796561 0.004997090 0.014190905 4 6 0.014409193 0.033378769 0.002628243 5 6 -0.010725910 0.027300118 -0.024025290 6 6 -0.029335287 -0.008668484 -0.022232334 7 1 -0.000277271 0.000228575 -0.000963789 8 1 -0.000290689 -0.000048178 -0.001131817 9 1 0.000820491 -0.000575233 0.000125285 10 1 0.000951701 -0.000333028 0.000125492 11 6 -0.001293994 0.003761229 0.003677940 12 1 0.000001528 -0.000003449 0.000000072 13 1 -0.000002679 -0.000001387 -0.000001912 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 -0.000023584 -0.000005532 18 1 0.000001127 -0.000005879 -0.000003967 19 1 0.000004312 -0.000000397 -0.000002162 20 6 0.000006856 0.000005166 0.000006999 21 1 -0.000008532 -0.000006675 -0.000030709 22 1 -0.000004400 -0.000001028 -0.000005142 23 6 -0.004021616 -0.000747848 0.004263731 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 0.000000675 -0.000000824 -0.000003664 34 1 0.000007054 0.000007478 -0.000008438 ------------------------------------------------------------------- Cartesian Forces: Max 0.034796561 RMS 0.009073931 Leave Link 716 at Wed May 5 09:54:02 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035470313 RMS 0.005576597 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 -- first step. ITU= 0 Eigenvalues --- 0.00479 0.00593 0.00739 0.00811 0.00935 Eigenvalues --- 0.01407 0.01963 0.02014 0.02103 0.02128 Eigenvalues --- 0.02156 0.02295 0.02442 0.02674 0.02827 Eigenvalues --- 0.03226 0.03268 0.03566 0.03774 0.03911 Eigenvalues --- 0.04066 0.04260 0.04487 0.04629 0.04761 Eigenvalues --- 0.04832 0.04940 0.05062 0.05222 0.05637 Eigenvalues --- 0.05732 0.05977 0.06480 0.06776 0.07002 Eigenvalues --- 0.08001 0.08032 0.08314 0.08393 0.08570 Eigenvalues --- 0.08726 0.08768 0.08863 0.09133 0.09921 Eigenvalues --- 0.10696 0.11390 0.12081 0.12284 0.12441 Eigenvalues --- 0.13429 0.14208 0.14967 0.15743 0.15878 Eigenvalues --- 0.15922 0.17017 0.17464 0.19588 0.19985 Eigenvalues --- 0.21703 0.24366 0.25930 0.27078 0.28533 Eigenvalues --- 0.28689 0.29172 0.29749 0.30082 0.30151 Eigenvalues --- 0.31193 0.31211 0.31249 0.31306 0.31308 Eigenvalues --- 0.31316 0.31325 0.31327 0.31372 0.31374 Eigenvalues --- 0.31375 0.31382 0.31432 0.31442 0.34112 Eigenvalues --- 0.34306 0.36460 0.36480 0.36501 0.36501 Eigenvalues --- 0.38009 0.39029 0.42216 0.43755 0.44945 Eigenvalues --- 0.45947 Quadratic step=3.553D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.548D-03. Angle between NR and scaled steps= 10.93 degrees. Angle between quadratic step and forces= 44.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03151254 RMS(Int)= 0.00041677 Iteration 2 RMS(Cart)= 0.00053155 RMS(Int)= 0.00012200 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65264 0.03524 0.00000 0.07864 0.07876 2.73140 R2 2.65421 0.03184 0.00000 0.07731 0.07743 2.73164 R3 2.78213 -0.00117 0.00000 0.00190 0.00206 2.78419 R4 5.33076 0.00471 0.00000 0.03705 0.03653 5.36729 R5 2.63330 0.03547 0.00000 0.07964 0.07989 2.71319 R6 2.03337 -0.00083 0.00000 -0.00225 -0.00225 2.03112 R7 2.65390 0.03385 0.00000 0.07829 0.07841 2.73231 R8 2.03368 -0.00085 0.00000 -0.00231 -0.00231 2.03137 R9 2.65449 0.03368 0.00000 0.07837 0.07827 2.73276 R10 2.78500 -0.00224 0.00000 0.00219 0.00235 2.78735 R11 2.63346 0.03520 0.00000 0.07985 0.07986 2.71332 R12 2.03306 -0.00083 0.00000 -0.00225 -0.00225 2.03080 R13 8.68383 -0.00077 0.00000 0.07603 0.07618 8.76000 R14 2.03306 -0.00085 0.00000 -0.00230 -0.00230 2.03075 R15 4.56053 -0.00062 0.00000 0.04842 0.04879 4.60931 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 -0.00093 0.00000 -0.00444 -0.00442 2.89196 R19 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 R20 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 R21 2.87936 -0.00063 0.00000 -0.00718 -0.00731 2.87205 R22 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R23 2.12129 0.00000 0.00000 -0.00001 -0.00001 2.12128 R24 2.87168 0.00031 0.00000 -0.00483 -0.00492 2.86676 R25 2.12092 0.00142 0.00000 0.00529 0.00526 2.12618 R26 2.12312 0.00000 0.00000 0.00001 0.00001 2.12314 R27 2.86754 0.00259 0.00000 -0.00375 -0.00398 2.86356 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 0.00002 0.00000 -0.00364 -0.00369 2.89511 R31 2.11877 -0.00001 0.00000 -0.00002 -0.00002 2.11875 R32 2.12133 0.00001 0.00000 0.00002 0.00002 2.12134 R33 2.87364 0.00040 0.00000 -0.00540 -0.00559 2.86806 R34 2.12004 0.00000 0.00000 0.00000 0.00000 2.12004 R35 2.12345 -0.00001 0.00000 -0.00002 -0.00002 2.12344 R36 2.87024 0.00136 0.00000 -0.00536 -0.00550 2.86474 R37 2.12240 0.00000 0.00000 -0.00001 -0.00001 2.12239 R38 2.12245 0.00127 0.00000 -0.00026 -0.00034 2.12211 A1 2.08049 0.00196 0.00000 -0.00230 -0.00272 2.07777 A2 2.08782 -0.00181 0.00000 0.00148 0.00185 2.08967 A3 1.77529 0.00185 0.00000 0.01707 0.01701 1.79229 A4 2.08711 -0.00036 0.00000 0.00300 0.00298 2.09010 A5 1.68998 -0.00051 0.00000 -0.01523 -0.01520 1.67478 A6 2.09326 -0.00060 0.00000 -0.00127 -0.00150 2.09176 A7 2.09411 0.00013 0.00000 -0.00115 -0.00104 2.09307 A8 2.08763 0.00027 0.00000 0.00166 0.00177 2.08940 A9 2.09229 -0.00255 0.00000 -0.00480 -0.00511 2.08718 A10 2.08770 0.00117 0.00000 0.00226 0.00230 2.09000 A11 2.09390 0.00100 0.00000 -0.00041 -0.00038 2.09352 A12 2.07958 0.00250 0.00000 -0.00168 -0.00217 2.07741 A13 2.08822 -0.00069 0.00000 0.00185 0.00243 2.09065 A14 2.08155 -0.00229 0.00000 -0.00108 -0.00117 2.08038 A15 2.09341 -0.00087 0.00000 -0.00284 -0.00302 2.09039 A16 2.09094 0.00011 0.00000 -0.00101 -0.00097 2.08997 A17 1.34157 -0.00083 0.00000 -0.00506 -0.00511 1.33646 A18 2.08956 0.00041 0.00000 0.00168 0.00171 2.09127 A19 1.70681 -0.00295 0.00000 -0.00959 -0.00948 1.69733 A20 1.53859 0.00136 0.00000 -0.00041 -0.00040 1.53819 A21 2.09161 -0.00138 0.00000 -0.00299 -0.00317 2.08844 A22 2.09091 0.00049 0.00000 -0.00053 -0.00052 2.09039 A23 2.09041 0.00045 0.00000 0.00048 0.00045 2.09086 A24 1.32225 0.00001 0.00000 -0.00452 -0.00451 1.31774 A25 1.66276 0.00202 0.00000 0.00478 0.00472 1.66748 A26 1.93082 -0.00042 0.00000 -0.00089 -0.00091 1.92991 A27 1.94106 0.00021 0.00000 -0.00647 -0.00648 1.93458 A28 1.91429 0.00036 0.00000 0.01710 0.01710 1.93139 A29 1.87236 0.00006 0.00000 -0.00237 -0.00239 1.86996 A30 1.90779 0.00014 0.00000 0.00000 -0.00003 1.90775 A31 1.89663 -0.00037 0.00000 -0.00794 -0.00794 1.88869 A32 1.88931 0.00027 0.00000 0.00079 0.00076 1.89006 A33 1.87710 -0.00047 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Maximum Force 0.035470 0.000450 NO RMS Force 0.005577 0.000300 NO Maximum Displacement 0.164394 0.001800 NO RMS Displacement 0.031461 0.001200 NO Predicted change in Energy=-9.408694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 5 09:54:02 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-1-4-4\Force\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\MVACH ER\05-May-2010\0\\#p force oniom(cas(6,6,nroot=2)/6-31g(d):am1) nosymm guess=read geom=check pop=full\\s0s1_FC_oniom_cas_631gd_am1\\0,1\C,0. 0471982019,-3.2560848964,-0.2111843733\C,1.3027518152,-3.1027882566,0. 3975038686\C,1.9665622411,-1.8797896248,0.323854583\C,1.3718230015,-0. 8003688943,-0.3495167247\C,0.2406913553,-1.0323770852,-1.1494395734\C, -0.4170234907,-2.259281088,-1.0850419439\H,1.6947521245,-3.883534275,1 .0256568811\H,2.8656390059,-1.7273934725,0.8953403631\H,-0.1951911314, -0.2221058344,-1.7070355818\H,-1.3555030513,-2.3897045611,-1.594641645 5\C,-0.8913759146,-4.2679027772,0.3014464622\H,-0.3413669349,-5.068406 2495,0.8641198579\H,-1.4450390153,-4.7695827354,-0.5360702962\C,-1.909 8742699,-3.6020417159,1.2333585445\H,-2.6864388467,-3.0955568598,0.600 811263\H,-2.4283246055,-4.41634957,1.8049390806\C,-1.3318904353,-2.594 3684044,2.2193396574\H,-0.2233391018,-2.7382822869,2.3133087707\H,-1.7 719288141,-2.784787751,3.2343275763\C,-1.6249722698,-1.1560023989,1.82 63016489\H,-1.3369482989,-0.9953193161,0.753513297\H,-2.7340390199,-0. 9913518346,1.8979393866\C,1.6993350618,0.5792032361,0.0523259867\H,1.7 173135049,1.2678376168,-0.8331767862\H,2.7070934795,0.6301304072,0.541 3561742\C,0.6249019799,1.064932194,1.0335301572\H,0.8685894422,2.12025 65774,1.3233722016\H,-0.3582961378,1.0873680331,0.4922782303\C,0.49769 28923,0.2143467189,2.28762392\H,1.0649742699,-0.7465722186,2.171721302 6\H,0.9756289319,0.766994107,3.1413348527\C,-0.9300344334,-0.116724562 7,2.6862896689\H,-0.9226782236,-0.4734280214,3.751240945\H,-1.53673522 27,0.8280394902,2.657951325\\Version=EM64L-GDVRevH.08\HF=0.0520344\RMS D=4.451e-10\RMSF=9.074e-03\Dipole=-0.1735186,0.0981949,0.230907\Quadru pole=0.3959577,0.637618,-1.0335757,1.1624298,2.3004616,-1.9910296\PG=C 01 [X(C14H20)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 1 minutes 3.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 242 Scr= 1 Normal termination of Gaussian DV at Wed May 5 09:54:03 2010.