Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450471.cx1/Gau-28670.inp -scrdir=/tmp/pbs.2450471.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28671. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_nonpln_s0_stavg_sto3g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2,stateaverage)/STO-3G Guess=read Geom=check Nosymm s cfcon=6 opt=calcall IOp(5/17=41000200,5/97=100) IOp(10/10=700007,10/97 =100) Pop=Full ---------------------------------------------------------------------- 1/10=4,18=20,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=6,17=41000200,28=2,38=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1,97=100/3; 6/7=3,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,6=6,17=41000200,23=1,28=2,38=5,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=700007,28=2,31=1,97=100/3; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,18=20/3(-8); 2/9=110,15=1/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Fri Apr 3 09:13:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_stavg_sto3g.chk Charge = 0 Multiplicity = 1 H,0,0.3190779764,1.9660894466,-1.0005629678 C,0,0.1356574389,1.1803135057,-0.2869689521 C,0,-0.0573049682,-1.3716402982,0.0200477264 C,0,1.1986816934,0.7524590389,0.6085004813 C,0,-1.2191196453,0.6361369478,-0.1503867824 C,0,-1.2954658845,-0.7341209256,0.0989321685 C,0,1.100812708,-0.4875191574,-0.1451193841 H,0,2.1286645585,1.29245256,0.6296010561 H,0,-2.0783947034,1.2627503469,-0.29990193 H,0,-2.2187052584,-1.2532636884,0.2765047036 H,0,1.9226564966,-0.8049004202,-0.7649106387 H,0,0.0634395882,-2.4387573559,0.014264519 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= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 3 09:13:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.4543 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.4664 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3949 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4664 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4543 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.074 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 119.8717 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 119.3237 calculate D2E/DX2 analytically ! ! A3 A(4,2,5) 120.5843 calculate D2E/DX2 analytically ! ! A4 A(6,3,7) 115.5856 calculate D2E/DX2 analytically ! ! A5 A(6,3,12) 123.6584 calculate D2E/DX2 analytically ! ! A6 A(7,3,12) 120.6441 calculate D2E/DX2 analytically ! ! A7 A(2,4,7) 83.2566 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 119.7609 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 119.7619 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 115.5809 calculate D2E/DX2 analytically ! ! A11 A(2,5,9) 120.6459 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 123.6608 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 112.9727 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 123.4691 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 123.468 calculate D2E/DX2 analytically ! ! A16 A(3,7,4) 120.5876 calculate D2E/DX2 analytically ! ! A17 A(3,7,11) 119.3238 calculate D2E/DX2 analytically ! ! A18 A(4,7,11) 119.87 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,7) -113.8807 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,8) 6.6627 calculate D2E/DX2 analytically ! ! D3 D(5,2,4,7) 71.5493 calculate D2E/DX2 analytically ! ! D4 D(5,2,4,8) -167.9073 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,6) 143.5898 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,9) -32.6945 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -41.8107 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,9) 141.9049 calculate D2E/DX2 analytically ! ! D9 D(7,3,6,5) 6.9969 calculate D2E/DX2 analytically ! ! D10 D(7,3,6,10) -176.3524 calculate D2E/DX2 analytically ! ! D11 D(12,3,6,5) -169.1713 calculate D2E/DX2 analytically ! ! D12 D(12,3,6,10) 7.4795 calculate D2E/DX2 analytically ! ! D13 D(6,3,7,4) 41.779 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,11) -143.5999 calculate D2E/DX2 analytically ! ! D15 D(12,3,7,4) -141.9279 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,11) 32.6931 calculate D2E/DX2 analytically ! ! D17 D(2,4,7,3) -71.5317 calculate D2E/DX2 analytically ! ! D18 D(2,4,7,11) 113.8766 calculate D2E/DX2 analytically ! ! D19 D(8,4,7,3) 167.926 calculate D2E/DX2 analytically ! ! D20 D(8,4,7,11) -6.6657 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,3) -6.9847 calculate D2E/DX2 analytically ! ! D22 D(2,5,6,10) 176.3645 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,3) 169.1744 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) -7.4763 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:13:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.319078 1.966089 -1.000563 2 6 0 0.135657 1.180314 -0.286969 3 6 0 -0.057305 -1.371640 0.020048 4 6 0 1.198682 0.752459 0.608500 5 6 0 -1.219120 0.636137 -0.150387 6 6 0 -1.295466 -0.734121 0.098932 7 6 0 1.100813 -0.487519 -0.145119 8 1 0 2.128665 1.292453 0.629601 9 1 0 -2.078395 1.262750 -0.299902 10 1 0 -2.218705 -1.253264 0.276505 11 1 0 1.922656 -0.804900 -0.764911 12 1 0 0.063440 -2.438757 0.014265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077174 0.000000 3 C 3.510520 2.577588 0.000000 4 C 2.199019 1.454285 2.536844 0.000000 5 C 2.204002 1.466357 2.325947 2.536770 0.000000 6 C 3.332683 2.421176 1.394882 2.947940 1.394846 7 C 2.713501 1.932178 1.466352 1.454327 2.577735 8 H 2.527019 2.196532 3.499630 1.075596 3.499541 9 H 2.594896 2.215624 3.335744 3.438724 1.073943 10 H 4.293656 3.432612 2.179779 3.976390 2.179735 11 H 3.210200 2.713461 2.203997 2.199038 3.510696 12 H 4.527461 3.632304 1.073942 3.438859 3.335722 6 7 8 9 10 6 C 0.000000 7 C 2.421265 0.000000 8 H 4.014135 2.196582 0.000000 9 H 2.181637 3.632459 4.308620 0.000000 10 H 1.073970 3.432686 5.050245 2.585006 0.000000 11 H 3.332798 1.077172 2.527052 4.527673 4.293769 12 H 2.181646 2.215599 4.308796 4.288043 2.585024 11 12 11 H 0.000000 12 H 2.594858 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.5687215 4.9400463 3.0815302 Leave Link 202 at Fri Apr 3 09:13:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7736596700 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:13:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.870D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:13:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:13:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_stavg_sto3g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:13:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:13:33 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000140 CU -0.001946 UV -0.000477 TOTAL -227.778478 ITN= 1 MaxIt= 64 E= -227.7759152740 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.7767265605 DE=-8.11D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.7778536292 DE=-1.13D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.7783945674 DE=-5.41D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.7786341180 DE=-2.40D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.7788091430 DE=-1.75D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.7789464801 DE=-1.37D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.7789710572 DE=-2.46D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.7789921893 DE=-2.11D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.7790144737 DE=-2.23D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -227.7790149957 DE=-5.22D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7773647000 ( 135) 0.7994494 ( 40)-0.2621962 ( 93) 0.2290410 ( 107) 0.1922741 ( 149)-0.1875200 ( 158)-0.1834681 ( 113)-0.1512016 ( 140)-0.1487360 ( 75) 0.1096636 ( 74)-0.0960352 ( 98)-0.0791289 ( 175)-0.0691374 ( 56) 0.0668075 ( 69) 0.0614880 ( 163) 0.0601362 ( 136)-0.0582809 ( 43) 0.0563110 ( 165) 0.0555189 ( 126)-0.0489138 ( 131) 0.0457902 ( 95)-0.0438454 ( 87)-0.0395707 ( 35) 0.0384133 ( 109)-0.0380212 ( 24) 0.0366089 ( 160) 0.0365653 ( 130) 0.0343263 ( 133) 0.0331349 ( 14) 0.0312090 ( 29)-0.0310765 ( 115)-0.0291128 ( 117) 0.0290597 ( 134)-0.0286937 ( 150) 0.0286154 ( 62)-0.0279113 ( 94)-0.0279021 ( 151)-0.0274724 ( 63)-0.0273187 ( 155) 0.0268258 ( 71) 0.0267615 ( 170) 0.0257141 ( 27) 0.0251961 ( 114) 0.0238577 ( 146) 0.0236066 ( 51)-0.0235699 ( 88) 0.0227699 ( 128)-0.0222478 ( 162)-0.0208106 ( 3)-0.0195182 ( 101)-0.0195116 ( ( 2) EIGENVALUE -227.7790173117 ( 124) 0.8365449 ( 76)-0.2455869 ( 141) 0.2324223 ( 116)-0.1889826 ( 120) 0.1292424 ( 147) 0.1218500 ( 137)-0.1213789 ( 86)-0.1193196 ( 73) 0.1029364 ( 125)-0.0944724 ( 83)-0.0917226 ( 47)-0.0869650 ( 36) 0.0841037 ( 129)-0.0709064 ( 156)-0.0584514 ( 39)-0.0558113 ( 157) 0.0548959 ( 102)-0.0519901 ( 90)-0.0490256 ( 154) 0.0484440 ( 78) 0.0403069 ( 42) 0.0400040 ( 143) 0.0396204 ( 19)-0.0391679 ( 57)-0.0383403 ( 104)-0.0361054 ( 96) 0.0359611 ( 142)-0.0340652 ( 103) 0.0307383 ( 122)-0.0303871 ( 37) 0.0293238 ( 59)-0.0290871 ( 45) 0.0269093 ( 172)-0.0257784 ( 173) 0.0257200 ( 77) 0.0218286 ( 99) 0.0217770 ( 41)-0.0209204 ( 70)-0.0208904 ( 21) 0.0203213 ( 139)-0.0200500 ( 23) 0.0195314 ( 34)-0.0189415 ( 161) 0.0186803 ( 152) 0.0186791 ( 123)-0.0185168 ( 58)-0.0177432 ( 26) 0.0168453 ( 169) 0.0168170 ( 79)-0.0155347 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103157D+01 2 -0.202334D-01 0.968648D+00 3 0.407267D-02 0.395167D+00 0.203797D+00 4 0.396515D+00 -0.462131D-02 -0.839908D-02 0.177953D+01 5 0.414210D-01 0.289079D-02 -0.358509D-04 0.991119D-01 0.130759D+00 6 -0.734897D-01 -0.144732D-03 -0.126192D-02 0.879687D-03 -0.600163D-03 6 6 0.188570D+01 Density Matrix for State 1 1 2 3 4 5 1 0.329256D+00 2 0.202939D-01 0.173633D+01 3 -0.416125D-02 -0.395023D+00 0.248013D+00 4 -0.396458D+00 0.459616D-02 0.837348D-02 0.167356D+01 5 -0.413306D-01 -0.302327D-02 0.400345D-04 -0.988891D-01 0.108416D+00 6 0.734101D-01 0.106798D-03 0.123926D-02 -0.869719D-03 0.862474D-03 6 6 0.190443D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.680412D+00 2 0.302671D-04 0.135249D+01 3 -0.442939D-04 0.717332D-04 0.225905D+00 4 0.284108D-04 -0.125768D-04 -0.128006D-04 0.172654D+01 5 0.452060D-04 -0.662378D-04 0.209180D-05 0.111413D-03 0.119587D+00 6 -0.397853D-04 -0.189673D-04 -0.113309D-04 0.498362D-05 0.131156D-03 6 6 0.189506D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 1 MCSCF converged. Leave Link 510 at Fri Apr 3 09:13:39 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:13:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:13:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.0016526 Derivative Coupling -0.0034390588 0.0028963920 -0.0033831275 0.0798633395 0.0055432858 0.0121162656 0.0728476327 0.0015562717 -0.0042826656 -0.0309360521 0.0526740443 -0.0059253323 -0.0371348284 -0.0611490423 0.0090062541 -0.0335822310 0.0582558531 -0.0047248100 -0.0433339053 -0.0705732294 -0.0052506586 -0.0016896021 0.0029799153 -0.0002605920 0.0010795394 0.0031612945 0.0085021591 -0.0003725816 0.0006105001 -0.0000462250 -0.0006629370 0.0044476525 0.0032462153 -0.0026393152 -0.0004029377 -0.0089974830 Unscaled Gradient Difference -0.0075956476 0.0252256848 0.0204286733 -0.1087455449 0.0957575496 0.0520517520 0.0350929984 0.0291806427 -0.0177277452 -0.0243538322 -0.0282533498 -0.1294208623 0.0473403250 0.0191131210 -0.0172339171 0.0092764248 0.0035881858 0.0197026573 0.0281110209 -0.1280243987 0.0721087287 0.0023562904 0.0011514154 -0.0004647555 0.0029697673 -0.0026518147 -0.0120053628 -0.0012813241 -0.0007345846 0.0004989581 0.0165139241 -0.0167328587 0.0237055483 0.0003155978 0.0023804071 -0.0116436749 Gradient of iOther State 0.0064849203 -0.0284139990 -0.0141030494 0.0938257885 -0.0843181321 -0.0340324985 -0.0329828274 -0.0174497947 0.0120471093 0.0160879480 0.0185657225 0.0899611184 -0.0341117186 -0.0210614501 0.0125554593 -0.0027974825 -0.0015997006 -0.0203022303 -0.0250894232 0.1148420265 -0.0514833030 -0.0097343242 -0.0055150713 0.0003088372 0.0030859789 -0.0018259807 0.0119643131 0.0065061325 0.0037860659 -0.0000018490 -0.0202512601 0.0179390196 -0.0178972655 -0.0010237322 0.0050512939 0.0109833585 Gradient of iVec State. -0.0011107272 -0.0031883142 0.0063256239 -0.0149197565 0.0114394175 0.0180192536 0.0021101711 0.0117308480 -0.0056806359 -0.0082658842 -0.0096876273 -0.0394597439 0.0132286064 -0.0019483290 -0.0046784579 0.0064789423 0.0019884852 -0.0005995731 0.0030215977 -0.0131823721 0.0206254257 -0.0073780338 -0.0043636559 -0.0001559183 0.0060557463 -0.0044777954 -0.0000410497 0.0052248085 0.0030514813 0.0004971091 -0.0037373359 0.0012061609 0.0058082829 -0.0007081345 0.0074317010 -0.0006603165 The angle between DerCp and UGrDif has cos=-0.013 and it is: 1.584 rad or : 90.75 degrees. The length**2 of DerCp is:0.0325 and GrDif is:0.0726 But the length of DerCp is:0.1803 and GrDif is:0.2694 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1803) and UGrDif(L=0.2694) is 90.75 degs Angle of Force (L=0.0612) and UGrDif(L=0.2694) is 32.73 degs Angle of Force (L=0.0612) and DerCp (L=0.1803) is 92.91 degs Angle of UGrDif(L=0.2694) and DerCp (L=0.1803) is 90.75 degs Angle of UGrDif(L=0.2694) and Force (L=0.0330) is 90.00 degs Angle of Dercpl(L=0.1803) and Force (L=0.0330) is 90.00 degs Projected Gradient of iVec State. 0.0002948665 -0.0079713658 0.0023748729 0.0069450300 -0.0067907313 0.0082325069 -0.0036156836 0.0061736969 -0.0023495788 -0.0040276618 -0.0035763403 -0.0147997051 0.0036782489 -0.0064266807 -0.0012625748 0.0042527523 0.0020882595 -0.0044296347 -0.0029365127 0.0103388236 0.0067703838 -0.0078512472 -0.0045435696 -0.0000705907 0.0055026083 -0.0039282414 0.0023685499 0.0054647200 0.0032001375 0.0004011054 -0.0069030608 0.0044647810 0.0013205370 -0.0008040598 0.0069712305 0.0014441282 Projected Ivec Gradient: RMS= 0.00550 MAX= 0.01480 Leave Link 1003 at Fri Apr 3 09:13:45 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00006 0.00451 -0.00009 0.00517 -0.00005 2 2 C 1S -0.00310 -0.65121 0.00294 -0.74860 0.00323 3 2S -0.00644 -0.02466 0.00017 -0.02548 -0.00466 4 2PX -0.00345 -0.00057 -0.00002 0.00035 0.00311 5 2PY 0.00048 0.00185 0.00006 -0.00094 0.00132 6 2PZ -0.00301 0.00008 -0.00008 -0.00076 -0.00036 7 3 C 1S -0.00236 -0.00042 0.01412 0.00255 0.65264 8 2S -0.00006 -0.00481 -0.00674 0.00407 0.02383 9 2PX -0.00003 -0.00267 0.00404 0.00212 -0.00050 10 2PY 0.00000 -0.00189 -0.00209 0.00179 0.00056 11 2PZ -0.00004 0.00041 -0.00025 -0.00043 -0.00020 12 4 C 1S 0.99233 0.00037 0.00345 -0.00535 0.00335 13 2S 0.03505 -0.00053 0.00007 0.00780 0.00019 14 2PX 0.00028 -0.00215 0.00011 -0.00208 0.00006 15 2PY -0.00033 0.00405 0.00006 -0.00109 0.00002 16 2PZ -0.00579 -0.00014 -0.00006 -0.00293 -0.00012 17 5 C 1S -0.00233 0.00006 0.01404 0.00256 0.74714 18 2S -0.00007 0.00420 -0.00675 0.00469 0.02724 19 2PX -0.00003 0.00260 0.00023 0.00302 0.00034 20 2PY -0.00004 0.00118 0.00447 0.00107 -0.00083 21 2PZ -0.00004 -0.00031 -0.00081 -0.00040 -0.00010 22 6 C 1S -0.00333 -0.00027 0.99196 0.00399 -0.01876 23 2S -0.00015 0.00001 0.03643 -0.00021 -0.01079 24 2PX -0.00003 0.00001 0.00134 -0.00002 -0.00283 25 2PY -0.00003 -0.00003 0.00073 -0.00003 -0.00199 26 2PZ -0.00003 0.00001 -0.00052 -0.00016 0.00070 27 7 C 1S -0.00309 0.74818 0.00292 -0.65169 0.00312 28 2S -0.00645 0.02794 0.00016 -0.02184 -0.00406 29 2PX -0.00108 -0.00123 0.00005 -0.00075 0.00239 30 2PY -0.00359 0.00128 -0.00006 0.00086 0.00174 31 2PZ -0.00267 -0.00023 -0.00007 -0.00094 -0.00037 32 8 H 1S -0.00691 0.00000 -0.00006 -0.00007 -0.00012 33 9 H 1S 0.00002 -0.00011 0.00001 0.00002 -0.00526 34 10 H 1S 0.00004 -0.00001 -0.00681 0.00010 0.00029 35 11 H 1S 0.00005 -0.00517 -0.00009 0.00450 -0.00005 36 12 H 1S 0.00003 0.00010 0.00001 0.00004 -0.00462 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00007 0.05362 0.04975 0.10320 0.19712 2 2 C 1S 0.00062 -0.11214 -0.06571 -0.11479 -0.10726 3 2S -0.00413 0.28479 0.17518 0.33064 0.33601 4 2PX 0.00261 0.00568 0.11150 -0.07907 0.07486 5 2PY 0.00096 -0.04400 0.00028 0.00930 0.10275 6 2PZ -0.00022 0.04671 0.04205 -0.00062 -0.02503 7 3 C 1S -0.74721 -0.09368 0.08490 0.13291 -0.09024 8 2S -0.02693 0.23665 -0.22574 -0.37076 0.27079 9 2PX 0.00036 -0.00299 0.10341 -0.05081 -0.11873 10 2PY -0.00091 0.06282 -0.02036 -0.01426 -0.08849 11 2PZ 0.00023 0.00446 -0.00167 0.00499 0.01182 12 4 C 1S -0.00025 -0.10651 -0.12736 -0.00004 0.00005 13 2S 0.00000 0.27399 0.34719 0.00014 -0.00017 14 2PX 0.00001 -0.04522 -0.01129 -0.04596 -0.08518 15 2PY -0.00001 -0.03333 -0.01476 0.07948 0.14697 16 2PZ 0.00000 -0.08422 -0.09656 -0.00677 -0.01244 17 5 C 1S 0.65273 -0.09369 0.08495 -0.13288 0.09021 18 2S 0.02348 0.23667 -0.22588 0.37067 -0.27070 19 2PX 0.00057 0.05235 0.03440 0.03805 0.13692 20 2PY -0.00069 -0.03278 0.09895 0.03623 0.05758 21 2PZ -0.00007 0.01256 -0.01176 -0.00687 -0.00911 22 6 C 1S 0.00132 -0.09399 0.15085 0.00004 0.00002 23 2S 0.00072 0.23634 -0.40308 -0.00012 -0.00006 24 2PX 0.00286 0.05717 -0.04264 -0.07247 0.11187 25 2PY -0.00449 0.03254 -0.02339 0.12519 -0.19318 26 2PZ 0.00035 -0.00689 0.01558 -0.01064 0.01645 27 7 C 1S -0.00107 -0.11214 -0.06575 0.11478 0.10721 28 2S 0.00472 0.28481 0.17530 -0.33062 -0.33586 29 2PX -0.00251 -0.03856 0.05297 0.03158 -0.12791 30 2PY -0.00201 0.03241 0.10133 0.07277 -0.01121 31 2PZ 0.00035 0.04018 0.03345 -0.00624 0.01729 32 8 H 1S 0.00000 0.05024 0.09686 -0.00001 -0.00005 33 9 H 1S -0.00444 0.04014 -0.05845 0.11799 -0.15553 34 10 H 1S -0.00002 0.04074 -0.10477 -0.00002 -0.00008 35 11 H 1S -0.00005 0.05363 0.04979 -0.10314 -0.19709 36 12 H 1S 0.00511 0.04012 -0.05838 -0.11796 0.15544 11 12 13 14 15 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.09470 -0.22570 -0.18039 -0.14691 0.24785 2 2 C 1S -0.05868 0.05992 0.00762 -0.00888 0.02489 3 2S 0.18430 -0.19821 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0.02555 -0.09752 -0.10955 -0.03249 36 12 H 1S -0.04162 -0.11395 0.29075 0.06173 -0.53711 11 12 13 14 15 11 2PZ 0.87854 12 4 C 1S 0.01181 2.07417 13 2S -0.05877 -0.24950 1.01426 14 2PX -0.01005 0.01076 -0.07820 0.65178 15 2PY 0.05127 0.00194 -0.02183 -0.01567 0.64842 16 2PZ -0.05108 -0.05236 0.28468 -0.11903 -0.05700 17 5 C 1S -0.00318 -0.00413 0.01507 -0.02083 0.00227 18 2S 0.01754 0.01386 -0.04809 0.08168 -0.00531 19 2PX 0.00463 0.02074 -0.08480 0.08982 -0.00995 20 2PY -0.01669 0.00592 -0.02820 0.03550 -0.00838 21 2PZ -0.08321 0.01233 -0.06013 0.04415 -0.04033 22 6 C 1S -0.01074 -0.00132 0.00263 -0.00279 -0.00189 23 2S 0.03521 0.00308 -0.00334 0.00494 0.00372 24 2PX 0.09097 0.00536 -0.01459 0.01072 0.01867 25 2PY 0.02645 0.00463 -0.01508 0.02139 -0.00757 26 2PZ 0.40840 0.01907 -0.08172 0.04269 0.02783 27 7 C 1S 0.01497 0.01844 -0.04209 -0.00986 0.10233 28 2S -0.05001 -0.04130 0.02884 0.05596 -0.30868 29 2PX 0.09358 -0.01476 0.05193 0.00499 -0.08169 30 2PY -0.01689 -0.06362 0.13515 0.06175 -0.34331 31 2PZ 0.09994 -0.06502 0.18787 0.02020 -0.33190 32 8 H 1S 0.00458 -0.10893 0.25586 0.48151 0.27700 33 9 H 1S 0.02096 -0.00866 0.03478 -0.04193 0.02606 34 10 H 1S -0.02214 0.00258 -0.01421 0.00841 0.00506 35 11 H 1S 0.06636 0.01843 -0.04948 -0.08047 0.11231 36 12 H 1S -0.00949 -0.00873 0.03505 0.00315 -0.05289 16 17 18 19 20 16 2PZ 0.82081 17 5 C 1S -0.00096 2.06956 18 2S -0.00701 -0.21377 0.81605 19 2PX 0.02656 0.00366 -0.00589 0.58924 20 2PY -0.01709 0.00047 0.00868 -0.01188 0.61199 21 2PZ -0.03440 -0.00236 0.00853 0.00778 0.06081 22 6 C 1S -0.00297 0.02424 -0.06263 0.00934 0.10565 23 2S 0.00873 -0.06371 0.09527 -0.02768 -0.27684 24 2PX 0.00697 -0.00260 0.00224 0.00496 0.01298 25 2PY 0.00869 -0.11209 0.29711 -0.04649 -0.43555 26 2PZ 0.02669 0.01572 -0.03389 0.01014 0.14690 27 7 C 1S 0.03906 -0.00447 0.01599 0.01085 -0.01205 28 2S -0.09123 0.01575 -0.05142 -0.03562 0.04906 29 2PX -0.03198 -0.01803 0.06947 0.03918 -0.04171 30 2PY -0.15721 0.00092 -0.00189 -0.03095 -0.00133 31 2PZ -0.07948 -0.00186 0.00818 0.01310 -0.00787 32 8 H 1S -0.02119 -0.01422 0.05587 0.07612 0.03426 33 9 H 1S -0.02775 -0.11394 0.29073 -0.43156 0.31557 34 10 H 1S 0.00230 0.02669 -0.09071 0.06190 0.09759 35 11 H 1S 0.07386 -0.00498 0.01842 0.01675 -0.01054 36 12 H 1S -0.02024 -0.01939 0.07597 0.00899 -0.07491 21 22 23 24 25 21 2PZ 0.87005 22 6 C 1S -0.02351 2.07040 23 2S 0.06812 -0.21143 0.80351 24 2PX 0.03809 0.00179 -0.01127 0.61439 25 2PY 0.17122 0.00126 -0.00740 0.00788 0.61139 26 2PZ 0.39380 0.00285 -0.01193 0.01998 0.03305 27 7 C 1S -0.00207 -0.00511 0.01751 0.02175 0.00229 28 2S 0.01014 0.01935 -0.05852 -0.09017 -0.01151 29 2PX -0.00105 -0.02924 0.11835 0.09141 -0.00447 30 2PY 0.03765 -0.00010 -0.00932 0.04191 -0.01275 31 2PZ -0.03376 -0.00658 0.03483 -0.01610 0.01326 32 8 H 1S 0.00553 0.00281 -0.01487 -0.00250 0.00263 33 9 H 1S -0.08085 0.02633 -0.09299 0.05354 -0.10966 34 10 H 1S -0.03016 -0.11268 0.28941 -0.46788 -0.26374 35 11 H 1S -0.01226 -0.01521 0.06013 0.06700 -0.02071 36 12 H 1S 0.03211 0.02630 -0.09283 -0.07010 0.10424 26 27 28 29 30 26 2PZ 0.85646 27 7 C 1S -0.00229 2.07018 28 2S 0.01370 -0.22554 0.87921 29 2PX -0.07487 -0.00400 -0.00514 0.67619 30 2PY 0.06713 0.00499 -0.00174 -0.02306 0.60840 31 2PZ -0.14457 -0.00469 0.00758 0.10751 -0.07448 32 8 H 1S 0.04759 0.02262 -0.07668 -0.07702 -0.06357 33 9 H 1S 0.03287 -0.00633 0.02050 -0.04894 0.03515 34 10 H 1S 0.08389 -0.01740 0.07168 -0.08479 -0.03895 35 11 H 1S 0.02768 -0.11012 0.27077 0.42692 -0.16872 36 12 H 1S 0.01482 0.02876 -0.10579 0.05583 0.10574 31 32 33 34 35 31 2PZ 0.82361 32 8 H 1S -0.07488 0.60099 33 9 H 1S -0.05010 -0.02124 0.59459 34 10 H 1S -0.00684 0.02416 -0.05429 0.58973 35 11 H 1S -0.30028 -0.06470 -0.00569 -0.03685 0.60127 36 12 H 1S -0.02684 -0.02110 -0.04065 -0.05440 -0.04167 36 36 12 H 1S 0.59478 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.60155 2 2 C 1S -0.00706 2.07020 3 2S 0.13471 -0.05603 0.87951 4 2PX 0.00723 0.00000 0.00000 0.60828 5 2PY 0.14215 0.00000 0.00000 0.00000 0.71291 6 2PZ 0.10929 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.00000 0.00002 0.00000 0.00004 8 2S 0.00009 0.00002 -0.00221 -0.00016 -0.00401 9 2PX 0.00000 0.00000 0.00012 -0.00042 0.00004 10 2PY 0.00015 0.00004 -0.00348 -0.00007 -0.00525 11 2PZ 0.00004 0.00000 -0.00015 0.00003 -0.00037 12 4 C 1S 0.00009 0.00000 -0.00135 -0.00228 -0.00015 13 2S -0.00439 -0.00137 0.00924 0.03414 -0.00068 14 2PX -0.00238 -0.00321 0.06206 0.01926 0.00341 15 2PY -0.00746 -0.00087 0.02040 0.02022 -0.00628 16 2PZ -0.00811 -0.00178 0.03082 0.04449 0.00509 17 5 C 1S 0.00012 0.00000 -0.00191 -0.00463 -0.00076 18 2S -0.00869 -0.00190 0.03493 0.08710 0.01466 19 2PX -0.00713 -0.00489 0.09662 0.09822 0.02845 20 2PY -0.00490 -0.00075 0.01417 0.03304 -0.00346 21 2PZ -0.00313 -0.00006 0.00144 0.00097 0.00158 22 6 C 1S 0.00000 0.00000 0.00003 0.00004 0.00009 23 2S 0.00047 0.00003 -0.00354 -0.00258 -0.00783 24 2PX 0.00009 0.00003 -0.00296 -0.00069 -0.00273 25 2PY 0.00074 0.00006 -0.00498 -0.00561 -0.00209 26 2PZ -0.00009 0.00000 -0.00026 0.00030 -0.00214 27 7 C 1S -0.00001 0.00000 0.00017 0.00003 -0.00015 28 2S 0.00095 0.00017 -0.01620 -0.00435 0.00084 29 2PX -0.00028 -0.00008 0.00186 0.00005 0.02669 30 2PY -0.00007 0.00001 -0.00820 0.00802 0.03440 31 2PZ -0.00112 -0.00003 0.00132 0.00160 0.00622 32 8 H 1S -0.00305 0.00011 -0.00688 -0.00932 -0.00027 33 9 H 1S -0.00172 0.00013 -0.00922 -0.01376 -0.00003 34 10 H 1S -0.00003 0.00000 0.00044 0.00053 0.00040 35 11 H 1S -0.00036 -0.00001 0.00094 0.00009 -0.00102 36 12 H 1S 0.00000 0.00000 0.00007 0.00000 0.00041 6 7 8 9 10 6 2PZ 0.78373 7 3 C 1S 0.00000 2.06956 8 2S 0.00002 -0.05309 0.81606 9 2PX 0.00000 0.00000 0.00000 0.58972 10 2PY 0.00005 0.00000 0.00000 0.00000 0.60323 11 2PZ -0.00040 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.00242 0.00000 0.00002 0.00002 0.00004 13 2S 0.04576 0.00002 -0.00227 -0.00223 -0.00399 14 2PX 0.06914 0.00001 -0.00130 -0.00028 -0.00112 15 2PY 0.01794 0.00005 -0.00433 -0.00331 -0.00415 16 2PZ 0.00046 0.00000 0.00022 0.00008 -0.00047 17 5 C 1S -0.00007 0.00000 0.00006 0.00003 0.00010 18 2S 0.00151 0.00006 -0.00534 -0.00233 -0.00831 19 2PX 0.00217 0.00004 -0.00305 -0.00012 -0.00168 20 2PY 0.00101 0.00010 -0.00775 -0.00511 -0.00600 21 2PZ 0.01501 0.00000 0.00002 -0.00002 -0.00009 22 6 C 1S 0.00000 0.00000 -0.00238 -0.00545 -0.00134 23 2S 0.00035 -0.00242 0.03500 0.08900 0.02143 24 2PX 0.00015 -0.00554 0.08989 0.07600 0.03761 25 2PY -0.00068 -0.00157 0.02636 0.04936 -0.00966 26 2PZ -0.00270 -0.00001 -0.00009 0.00131 -0.00016 27 7 C 1S 0.00002 0.00000 -0.00190 -0.00351 -0.00210 28 2S -0.00139 -0.00191 0.03487 0.06822 0.04188 29 2PX -0.00180 -0.00342 0.06508 0.03700 0.05447 30 2PY -0.00435 -0.00195 0.03617 0.06071 -0.00038 31 2PZ 0.01582 -0.00009 0.00203 0.00367 0.00099 32 8 H 1S -0.00379 0.00000 0.00029 0.00037 0.00033 33 9 H 1S 0.00001 0.00000 0.00059 0.00049 0.00049 34 10 H 1S -0.00001 0.00014 -0.00845 -0.01407 0.00001 35 11 H 1S -0.00062 0.00012 -0.00868 -0.01143 -0.00097 36 12 H 1S -0.00002 -0.00737 0.14539 0.00328 0.25229 11 12 13 14 15 11 2PZ 0.87854 12 4 C 1S 0.00001 2.07417 13 2S -0.00097 -0.06197 1.01426 14 2PX 0.00014 0.00000 0.00000 0.65178 15 2PY -0.00118 0.00000 0.00000 0.00000 0.64842 16 2PZ -0.00066 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 18 2S -0.00014 0.00002 -0.00227 -0.00557 0.00002 19 2PX -0.00003 0.00006 -0.00578 -0.00795 0.00005 20 2PY -0.00018 0.00000 -0.00009 -0.00018 -0.00016 21 2PZ -0.00256 0.00001 -0.00129 -0.00149 0.00007 22 6 C 1S -0.00004 0.00000 0.00000 0.00000 0.00000 23 2S 0.00078 0.00000 -0.00006 -0.00012 -0.00006 24 2PX 0.00248 0.00000 -0.00037 -0.00033 -0.00042 25 2PY -0.00037 0.00000 -0.00023 -0.00048 0.00005 26 2PZ 0.08710 0.00000 -0.00042 -0.00033 -0.00013 27 7 C 1S -0.00009 0.00000 -0.00138 0.00004 -0.00477 28 2S 0.00205 -0.00136 0.00975 -0.00139 0.09686 29 2PX 0.00426 -0.00005 0.00129 0.00095 0.00242 30 2PY -0.00059 -0.00296 0.04241 -0.00183 0.06290 31 2PZ 0.01820 -0.00184 0.03583 -0.00036 0.07587 32 8 H 1S 0.00001 -0.00702 0.12769 0.19658 0.06566 33 9 H 1S -0.00003 0.00000 0.00021 0.00040 0.00004 34 10 H 1S -0.00031 0.00000 -0.00002 -0.00002 -0.00001 35 11 H 1S -0.00275 0.00009 -0.00445 -0.00310 -0.00931 36 12 H 1S 0.00002 0.00000 0.00021 -0.00001 0.00049 16 17 18 19 20 16 2PZ 0.82081 17 5 C 1S 0.00000 2.06956 18 2S 0.00015 -0.05309 0.81605 19 2PX -0.00090 0.00000 0.00000 0.58924 20 2PY 0.00003 0.00000 0.00000 0.00000 0.61199 21 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00238 -0.00003 -0.00653 23 2S -0.00005 -0.00242 0.03499 0.00059 0.10600 24 2PX -0.00005 -0.00001 0.00005 0.00106 -0.00038 25 2PY -0.00004 -0.00693 0.11376 0.00136 0.13464 26 2PZ 0.00014 -0.00018 0.00236 0.00005 0.01401 27 7 C 1S -0.00111 0.00000 0.00002 0.00002 0.00001 28 2S 0.01740 0.00002 -0.00222 -0.00211 -0.00141 29 2PX 0.00058 0.00004 -0.00412 -0.00281 -0.00180 30 2PY 0.03593 0.00000 -0.00005 -0.00134 0.00000 31 2PZ -0.00429 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00020 0.00000 0.00029 0.00064 0.00006 33 9 H 1S 0.00007 -0.00737 0.14538 0.16323 0.08704 34 10 H 1S 0.00000 0.00014 -0.00845 -0.00343 -0.01022 35 11 H 1S -0.00540 0.00000 0.00009 0.00013 0.00004 36 12 H 1S 0.00004 0.00000 0.00059 0.00004 0.00088 21 22 23 24 25 21 2PZ 0.87005 22 6 C 1S -0.00026 2.07040 23 2S 0.00475 -0.05251 0.80351 24 2PX 0.00020 0.00000 0.00000 0.61439 25 2PY 0.01633 0.00000 0.00000 0.00000 0.61139 26 2PZ 0.07784 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00009 0.00000 28 2S 0.00000 0.00003 -0.00355 -0.00797 -0.00010 29 2PX 0.00000 0.00012 -0.01046 -0.01068 0.00007 30 2PY 0.00000 0.00000 0.00008 -0.00061 -0.00030 31 2PZ -0.00059 0.00000 0.00031 -0.00023 0.00002 32 8 H 1S 0.00001 0.00000 -0.00002 -0.00001 0.00000 33 9 H 1S 0.00532 0.00013 -0.00863 -0.00231 -0.01209 34 10 H 1S -0.00071 -0.00728 0.14471 0.19013 0.06027 35 11 H 1S 0.00002 0.00000 0.00047 0.00083 0.00001 36 12 H 1S 0.00002 0.00013 -0.00861 -0.00526 -0.00981 26 27 28 29 30 26 2PZ 0.85646 27 7 C 1S 0.00000 2.07018 28 2S -0.00012 -0.05601 0.87921 29 2PX -0.00108 0.00000 0.00000 0.67619 30 2PY 0.00010 0.00000 0.00000 0.00000 0.60840 31 2PZ -0.00345 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00002 0.00011 -0.00692 -0.00424 -0.00606 33 9 H 1S -0.00072 0.00000 0.00008 0.00027 0.00011 34 10 H 1S 0.00656 0.00000 0.00044 0.00084 0.00009 35 11 H 1S -0.00009 -0.00707 0.13489 0.15363 0.02345 36 12 H 1S -0.00007 0.00013 -0.00922 -0.00298 -0.01062 31 32 33 34 35 31 2PZ 0.82361 32 8 H 1S -0.00311 0.60099 33 9 H 1S 0.00001 -0.00002 0.59459 34 10 H 1S -0.00001 0.00000 -0.00229 0.58973 35 11 H 1S 0.08149 -0.00304 0.00000 -0.00003 0.60127 36 12 H 1S -0.00022 -0.00002 -0.00003 -0.00229 -0.00172 36 36 12 H 1S 0.59478 Gross orbital populations: 1 1 1 H 1S 0.93767 2 2 C 1S 1.99277 3 2S 1.17148 4 2PX 0.91979 5 2PY 0.94014 6 2PZ 1.04419 7 3 C 1S 1.99278 8 2S 1.14718 9 2PX 0.93117 10 2PY 0.96386 11 2PZ 0.98284 12 4 C 1S 1.99312 13 2S 1.22659 14 2PX 0.97236 15 2PY 0.96904 16 2PZ 0.93296 17 5 C 1S 1.99278 18 2S 1.14715 19 2PX 0.94073 20 2PY 0.95409 21 2PZ 0.98313 22 6 C 1S 1.99276 23 2S 1.13965 24 2PX 0.97244 25 2PY 0.95944 26 2PZ 1.03421 27 7 C 1S 1.99277 28 2S 1.17143 29 2PX 0.98199 30 2PY 0.87348 31 2PZ 1.05165 32 8 H 1S 0.93919 33 9 H 1S 0.94039 34 10 H 1S 0.93679 35 11 H 1S 0.93748 36 12 H 1S 0.94054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.601553 0.386316 0.000277 -0.022254 -0.023737 0.001213 2 C 0.386316 4.942572 -0.016164 0.362038 0.412437 -0.037719 3 C 0.000277 -0.016164 4.850925 -0.025648 -0.042295 0.487302 4 C -0.022254 0.362038 -0.025648 5.085506 -0.025506 -0.002900 5 C -0.023737 0.412437 -0.042295 -0.025506 4.850714 0.488856 6 C 0.001213 -0.037719 0.487302 -0.002900 0.488856 4.851119 7 C -0.000537 0.060697 0.413669 0.360882 -0.016340 -0.037710 8 H -0.003051 -0.020158 0.000991 0.382717 0.000991 -0.000006 9 H -0.001717 -0.022858 0.001540 0.000725 0.393605 -0.023621 10 H -0.000030 0.001357 -0.022681 -0.000047 -0.022671 0.394380 11 H -0.000360 -0.000612 -0.023709 -0.022176 0.000275 0.001216 12 H -0.000002 0.000465 0.393615 0.000730 0.001536 -0.023616 7 8 9 10 11 12 1 H -0.000537 -0.003051 -0.001717 -0.000030 -0.000360 -0.000002 2 C 0.060697 -0.020158 -0.022858 0.001357 -0.000612 0.000465 3 C 0.413669 0.000991 0.001540 -0.022681 -0.023709 0.393615 4 C 0.360882 0.382717 0.000725 -0.000047 -0.022176 0.000730 5 C -0.016340 0.000991 0.393605 -0.022671 0.000275 0.001536 6 C -0.037710 -0.000006 -0.023621 0.394380 0.001216 -0.023616 7 C 4.945559 -0.020211 0.000468 0.001356 0.386380 -0.022903 8 H -0.020211 0.600987 -0.000017 0.000002 -0.003045 -0.000017 9 H 0.000468 -0.000017 0.594587 -0.002288 -0.000002 -0.000034 10 H 0.001356 0.000002 -0.002288 0.589731 -0.000030 -0.002293 11 H 0.386380 -0.003045 -0.000002 -0.000030 0.601267 -0.001723 12 H -0.022903 -0.000017 -0.000034 -0.002293 -0.001723 0.594785 Mulliken atomic charges: 1 1 H 0.062331 2 C -0.068370 3 C -0.017822 4 C -0.094067 5 C -0.017866 6 C -0.098513 7 C -0.071310 8 H 0.060815 9 H 0.059612 10 H 0.063214 11 H 0.062519 12 H 0.059456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.006040 3 C 0.041635 4 C -0.033252 5 C 0.041747 6 C -0.035299 7 C -0.008791 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 441.9799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0936 Y= -0.1034 Z= -0.7920 Tot= 0.8042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9858 YY= -32.0552 ZZ= -34.7387 XY= -0.0986 XZ= -0.9465 YZ= -0.7907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9408 YY= 0.8714 ZZ= -1.8122 XY= -0.0986 XZ= -0.9465 YZ= -0.7907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4809 YYY= -2.0696 ZZZ= -0.3727 XYY= 0.2582 XXY= 1.1059 XXZ= -0.9467 XZZ= 0.6723 YZZ= 0.4454 YYZ= -1.4088 XYZ= 0.7097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.3969 YYYY= -231.5804 ZZZZ= -53.3873 XXXY= -13.0256 XXXZ= -9.8895 YYYX= -15.6029 YYYZ= -0.2709 ZZZX= -8.7853 ZZZY= 2.0993 XXYY= -80.9472 XXZZ= -55.9973 YYZZ= -49.1558 XXYZ= 0.9791 YYXZ= -3.3293 ZZXY= -5.8338 N-N= 2.037736596700D+02 E-N=-1.877566292934D+03 KE= 4.529158095308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64400 2 O 0.00000 15.62973 3 O 0.00000 15.63820 4 O 0.00000 15.65027 5 O 0.00000 15.64046 6 O 0.00000 15.63805 7 O 0.00000 1.33299 8 O 0.00000 1.47217 9 O 0.00000 1.46774 10 O 0.00000 1.33398 11 O 0.00000 1.30247 12 O 0.00000 1.22076 13 O 0.00000 0.87202 14 O 0.00000 1.08360 15 O 0.00000 1.20754 16 O 0.00000 1.29301 17 O 0.00000 1.28616 18 O 0.00000 1.29003 19 O 0.00000 1.67954 20 O 0.00000 1.53693 21 O 0.00000 1.98568 22 V 0.00000 1.37875 23 V 0.00000 1.99224 24 V 0.00000 1.13955 25 V 0.00000 2.49833 26 V 0.00000 2.78807 27 V 0.00000 3.14136 28 V 0.00000 3.17900 29 V 0.00000 3.04964 30 V 0.00000 3.35531 31 V 0.00000 2.68237 32 V 0.00000 2.85994 33 V 0.00000 2.71367 34 V 0.00000 2.08159 35 V 0.00000 2.39585 36 V 0.00000 3.02234 Total kinetic energy from orbitals= 2.284106635568D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:13:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:13:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 154094 TIMES. Leave Link 702 at Fri Apr 3 09:13:50 2009, MaxMem= 157286400 cpu: 1.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:13:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001110727 0.003188314 -0.006325624 2 6 0.014919756 -0.011439417 -0.018019254 3 6 -0.002110171 -0.011730848 0.005680636 4 6 0.008265884 0.009687627 0.039459744 5 6 -0.013228606 0.001948329 0.004678458 6 6 -0.006478942 -0.001988485 0.000599573 7 6 -0.003021598 0.013182372 -0.020625426 8 1 0.007378034 0.004363656 0.000155918 9 1 -0.006055746 0.004477795 0.000041050 10 1 -0.005224808 -0.003051481 -0.000497109 11 1 0.003737336 -0.001206161 -0.005808283 12 1 0.000708134 -0.007431701 0.000660316 ------------------------------------------------------------------- Cartesian Forces: Max 0.039459744 RMS 0.010207350 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.786161D-01 2 0.636797D-01 0.275416D+00 3 -0.392085D-01 -0.229472D+00 0.231543D+00 4 -0.795508D-01 -0.582505D-01 0.439749D-01 0.711240D+00 5 -0.560599D-01 -0.274219D+00 0.220396D+00 0.169482D+00 0.465908D+00 6 0.425942D-01 0.216564D+00 -0.232979D+00 0.146128D+00 -0.387025D+00 7 -0.174671D-03 -0.115588D-02 -0.134214D-02 0.277694D-01 -0.128536D-01 8 0.769861D-03 -0.118503D-02 -0.150136D-02 0.333426D-02 -0.266783D-01 9 -0.354494D-03 0.722308D-03 0.587993D-03 -0.393141D-03 0.169348D-01 10 0.201809D-03 0.385003D-02 0.103586D-01 -0.272336D+00 0.824854D-01 11 0.283791D-01 -0.325929D-02 0.141756D-01 0.218519D-01 -0.857944D-01 12 -0.227557D-01 -0.121570D-02 -0.130763D-01 -0.191507D+00 0.153600D+00 13 0.273284D-02 -0.792906D-03 -0.650861D-02 -0.339921D+00 -0.113405D+00 14 -0.288063D-01 -0.647575D-02 -0.443797D-02 -0.115217D+00 -0.133067D+00 15 0.211664D-01 0.361428D-02 0.156434D-02 0.908720D-02 0.495181D-01 16 -0.632763D-02 0.449208D-03 0.923645D-03 -0.326025D-01 -0.380112D-01 17 0.246915D-03 0.932565D-03 -0.237531D-02 0.578035D-02 -0.197406D-01 18 0.135229D-02 0.535739D-03 -0.308222D-04 0.655779D-02 0.134319D-02 19 -0.232538D-02 -0.688301D-02 -0.875001D-02 0.188280D-01 -0.302043D-01 20 -0.614068D-02 0.477087D-02 0.224721D-02 -0.270782D-01 0.504259D-01 21 -0.408415D-02 0.100154D-01 0.804716D-02 0.914554D-02 -0.358039D-01 22 0.233311D-02 0.257786D-04 0.176264D-02 -0.148555D-01 -0.158283D-01 23 -0.773534D-03 0.104331D-02 -0.944974D-03 0.234973D-01 0.133141D-01 24 0.110194D-02 0.506187D-03 0.251548D-02 -0.210534D-01 -0.128565D-01 25 0.200516D-02 0.358687D-03 -0.373840D-04 -0.144058D-01 0.187275D-01 26 0.779879D-03 0.675662D-03 -0.889799D-04 -0.186383D-01 0.117916D-01 27 -0.217481D-04 -0.193489D-03 0.418793D-03 -0.267989D-02 -0.266274D-02 28 0.524573D-03 -0.180244D-03 -0.265455D-03 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31 0.681825D-04 -0.456576D-04 -0.864168D-03 0.625783D-03 -0.225269D-03 32 0.273690D-03 -0.565751D-03 -0.878661D-03 0.100263D-02 -0.112714D-02 33 -0.336851D-03 0.433232D-03 -0.201573D-03 -0.187415D-03 0.832999D-03 34 0.159502D-02 -0.622435D-03 0.203279D-02 -0.104096D-02 -0.425554D-03 35 -0.203274D-03 -0.181324D-03 -0.113289D-03 0.115224D-02 -0.180441D-04 36 -0.233037D-03 0.516901D-03 -0.531864D-03 -0.327205D-03 -0.389285D-02 31 32 33 34 35 31 0.312552D+00 32 -0.861934D-01 0.944902D-01 33 -0.202837D+00 0.906832D-01 0.178296D+00 34 0.151752D-02 0.104810D-02 -0.152411D-03 0.722326D-01 35 0.617904D-03 0.119515D-02 -0.442730D-04 -0.495499D-01 0.503381D+00 36 -0.195349D-03 0.680993D-04 0.350860D-03 -0.643533D-02 0.234934D-02 36 36 0.116123D-01 Leave Link 716 at Fri Apr 3 09:13:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021013184 RMS 0.007083552 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08808 0.00833 0.00961 0.01389 0.01968 Eigenvalues --- 0.02060 0.02249 0.02764 0.03432 0.07436 Eigenvalues --- 0.12941 0.13118 0.14514 0.14896 0.15546 Eigenvalues --- 0.16344 0.20713 0.26300 0.33867 0.44464 Eigenvalues --- 0.45723 0.47087 0.49547 0.49768 0.49806 Eigenvalues --- 0.49990 0.50698 0.50995 0.51071 0.57422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.87749340D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.100 Iteration 1 RMS(Cart)= 0.06055318 RMS(Int)= 0.00207945 Iteration 2 RMS(Cart)= 0.00272522 RMS(Int)= 0.00068930 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00068929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 0.00671 0.00000 0.00168 0.00168 2.03725 R2 2.74820 0.01352 0.00000 -0.00411 -0.00413 2.74407 R3 2.77101 0.02101 0.00000 0.02076 0.02076 2.79177 R4 2.63595 0.00912 0.00000 -0.00805 -0.00803 2.62792 R5 2.77100 0.01917 0.00000 0.02095 0.02095 2.79195 R6 2.02946 0.00746 0.00000 0.00061 0.00061 2.03007 R7 2.74828 0.01532 0.00000 -0.00435 -0.00436 2.74392 R8 2.03258 0.00857 0.00000 0.00152 0.00152 2.03410 R9 2.63588 0.00738 0.00000 -0.00874 -0.00872 2.62715 R10 2.02946 0.00745 0.00000 0.00061 0.00061 2.03006 R11 2.02951 0.00588 0.00000 0.00062 0.00062 2.03013 R12 2.03556 0.00655 0.00000 0.00164 0.00164 2.03720 A1 2.09216 -0.00124 0.00000 -0.01369 -0.01413 2.07803 A2 2.08259 -0.00231 0.00000 -0.00999 -0.01031 2.07228 A3 2.10459 0.00307 0.00000 0.01784 0.01643 2.12102 A4 2.01735 -0.00073 0.00000 -0.02372 -0.02464 1.99271 A5 2.15825 -0.00021 0.00000 0.01256 0.01292 2.17117 A6 2.10564 0.00079 0.00000 0.01017 0.01059 2.11623 A7 1.45310 -0.01744 0.00000 -0.13860 -0.13961 1.31349 A8 2.09022 0.00210 0.00000 0.00846 0.00691 2.09713 A9 2.09024 0.00238 0.00000 0.00857 0.00700 2.09724 A10 2.01727 -0.00049 0.00000 -0.02353 -0.02445 1.99281 A11 2.10567 0.00061 0.00000 0.01004 0.01046 2.11613 A12 2.15829 -0.00026 0.00000 0.01251 0.01287 2.17115 A13 1.97174 -0.00545 0.00000 -0.03529 -0.03640 1.93534 A14 2.15494 0.00259 0.00000 0.01678 0.01710 2.17204 A15 2.15492 0.00257 0.00000 0.01687 0.01719 2.17211 A16 2.10465 0.00335 0.00000 0.01795 0.01655 2.12120 A17 2.08259 -0.00229 0.00000 -0.01015 -0.01047 2.07212 A18 2.09213 -0.00153 0.00000 -0.01362 -0.01406 2.07807 D1 -1.98759 0.00332 0.00000 0.03607 0.03472 -1.95287 D2 0.11629 -0.00384 0.00000 -0.03457 -0.03382 0.08247 D3 1.24877 0.00932 0.00000 0.10840 0.10691 1.35568 D4 -2.93053 0.00215 0.00000 0.03776 0.03836 -2.89217 D5 2.50612 -0.00373 0.00000 -0.02097 -0.02137 2.48474 D6 -0.57063 -0.00130 0.00000 -0.00512 -0.00537 -0.57600 D7 -0.72973 -0.00964 0.00000 -0.09311 -0.09354 -0.82327 D8 2.47671 -0.00721 0.00000 -0.07726 -0.07754 2.39917 D9 0.12212 0.00331 0.00000 0.01901 0.01926 0.14137 D10 -3.07793 -0.00193 0.00000 -0.01096 -0.01107 -3.08899 D11 -2.95260 0.00582 0.00000 0.03551 0.03596 -2.91664 D12 0.13054 0.00058 0.00000 0.00554 0.00564 0.13618 D13 0.72918 0.00925 0.00000 0.09282 0.09325 0.82243 D14 -2.50629 0.00349 0.00000 0.02065 0.02106 -2.48523 D15 -2.47711 0.00678 0.00000 0.07701 0.07728 -2.39983 D16 0.57060 0.00102 0.00000 0.00484 0.00510 0.57570 D17 -1.24846 -0.00955 0.00000 -0.10821 -0.10671 -1.35518 D18 1.98752 -0.00372 0.00000 -0.03584 -0.03449 1.95304 D19 2.93086 -0.00212 0.00000 -0.03746 -0.03806 2.89281 D20 -0.11634 0.00371 0.00000 0.03491 0.03417 -0.08217 D21 -0.12191 -0.00335 0.00000 -0.01887 -0.01912 -0.14103 D22 3.07814 0.00190 0.00000 0.01110 0.01121 3.08935 D23 2.95265 -0.00582 0.00000 -0.03542 -0.03586 2.91679 D24 -0.13049 -0.00058 0.00000 -0.00544 -0.00554 -0.13602 Item Value Threshold Converged? Maximum Force 0.021013 0.000450 NO RMS Force 0.007084 0.000300 NO Maximum Displacement 0.203278 0.001800 NO RMS Displacement 0.061728 0.001200 NO Predicted change in Energy=-1.383999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:13:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.380232 1.858520 -1.038688 2 6 0 0.171259 1.108192 -0.293328 3 6 0 -0.070813 -1.358882 0.019544 4 6 0 1.204017 0.760465 0.666407 5 6 0 -1.214822 0.618054 -0.148130 6 6 0 -1.312329 -0.741446 0.125712 7 6 0 1.057084 -0.422224 -0.163060 8 1 0 2.135088 1.300466 0.678303 9 1 0 -2.055380 1.263659 -0.323337 10 1 0 -2.235362 -1.260057 0.307840 11 1 0 1.863560 -0.704314 -0.820469 12 1 0 0.077466 -2.422433 -0.010795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.078064 0.000000 3 C 3.416865 2.498588 0.000000 4 C 2.188993 1.452100 2.556414 0.000000 5 C 2.208177 1.477341 2.290228 2.556273 0.000000 6 C 3.313671 2.407860 1.390633 2.979948 1.390229 7 C 2.535083 1.773085 1.477438 1.452018 2.498791 8 H 2.517737 2.199468 3.517398 1.076399 3.517182 9 H 2.607257 2.232261 3.306629 3.443322 1.074263 10 H 4.287189 3.429552 2.185899 4.005047 2.185568 11 H 2.969175 2.535141 2.208139 2.188920 3.417182 12 H 4.413024 3.543153 1.074266 3.443625 3.306573 6 7 8 9 10 6 C 0.000000 7 C 2.408197 0.000000 8 H 4.044681 2.199465 0.000000 9 H 2.184998 3.543349 4.308672 0.000000 10 H 1.074298 3.429856 5.078814 2.607666 0.000000 11 H 3.314047 1.078037 2.517775 4.413406 4.287551 12 H 2.185378 2.232414 4.309134 4.270127 2.608030 11 12 11 H 0.000000 12 H 2.607228 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9339801 4.8298595 3.1649221 Leave Link 202 at Fri Apr 3 09:13:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.3287732063 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:13:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.860D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:13:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:13:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.054119393673 Leave Link 401 at Fri Apr 3 09:13:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:14:02 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.002573 CU -0.001282 UV -0.003269 TOTAL -227.785756 ITN= 1 MaxIt= 64 E= -227.7786322680 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.7890357413 DE=-1.04D-02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.7907905093 DE=-1.75D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.7912233361 DE=-4.33D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.7913982711 DE=-1.75D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.7914828901 DE=-8.46D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.7915270900 DE=-4.42D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.7915509017 DE=-2.38D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.7915639413 DE=-1.30D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.7915711644 DE=-7.22D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -227.7915752053 DE=-4.04D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -227.7915774872 DE=-2.28D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 13 MaxIt= 64 E= -227.7915787877 DE=-1.30D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 14 MaxIt= 64 E= -227.7915795356 DE=-7.48D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7162576177 ( 135) 0.7666507 ( 93) 0.3185339 ( 40)-0.2770916 ( 165) 0.1880287 ( 74)-0.1652728 ( 149)-0.1635053 ( 107) 0.1273905 ( 175)-0.1175136 ( 75) 0.1070160 ( 158)-0.0956507 ( 140)-0.0879738 ( 115)-0.0867544 ( 130) 0.0823827 ( 163) 0.0806855 ( 170) 0.0743026 ( 113)-0.0718647 ( 24) 0.0690437 ( 136)-0.0565369 ( 29)-0.0517434 ( 131) 0.0506887 ( 134)-0.0506624 ( 146) 0.0482195 ( 87)-0.0455988 ( 155) 0.0429619 ( 110) 0.0409794 ( 15)-0.0405009 ( 98)-0.0402319 ( 151)-0.0400038 ( 27) 0.0370081 ( 56) 0.0368068 ( 43) 0.0366331 ( 92)-0.0362241 ( 150) 0.0359892 ( 114) 0.0355160 ( 162)-0.0351901 ( 94)-0.0336729 ( 109)-0.0313770 ( 3)-0.0310947 ( 62)-0.0303213 ( 97) 0.0274372 ( 160) 0.0273681 ( 53) 0.0267535 ( 8) 0.0266679 ( 35) 0.0253851 ( 28) 0.0232964 ( 133) 0.0232111 ( 69) 0.0227070 ( 126)-0.0224661 ( 38) 0.0223223 ( 14) 0.0220317 ( ( 2) EIGENVALUE -227.7915799695 ( 124) 0.8744790 ( 76)-0.2428694 ( 141) 0.1812673 ( 147) 0.1709697 ( 116)-0.1619457 ( 125)-0.1014285 ( 156)-0.0976011 ( 47)-0.0940416 ( 137)-0.0736443 ( 86)-0.0704172 ( 36) 0.0702706 ( 19)-0.0676147 ( 83)-0.0594410 ( 157) 0.0581483 ( 102)-0.0570095 ( 120) 0.0549052 ( 39)-0.0509004 ( 143) 0.0468701 ( 96) 0.0465429 ( 90)-0.0391756 ( 129)-0.0385005 ( 42) 0.0345465 ( 173) 0.0332688 ( 154) 0.0332685 ( 169) 0.0331975 ( 57)-0.0310631 ( 78) 0.0298047 ( 142)-0.0292116 ( 73) 0.0291754 ( 41)-0.0254735 ( 12) 0.0252272 ( 45) 0.0237928 ( 77) 0.0229872 ( 58)-0.0216356 ( 164)-0.0205375 ( 123)-0.0192385 ( 37) 0.0191887 ( 161) 0.0169556 ( 104)-0.0160603 ( 26) 0.0154244 ( 122)-0.0150499 ( 152) 0.0149063 ( 81) 0.0148877 ( 99) 0.0148213 ( 59)-0.0145501 ( 4)-0.0136945 ( 132)-0.0134486 ( 82) 0.0123393 ( 34)-0.0122730 ( 23) 0.0120547 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.105233D+01 2 -0.140179D-02 0.969281D+00 3 0.121536D-03 0.350638D+00 0.116823D+00 4 0.434059D+00 -0.298295D-03 -0.498080D-03 0.182144D+01 5 0.351271D-01 0.155000D-02 0.519542D-04 0.102579D+00 0.129254D+00 6 -0.873500D-01 -0.122519D-03 -0.400115D-04 -0.271215D-01 -0.824370D-02 6 6 0.191087D+01 Density Matrix for State 1 1 2 3 4 5 1 0.431666D+00 2 0.140084D-02 0.172269D+01 3 -0.121671D-03 -0.350627D+00 0.155849D+00 4 -0.434059D+00 0.298397D-03 0.498566D-03 0.162443D+01 5 -0.351256D-01 -0.155004D-02 -0.518741D-04 -0.102580D+00 0.164530D+00 6 0.873397D-01 0.122427D-03 0.396736D-04 0.271162D-01 0.824147D-02 6 6 0.190084D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.741997D+00 2 -0.472902D-06 0.134599D+01 3 -0.673250D-07 0.536880D-05 0.136336D+00 4 -0.735349D-07 0.512628D-07 0.242699D-06 0.172294D+01 5 0.740000D-06 -0.158516D-07 0.400470D-07 -0.390923D-06 0.146892D+00 6 -0.514976D-05 -0.462303D-07 -0.168942D-06 -0.262723D-05 -0.111689D-05 6 6 0.190585D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:14:07 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:14:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:14:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.0753224 Derivative Coupling -0.0017512924 0.0006924291 -0.0047344142 0.0642991324 0.0047645832 0.0107696104 0.0813173009 -0.0085271924 -0.0069255056 -0.0223590144 0.0386328473 -0.0033290112 -0.0338246855 -0.0733871959 0.0138657461 -0.0479875156 0.0829574618 -0.0070315150 -0.0355495719 -0.0546531616 -0.0064769860 -0.0020461748 0.0035374472 -0.0003039571 0.0008076265 0.0034119417 0.0094257607 -0.0001984476 0.0003411538 -0.0000240292 -0.0000532088 0.0024357663 0.0044809603 -0.0026541485 -0.0002060806 -0.0097166594 Unscaled Gradient Difference -0.0053045199 0.0243899494 0.0142960451 -0.1260662872 0.1020372364 0.0489115662 0.0483064165 0.0221166843 -0.0195523415 -0.0103737365 -0.0152036437 -0.1064076404 0.0448302312 0.0287944616 -0.0201641621 0.0023063906 0.0026113893 0.0196297460 0.0214112641 -0.1522628410 0.0705621304 0.0019652947 0.0010517432 -0.0009024297 0.0057165349 -0.0030869834 -0.0128202197 -0.0012740515 -0.0005434447 0.0022642983 0.0173233279 -0.0147338494 0.0176096674 0.0011591350 0.0048292980 -0.0134266599 Gradient of iOther State 0.0043865213 -0.0261721490 -0.0088351683 0.1082418474 -0.0778327627 -0.0194530460 -0.0533274801 -0.0016950148 0.0090048816 -0.0000416915 0.0045567458 0.0535365750 -0.0288565672 -0.0445562865 0.0127536215 0.0059363655 0.0025050320 -0.0175044891 -0.0114059503 0.1289982540 -0.0369945718 -0.0087177534 -0.0050917576 -0.0007587719 -0.0001743859 -0.0016735676 0.0111282378 0.0060548615 0.0033975269 -0.0012991308 -0.0197406788 0.0154964396 -0.0123499681 -0.0023550886 0.0020675399 0.0107718300 Gradient of iVec State. -0.0009179986 -0.0017821995 0.0054608768 -0.0178244398 0.0242044738 0.0294585202 -0.0050210635 0.0204216695 -0.0105474599 -0.0104154279 -0.0106468979 -0.0528710654 0.0159736640 -0.0157618250 -0.0074105406 0.0082427562 0.0051164214 0.0021252570 0.0100053138 -0.0232645870 0.0335675586 -0.0067524587 -0.0040400144 -0.0016612016 0.0055421490 -0.0047605510 -0.0016919820 0.0047808100 0.0028540822 0.0009651675 -0.0024173509 0.0007625901 0.0052596993 -0.0011959536 0.0068968379 -0.0026548299 The angle between DerCp and UGrDif has cos=-0.001 and it is: 1.572 rad or : 90.06 degrees. The length**2 of DerCp is:0.0335 and GrDif is:0.0779 But the length of DerCp is:0.1831 and GrDif is:0.2791 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1831) and UGrDif(L=0.2791) is 90.06 degs Angle of Force (L=0.0897) and UGrDif(L=0.2791) is 39.66 degs Angle of Force (L=0.0897) and DerCp (L=0.1831) is 90.00 degs Angle of UGrDif(L=0.2791) and DerCp (L=0.1831) is 90.06 degs Angle of UGrDif(L=0.2791) and Force (L=0.0572) is 90.00 degs Angle of Dercpl(L=0.1831) and Force (L=0.0572) is 90.00 degs Projected Gradient of iVec State. 0.0003950282 -0.0078162269 0.0019263057 0.0133344974 -0.0010401607 0.0173537971 -0.0170068702 0.0149540391 -0.0057074673 -0.0078393556 -0.0069025940 -0.0265458819 0.0048980671 -0.0228531353 -0.0024282663 0.0076931312 0.0044341960 -0.0027277931 0.0047239876 0.0144269175 0.0161143220 -0.0072377515 -0.0043017445 -0.0014378207 0.0041276074 -0.0039983645 0.0014754436 0.0050960788 0.0029883737 0.0004050229 -0.0067028716 0.0044064710 0.0009013635 -0.0014815487 0.0057022285 0.0006709747 Projected Ivec Gradient: RMS= 0.00954 MAX= 0.02655 Leave Link 1003 at Fri Apr 3 09:14:13 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:14:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 156078 TIMES. Leave Link 702 at Fri Apr 3 09:14:17 2009, MaxMem= 157286400 cpu: 1.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:14:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000917999 0.001782200 -0.005460877 2 6 0.017824440 -0.024204474 -0.029458520 3 6 0.005021064 -0.020421669 0.010547460 4 6 0.010415428 0.010646898 0.052871065 5 6 -0.015973664 0.015761825 0.007410541 6 6 -0.008242756 -0.005116421 -0.002125257 7 6 -0.010005314 0.023264587 -0.033567559 8 1 0.006752459 0.004040014 0.001661202 9 1 -0.005542149 0.004760551 0.001691982 10 1 -0.004780810 -0.002854082 -0.000965167 11 1 0.002417351 -0.000762590 -0.005259699 12 1 0.001195954 -0.006896838 0.002654830 ------------------------------------------------------------------- Cartesian Forces: Max 0.052871065 RMS 0.014948211 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.840468D-01 2 0.662070D-01 0.254924D+00 3 -0.510372D-01 -0.221790D+00 0.254154D+00 4 -0.788723D-01 -0.636950D-01 0.631698D-01 0.619089D+00 5 -0.605027D-01 -0.252691D+00 0.215847D+00 0.138768D+00 0.484345D+00 6 0.564548D-01 0.207812D+00 -0.253520D+00 0.110090D+00 -0.367015D+00 7 0.217867D-02 -0.149487D-02 0.942850D-02 -0.998018D-01 -0.167561D-01 8 0.304739D-03 -0.162977D-02 -0.146510D-02 0.201510D-02 -0.330717D-01 9 -0.876883D-03 0.967146D-03 -0.385347D-03 0.149172D-01 0.201830D-01 10 -0.162378D-02 0.576382D-02 0.642091D-02 -0.217730D+00 0.688838D-01 11 0.286497D-01 -0.166259D-02 0.245777D-01 -0.594789D-01 -0.762324D-01 12 -0.216956D-01 -0.687069D-02 -0.182145D-01 -0.177718D+00 0.126131D+00 13 -0.501476D-03 0.106539D-02 -0.952818D-02 -0.280283D+00 -0.905432D-01 14 -0.313474D-01 -0.335502D-02 -0.106769D-01 0.352588D-02 -0.114723D+00 15 0.230302D-01 0.216539D-02 0.315408D-02 -0.102908D-01 0.419154D-01 16 -0.791194D-02 0.152376D-02 -0.397529D-02 0.339882D-01 -0.276359D-01 17 0.367246D-02 -0.611523D-03 0.559442D-02 -0.111714D+00 -0.254276D-01 18 0.106774D-02 0.454289D-03 -0.654203D-03 0.150315D-01 0.193524D-02 19 -0.430427D-02 -0.834999D-02 -0.147776D-01 0.503515D-01 -0.110446D-01 20 -0.533773D-02 0.727726D-03 -0.136008D-01 0.102595D+00 -0.106499D-03 21 -0.803366D-02 0.171964D-01 0.964340D-02 0.233036D-01 -0.255476D-01 22 0.211918D-02 0.415910D-03 0.191884D-02 -0.103309D-01 -0.149141D-01 23 -0.592218D-03 0.931470D-03 -0.733461D-03 0.160581D-01 0.122453D-01 24 0.701127D-03 0.112508D-02 0.297224D-02 -0.228808D-01 -0.991692D-02 25 0.209680D-02 0.266976D-03 -0.168745D-05 -0.144322D-01 0.189836D-01 26 0.971066D-03 0.545520D-03 0.323587D-03 -0.231282D-01 0.111028D-01 27 0.520000D-03 -0.395882D-03 0.157423D-02 -0.160788D-01 -0.336747D-02 28 0.487497D-03 -0.185063D-03 -0.253143D-03 0.149878D-02 0.179603D-02 29 -0.171428D-02 -0.105690D-03 0.341868D-04 0.127405D-02 -0.511372D-02 30 -0.885493D-03 0.521116D-03 0.509665D-03 0.385396D-02 -0.528053D-03 31 0.185237D-02 -0.124394D-02 -0.384509D-03 -0.581892D-02 -0.534225D-02 32 -0.426103D-03 0.293095D-02 0.211832D-02 -0.542493D-02 0.187095D-03 33 0.171024D-02 -0.162179D-02 0.183224D-02 -0.197943D-01 -0.534186D-02 34 0.432451D-03 -0.274002D-03 -0.980435D-03 0.234145D-02 -0.169223D-02 35 0.115533D-03 -0.435487D-05 -0.228695D-03 -0.795299D-03 -0.514344D-03 36 -0.955317D-03 0.436429D-03 -0.106589D-02 0.163966D-01 0.570577D-02 6 7 8 9 10 6 0.574002D+00 7 -0.155841D-01 0.628981D+00 8 -0.774556D-02 -0.437269D-01 0.957101D+00 9 -0.123533D-02 -0.787073D-01 0.380229D-02 0.919049D-01 10 -0.209854D+00 0.326619D-01 -0.832221D-02 -0.299264D-01 0.730649D+00 11 0.103526D+00 -0.781026D-01 -0.187170D-01 -0.553069D-02 0.200168D+00 12 -0.223351D+00 0.122180D-01 0.867968D-02 0.704278D-02 0.200550D+00 13 0.291417D-01 0.530798D-01 0.413570D-01 -0.866294D-02 -0.425259D-01 14 0.410939D-01 0.224274D+00 -0.102375D+00 -0.526132D-02 -0.370519D-01 15 -0.597851D-01 -0.343588D-01 0.123451D-01 0.903736D-02 -0.189134D-01 16 0.170587D-01 -0.312904D+00 0.102449D+00 0.371783D-01 -0.173173D-01 17 0.105594D-01 -0.809157D-01 -0.131085D+00 -0.546173D-03 0.319323D-01 18 -0.164669D-02 0.581478D-01 -0.141255D-01 -0.390244D-01 -0.284412D-02 19 -0.663127D-03 -0.199288D+00 -0.136521D+00 0.383587D-01 -0.108761D+00 20 0.328332D-01 -0.382054D-01 -0.203053D+00 -0.144151D-01 -0.107270D+00 21 -0.619307D-01 0.449636D-01 0.131580D-01 -0.519424D-01 0.626513D-02 22 0.905188D-02 0.311413D-02 0.132224D-02 0.118860D-02 -0.385488D+00 23 -0.282350D-02 -0.759157D-02 -0.659774D-03 -0.394653D-02 -0.180971D+00 24 0.610578D-02 0.174815D-02 -0.121511D-04 -0.363013D-02 0.238378D-01 25 -0.800549D-02 -0.248724D-02 -0.371986D-02 0.696227D-03 0.941675D-04 26 -0.598299D-02 -0.968305D-02 -0.461317D-02 0.341693D-02 0.920022D-03 27 0.170053D-03 -0.172954D-01 0.603752D-02 0.625606D-02 0.479022D-02 28 0.826048D-03 -0.130109D-01 -0.220135D-01 0.317172D-02 0.195728D-03 29 0.227650D-02 0.193816D-01 0.147748D-01 -0.323340D-02 0.133330D-02 30 0.673253D-02 -0.463740D-02 -0.754085D-05 0.469921D-03 0.239611D-02 31 0.104520D-01 -0.156791D-01 0.115704D-01 0.106734D-01 0.125749D-01 32 -0.147152D-01 -0.255293D-01 0.136715D-01 0.157574D-01 0.242733D-01 33 0.116426D-01 -0.122929D-01 -0.351430D-02 0.126797D-02 0.238655D-01 34 0.103195D-02 -0.768444D-01 0.552846D-01 0.119894D-01 -0.272950D-02 35 0.180355D-03 0.583498D-01 -0.490343D+00 -0.111935D-01 0.340857D-03 36 0.281579D-02 0.363697D-01 -0.171525D-01 -0.197614D-01 -0.658709D-02 11 12 13 14 15 11 0.540523D+00 12 0.118666D+00 0.442558D+00 13 0.382588D-01 0.508106D-02 0.837911D+00 14 0.542552D-01 -0.256215D-02 -0.154722D+00 0.719788D+00 15 -0.265353D-01 0.926854D-02 0.381352D-01 -0.162290D+00 0.121941D+00 16 0.314063D-01 -0.870707D-02 -0.169455D+00 -0.166648D+00 0.300184D-01 17 -0.543262D-01 0.158411D-02 0.162822D-01 -0.263674D+00 0.627103D-01 18 0.489414D-02 0.422384D-02 0.546545D-02 0.741624D-01 -0.509521D-01 19 0.255750D-01 0.250902D-01 -0.566794D-01 -0.382543D-01 0.259254D-01 20 -0.244412D+00 -0.222965D+00 -0.256129D-01 -0.769545D-01 0.107993D-01 21 -0.229849D+00 -0.164130D+00 -0.153822D-01 -0.279601D-02 -0.542181D-03 22 -0.185105D+00 -0.247475D-01 -0.228395D-02 -0.477663D-02 -0.213519D-02 23 -0.175124D+00 -0.116591D-01 0.438770D-02 0.532003D-02 0.217569D-02 24 0.164737D-01 -0.380157D-01 0.388255D-03 0.965241D-05 -0.419050D-02 25 -0.585430D-03 0.187764D-02 -0.334863D+00 0.200781D+00 -0.525874D-01 26 -0.427788D-02 0.162019D-02 0.200349D+00 -0.216410D+00 0.558966D-01 27 -0.101572D-01 -0.133838D-02 -0.454238D-01 0.801058D-01 -0.357553D-01 28 0.115373D-02 0.247528D-03 0.684242D-02 0.808931D-02 -0.177384D-02 29 -0.961131D-03 0.272994D-03 -0.336332D-01 -0.496581D-02 0.258413D-02 30 0.151348D-02 -0.237268D-03 0.242138D-02 -0.271505D-02 0.359950D-03 31 -0.425253D-02 -0.141536D-01 -0.144748D-02 -0.132538D-03 0.333959D-03 32 -0.191919D-01 -0.135691D-01 0.272974D-02 0.266648D-02 -0.142898D-02 33 -0.677990D-02 -0.148440D-01 0.306746D-02 0.855614D-02 -0.106457D-02 34 0.231280D-02 0.195747D-02 -0.979354D-02 -0.373807D-02 0.261629D-02 35 0.126872D-03 0.671462D-03 0.811004D-04 0.427352D-03 -0.338009D-03 36 0.919992D-02 -0.296255D-02 -0.470341D-02 -0.176267D-01 0.852854D-02 16 17 18 19 20 16 0.918537D+00 17 0.247401D+00 0.604825D+00 18 -0.142403D+00 -0.111472D+00 0.129796D+00 19 -0.725357D-01 0.329166D-01 -0.158524D-03 0.676702D+00 20 -0.495285D-01 0.809874D-01 -0.203367D-02 0.728405D-01 0.537805D+00 21 0.189961D-01 0.142648D-02 -0.130385D-02 -0.265802D+00 0.288164D+00 22 -0.177901D-02 0.414438D-02 -0.412201D-03 0.836663D-02 0.726801D-02 23 0.404191D-02 -0.661751D-02 0.575870D-03 -0.279290D-01 -0.582177D-02 24 -0.165544D-02 -0.127086D-03 0.604091D-03 -0.164993D-01 -0.129935D-01 25 0.130210D-01 -0.965355D-02 0.166121D-02 -0.185164D-02 0.300072D-03 26 0.355291D-01 -0.164819D-01 0.286084D-02 0.174029D-02 0.425866D-02 27 0.342857D-02 -0.229919D-01 0.493953D-02 0.126993D-01 0.113110D-01 28 -0.386493D+00 -0.172387D+00 0.651747D-01 -0.234571D-02 0.328570D-02 29 -0.172401D+00 -0.175331D+00 0.403596D-01 0.398618D-02 -0.902563D-03 30 0.648313D-01 0.401450D-01 -0.476960D-01 0.309361D-03 0.484082D-02 31 -0.467567D-03 -0.237067D-02 0.125369D-02 -0.293976D+00 0.727235D-01 32 -0.501602D-03 -0.890947D-02 0.171925D-02 0.772618D-01 -0.841972D-01 33 0.294146D-02 -0.537284D-02 0.232709D-03 0.207306D+00 -0.681622D-01 34 0.331732D-02 0.406915D-01 -0.198398D-02 0.432156D-02 -0.330584D-01 35 -0.563579D-02 -0.334911D-02 0.669078D-03 0.777801D-02 -0.833131D-02 36 -0.177118D-01 0.184899D-01 0.148078D-02 -0.117880D-01 -0.137786D-01 21 22 23 24 25 21 0.462175D+00 22 0.136241D-02 0.385113D+00 23 0.874916D-02 0.191789D+00 0.167250D+00 24 0.549538D-02 0.134254D-01 0.536188D-02 0.274383D-01 25 0.296481D-03 -0.251399D-03 0.425994D-03 0.122829D-05 0.336624D+00 26 0.746113D-03 -0.949140D-04 0.141108D-03 -0.261418D-03 -0.208074D+00 27 0.223794D-02 0.580144D-03 -0.106384D-02 0.164312D-04 0.568627D-01 28 0.130669D-02 0.128727D-03 -0.135854D-03 0.164091D-04 0.893034D-03 29 0.855014D-03 -0.119510D-03 0.298018D-03 0.296562D-04 0.694564D-03 30 0.633740D-02 0.205220D-03 0.136679D-03 0.598489D-03 0.520649D-04 31 0.197469D+00 0.104320D-02 0.966108D-03 0.107069D-02 0.883514D-04 32 -0.697534D-01 -0.128298D-04 0.218579D-02 0.153110D-03 0.340630D-03 33 -0.206932D+00 0.190299D-03 0.220558D-02 0.280101D-02 -0.656743D-03 34 -0.474505D-02 0.248860D-03 -0.449048D-03 -0.153576D-03 0.106823D-02 35 -0.234929D-02 0.834182D-04 -0.147953D-03 0.157979D-03 0.239630D-03 36 0.891726D-03 -0.627899D-03 0.102158D-02 -0.195354D-03 -0.196303D-03 26 27 28 29 30 26 0.223743D+00 27 -0.571238D-01 0.234282D-01 28 -0.373644D-03 -0.126956D-03 0.390622D+00 29 0.195789D-02 -0.111520D-02 0.181664D+00 0.168284D+00 30 -0.123209D-02 -0.370031D-02 -0.678943D-01 -0.415646D-01 0.398134D-01 31 0.524020D-05 -0.233419D-04 -0.767172D-03 0.552654D-03 -0.156493D-03 32 0.147536D-03 -0.117327D-02 -0.916807D-03 0.990051D-03 -0.115749D-02 33 -0.896883D-03 -0.873765D-03 -0.748946D-04 -0.257722D-03 0.669212D-03 34 0.183897D-02 0.672285D-04 0.194894D-02 -0.101828D-02 -0.495630D-03 35 -0.113144D-03 -0.658571D-04 0.226623D-04 0.107536D-02 0.477422D-04 36 0.632891D-03 0.304525D-02 -0.619878D-03 -0.241116D-03 -0.385703D-02 31 32 33 34 35 31 0.301135D+00 32 -0.730980D-01 0.882669D-01 33 -0.206368D+00 0.812616D-01 0.203763D+00 34 0.146225D-02 0.130412D-02 0.105959D-03 0.742264D-01 35 0.622046D-03 0.125225D-02 -0.758446D-04 -0.612019D-01 0.499922D+00 36 -0.167046D-03 0.787807D-03 0.150481D-02 -0.940960D-02 0.125246D-01 36 36 0.957536D-02 Leave Link 716 at Fri Apr 3 09:14:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022329043 RMS 0.008697403 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.08D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.02247 -0.00017 0.00973 0.01666 0.01685 Eigenvalues --- 0.02197 0.02889 0.02992 0.06522 0.07068 Eigenvalues --- 0.11535 0.13776 0.13848 0.14506 0.15511 Eigenvalues --- 0.18330 0.18935 0.28222 0.28959 0.34309 Eigenvalues --- 0.46736 0.48170 0.48716 0.49460 0.49800 Eigenvalues --- 0.49946 0.50646 0.50969 0.51120 0.61559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24902387D-02. Quintic linear search produced a step of 0.47487. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.07007270 RMS(Int)= 0.00385165 Iteration 2 RMS(Cart)= 0.00442402 RMS(Int)= 0.00161331 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00161327 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03725 0.00519 0.00080 -0.00375 -0.00295 2.03430 R2 2.74407 0.01700 -0.00196 0.04349 0.04013 2.78421 R3 2.79177 0.01979 0.00986 -0.05487 -0.04457 2.74720 R4 2.62792 0.01239 -0.00381 -0.07069 -0.07445 2.55347 R5 2.79195 0.01966 0.00995 0.05636 0.06539 2.85734 R6 2.03007 0.00692 0.00029 0.00149 0.00178 2.03185 R7 2.74392 0.01717 -0.00207 -0.04222 -0.04356 2.70036 R8 2.03410 0.00789 0.00072 0.00022 0.00094 2.03504 R9 2.62715 0.01257 -0.00414 0.07116 0.06818 2.69533 R10 2.03006 0.00692 0.00029 -0.00113 -0.00084 2.02922 R11 2.03013 0.00532 0.00029 0.00014 0.00044 2.03057 R12 2.03720 0.00522 0.00078 0.00395 0.00473 2.04192 A1 2.07803 -0.00084 -0.00671 -0.05079 -0.05674 2.02129 A2 2.07228 -0.00208 -0.00489 0.00260 -0.00146 2.07082 A3 2.12102 0.00136 0.00780 0.05650 0.06149 2.18251 A4 1.99271 -0.00350 -0.01170 0.01558 -0.00038 1.99233 A5 2.17117 0.00102 0.00614 0.00537 0.01345 2.18461 A6 2.11623 0.00224 0.00503 -0.01897 -0.01181 2.10442 A7 1.31349 -0.02233 -0.06630 -0.00135 -0.07068 1.24281 A8 2.09713 0.00095 0.00328 -0.00146 0.00310 2.10022 A9 2.09724 0.00098 0.00333 0.00196 0.00504 2.10228 A10 1.99281 -0.00352 -0.01161 -0.01625 -0.02966 1.96315 A11 2.11613 0.00226 0.00497 0.01953 0.02485 2.14097 A12 2.17115 0.00103 0.00611 -0.00531 0.00148 2.17264 A13 1.93534 -0.00554 -0.01729 -0.00005 -0.01966 1.91568 A14 2.17204 0.00253 0.00812 0.00668 0.01600 2.18804 A15 2.17211 0.00254 0.00816 -0.00664 0.00230 2.17441 A16 2.12120 0.00140 0.00786 -0.05751 -0.05395 2.06724 A17 2.07212 -0.00209 -0.00497 -0.00240 -0.00709 2.06503 A18 2.07807 -0.00087 -0.00668 0.05119 0.04350 2.12156 D1 -1.95287 0.00542 0.01649 0.02777 0.04339 -1.90948 D2 0.08247 -0.00502 -0.01606 0.02934 0.01358 0.09604 D3 1.35568 0.01657 0.05077 -0.03029 0.01914 1.37482 D4 -2.89217 0.00612 0.01822 -0.02871 -0.01067 -2.90284 D5 2.48474 -0.00368 -0.01015 0.07144 0.06044 2.54518 D6 -0.57600 -0.00060 -0.00255 0.09837 0.09621 -0.47979 D7 -0.82327 -0.01467 -0.04442 0.12432 0.08044 -0.74283 D8 2.39917 -0.01159 -0.03682 0.15125 0.11622 2.51539 D9 0.14137 0.00317 0.00914 -0.04927 -0.03800 0.10338 D10 -3.08899 -0.00243 -0.00525 -0.04981 -0.05326 3.14093 D11 -2.91664 0.00633 0.01707 -0.07523 -0.05680 -2.97344 D12 0.13618 0.00072 0.00268 -0.07578 -0.07206 0.06412 D13 0.82243 0.01467 0.04428 0.12708 0.17087 0.99330 D14 -2.48523 0.00366 0.01000 0.07126 0.08323 -2.40201 D15 -2.39983 0.01158 0.03670 0.15336 0.19004 -2.20979 D16 0.57570 0.00057 0.00242 0.09754 0.10239 0.67809 D17 -1.35518 -0.01663 -0.05067 -0.03356 -0.08118 -1.43636 D18 1.95304 -0.00548 -0.01638 0.02745 0.01451 1.96755 D19 2.89281 -0.00615 -0.01807 -0.03117 -0.04888 2.84392 D20 -0.08217 0.00500 0.01623 0.02985 0.04681 -0.03536 D21 -0.14103 -0.00319 -0.00908 -0.04866 -0.05599 -0.19702 D22 3.08935 0.00241 0.00532 -0.04893 -0.04173 3.04762 D23 2.91679 -0.00633 -0.01703 -0.07527 -0.09133 2.82546 D24 -0.13602 -0.00072 -0.00263 -0.07554 -0.07706 -0.21308 Item Value Threshold Converged? Maximum Force 0.022329 0.000450 NO RMS Force 0.008697 0.000300 NO Maximum Displacement 0.230362 0.001800 NO RMS Displacement 0.071254 0.001200 NO Predicted change in Energy=-8.563804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:14:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.413759 1.849927 -0.964514 2 6 0 0.163207 1.084651 -0.250066 3 6 0 -0.090904 -1.337912 0.044268 4 6 0 1.231192 0.715088 0.695215 5 6 0 -1.214004 0.625242 -0.174918 6 6 0 -1.309583 -0.762333 0.141071 7 6 0 1.034237 -0.363354 -0.221367 8 1 0 2.160320 1.259432 0.705991 9 1 0 -2.047714 1.246425 -0.443511 10 1 0 -2.230792 -1.283803 0.325618 11 1 0 1.790731 -0.638011 -0.942371 12 1 0 0.099550 -2.395352 0.084584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076504 0.000000 3 C 3.381515 2.453572 0.000000 4 C 2.170428 1.473338 2.527148 0.000000 5 C 2.184703 1.453758 2.272305 2.596957 0.000000 6 C 3.319055 2.394461 1.351237 2.990883 1.426306 7 C 2.415755 1.690040 1.512041 1.428969 2.456434 8 H 2.487920 2.221048 3.500297 1.076897 3.544610 9 H 2.587375 2.225256 3.278084 3.511444 1.073817 10 H 4.298645 3.416462 2.158983 4.014660 2.220101 11 H 2.843655 2.468944 2.236933 2.196736 3.348615 12 H 4.384258 3.496635 1.075210 3.365757 3.304051 6 7 8 9 10 6 C 0.000000 7 C 2.405003 0.000000 8 H 4.055477 2.182084 0.000000 9 H 2.218486 3.484130 4.362233 0.000000 10 H 1.074530 3.436107 5.088673 2.650873 0.000000 11 H 3.286526 1.080540 2.540469 4.305069 4.265851 12 H 2.157684 2.257490 4.241505 4.260536 2.593093 11 12 11 H 0.000000 12 H 2.646314 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 7.1249181 4.7874363 3.2148688 Leave Link 202 at Fri Apr 3 09:14:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.3359101105 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:14:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.822D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:14:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:14:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.049889597008 Leave Link 401 at Fri Apr 3 09:14:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:14:29 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.002379 CU -0.001481 UV -0.002922 TOTAL -227.792113 ITN= 1 MaxIt= 64 E= -227.7853306781 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.7943650243 DE=-9.03D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.7969017602 DE=-2.54D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.7975885118 DE=-6.87D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.7978921143 DE=-3.04D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.7980475925 DE=-1.55D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.7981343512 DE=-8.68D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.7981849599 DE=-5.06D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.7982152603 DE=-3.03D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.7982337003 DE=-1.84D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -227.7982450455 DE=-1.13D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -227.7982520802 DE=-7.03D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 13 MaxIt= 64 E= -227.7982564684 DE=-4.39D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 14 MaxIt= 64 E= -227.7982592192 DE=-2.75D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 15 MaxIt= 64 E= -227.7982609509 DE=-1.73D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 16 MaxIt= 64 E= -227.7982620452 DE=-1.09D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 17 MaxIt= 64 E= -227.7982627392 DE=-6.94D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6828891722 ( 135) 0.5495041 ( 93) 0.4446664 ( 165) 0.3498012 ( 124)-0.3009176 ( 40)-0.2680176 ( 115)-0.1561210 ( 74)-0.1455513 ( 175)-0.1441186 ( 170) 0.1319998 ( 110) 0.1300463 ( 149)-0.1241173 ( 130) 0.1208140 ( 75) 0.0885908 ( 169) 0.0832774 ( 143) 0.0617040 ( 107) 0.0577803 ( 156) 0.0559893 ( 146) 0.0553332 ( 24) 0.0552646 ( 151)-0.0545140 ( 134)-0.0521564 ( 29)-0.0520840 ( 163) 0.0494878 ( 8) 0.0484238 ( 116) 0.0480402 ( 54) 0.0454678 ( 92)-0.0435434 ( 65) 0.0403922 ( 147)-0.0396390 ( 157)-0.0369289 ( 27) 0.0347726 ( 140)-0.0343881 ( 15)-0.0339557 ( 109)-0.0324497 ( 114) 0.0323078 ( 19) 0.0317131 ( 158)-0.0316568 ( 3)-0.0306205 ( 155) 0.0305737 ( 95) 0.0296966 ( 1) 0.0291228 ( 173) 0.0288580 ( 125) 0.0279900 ( 94)-0.0273399 ( 97) 0.0272461 ( 120) 0.0267662 ( 148) 0.0253535 ( 168) 0.0247055 ( 16)-0.0245076 ( 131) 0.0244106 ( ( 2) EIGENVALUE -227.7982631809 ( 124) 0.8034097 ( 135) 0.3704708 ( 76)-0.2194327 ( 147) 0.2109188 ( 110)-0.1497717 ( 156)-0.1212835 ( 116)-0.1005144 ( 141) 0.0992922 ( 19)-0.0879900 ( 47)-0.0678914 ( 93) 0.0663392 ( 125)-0.0641155 ( 40)-0.0610811 ( 102)-0.0531979 ( 169) 0.0526034 ( 143) 0.0517110 ( 96) 0.0488285 ( 173) 0.0457604 ( 36) 0.0443932 ( 74)-0.0434718 ( 162)-0.0429232 ( 29)-0.0406110 ( 146) 0.0391288 ( 157) 0.0370361 ( 137)-0.0354446 ( 39)-0.0350012 ( 165) 0.0349474 ( 12) 0.0327174 ( 42) 0.0306153 ( 41)-0.0297402 ( 175)-0.0290471 ( 86)-0.0286224 ( 136)-0.0245887 ( 170) 0.0239986 ( 120) 0.0228917 ( 83)-0.0217382 ( 62)-0.0217297 ( 4)-0.0215213 ( 154) 0.0207675 ( 163) 0.0202699 ( 45) 0.0201931 ( 58)-0.0193768 ( 123)-0.0192698 ( 78) 0.0190833 ( 164)-0.0185451 ( 11) 0.0171717 ( 77) 0.0167925 ( 88)-0.0160569 ( 90)-0.0157606 ( 113) 0.0156235 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.928138D+00 2 0.494097D+00 0.111503D+01 3 -0.561326D-01 0.181496D+00 0.689573D-01 4 0.288292D+00 0.258442D+00 0.126408D-01 0.182109D+01 5 0.400161D-01 -0.140393D+00 -0.172311D-01 0.102603D+00 0.128184D+00 6 -0.637447D-01 0.134013D-01 -0.733827D-02 -0.280725D-01 -0.439437D-02 6 6 0.193860D+01 Density Matrix for State 1 1 2 3 4 5 1 0.750942D+00 2 -0.494067D+00 0.141814D+01 3 0.561311D-01 -0.181484D+00 0.969703D-01 4 -0.288289D+00 -0.258448D+00 -0.126440D-01 0.150576D+01 5 -0.400157D-01 0.140399D+00 0.172297D-01 -0.102604D+00 0.312212D+00 6 0.637353D-01 -0.134063D-01 0.734377D-02 0.280640D-01 0.439183D-02 6 6 0.191598D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.839540D+00 2 0.148123D-04 0.126658D+01 3 -0.749228D-06 0.642160D-05 0.829638D-01 4 0.183272D-05 -0.339014D-05 -0.160488D-05 0.166343D+01 5 0.201842D-06 0.315194D-05 -0.732648D-06 -0.607110D-06 0.220198D+00 6 -0.469421D-05 -0.247657D-05 0.275027D-05 -0.423526D-05 -0.126895D-05 6 6 0.192729D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:14:35 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:14:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:14:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.1153740 Derivative Coupling 0.0002411620 -0.0040483986 -0.0054858379 0.0688560739 -0.0107390061 -0.0062006081 0.0761349249 -0.0258370329 -0.0016707079 -0.0095865840 0.0255805254 0.0174323240 -0.0384019542 -0.0896699932 0.0195114682 -0.0630599185 0.1021759869 -0.0129210078 -0.0247198124 -0.0061265995 -0.0177462964 -0.0023351763 0.0022674165 0.0017951363 -0.0019261594 0.0040936978 0.0112918591 -0.0000793125 0.0000045766 -0.0023627340 -0.0026830150 0.0033951812 0.0012509727 -0.0024402284 -0.0010963542 -0.0048945684 Unscaled Gradient Difference -0.0028298759 0.0135656394 0.0045925460 -0.0566068351 0.0540568316 0.0350012754 0.1263948643 -0.0259492279 -0.0211348452 -0.0114342013 0.0218812854 -0.0561179843 0.0117496684 -0.0124650898 -0.0054501048 -0.0785703194 0.0761443734 0.0118750078 -0.0033804986 -0.1229948482 0.0369664539 -0.0008603317 0.0029781364 -0.0006093670 0.0054863909 -0.0010668977 -0.0017750244 -0.0007568155 -0.0006019194 0.0023951642 0.0121361781 -0.0086516808 0.0125126544 -0.0013282243 0.0031033974 -0.0182557759 Gradient of iOther State 0.0030256696 -0.0180056840 -0.0006493421 0.0299161923 -0.0370929516 -0.0028833990 -0.1586008453 0.0528023286 0.0159042693 0.0014585649 -0.0339695066 0.0009675592 0.0137264317 -0.0002586994 -0.0091374411 0.1020999076 -0.0833182797 -0.0074472326 0.0224809884 0.1162208098 0.0005697765 -0.0053064675 -0.0076599046 -0.0018250786 -0.0003709512 -0.0031573496 0.0030621023 0.0052855175 0.0027444234 -0.0019018721 -0.0131280955 0.0090199182 -0.0081142495 -0.0005869123 0.0026748954 0.0114549078 Gradient of iVec State. 0.0001957937 -0.0044400446 0.0039432039 -0.0266906429 0.0169638801 0.0321178764 -0.0322059810 0.0268531008 -0.0052305760 -0.0099756363 -0.0120882211 -0.0551504252 0.0254761002 -0.0127237892 -0.0145875459 0.0235295882 -0.0071739064 0.0044277752 0.0191004898 -0.0067740384 0.0375362303 -0.0061667992 -0.0046817683 -0.0024344456 0.0051154397 -0.0042242473 0.0012870779 0.0045287020 0.0021425041 0.0004932921 -0.0009919174 0.0003682375 0.0043984049 -0.0019151366 0.0057782929 -0.0068008681 The angle between DerCp and UGrDif has cos= 0.395 and it is: 1.165 rad or : 66.76 degrees. The length**2 of DerCp is:0.0381 and GrDif is:0.0581 But the length of DerCp is:0.1952 and GrDif is:0.2411 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1952) and UGrDif(L=0.2411) is 66.76 degs Angle of Force (L=0.1042) and UGrDif(L=0.2411) is 84.63 degs Angle of Force (L=0.1042) and DerCp (L=0.1952) is 119.46 degs Angle of UGrDif(L=0.2411) and DerCp (L=0.1952) is 66.76 degs Angle of UGrDif(L=0.2411) and Force (L=0.0846) is 90.00 degs Angle of Dercpl(L=0.1952) and Force (L=0.0846) is 90.00 degs Projected Gradient of iVec State. 0.0006929828 -0.0077897670 0.0014342549 0.0046480292 0.0054176682 0.0248933263 -0.0253770679 0.0220411520 -0.0026772764 -0.0114951850 -0.0067630867 -0.0410645159 0.0109161239 -0.0408476221 -0.0072663509 0.0140283016 0.0157532986 -0.0016374105 0.0113392226 0.0092864393 0.0261649241 -0.0068203284 -0.0043626625 -0.0017449750 0.0036641950 -0.0026994639 0.0053210345 0.0046136224 0.0022326481 -0.0006487205 -0.0036750157 0.0027762819 0.0029742360 -0.0025348804 0.0049551140 -0.0057485265 Projected Ivec Gradient: RMS= 0.01410 MAX= 0.04106 Leave Link 1003 at Fri Apr 3 09:14:41 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:14:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 156848 TIMES. Leave Link 702 at Fri Apr 3 09:14:44 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:14:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000195794 0.004440045 -0.003943204 2 6 0.026690643 -0.016963880 -0.032117876 3 6 0.032205981 -0.026853101 0.005230576 4 6 0.009975636 0.012088221 0.055150425 5 6 -0.025476100 0.012723789 0.014587546 6 6 -0.023529588 0.007173906 -0.004427775 7 6 -0.019100490 0.006774038 -0.037536230 8 1 0.006166799 0.004681768 0.002434446 9 1 -0.005115440 0.004224247 -0.001287078 10 1 -0.004528702 -0.002142504 -0.000493292 11 1 0.000991917 -0.000368237 -0.004398405 12 1 0.001915137 -0.005778293 0.006800868 ------------------------------------------------------------------- Cartesian Forces: Max 0.055150425 RMS 0.017359502 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.929792D-01 2 0.766226D-01 0.269960D+00 3 -0.603119D-01 -0.217797D+00 0.239978D+00 4 -0.879614D-01 -0.654875D-01 0.769061D-01 0.647828D+00 5 -0.738628D-01 -0.260421D+00 0.213999D+00 0.156883D+00 0.555639D+00 6 0.658559D-01 0.204704D+00 -0.239926D+00 0.104213D+00 -0.346504D+00 7 -0.273418D-02 0.305420D-02 0.570440D-02 -0.397423D-01 -0.148936D-02 8 -0.123102D-03 0.919608D-04 -0.249016D-02 0.460994D-02 -0.264702D-01 9 -0.699629D-03 0.289135D-03 0.535023D-04 0.718803D-02 0.180819D-01 10 -0.715741D-03 0.246163D-02 0.659327D-02 -0.228275D+00 0.568299D-01 11 0.256019D-01 0.425801D-02 0.279018D-01 -0.493003D-01 -0.629831D-01 12 -0.186944D-01 -0.973888D-02 -0.180152D-01 -0.184731D+00 0.103657D+00 13 -0.749421D-03 -0.399207D-02 -0.119581D-01 -0.298601D+00 -0.110650D+00 14 -0.294597D-01 -0.932528D-02 -0.105109D-01 -0.259476D-01 -0.134362D+00 15 0.222931D-01 0.267665D-02 0.320527D-02 -0.289859D-01 0.410636D-01 16 -0.621626D-02 0.132863D-02 -0.243497D-02 0.425091D-02 -0.194485D-01 17 -0.739316D-04 0.425113D-02 0.338877D-02 -0.754913D-01 -0.130086D-01 18 0.571125D-03 0.436920D-03 0.210966D-03 0.216717D-01 -0.487427D-02 19 -0.199371D-02 -0.123209D-01 -0.144423D-01 0.212608D-01 -0.604041D-02 20 0.340282D-02 -0.134025D-01 -0.149895D-01 0.625179D-01 -0.797547D-01 21 -0.999065D-02 0.188278D-01 0.824975D-02 0.472390D-01 -0.175329D-01 22 0.195924D-02 0.634870D-04 0.184170D-02 -0.687689D-02 -0.148804D-01 23 -0.846035D-03 0.129722D-02 -0.101828D-02 0.178070D-01 0.137311D-01 24 0.339513D-03 0.160795D-02 0.370947D-02 -0.270471D-01 -0.735158D-02 25 0.216318D-02 0.397058D-03 -0.126941D-03 -0.107371D-01 0.194487D-01 26 0.881746D-03 0.734187D-03 0.679803D-04 -0.219455D-01 0.124099D-01 27 0.171622D-03 -0.325998D-03 0.929847D-03 -0.123907D-01 0.102659D-02 28 0.515305D-03 -0.181403D-03 -0.150976D-03 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0.621578D-02 0.268470D-02 -0.666448D-03 28 0.961558D-04 -0.130713D-01 -0.232182D-01 0.427490D-02 0.395120D-03 29 0.217206D-02 0.210005D-01 0.147265D-01 -0.376592D-02 0.139623D-02 30 0.424977D-02 -0.738221D-03 -0.129967D-02 0.196930D-02 0.236713D-02 31 0.136944D-01 -0.116472D-01 0.134254D-01 0.106404D-01 0.133757D-01 32 -0.175522D-01 -0.224121D-01 0.122921D-01 0.168466D-01 0.205733D-01 33 0.145026D-01 -0.399933D-02 -0.381396D-03 0.608556D-03 0.228188D-01 34 0.824479D-03 -0.858224D-01 0.693831D-01 0.666025D-02 -0.835808D-03 35 0.512400D-03 0.758530D-01 -0.481366D+00 0.189987D-01 0.169409D-03 36 -0.122976D-02 0.150891D-01 0.132944D-01 -0.278973D-01 -0.945018D-03 11 12 13 14 15 11 0.541644D+00 12 0.132295D+00 0.476057D+00 13 0.356636D-01 0.219111D-01 0.861670D+00 14 0.201707D-01 0.234294D-01 -0.136402D+00 0.685532D+00 15 -0.227844D-01 0.741667D-02 0.970306D-01 -0.187019D+00 0.125653D+00 16 0.166440D-01 -0.962818D-02 -0.155972D+00 -0.128159D+00 0.193573D-01 17 -0.159140D-01 -0.158988D-01 0.237665D-03 -0.258162D+00 0.668154D-01 18 0.267098D-02 0.769189D-02 -0.394092D-02 0.683972D-01 -0.518203D-01 19 -0.363146D-02 0.242135D-01 -0.629349D-01 -0.684006D-02 0.213815D-01 20 -0.285840D+00 -0.205060D+00 0.100922D-01 0.497461D-02 0.105853D-02 21 -0.250734D+00 -0.228897D+00 -0.307639D-01 -0.190806D-01 0.947902D-03 22 -0.186628D+00 -0.235179D-01 -0.370462D-02 -0.441356D-02 -0.138421D-02 23 -0.174725D+00 -0.124343D-01 0.395180D-02 0.146475D-02 0.286228D-02 24 0.134298D-01 -0.389166D-01 0.576513D-02 0.350078D-02 -0.515112D-02 25 0.113758D-02 0.172043D-02 -0.332969D+00 0.186488D+00 -0.843973D-01 26 -0.267623D-02 -0.477907D-03 0.191682D+00 -0.204762D+00 0.802794D-01 27 -0.572365D-02 -0.613751D-02 -0.801867D-01 0.101754D+00 -0.440948D-01 28 0.813265D-03 0.515771D-03 0.713106D-02 0.795629D-02 -0.202672D-02 29 -0.847474D-03 0.115768D-03 -0.316654D-01 -0.447197D-02 0.138474D-02 30 0.230021D-02 -0.594396D-03 0.229014D-02 -0.702637D-02 0.115715D-03 31 -0.677575D-03 -0.159909D-01 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-0.225757D-03 0.529043D-03 -0.256448D-03 -0.197950D+00 27 0.453883D-02 0.263052D-03 -0.590432D-03 -0.189674D-03 0.912305D-01 28 0.141332D-02 0.802709D-04 -0.125264D-03 0.426347D-04 0.701126D-03 29 0.197358D-02 -0.140153D-03 0.431168D-03 0.470977D-04 0.670400D-03 30 0.963697D-02 0.616986D-04 0.358645D-03 0.757835D-03 0.206362D-03 31 0.197121D+00 0.118430D-02 0.155610D-02 0.696738D-03 0.164367D-03 32 -0.686999D-01 0.120640D-04 0.204307D-02 0.344753D-03 0.260435D-03 33 -0.241523D+00 0.125127D-03 0.312684D-02 0.197070D-02 -0.221016D-03 34 -0.254447D-02 0.801725D-04 -0.243948D-03 -0.591669D-04 0.979291D-03 35 -0.178223D-02 0.990577D-05 -0.643924D-04 0.152189D-03 0.221141D-03 36 -0.239454D-02 -0.366983D-03 0.500872D-03 -0.143992D-03 -0.680689D-03 26 27 28 29 30 26 0.210420D+00 27 -0.808981D-01 0.370377D-01 28 -0.248987D-03 0.628932D-04 0.388863D+00 29 0.189541D-02 -0.820642D-03 0.182159D+00 0.168043D+00 30 -0.820065D-03 -0.155880D-02 -0.685693D-01 -0.429431D-01 0.411882D-01 31 0.288419D-03 0.687722D-03 -0.763635D-03 0.368434D-03 -0.480813D-03 32 0.810225D-04 -0.146185D-02 -0.870763D-03 0.992763D-03 -0.141135D-02 33 -0.465096D-03 -0.156728D-03 -0.160953D-03 -0.287253D-03 0.521483D-03 34 0.178139D-02 0.149271D-03 0.195934D-02 -0.115186D-02 -0.869459D-03 35 -0.895111D-04 0.276572D-05 0.209220D-03 0.109763D-02 -0.499126D-03 36 -0.217777D-03 0.182783D-02 -0.753517D-03 -0.816695D-03 -0.579526D-02 31 32 33 34 35 31 0.267908D+00 32 -0.648632D-01 0.862211D-01 33 -0.206536D+00 0.819418D-01 0.239791D+00 34 0.117197D-02 0.117044D-02 -0.924523D-04 0.800532D-01 35 0.505630D-03 0.111303D-02 0.122551D-04 -0.777905D-01 0.490598D+00 36 -0.608279D-03 0.597139D-03 0.532526D-03 -0.444202D-02 -0.203495D-01 36 36 0.183857D-01 Leave Link 716 at Fri Apr 3 09:14:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033407971 RMS 0.009563651 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 7.80D-01 RLast= 4.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.00498 0.00899 0.01625 0.01911 0.02383 Eigenvalues --- 0.03059 0.03272 0.03468 0.06218 0.10801 Eigenvalues --- 0.12690 0.13960 0.14343 0.14537 0.15540 Eigenvalues --- 0.19797 0.22203 0.29530 0.34033 0.37213 Eigenvalues --- 0.45484 0.46879 0.48934 0.49696 0.49832 Eigenvalues --- 0.50607 0.50660 0.51091 0.57489 0.68592 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63159452D-02. Quintic linear search produced a step of 0.22413. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.07376128 RMS(Int)= 0.01275645 Iteration 2 RMS(Cart)= 0.01545598 RMS(Int)= 0.00413997 Iteration 3 RMS(Cart)= 0.00025599 RMS(Int)= 0.00413575 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00413574 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00413574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 0.00573 -0.00066 0.00951 0.00885 2.04315 R2 2.78421 0.01692 0.00900 0.00467 0.01364 2.79784 R3 2.74720 0.02667 -0.00999 0.12518 0.11244 2.85964 R4 2.55347 0.03341 -0.01669 0.06884 0.05573 2.60920 R5 2.85734 0.00848 0.01466 -0.01707 -0.00090 2.85645 R6 2.03185 0.00628 0.00040 0.00649 0.00689 2.03874 R7 2.70036 0.02930 -0.00976 0.10298 0.09042 2.79078 R8 2.03504 0.00771 0.00021 0.01021 0.01042 2.04546 R9 2.69533 0.01057 0.01528 -0.05811 -0.04204 2.65329 R10 2.02922 0.00674 -0.00019 0.00916 0.00897 2.03819 R11 2.03057 0.00484 0.00010 0.00753 0.00762 2.03819 R12 2.04192 0.00372 0.00106 -0.00121 -0.00015 2.04177 A1 2.02129 0.00189 -0.01272 0.06876 0.05007 2.07136 A2 2.07082 -0.00120 -0.00033 0.00809 0.00483 2.07565 A3 2.18251 -0.00199 0.01378 -0.10312 -0.10040 2.08211 A4 1.99233 -0.00686 -0.00009 -0.05412 -0.05782 1.93451 A5 2.18461 0.00302 0.00301 0.00947 0.01447 2.19909 A6 2.10442 0.00375 -0.00265 0.04373 0.04259 2.14701 A7 1.24281 -0.01461 -0.01584 -0.13583 -0.16321 1.07959 A8 2.10022 -0.00212 0.00069 0.02920 0.03489 2.13511 A9 2.10228 0.00017 0.00113 0.03285 0.04100 2.14328 A10 1.96315 -0.00393 -0.00665 -0.03158 -0.04873 1.91442 A11 2.14097 0.00204 0.00557 0.00779 0.01846 2.15943 A12 2.17264 0.00155 0.00033 0.02161 0.02680 2.19944 A13 1.91568 -0.00134 -0.00441 0.01276 0.00423 1.91991 A14 2.18804 0.00091 0.00359 -0.00822 -0.00287 2.18518 A15 2.17441 0.00023 0.00052 -0.00166 0.00096 2.17537 A16 2.06724 -0.00244 -0.01209 -0.01380 -0.03381 2.03343 A17 2.06503 -0.00095 -0.00159 0.02079 0.01896 2.08399 A18 2.12156 0.00080 0.00975 -0.03147 -0.02117 2.10039 D1 -1.90948 0.00337 0.00973 -0.01395 -0.00862 -1.91810 D2 0.09604 -0.00333 0.00304 -0.04493 -0.04435 0.05170 D3 1.37482 0.01421 0.00429 0.20185 0.19942 1.57425 D4 -2.90284 0.00751 -0.00239 0.17088 0.16370 -2.73915 D5 2.54518 -0.00095 0.01355 -0.05043 -0.04087 2.50431 D6 -0.47979 0.00203 0.02156 -0.03199 -0.01465 -0.49443 D7 -0.74283 -0.01184 0.01803 -0.26767 -0.24607 -0.98890 D8 2.51539 -0.00887 0.02605 -0.24923 -0.21984 2.29554 D9 0.10338 -0.00035 -0.00852 -0.01673 -0.02821 0.07517 D10 3.14093 -0.00244 -0.01194 0.01294 -0.00060 3.14033 D11 -2.97344 0.00123 -0.01273 -0.00170 -0.01738 -2.99082 D12 0.06412 -0.00086 -0.01615 0.02797 0.01022 0.07434 D13 0.99330 0.01284 0.03830 0.05099 0.08573 1.07903 D14 -2.40201 0.00196 0.01865 -0.05740 -0.03946 -2.44147 D15 -2.20979 0.01133 0.04259 0.03554 0.07429 -2.13550 D16 0.67809 0.00046 0.02295 -0.07285 -0.05090 0.62718 D17 -1.43636 -0.01732 -0.01819 -0.14395 -0.15909 -1.59545 D18 1.96755 -0.00579 0.00325 -0.03992 -0.03873 1.92882 D19 2.84392 -0.00766 -0.01096 -0.10793 -0.11337 2.73055 D20 -0.03536 0.00387 0.01049 -0.00390 0.00699 -0.02837 D21 -0.19702 -0.00106 -0.01255 0.09930 0.08657 -0.11044 D22 3.04762 0.00096 -0.00935 0.07040 0.05944 3.10706 D23 2.82546 -0.00407 -0.02047 0.07928 0.05877 2.88423 D24 -0.21308 -0.00205 -0.01727 0.05038 0.03163 -0.18146 Item Value Threshold Converged? Maximum Force 0.033408 0.000450 NO RMS Force 0.009564 0.000300 NO Maximum Displacement 0.261348 0.001800 NO RMS Displacement 0.084167 0.001200 NO Predicted change in Energy=-2.145137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:14:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482155 1.734725 -1.090725 2 6 0 0.228491 0.999094 -0.340078 3 6 0 -0.077918 -1.346593 0.029294 4 6 0 1.196096 0.731527 0.748128 5 6 0 -1.223597 0.617916 -0.150093 6 6 0 -1.318487 -0.751557 0.144742 7 6 0 0.986706 -0.316465 -0.271115 8 1 0 2.125058 1.278695 0.844290 9 1 0 -2.048805 1.280664 -0.357687 10 1 0 -2.240050 -1.270992 0.355002 11 1 0 1.766830 -0.551286 -0.980803 12 1 0 0.123521 -2.405729 0.069045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081189 0.000000 3 C 3.326055 2.394278 0.000000 4 C 2.213029 1.480555 2.541342 0.000000 5 C 2.245360 1.513258 2.281240 2.583529 0.000000 6 C 3.309122 2.385994 1.380727 2.981064 1.404062 7 C 2.265769 1.519981 1.511567 1.476817 2.402739 8 H 2.579026 2.253413 3.522706 1.082409 3.555125 9 H 2.673813 2.294704 3.307057 3.471853 1.078563 10 H 4.305213 3.424926 2.187834 3.996465 2.203695 11 H 2.624560 2.276114 2.248534 2.227229 3.316589 12 H 4.314747 3.430921 1.078854 3.384368 3.317405 6 7 8 9 10 6 C 0.000000 7 C 2.382469 0.000000 8 H 4.058237 2.254885 0.000000 9 H 2.217143 3.431129 4.343487 0.000000 10 H 1.078564 3.422733 5.078825 2.656209 0.000000 11 H 3.290310 1.080459 2.609238 4.278246 4.284558 12 H 2.195768 2.286006 4.264051 4.300069 2.637398 11 12 11 H 0.000000 12 H 2.691023 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 7.2246209 4.7162608 3.3046980 Leave Link 202 at Fri Apr 3 09:14:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.8688358090 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:14:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.885D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:14:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:14:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.043839908992 Leave Link 401 at Fri Apr 3 09:14:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:14:56 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.004392 CU -0.002528 UV -0.007112 TOTAL -227.804253 WARNING! : large rotation I J = 20 19 Step scaled by 0.9723272631893591 ITN= 1 MaxIt= 64 E= -227.7902213075 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.8039341629 DE=-1.37D-02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.8096573357 DE=-5.72D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.8112965023 DE=-1.64D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.8117914634 DE=-4.95D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.8119869785 DE=-1.96D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.8120720956 DE=-8.51D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.8121112358 DE=-3.91D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.8121299187 DE=-1.87D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.8121391250 DE=-9.21D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -227.8121437891 DE=-4.66D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 12 MaxIt= 64 E= -227.8121462110 DE=-2.42D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 13 MaxIt= 64 E= -227.8121474959 DE=-1.28D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 14 MaxIt= 64 E= -227.8121481897 DE=-6.94D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6855058148 ( 93) 0.6416524 ( 165) 0.5536145 ( 76)-0.2385007 ( 170) 0.2301958 ( 115)-0.2239312 ( 169) 0.2204917 ( 110) 0.1098417 ( 135) 0.0997964 ( 173) 0.0916897 ( 40)-0.0862890 ( 96) 0.0824913 ( 175)-0.0694386 ( 8) 0.0682163 ( 65) 0.0597159 ( 124)-0.0491930 ( 143) 0.0457305 ( 130) 0.0428114 ( 151)-0.0299195 ( 74)-0.0258667 ( 4)-0.0254595 ( 84) 0.0250700 ( 16)-0.0250146 ( 81) 0.0236903 ( 75) 0.0186306 ( 147)-0.0167849 ( 148) 0.0167634 ( 109)-0.0163099 ( 54) 0.0160426 ( 92)-0.0153535 ( 162) 0.0143408 ( 149)-0.0137203 ( 53)-0.0131882 ( 62) 0.0131482 ( 106) 0.0127243 ( 156) 0.0122671 ( 27) 0.0120397 ( 11)-0.0116399 ( 146) 0.0109235 ( 85)-0.0106492 ( 99) 0.0099536 ( 29)-0.0099097 ( 1) 0.0093383 ( 95) 0.0092813 ( 9) 0.0092629 ( 134)-0.0076219 ( 57)-0.0075908 ( 133) 0.0075563 ( 100)-0.0072854 ( 128)-0.0069427 ( 68) 0.0068785 ( ( 2) EIGENVALUE -227.8121485695 ( 124) 0.6959432 ( 135) 0.4672768 ( 110)-0.4244968 ( 147) 0.2621679 ( 156)-0.1270955 ( 162)-0.0837824 ( 146) 0.0793768 ( 19)-0.0743110 ( 29)-0.0498307 ( 11) 0.0453660 ( 76)-0.0375818 ( 116)-0.0323401 ( 165) 0.0305258 ( 41)-0.0298404 ( 47)-0.0217887 ( 102)-0.0214225 ( 93) 0.0182758 ( 42) 0.0161916 ( 12) 0.0155825 ( 45) 0.0142616 ( 62)-0.0136582 ( 33) 0.0131087 ( 123)-0.0130965 ( 125)-0.0129715 ( 157) 0.0122873 ( 143) 0.0120950 ( 129) 0.0115364 ( 87) 0.0097561 ( 60) 0.0093932 ( 73)-0.0091624 ( 31)-0.0089196 ( 136)-0.0085980 ( 111) 0.0081774 ( 96) 0.0072775 ( 39)-0.0067145 ( 78) 0.0066086 ( 170) 0.0062573 ( 151) 0.0060550 ( 137)-0.0059057 ( 119)-0.0058923 ( 6)-0.0056488 ( 134)-0.0056402 ( 163) 0.0055179 ( 40)-0.0054529 ( 28)-0.0054104 ( 141) 0.0053705 ( 58)-0.0053619 ( 140) 0.0051881 ( 130)-0.0050619 ( 26) 0.0050586 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.961569D+00 2 0.846229D-01 0.103872D+01 3 -0.716738D-02 0.117870D-01 0.273818D-01 4 0.360875D-01 0.871974D-01 0.463235D-03 0.186610D+01 5 0.677660D-01 -0.414045D-01 -0.474134D-04 0.306964D-01 0.133300D+00 6 -0.560325D-02 -0.227116D-02 -0.208743D-03 -0.153727D-01 0.548076D-02 6 6 0.197294D+01 Density Matrix for State 1 1 2 3 4 5 1 0.101162D+01 2 -0.846765D-01 0.110331D+01 3 0.712345D-02 -0.117349D-01 0.275789D-01 4 -0.360225D-01 -0.871619D-01 -0.464230D-03 0.132453D+01 5 -0.677942D-01 0.413845D-01 0.416598D-04 -0.306756D-01 0.559789D+00 6 0.561175D-02 0.227709D-02 0.190500D-03 0.152895D-01 -0.551418D-02 6 6 0.197317D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.986594D+00 2 -0.267639D-04 0.107101D+01 3 -0.219605D-04 0.260774D-04 0.274803D-01 4 0.325000D-04 0.177585D-04 -0.497150D-06 0.159531D+01 5 -0.141109D-04 -0.996463D-05 -0.287683D-05 0.103753D-04 0.346545D+00 6 0.424676D-05 0.296228D-05 -0.912182D-05 -0.415575D-04 -0.167111D-04 6 6 0.197305D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:15:02 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:15:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:15:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.1266428 Derivative Coupling -0.0000191159 -0.0006884966 -0.0010274689 0.0102722708 0.0006945270 -0.0029950352 0.0899969922 -0.0408139839 -0.0033397675 -0.0029461870 0.0049690751 0.0000711809 -0.0096418669 -0.1013567707 0.0155140654 -0.0801499615 0.1377645438 -0.0120485916 -0.0051235771 -0.0048806444 0.0008790277 -0.0007443885 0.0007976905 0.0004550768 -0.0007519452 0.0028260177 0.0071443806 -0.0002146450 -0.0001440631 -0.0013334934 0.0003878370 0.0001937174 0.0008636669 -0.0010654129 0.0006383873 -0.0041830416 Unscaled Gradient Difference -0.0003628795 0.0011962291 0.0003786393 -0.0085637221 0.0029671190 0.0028102152 0.1081647582 -0.0498663631 -0.0111022364 0.0000086859 0.0030328694 -0.0012728565 0.0062882002 0.0719451013 -0.0136692994 -0.1005098608 -0.0153957254 0.0276344562 -0.0081031403 -0.0146442267 0.0042265486 -0.0002615442 0.0005889220 -0.0010486233 0.0017165606 -0.0022504442 -0.0045554714 0.0014152398 0.0009913129 0.0010119496 0.0015241448 -0.0005213409 0.0014296801 -0.0013164426 0.0019565465 -0.0058430020 Gradient of iOther State 0.0022083819 -0.0049352478 -0.0008499317 0.0314236656 -0.0259502530 0.0132788517 -0.1226298058 0.0658467498 0.0082922073 -0.0065255012 -0.0075104213 -0.0095077271 -0.0051719833 -0.0867851534 0.0099460326 0.1116086471 0.0151856993 -0.0222896875 -0.0050796904 0.0421209341 0.0033748544 -0.0011823298 -0.0012587987 -0.0032177475 -0.0005610982 -0.0003929240 0.0010655574 -0.0000938196 0.0001993704 -0.0002654766 -0.0041369144 0.0039728184 -0.0016886053 0.0001404480 -0.0004927738 0.0018616723 Gradient of iVec State. 0.0018455025 -0.0037390187 -0.0004712925 0.0228599435 -0.0229831340 0.0160890669 -0.0144650476 0.0159803868 -0.0028100290 -0.0065168152 -0.0044775519 -0.0107805836 0.0011162170 -0.0148400521 -0.0037232668 0.0110987862 -0.0002100261 0.0053447687 -0.0131828308 0.0274767074 0.0076014031 -0.0014438740 -0.0006698767 -0.0042663709 0.0011554624 -0.0026433682 -0.0034899140 0.0013214201 0.0011906833 0.0007464730 -0.0026127696 0.0034514775 -0.0002589251 -0.0011759945 0.0014637727 -0.0039813297 The angle between DerCp and UGrDif has cos= 0.259 and it is: 1.308 rad or : 74.96 degrees. The length**2 of DerCp is:0.0462 and GrDif is:0.0313 But the length of DerCp is:0.2150 and GrDif is:0.1769 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2150) and UGrDif(L=0.1769) is 74.96 degs Angle of Force (L=0.0586) and UGrDif(L=0.1769) is 117.19 degs Angle of Force (L=0.0586) and DerCp (L=0.2150) is 96.38 degs Angle of UGrDif(L=0.1769) and DerCp (L=0.2150) is 74.96 degs Angle of UGrDif(L=0.1769) and Force (L=0.0521) is 90.00 degs Angle of Dercpl(L=0.2150) and Force (L=0.0521) is 90.00 degs Projected Gradient of iVec State. 0.0017903481 -0.0035555596 -0.0004114525 0.0215348884 -0.0225333362 0.0165230665 0.0017906619 0.0084846630 -0.0044914423 -0.0065090517 -0.0040271001 -0.0109743483 0.0020937732 -0.0036751402 -0.0058363727 -0.0040141001 -0.0028530533 0.0095744802 -0.0144041631 0.0252599057 0.0082423641 -0.0014820287 -0.0005820424 -0.0044268678 0.0014182057 -0.0029918538 -0.0041984507 0.0015371559 0.0013417829 0.0009033125 -0.0023817861 0.0033717549 -0.0000433508 -0.0013739036 0.0017599791 -0.0048609382 Projected Ivec Gradient: RMS= 0.00869 MAX= 0.02526 Leave Link 1003 at Fri Apr 3 09:15:08 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:15:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 159349 TIMES. Leave Link 702 at Fri Apr 3 09:15:11 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:15:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001845502 0.003739019 0.000471292 2 6 -0.022859944 0.022983134 -0.016089067 3 6 0.014465048 -0.015980387 0.002810029 4 6 0.006516815 0.004477552 0.010780584 5 6 -0.001116217 0.014840052 0.003723267 6 6 -0.011098786 0.000210026 -0.005344769 7 6 0.013182831 -0.027476707 -0.007601403 8 1 0.001443874 0.000669877 0.004266371 9 1 -0.001155462 0.002643368 0.003489914 10 1 -0.001321420 -0.001190683 -0.000746473 11 1 0.002612770 -0.003451478 0.000258925 12 1 0.001175995 -0.001463773 0.003981330 ------------------------------------------------------------------- Cartesian Forces: Max 0.027476707 RMS 0.009768603 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.911348D-01 2 0.688254D-01 0.252015D+00 3 -0.656025D-01 -0.207912D+00 0.258521D+00 4 -0.895172D-01 -0.621108D-01 0.721185D-01 0.712419D+00 5 -0.675614D-01 -0.247329D+00 0.201726D+00 0.186951D-01 0.694419D+00 6 0.702369D-01 0.190897D+00 -0.261595D+00 0.660733D-01 -0.312903D+00 7 -0.321356D-02 0.345348D-02 0.352640D-02 -0.228735D-02 0.510686D-02 8 -0.402632D-03 -0.325547D-02 -0.377739D-02 -0.822753D-03 -0.412254D-01 9 -0.108279D-02 0.831720D-03 -0.726079D-04 0.146373D-01 0.187928D-01 10 0.117943D-02 0.558548D-02 0.895932D-02 -0.196333D+00 0.317513D-01 11 0.200611D-01 0.546003D-02 0.268398D-01 -0.955941D-02 -0.684869D-01 12 -0.162636D-01 -0.112544D-01 -0.173430D-01 -0.141153D+00 0.734678D-01 13 0.632298D-03 0.198246D-02 -0.432751D-02 -0.295112D+00 -0.483860D-01 14 -0.275619D-01 -0.456956D-03 -0.282201D-02 -0.472788D-01 -0.113557D+00 15 0.219958D-01 0.303629D-04 0.256729D-02 0.759826D-02 0.273852D-01 16 -0.615150D-02 0.263264D-03 -0.127917D-02 -0.820824D-02 -0.320772D-01 17 0.476433D-03 0.407786D-03 0.445903D-03 -0.341388D-01 -0.158199D-01 18 0.126874D-02 0.564599D-03 0.120404D-03 0.793185D-02 0.376148D-02 19 -0.149074D-02 -0.154918D-01 -0.141287D-01 -0.920941D-01 0.954125D-01 20 0.778807D-02 -0.118492D-01 -0.140153D-01 0.120793D+00 -0.219261D+00 21 -0.113522D-01 0.260350D-01 0.118602D-01 0.869628D-02 0.261386D-02 22 0.177175D-02 0.313655D-03 0.206479D-02 -0.687485D-02 -0.149026D-01 23 -0.682436D-03 0.108277D-02 -0.141126D-02 0.183030D-01 0.100362D-01 24 0.525298D-03 0.177146D-02 0.363500D-02 -0.222335D-01 -0.102540D-01 25 0.208118D-02 0.121178D-03 -0.196180D-03 -0.864588D-02 0.199637D-01 26 0.872381D-03 0.464078D-03 -0.143654D-03 -0.152863D-01 0.110919D-01 27 -0.572498D-04 -0.268436D-03 0.838928D-03 0.517844D-03 -0.441474D-02 28 0.442836D-03 -0.151327D-03 -0.854259D-04 0.607961D-03 0.231219D-02 29 -0.170877D-02 0.122015D-03 -0.952132D-04 0.837439D-03 -0.548057D-02 30 -0.611906D-03 0.384853D-03 0.159085D-03 0.246276D-02 0.264812D-03 31 0.239482D-02 -0.186894D-02 -0.107758D-03 -0.116099D-01 -0.751125D-02 32 -0.323757D-03 0.372869D-02 0.160842D-02 0.114635D-01 -0.354667D-02 33 0.134986D-02 -0.112770D-02 0.160048D-02 -0.213361D-01 -0.402306D-02 34 0.735876D-03 -0.921981D-03 -0.941729D-03 -0.234423D-02 -0.280326D-02 35 0.217460D-03 -0.389940D-03 -0.443316D-03 -0.895113D-03 -0.841008D-03 36 -0.406393D-03 0.480429D-04 -0.292039D-03 0.468703D-02 0.358268D-02 6 7 8 9 10 6 0.619349D+00 7 -0.207824D-02 0.692520D+00 8 -0.120691D-02 -0.920446D-01 0.951314D+00 9 -0.532379D-02 -0.955054D-01 -0.576534D-01 0.111985D+00 10 -0.191567D+00 -0.777697D-02 -0.506818D-02 -0.228951D-01 0.672567D+00 11 0.839384D-01 -0.248550D-01 -0.128815D-01 -0.108939D-01 0.203973D+00 12 -0.241205D+00 0.539460D-03 0.242577D-02 0.125361D-01 0.220178D+00 13 0.330354D-01 0.939814D-02 0.407097D-01 -0.574884D-02 -0.233378D-01 14 0.277739D-01 0.158310D+00 -0.105373D+00 0.158271D-02 -0.135320D-01 15 -0.675850D-01 -0.215252D-01 0.137132D-01 0.101893D-01 -0.223524D-01 16 0.810361D-02 -0.367549D+00 0.104475D+00 0.486437D-01 -0.418478D-02 17 0.162219D-01 -0.107385D-01 -0.131434D+00 -0.271955D-02 0.304298D-02 18 -0.149595D-02 0.592253D-01 -0.678111D-02 -0.412436D-01 -0.141760D-02 19 -0.782624D-03 -0.210455D+00 -0.103678D+00 0.373370D-01 -0.866342D-01 20 0.207752D-01 -0.105325D+00 -0.210618D+00 0.175927D-01 -0.609630D-01 21 -0.663867D-01 0.531507D-01 0.345879D-01 -0.696913D-01 -0.155990D-01 22 0.569205D-02 0.165347D-02 -0.107610D-05 0.142863D-02 -0.370519D+00 23 -0.222852D-02 -0.275448D-02 0.996540D-03 -0.315564D-02 -0.181287D+00 24 0.229793D-02 -0.213307D-02 0.102008D-02 -0.359235D-02 -0.386171D-02 25 -0.762670D-02 -0.124844D-02 -0.372037D-02 0.998028D-03 0.586812D-04 26 -0.501321D-02 -0.580420D-02 -0.350128D-02 0.320545D-02 -0.272146D-03 27 0.551709D-03 -0.803764D-02 0.662867D-02 0.474476D-02 -0.698807D-04 28 0.999855D-03 -0.120990D-01 -0.222289D-01 0.437129D-02 0.437020D-03 29 0.236627D-02 0.199122D-01 0.151300D-01 -0.458330D-02 0.134574D-02 30 0.717724D-02 -0.150865D-02 -0.512534D-03 0.465124D-03 0.275414D-02 31 0.165125D-01 -0.105910D-01 0.106630D-01 0.945525D-02 0.150181D-01 32 -0.213246D-01 -0.220274D-01 0.135213D-01 0.170599D-01 0.150412D-01 33 0.141707D-01 -0.159845D-02 -0.231441D-02 0.140617D-02 0.269372D-01 34 0.140106D-02 -0.883515D-01 0.721195D-01 0.836088D-02 -0.475523D-03 35 0.703842D-03 0.767669D-01 -0.472673D+00 0.199405D-01 0.383440D-03 36 0.438187D-04 0.159448D-01 0.138702D-01 -0.214027D-01 -0.106628D-02 11 12 13 14 15 11 0.467168D+00 12 0.136156D+00 0.510578D+00 13 0.837578D-02 -0.508825D-04 0.816261D+00 14 0.283788D-02 0.876790D-04 -0.159709D+00 0.725025D+00 15 -0.138545D-01 0.135172D-01 0.301698D-01 -0.178254D+00 0.130515D+00 16 0.344787D-02 0.145766D-02 -0.149764D+00 -0.133022D+00 0.250842D-01 17 -0.636372D-02 0.102428D-02 -0.168225D-01 -0.272978D+00 0.760829D-01 18 -0.286143D-03 0.113056D-02 0.113860D-01 0.748240D-01 -0.537860D-01 19 -0.168915D-01 -0.289680D-03 -0.358394D-01 0.216008D-01 0.183181D-01 20 -0.206972D+00 -0.166660D+00 0.143230D-01 -0.908128D-02 0.434083D-02 21 -0.215415D+00 -0.219484D+00 -0.878184D-02 -0.106572D-02 -0.425243D-02 22 -0.183152D+00 -0.508647D-01 -0.106395D-02 -0.266542D-02 -0.118395D-02 23 -0.168221D+00 -0.282547D-01 0.141763D-02 0.207873D-02 0.250965D-02 24 -0.171222D-02 -0.428182D-01 0.164981D-02 -0.109942D-02 -0.393210D-02 25 -0.337583D-04 0.108574D-02 -0.319379D+00 0.194933D+00 -0.581078D-01 26 -0.151930D-02 0.100535D-02 0.191802D+00 -0.221646D+00 0.650715D-01 27 -0.236182D-02 -0.130775D-02 -0.617464D-01 0.840421D-01 -0.338857D-01 28 0.102861D-02 0.104159D-04 0.750457D-02 0.762332D-02 -0.225994D-02 29 -0.665544D-03 -0.270994D-04 -0.328891D-01 -0.475883D-02 0.331935D-02 30 0.187558D-02 -0.953932D-03 0.317480D-02 -0.499092D-02 0.197774D-03 31 -0.380573D-02 -0.160413D-01 -0.182661D-02 0.204664D-02 -0.128148D-03 32 -0.107572D-01 -0.808839D-02 -0.472240D-03 -0.265025D-02 -0.995192D-03 33 -0.641009D-02 -0.145062D-01 -0.747730D-03 0.488792D-02 -0.505670D-03 34 0.141195D-02 0.139185D-02 -0.747375D-02 -0.743749D-03 0.239136D-02 35 0.401708D-03 0.118483D-03 -0.331238D-03 0.559353D-03 0.650274D-03 36 0.212456D-02 -0.143947D-03 0.198747D-02 -0.496671D-02 0.696007D-02 16 17 18 19 20 16 0.942471D+00 17 0.211252D+00 0.608884D+00 18 -0.156500D+00 -0.123709D+00 0.147806D+00 19 -0.439526D-01 -0.141933D-01 0.703505D-02 0.734801D+00 20 -0.114598D-01 0.125861D-01 0.379345D-03 -0.138627D-01 0.743369D+00 21 0.126663D-01 0.592835D-03 -0.362366D-03 -0.235296D+00 0.201247D+00 22 -0.115549D-02 0.212212D-02 -0.108034D-03 0.760879D-02 0.104367D-01 23 0.130637D-02 -0.251454D-02 0.314135D-03 -0.255183D-01 -0.586466D-02 24 -0.966253D-03 -0.192254D-02 0.667332D-03 -0.173934D-01 -0.118996D-01 25 0.118400D-01 -0.917899D-02 0.173040D-02 -0.315619D-02 -0.696212D-03 26 0.324045D-01 -0.129885D-01 0.241933D-02 -0.123977D-02 -0.118103D-03 27 0.980732D-03 -0.177865D-01 0.207892D-02 0.587914D-02 0.175912D-02 28 -0.376209D+00 -0.166178D+00 0.722907D-01 -0.273415D-02 0.285341D-02 29 -0.167647D+00 -0.172206D+00 0.451691D-01 0.412255D-02 -0.180644D-02 30 0.700144D-01 0.480870D-01 -0.565384D-01 0.595613D-03 0.375630D-02 31 -0.970461D-03 -0.213340D-02 0.136585D-02 -0.275560D+00 0.627786D-01 32 -0.186413D-02 -0.569785D-02 0.189144D-02 0.593837D-01 -0.832747D-01 33 -0.129190D-03 -0.348888D-03 -0.333864D-03 0.204424D+00 -0.587688D-01 34 0.383320D-02 0.364901D-01 -0.420853D-02 0.950614D-02 -0.266658D-01 35 -0.707881D-02 -0.187602D-02 0.145293D-02 0.103564D-01 -0.710890D-02 36 -0.807648D-02 0.403175D-02 0.195716D-02 -0.569879D-02 0.149325D-02 21 22 23 24 25 21 0.578753D+00 22 0.389945D-03 0.367276D+00 23 0.519184D-02 0.188495D+00 0.159645D+00 24 0.308423D-02 0.425514D-01 0.240803D-01 0.372650D-01 25 0.613993D-03 -0.217809D-03 0.387478D-03 0.121544D-03 0.316993D+00 26 0.785293D-03 -0.116504D-03 0.349054D-03 -0.778660D-04 -0.203507D+00 27 0.407619D-03 0.388226D-03 -0.572533D-03 -0.253820D-03 0.624867D-01 28 0.167400D-02 0.154396D-03 -0.183524D-03 0.896085D-04 0.815928D-03 29 0.168487D-02 -0.206053D-03 0.450899D-03 0.974948D-04 0.792805D-03 30 0.865219D-02 0.124404D-03 0.162205D-03 0.698948D-03 -0.251340D-04 31 0.195367D+00 0.116320D-02 0.837888D-03 0.154018D-02 -0.258886D-03 32 -0.546094D-01 -0.320976D-03 0.203727D-02 -0.130976D-03 0.619028D-03 33 -0.241697D+00 -0.162560D-03 0.273193D-02 0.322604D-02 -0.774883D-03 34 -0.152941D-02 0.202877D-03 -0.320968D-03 0.109989D-03 0.111737D-02 35 -0.164862D-02 -0.204032D-05 -0.766614D-04 0.127322D-03 0.319297D-03 36 -0.882803D-03 -0.320217D-03 0.632561D-03 -0.277970D-03 -0.305654D-03 26 27 28 29 30 26 0.225689D+00 27 -0.654586D-01 0.279304D-01 28 -0.376884D-03 -0.214127D-03 0.379843D+00 29 0.174146D-02 -0.883316D-03 0.176131D+00 0.165564D+00 30 -0.113466D-02 -0.279081D-02 -0.760080D-01 -0.463346D-01 0.468315D-01 31 -0.182731D-03 -0.477111D-04 -0.598198D-03 0.389108D-03 -0.235145D-03 32 0.520171D-03 -0.611909D-03 -0.102079D-02 0.989126D-03 -0.116366D-02 33 -0.677792D-03 -0.281869D-03 -0.832720D-04 -0.112203D-03 0.266104D-03 34 0.170663D-02 -0.795706D-04 0.183425D-02 -0.108003D-02 -0.737341D-03 35 -0.828475D-04 -0.719826D-04 0.191308D-03 0.919478D-03 -0.394278D-03 36 0.188955D-04 0.196754D-02 -0.785091D-03 -0.601278D-03 -0.416485D-02 31 32 33 34 35 31 0.281647D+00 32 -0.616670D-01 0.839813D-01 33 -0.207520D+00 0.662599D-01 0.235799D+00 34 0.119151D-02 0.118886D-02 -0.359463D-03 0.802238D-01 35 0.453748D-03 0.114870D-02 -0.967615D-04 -0.803813D-01 0.480019D+00 36 -0.161347D-03 0.104506D-03 0.856498D-03 -0.579910D-02 -0.203384D-01 36 36 0.153792D-01 Leave Link 716 at Fri Apr 3 09:15:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027855059 RMS 0.009604359 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 6.47D-01 RLast= 5.76D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00333 0.00842 0.02239 0.02690 0.03252 Eigenvalues --- 0.03392 0.03669 0.04970 0.05590 0.12356 Eigenvalues --- 0.13014 0.13657 0.14250 0.14678 0.17913 Eigenvalues --- 0.19785 0.24796 0.28571 0.34833 0.36057 Eigenvalues --- 0.42212 0.46156 0.48376 0.48714 0.48883 Eigenvalues --- 0.49655 0.49703 0.49779 0.51778 0.93064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.68185828D-03. Quintic linear search produced a step of -0.11873. Iteration 1 RMS(Cart)= 0.05768265 RMS(Int)= 0.00282922 Iteration 2 RMS(Cart)= 0.00302158 RMS(Int)= 0.00079445 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00079444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04315 0.00178 -0.00105 0.00528 0.00423 2.04738 R2 2.79784 0.02523 -0.00162 0.02907 0.02746 2.82531 R3 2.85964 -0.00277 -0.01335 0.01424 0.00130 2.86094 R4 2.60920 0.02567 -0.00662 0.05162 0.04422 2.65342 R5 2.85645 0.00119 0.00011 0.00730 0.00737 2.86382 R6 2.03874 0.00180 -0.00082 0.00424 0.00342 2.04216 R7 2.79078 0.02120 -0.01074 0.04029 0.03037 2.82115 R8 2.04546 0.00196 -0.00124 0.00507 0.00383 2.04929 R9 2.65329 0.01977 0.00499 -0.00176 0.00272 2.65602 R10 2.03819 0.00184 -0.00106 0.00509 0.00402 2.04221 R11 2.03819 0.00156 -0.00091 0.00510 0.00419 2.04238 R12 2.04177 0.00247 0.00002 0.00569 0.00571 2.04748 A1 2.07136 0.00567 -0.00595 0.03004 0.02392 2.09529 A2 2.07565 0.00152 -0.00057 0.00704 0.00587 2.08152 A3 2.08211 -0.00610 0.01192 -0.06317 -0.04977 2.03235 A4 1.93451 -0.00402 0.00687 -0.01689 -0.01002 1.92448 A5 2.19909 0.00303 -0.00172 0.00283 0.00074 2.19983 A6 2.14701 0.00124 -0.00506 0.01667 0.01129 2.15831 A7 1.07959 0.02786 0.01938 0.00698 0.02699 1.10659 A8 2.13511 -0.00128 -0.00414 0.04777 0.04153 2.17664 A9 2.14328 -0.00146 -0.00487 0.04278 0.03547 2.17875 A10 1.91442 -0.00151 0.00579 0.00244 0.00802 1.92244 A11 2.15943 -0.00088 -0.00219 0.00518 0.00136 2.16079 A12 2.19944 0.00268 -0.00318 0.00357 -0.00118 2.19826 A13 1.91991 0.01684 -0.00050 0.02017 0.01849 1.93840 A14 2.18518 -0.00825 0.00034 -0.01221 -0.01275 2.17243 A15 2.17537 -0.00766 -0.00011 -0.00203 -0.00302 2.17236 A16 2.03343 -0.00455 0.00401 -0.01789 -0.01306 2.02037 A17 2.08399 0.00076 -0.00225 0.00334 0.00083 2.08483 A18 2.10039 0.00565 0.00251 -0.00012 0.00216 2.10254 D1 -1.91810 -0.00608 0.00102 -0.04237 -0.04133 -1.95943 D2 0.05170 0.00538 0.00527 -0.00176 0.00442 0.05612 D3 1.57425 -0.00982 -0.02368 0.03765 0.01452 1.58876 D4 -2.73915 0.00164 -0.01944 0.07826 0.06027 -2.67888 D5 2.50431 0.00456 0.00485 -0.01827 -0.01312 2.49119 D6 -0.49443 0.00226 0.00174 -0.09873 -0.09648 -0.59092 D7 -0.98890 0.00914 0.02922 -0.09390 -0.06475 -1.05364 D8 2.29554 0.00684 0.02610 -0.17436 -0.14811 2.14744 D9 0.07517 -0.01110 0.00335 -0.07188 -0.06776 0.00741 D10 3.14033 0.00162 0.00007 0.01120 0.01177 -3.13108 D11 -2.99082 -0.01468 0.00206 -0.11067 -0.10803 -3.09885 D12 0.07434 -0.00196 -0.00121 -0.02759 -0.02850 0.04584 D13 1.07903 -0.01202 -0.01018 0.00575 -0.00424 1.07479 D14 -2.44147 -0.00563 0.00469 -0.03503 -0.03059 -2.47206 D15 -2.13550 -0.00846 -0.00882 0.04253 0.03438 -2.10112 D16 0.62718 -0.00208 0.00604 0.00175 0.00803 0.63522 D17 -1.59545 0.01107 0.01889 -0.01548 0.00312 -1.59233 D18 1.92882 0.00577 0.00460 0.02496 0.03011 1.95893 D19 2.73055 -0.00114 0.01346 -0.06413 -0.05215 2.67840 D20 -0.02837 -0.00643 -0.00083 -0.02368 -0.02516 -0.05353 D21 -0.11044 0.01206 -0.01028 0.10416 0.09474 -0.01571 D22 3.10706 -0.00053 -0.00706 0.02220 0.01573 3.12279 D23 2.88423 0.01406 -0.00698 0.18707 0.18059 3.06482 D24 -0.18146 0.00146 -0.00376 0.10511 0.10158 -0.07987 Item Value Threshold Converged? Maximum Force 0.027855 0.000450 NO RMS Force 0.009604 0.000300 NO Maximum Displacement 0.255010 0.001800 NO RMS Displacement 0.057314 0.001200 NO Predicted change in Energy=-4.465478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:15:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.450231 1.768500 -1.138090 2 6 0 0.220823 1.012129 -0.397083 3 6 0 -0.064349 -1.369113 0.019683 4 6 0 1.178690 0.742285 0.718696 5 6 0 -1.223400 0.628921 -0.153350 6 6 0 -1.323185 -0.751347 0.092295 7 6 0 1.006655 -0.343145 -0.291728 8 1 0 2.098984 1.290179 0.888619 9 1 0 -2.049378 1.322348 -0.222742 10 1 0 -2.246633 -1.268450 0.311243 11 1 0 1.818828 -0.606525 -0.958762 12 1 0 0.132735 -2.425782 0.131220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083427 0.000000 3 C 3.383762 2.434201 0.000000 4 C 2.243083 1.495088 2.547895 0.000000 5 C 2.251531 1.513947 2.316351 2.557998 0.000000 6 C 3.317903 2.394432 1.404128 2.980385 1.405504 7 C 2.342003 1.570159 1.515466 1.492886 2.436638 8 H 2.656073 2.292996 3.536509 1.084437 3.544178 9 H 2.699066 2.297922 3.353069 3.412214 1.080692 10 H 4.312390 3.433819 2.203975 3.992732 2.205192 11 H 2.746991 2.342892 2.255050 2.245647 3.380853 12 H 4.393627 3.479382 1.080663 3.387595 3.354295 6 7 8 9 10 6 C 0.000000 7 C 2.396301 0.000000 8 H 4.063644 2.292193 0.000000 9 H 2.219643 3.481086 4.294772 0.000000 10 H 1.080782 3.435643 5.075858 2.652599 0.000000 11 H 3.316314 1.083480 2.662479 4.384666 4.310340 12 H 2.219223 2.297825 4.271786 4.351481 2.652022 11 12 11 H 0.000000 12 H 2.709366 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9720394 4.7287413 3.2595989 Leave Link 202 at Fri Apr 3 09:15:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1751700310 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:15:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.951D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:15:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:15:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.040986042984 Leave Link 401 at Fri Apr 3 09:15:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:15:23 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001072 CU -0.000461 UV -0.001358 TOTAL -227.814310 ITN= 1 MaxIt= 64 E= -227.8114187352 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.8155792653 DE=-4.16D-03 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.8164884363 DE=-9.09D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.8167624710 DE=-2.74D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.8168507372 DE=-8.83D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.8168833952 DE=-3.27D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.8168965527 DE=-1.32D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.8169022885 DE=-5.74D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.8169049473 DE=-2.66D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.8169062383 DE=-1.29D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 11 MaxIt= 64 E= -227.8169068835 DE=-6.45D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6936292398 ( 93) 0.6876325 ( 165) 0.5907655 ( 170) 0.2510537 ( 115)-0.2414874 ( 76)-0.0917869 ( 135) 0.0848020 ( 169) 0.0830694 ( 8) 0.0815807 ( 65) 0.0710148 ( 110) 0.0665176 ( 40)-0.0614295 ( 175)-0.0494368 ( 130) 0.0386684 ( 173) 0.0352354 ( 96) 0.0321461 ( 84) 0.0304518 ( 16)-0.0300552 ( 151)-0.0277906 ( 74)-0.0277001 ( 109)-0.0191623 ( 75) 0.0188900 ( 148) 0.0178576 ( 62) 0.0166447 ( 92)-0.0164087 ( 106) 0.0156560 ( 85)-0.0146445 ( 53)-0.0140167 ( 149)-0.0137267 ( 27) 0.0135603 ( 54) 0.0132457 ( 143) 0.0129785 ( 4)-0.0109153 ( 146) 0.0107210 ( 81) 0.0099797 ( 95) 0.0098220 ( 107)-0.0094400 ( 29)-0.0093433 ( 128)-0.0090737 ( 88)-0.0084903 ( 124)-0.0084257 ( 87) 0.0081935 ( 11)-0.0079121 ( 46)-0.0074307 ( 1) 0.0073901 ( 134)-0.0071753 ( 114) 0.0071375 ( 97) 0.0069157 ( 127)-0.0064586 ( 162) 0.0063988 ( 80)-0.0063699 ( ( 2) EIGENVALUE -227.8169072104 ( 124) 0.9030933 ( 147) 0.2648400 ( 135) 0.1841227 ( 110)-0.1729010 ( 156)-0.1685438 ( 19)-0.1074659 ( 162)-0.0341001 ( 41)-0.0336328 ( 116)-0.0325700 ( 146) 0.0325521 ( 47)-0.0311290 ( 102)-0.0255097 ( 29)-0.0218861 ( 45) 0.0210691 ( 11) 0.0205867 ( 42) 0.0175851 ( 12) 0.0173630 ( 125)-0.0168302 ( 76)-0.0166538 ( 169)-0.0166250 ( 143) 0.0152273 ( 123)-0.0143294 ( 157) 0.0138483 ( 129) 0.0133408 ( 73)-0.0096840 ( 78) 0.0073916 ( 119)-0.0071065 ( 137)-0.0069515 ( 39)-0.0066907 ( 62)-0.0062571 ( 33) 0.0059572 ( 26) 0.0058252 ( 141) 0.0056287 ( 120) 0.0054338 ( 58)-0.0053840 ( 138) 0.0050178 ( 86)-0.0048271 ( 154) 0.0047127 ( 164)-0.0046503 ( 165) 0.0045885 ( 145)-0.0043653 ( 60) 0.0042621 ( 52)-0.0041761 ( 64) 0.0040950 ( 31)-0.0040728 ( 87) 0.0039366 ( 122) 0.0035965 ( 136)-0.0034054 ( 34)-0.0033370 ( 111) 0.0032768 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.995052D+00 2 0.294116D-01 0.100425D+01 3 -0.246935D-02 0.136696D-01 0.336401D-01 4 0.422476D-01 0.124086D-01 0.142103D-03 0.186326D+01 5 0.458120D-01 0.768825D-03 -0.349834D-04 0.341857D-01 0.136755D+00 6 -0.477703D-02 -0.123525D-02 -0.600489D-04 -0.137489D-01 0.455329D-02 6 6 0.196704D+01 Density Matrix for State 1 1 2 3 4 5 1 0.999755D+00 2 -0.295918D-01 0.112405D+01 3 0.244362D-02 -0.136603D-01 0.338234D-01 4 -0.421775D-01 -0.123920D-01 -0.145432D-03 0.131250D+01 5 -0.457861D-01 -0.775963D-03 0.330660D-04 -0.341796D-01 0.562506D+00 6 0.473326D-02 0.124500D-02 0.298614D-04 0.137244D-01 -0.457148D-02 6 6 0.196737D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.997403D+00 2 -0.901102D-04 0.106415D+01 3 -0.128641D-04 0.465593D-05 0.337317D-01 4 0.350867D-04 0.833447D-05 -0.166424D-05 0.158788D+01 5 0.129844D-04 -0.356922D-05 -0.958734D-06 0.304949D-05 0.349631D+00 6 -0.218858D-04 0.487839D-05 -0.150937D-04 -0.122601D-04 -0.909448D-05 6 6 0.196721D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:15:29 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:15:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:15:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.1232780 Derivative Coupling -0.0001946741 -0.0004833742 -0.0008237310 0.0079097631 0.0013550646 -0.0005824411 0.0890805763 -0.0426372337 -0.0042779278 -0.0029050519 0.0048110360 -0.0003251423 -0.0082667730 -0.0977601385 0.0161306364 -0.0796845054 0.1373684999 -0.0117365018 -0.0049047249 -0.0052354104 0.0002335926 -0.0003751583 0.0004686041 0.0001201983 -0.0004271823 0.0013173522 0.0031898017 -0.0000788796 -0.0000067724 -0.0003749280 0.0004041010 0.0001445810 0.0007818297 -0.0005574908 0.0006577915 -0.0023353868 Unscaled Gradient Difference -0.0001251027 0.0012993505 0.0007423676 -0.0113887388 0.0017847942 0.0023004455 0.0885205109 -0.0412419505 -0.0061557055 0.0003477841 0.0008106126 -0.0011830873 0.0089353450 0.0917931387 -0.0155432591 -0.0835689911 -0.0428023507 0.0228550137 -0.0056025911 -0.0116153616 0.0033610936 -0.0000241240 0.0000926465 -0.0011484276 0.0013596408 -0.0020276904 -0.0030913730 0.0012383658 0.0007046890 -0.0002217889 0.0011597534 -0.0005646572 0.0011122574 -0.0008518525 0.0017667788 -0.0030275364 Gradient of iOther State -0.0001609635 -0.0010884753 -0.0005670331 0.0115031104 -0.0014875112 -0.0027161526 -0.0880096084 0.0421368132 0.0067409572 -0.0002591932 -0.0011502118 0.0026654247 -0.0077192514 -0.0916581728 0.0160358799 0.0825035410 0.0426086193 -0.0217698222 0.0059737076 0.0113887949 -0.0040235121 0.0000610486 -0.0000270801 0.0004278888 -0.0019458796 0.0014590049 0.0019297519 -0.0012057741 -0.0006854737 0.0001584679 -0.0011366528 0.0005352712 -0.0010194386 0.0003959155 -0.0020315786 0.0021375883 Gradient of iVec State. -0.0002860663 0.0002108752 0.0001753345 0.0001143716 0.0002972830 -0.0004157071 0.0005109026 0.0008948627 0.0005852517 0.0000885910 -0.0003395992 0.0014823374 0.0012160937 0.0001349659 0.0004926208 -0.0010654501 -0.0001937313 0.0010851916 0.0003711165 -0.0002265668 -0.0006624185 0.0000369246 0.0000655664 -0.0007205388 -0.0005862389 -0.0005686855 -0.0011616212 0.0000325917 0.0000192152 -0.0000633210 0.0000231006 -0.0000293860 0.0000928187 -0.0004559370 -0.0002647998 -0.0008899481 The angle between DerCp and UGrDif has cos= 0.025 and it is: 1.546 rad or : 88.58 degrees. The length**2 of DerCp is:0.0452 and GrDif is:0.0280 But the length of DerCp is:0.2126 and GrDif is:0.1674 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2126) and UGrDif(L=0.1674) is 88.58 degs Angle of Force (L=0.0035) and UGrDif(L=0.1674) is 75.81 degs Angle of Force (L=0.0035) and DerCp (L=0.2126) is 87.61 degs Angle of UGrDif(L=0.1674) and DerCp (L=0.2126) is 88.58 degs Angle of UGrDif(L=0.1674) and Force (L=0.0034) is 90.00 degs Angle of Dercpl(L=0.2126) and Force (L=0.0034) is 90.00 degs Projected Gradient of iVec State. -0.0002853055 0.0002044558 0.0001719908 0.0001684642 0.0002872708 -0.0004272341 0.0000013846 0.0011329196 0.0006195496 0.0000885149 -0.0003466287 0.0014886351 0.0011748731 -0.0002809005 0.0005632894 -0.0005870437 -0.0000541182 0.0009741905 0.0004029308 -0.0001635276 -0.0006799019 0.0000372710 0.0000648111 -0.0007146834 -0.0005930026 -0.0005590009 -0.0011475551 0.0000262477 0.0000155827 -0.0000619547 0.0000168765 -0.0000265576 0.0000866163 -0.0004512111 -0.0002743065 -0.0008729426 Projected Ivec Gradient: RMS= 0.00057 MAX= 0.00149 Leave Link 1003 at Fri Apr 3 09:15:35 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:15:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 157326 TIMES. Leave Link 702 at Fri Apr 3 09:15:38 2009, MaxMem= 157286400 cpu: 1.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:15:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000286066 -0.000210875 -0.000175335 2 6 -0.000114372 -0.000297283 0.000415707 3 6 -0.000510903 -0.000894863 -0.000585252 4 6 -0.000088591 0.000339599 -0.001482337 5 6 -0.001216094 -0.000134966 -0.000492621 6 6 0.001065450 0.000193731 -0.001085192 7 6 -0.000371117 0.000226567 0.000662419 8 1 -0.000036925 -0.000065566 0.000720539 9 1 0.000586239 0.000568686 0.001161621 10 1 -0.000032592 -0.000019215 0.000063321 11 1 -0.000023101 0.000029386 -0.000092819 12 1 0.000455937 0.000264800 0.000889948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482337 RMS 0.000589276 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.857275D-01 2 0.646233D-01 0.257011D+00 3 -0.587608D-01 -0.208698D+00 0.250493D+00 4 -0.849416D-01 -0.586414D-01 0.650502D-01 0.675082D+00 5 -0.608657D-01 -0.255725D+00 0.200791D+00 0.486205D-01 0.647078D+00 6 0.621245D-01 0.194497D+00 -0.253013D+00 0.501806D-01 -0.309662D+00 7 -0.270269D-02 0.277032D-02 0.354890D-02 -0.800307D-03 0.281705D-02 8 -0.590212D-03 -0.297753D-02 -0.355857D-02 0.564835D-03 -0.367318D-01 9 -0.105612D-02 0.884898D-03 0.742168D-04 0.147018D-01 0.189239D-01 10 0.141382D-02 0.539844D-02 0.879420D-02 -0.178377D+00 0.299728D-01 11 0.202957D-01 0.470939D-02 0.262237D-01 -0.149493D-01 -0.711171D-01 12 -0.155076D-01 -0.106845D-01 -0.163227D-01 -0.129934D+00 0.717326D-01 13 0.145361D-02 0.245581D-02 -0.359190D-02 -0.298980D+00 -0.503956D-01 14 -0.278728D-01 -0.218138D-04 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-0.167510D-01 -0.271481D+00 0.506997D-01 18 0.000000D+00 0.956021D-03 0.171578D-01 0.608202D-01 -0.496935D-01 19 -0.589819D-02 0.714507D-02 -0.289229D-01 0.201589D-01 0.195696D-01 20 -0.200450D+00 -0.158313D+00 0.140750D-01 -0.956875D-02 0.491002D-02 21 -0.199164D+00 -0.198260D+00 -0.800417D-02 -0.255009D-02 -0.460334D-02 22 -0.179699D+00 -0.751071D-01 -0.580619D-03 -0.195071D-02 -0.116864D-02 23 -0.167688D+00 -0.423622D-01 0.934043D-03 0.192586D-02 0.228176D-02 24 -0.170414D-01 -0.473858D-01 0.785401D-03 -0.177993D-02 -0.364847D-02 25 -0.336999D-03 0.719294D-03 -0.315578D+00 0.202213D+00 -0.135957D-01 26 -0.131912D-02 0.102905D-02 0.198754D+00 -0.239230D+00 0.287969D-01 27 -0.254624D-02 -0.514930D-03 -0.143564D-01 0.368921D-01 -0.193042D-01 28 0.110685D-02 0.225602D-04 0.741289D-02 0.785218D-02 -0.218337D-02 29 -0.707714D-03 0.559925D-04 -0.328618D-01 -0.414066D-02 0.487379D-02 30 0.177616D-02 -0.685325D-03 0.242598D-02 -0.325804D-02 -0.350461D-03 31 -0.379290D-02 -0.146101D-01 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-0.962005D-02 -0.106461D-02 -0.191544D-02 -0.230851D-03 27 -0.345274D-02 -0.623255D-02 0.118496D-02 0.565851D-02 0.204252D-02 28 -0.372369D+00 -0.163265D+00 0.737568D-01 -0.289469D-02 0.283871D-02 29 -0.163384D+00 -0.170469D+00 0.450022D-01 0.407572D-02 -0.181228D-02 30 0.749714D-01 0.470496D-01 -0.568364D-01 0.277260D-03 0.413942D-02 31 -0.104746D-02 -0.229243D-02 0.150805D-02 -0.288925D+00 0.713997D-01 32 -0.179202D-02 -0.549246D-02 0.178387D-02 0.700899D-01 -0.879607D-01 33 -0.358072D-03 -0.112340D-03 -0.188230D-03 0.196774D+00 -0.592176D-01 34 0.527961D-02 0.337808D-01 -0.552536D-02 0.952084D-02 -0.262166D-01 35 -0.675107D-02 -0.206509D-02 0.120798D-02 0.982348D-02 -0.690618D-02 36 -0.391934D-02 0.524425D-04 0.456233D-03 -0.595595D-02 -0.782319D-05 21 22 23 24 25 21 0.533598D+00 22 0.620686D-03 0.355578D+00 23 0.479513D-02 0.183823D+00 0.157937D+00 24 0.212047D-02 0.665477D-01 0.382270D-01 0.426078D-01 25 0.110341D-02 -0.177186D-03 0.239059D-03 0.139668D-03 0.313388D+00 26 0.836027D-03 -0.101942D-03 0.276037D-03 -0.924025D-05 -0.210157D+00 27 0.308707D-03 0.419912D-03 -0.561318D-03 -0.228932D-03 0.160271D-01 28 0.120901D-02 0.174257D-03 -0.209740D-03 0.944306D-04 0.806346D-03 29 0.176904D-02 -0.204212D-03 0.440105D-03 0.711464D-04 0.695675D-03 30 0.764616D-02 0.158084D-03 0.103718D-03 0.632117D-03 -0.426305D-03 31 0.189997D+00 0.103161D-02 0.579431D-03 0.156824D-02 -0.246059D-03 32 -0.582435D-01 -0.435592D-03 0.208425D-02 0.113382D-03 0.660645D-03 33 -0.216775D+00 -0.256038D-03 0.238010D-02 0.332299D-02 -0.949456D-03 34 -0.193019D-04 0.206504D-03 -0.334196D-03 0.145840D-03 0.117093D-02 35 -0.113888D-02 -0.437198D-04 -0.169156D-04 0.976307D-04 0.306656D-03 36 -0.153914D-02 -0.247720D-03 0.615409D-03 -0.329455D-03 -0.335482D-04 26 27 28 29 30 26 0.240063D+00 27 -0.279169D-01 0.149691D-01 28 -0.407729D-03 -0.362208D-03 0.376357D+00 29 0.176207D-02 -0.922874D-03 0.172435D+00 0.163670D+00 30 -0.912185D-03 -0.333579D-02 -0.781812D-01 -0.470925D-01 0.480828D-01 31 -0.163892D-03 -0.810372D-04 -0.619833D-03 0.409524D-03 -0.221318D-03 32 0.590054D-03 -0.535385D-03 -0.103699D-02 0.102711D-02 -0.108113D-02 33 -0.734036D-03 -0.245867D-03 -0.515206D-04 -0.169469D-03 0.292175D-03 34 0.174882D-02 -0.837732D-04 0.176645D-02 -0.981245D-03 -0.510543D-03 35 -0.130760D-04 0.123335D-03 0.116392D-03 0.852902D-03 -0.593641D-03 36 0.129494D-03 0.175322D-02 -0.651797D-03 -0.515582D-03 -0.349727D-02 31 32 33 34 35 31 0.294765D+00 32 -0.701749D-01 0.870408D-01 33 -0.200278D+00 0.680851D-01 0.210945D+00 34 0.113932D-02 0.108508D-02 -0.354587D-03 0.790838D-01 35 0.417001D-03 0.113030D-02 -0.753370D-04 -0.777140D-01 0.472145D+00 36 -0.838136D-04 0.128585D-03 0.807839D-03 0.626531D-03 -0.500441D-01 36 36 0.175812D-01 Leave Link 716 at Fri Apr 3 09:15:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000848049 RMS 0.000339257 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.07D+00 RLast= 3.59D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00460 0.00771 0.01967 0.02390 0.02926 Eigenvalues --- 0.02974 0.03373 0.04540 0.05565 0.12120 Eigenvalues --- 0.12453 0.13172 0.14237 0.14276 0.17013 Eigenvalues --- 0.19503 0.24375 0.26084 0.31198 0.34872 Eigenvalues --- 0.41343 0.43798 0.47188 0.48027 0.48240 Eigenvalues --- 0.48262 0.49185 0.49232 0.49553 0.76565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78459079D-04. Quintic linear search produced a step of 0.07646. Iteration 1 RMS(Cart)= 0.02052075 RMS(Int)= 0.00075118 Iteration 2 RMS(Cart)= 0.00061184 RMS(Int)= 0.00030973 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00030973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04738 0.00003 0.00032 -0.00017 0.00015 2.04753 R2 2.82531 -0.00044 0.00210 -0.00594 -0.00385 2.82145 R3 2.86094 -0.00004 0.00010 0.00167 0.00189 2.86284 R4 2.65342 -0.00016 0.00338 -0.00126 0.00206 2.65548 R5 2.86382 -0.00015 0.00056 -0.00207 -0.00164 2.86217 R6 2.04216 -0.00008 0.00026 -0.00058 -0.00032 2.04184 R7 2.82115 -0.00034 0.00232 -0.00146 0.00086 2.82201 R8 2.04929 0.00005 0.00029 -0.00069 -0.00040 2.04889 R9 2.65602 0.00014 0.00021 -0.00343 -0.00313 2.65289 R10 2.04221 -0.00016 0.00031 -0.00065 -0.00034 2.04187 R11 2.04238 0.00005 0.00032 -0.00004 0.00028 2.04267 R12 2.04748 0.00003 0.00044 -0.00044 0.00000 2.04748 A1 2.09529 -0.00020 0.00183 0.00337 0.00508 2.10037 A2 2.08152 0.00029 0.00045 0.00264 0.00290 2.08442 A3 2.03235 -0.00016 -0.00381 -0.00452 -0.00817 2.02418 A4 1.92448 -0.00037 -0.00077 -0.00250 -0.00350 1.92099 A5 2.19983 0.00055 0.00006 0.00393 0.00358 2.20341 A6 2.15831 -0.00017 0.00086 -0.00003 0.00043 2.15873 A7 1.10659 0.00034 0.00206 -0.00285 -0.00096 1.10563 A8 2.17664 0.00024 0.00318 0.00928 0.01231 2.18895 A9 2.17875 0.00019 0.00271 0.00757 0.01002 2.18877 A10 1.92244 -0.00038 0.00061 -0.00078 -0.00078 1.92165 A11 2.16079 -0.00037 0.00010 -0.00133 -0.00259 2.15820 A12 2.19826 0.00077 -0.00009 0.00634 0.00487 2.20313 A13 1.93840 0.00058 0.00141 0.00047 0.00210 1.94050 A14 2.17243 -0.00030 -0.00097 -0.00013 -0.00137 2.17106 A15 2.17236 -0.00029 -0.00023 -0.00036 -0.00086 2.17150 A16 2.02037 0.00012 -0.00100 0.00573 0.00480 2.02517 A17 2.08483 -0.00013 0.00006 -0.00020 -0.00020 2.08462 A18 2.10254 -0.00005 0.00016 -0.00343 -0.00332 2.09923 D1 -1.95943 -0.00011 -0.00316 0.00771 0.00465 -1.95477 D2 0.05612 0.00026 0.00034 0.01349 0.01389 0.07001 D3 1.58876 0.00004 0.00111 0.00325 0.00457 1.59333 D4 -2.67888 0.00040 0.00461 0.00903 0.01381 -2.66507 D5 2.49119 -0.00003 -0.00100 -0.01099 -0.01206 2.47913 D6 -0.59092 -0.00042 -0.00738 -0.08498 -0.09218 -0.68309 D7 -1.05364 -0.00029 -0.00495 -0.00637 -0.01141 -1.06505 D8 2.14744 -0.00068 -0.01132 -0.08036 -0.09153 2.05591 D9 0.00741 -0.00033 -0.00518 0.01130 0.00619 0.01361 D10 -3.13108 0.00032 0.00090 0.01867 0.01965 -3.11143 D11 -3.09885 -0.00082 -0.00826 -0.03199 -0.04025 -3.13910 D12 0.04584 -0.00017 -0.00218 -0.02461 -0.02679 0.01904 D13 1.07479 -0.00012 -0.00032 -0.01116 -0.01146 1.06333 D14 -2.47206 -0.00025 -0.00234 -0.00658 -0.00892 -2.48098 D15 -2.10112 0.00038 0.00263 0.03099 0.03363 -2.06749 D16 0.63522 0.00024 0.00061 0.03557 0.03617 0.67139 D17 -1.59233 -0.00005 0.00024 -0.00101 -0.00079 -1.59311 D18 1.95893 0.00011 0.00230 -0.00647 -0.00415 1.95478 D19 2.67840 -0.00048 -0.00399 -0.00928 -0.01337 2.66503 D20 -0.05353 -0.00032 -0.00192 -0.01475 -0.01673 -0.07026 D21 -0.01571 0.00050 0.00724 -0.00450 0.00274 -0.01297 D22 3.12279 -0.00015 0.00120 -0.01187 -0.01072 3.11207 D23 3.06482 0.00085 0.01381 0.07112 0.08510 -3.13327 D24 -0.07987 0.00020 0.00777 0.06375 0.07164 -0.00823 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.106811 0.001800 NO RMS Displacement 0.020508 0.001200 NO Predicted change in Energy=-1.424705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:15:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455443 1.756919 -1.160362 2 6 0 0.221863 1.008420 -0.412581 3 6 0 -0.064869 -1.373171 0.005528 4 6 0 1.167140 0.746075 0.712950 5 6 0 -1.223571 0.626427 -0.167905 6 6 0 -1.323591 -0.752452 0.075974 7 6 0 1.005690 -0.344568 -0.294275 8 1 0 2.083165 1.293491 0.904734 9 1 0 -2.038430 1.336006 -0.166219 10 1 0 -2.246246 -1.267136 0.304500 11 1 0 1.825389 -0.605535 -0.953001 12 1 0 0.138017 -2.424477 0.150659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083507 0.000000 3 C 3.380457 2.434955 0.000000 4 C 2.244464 1.493048 2.551372 0.000000 5 C 2.254345 1.514947 2.317554 2.550631 0.000000 6 C 3.315183 2.393280 1.405217 2.975746 1.403848 7 C 2.338617 1.568107 1.514597 1.493343 2.434832 8 H 2.669994 2.298049 3.540297 1.084226 3.539778 9 H 2.717516 2.297158 3.356200 3.375890 1.080510 10 H 4.311595 3.432772 2.204321 3.983849 2.203318 11 H 2.738785 2.338418 2.254134 2.244000 3.380867 12 H 4.393588 3.479807 1.080496 3.380484 3.356102 6 7 8 9 10 6 C 0.000000 7 C 2.393534 0.000000 8 H 4.059398 2.298219 0.000000 9 H 2.220656 3.479569 4.258673 0.000000 10 H 1.080932 3.432893 5.065658 2.653509 0.000000 11 H 3.316090 1.083480 2.669068 4.395191 4.312451 12 H 2.222058 2.297139 4.263275 4.356440 2.654772 11 12 11 H 0.000000 12 H 2.715482 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9634656 4.7379091 3.2660269 Leave Link 202 at Fri Apr 3 09:15:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2539305250 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:15:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.950D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:15:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:15:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.041061157168 Leave Link 401 at Fri Apr 3 09:15:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:15:50 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000153 CU -0.000031 UV -0.000242 TOTAL -227.816578 ITN= 1 MaxIt= 64 E= -227.8161514023 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.8167678448 DE=-6.16D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.8169543769 DE=-1.87D-04 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.8170137636 DE=-5.94D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.8170354215 DE=-2.17D-05 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.8170440479 DE=-8.63D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.8170477351 DE=-3.69D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.8170494111 DE=-1.68D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.8170502108 DE=-8.00D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6931710731 ( 93) 0.6924946 ( 165) 0.6039950 ( 170) 0.2546409 ( 115)-0.2453388 ( 8) 0.0824278 ( 65) 0.0727672 ( 135) 0.0657156 ( 110) 0.0508224 ( 40)-0.0465598 ( 175)-0.0379155 ( 130) 0.0312265 ( 84) 0.0309444 ( 16)-0.0305196 ( 74)-0.0242682 ( 151)-0.0210789 ( 109)-0.0185107 ( 75) 0.0174318 ( 148) 0.0173157 ( 62) 0.0170146 ( 106) 0.0153760 ( 92)-0.0146729 ( 85)-0.0146593 ( 76) 0.0140152 ( 53)-0.0133852 ( 169)-0.0127735 ( 27) 0.0126803 ( 54) 0.0118972 ( 149)-0.0114365 ( 107)-0.0098647 ( 88)-0.0094800 ( 128)-0.0090591 ( 95) 0.0087926 ( 87) 0.0084736 ( 146) 0.0080265 ( 46)-0.0072717 ( 29)-0.0071963 ( 80)-0.0064624 ( 114) 0.0062491 ( 127)-0.0062044 ( 11)-0.0060832 ( 134)-0.0059372 ( 97) 0.0059238 ( 71)-0.0058557 ( 159) 0.0057348 ( 1) 0.0056059 ( 173)-0.0054002 ( 72)-0.0051440 ( 96)-0.0049217 ( 162) 0.0046154 ( 133) 0.0045883 ( ( 2) EIGENVALUE -227.8170506066 ( 124) 0.9372447 ( 147) 0.2648820 ( 156)-0.1750123 ( 19)-0.1117991 ( 41)-0.0336350 ( 47)-0.0308316 ( 116)-0.0307227 ( 135)-0.0282945 ( 110) 0.0265840 ( 102)-0.0252025 ( 45) 0.0218438 ( 42) 0.0174704 ( 12) 0.0163452 ( 125)-0.0159671 ( 169)-0.0151268 ( 143) 0.0142776 ( 129) 0.0140913 ( 123)-0.0139654 ( 157) 0.0131895 ( 76)-0.0115158 ( 73)-0.0094235 ( 78) 0.0070374 ( 119)-0.0069516 ( 137)-0.0065111 ( 39)-0.0059574 ( 26) 0.0055065 ( 120) 0.0052556 ( 162) 0.0052260 ( 146)-0.0050184 ( 138) 0.0049534 ( 58)-0.0049152 ( 86)-0.0045676 ( 141) 0.0045075 ( 164)-0.0043335 ( 154) 0.0043194 ( 145)-0.0043169 ( 64) 0.0039976 ( 52)-0.0039551 ( 122) 0.0035619 ( 29) 0.0033719 ( 11)-0.0031719 ( 34)-0.0031412 ( 172) 0.0030328 ( 152) 0.0027606 ( 83)-0.0024618 ( 50) 0.0024381 ( 57) 0.0021599 ( 96) 0.0021223 ( 173)-0.0019672 ( 30)-0.0019399 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999041D+00 2 -0.458750D-02 0.100019D+01 3 0.348738D-03 0.115964D-01 0.333572D-01 4 0.326727D-01 -0.386798D-02 -0.207224D-04 0.186359D+01 5 0.385195D-01 0.218209D-02 0.100205D-05 0.309698D-01 0.136484D+00 6 -0.394300D-02 0.987459D-04 -0.113969D-04 -0.126991D-01 0.468062D-02 6 6 0.196734D+01 Density Matrix for State 1 1 2 3 4 5 1 0.998737D+00 2 0.438838D-02 0.111342D+01 3 -0.372280D-03 -0.115662D-01 0.333870D-01 4 -0.326012D-01 0.387171D-02 0.145199D-04 0.131641D+01 5 -0.384456D-01 -0.219540D-02 -0.561564D-05 -0.309584D-01 0.570275D+00 6 0.389056D-02 -0.743206D-04 -0.185588D-04 0.126688D-01 -0.470684D-02 6 6 0.196778D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.998889D+00 2 -0.995583D-04 0.105680D+01 3 -0.117711D-04 0.150760D-04 0.333721D-01 4 0.357682D-04 0.186266D-05 -0.310123D-05 0.159000D+01 5 0.369774D-04 -0.665379D-05 -0.230680D-05 0.573452D-05 0.353380D+00 6 -0.262195D-04 0.122126D-04 -0.149779D-04 -0.151528D-04 -0.131057D-04 6 6 0.196756D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:15:55 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:15:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:15:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.1238795 Derivative Coupling -0.0001609365 -0.0003655762 -0.0006336448 0.0062938089 0.0013284860 -0.0003338610 0.0889428599 -0.0435414776 -0.0065716311 -0.0024832768 0.0043222712 -0.0003862506 -0.0073942165 -0.0969736907 0.0189877929 -0.0799300345 0.1379539443 -0.0120217691 -0.0043645557 -0.0048754169 0.0007128881 -0.0001989542 0.0003704897 -0.0000556274 -0.0006823847 0.0008332949 0.0008991824 -0.0000271785 0.0000754615 0.0000717764 0.0003601369 0.0000287285 0.0006741830 -0.0003552683 0.0008434854 -0.0013430389 Unscaled Gradient Difference -0.0000705277 0.0012278361 0.0008031353 -0.0109789824 0.0008309481 0.0023914005 0.0855778968 -0.0403900558 -0.0067188343 0.0007726441 0.0002316823 -0.0008446879 0.0085652480 0.0946863330 -0.0192212728 -0.0822621634 -0.0475290217 0.0235862866 -0.0047117959 -0.0093504968 0.0032548507 0.0000597540 -0.0000795025 -0.0009640710 0.0014043638 -0.0016232657 -0.0011691124 0.0013375375 0.0007427495 -0.0003699060 0.0009378140 -0.0005652684 0.0009191020 -0.0006317889 0.0018180622 -0.0016668906 Gradient of iOther State 0.0000606616 -0.0012421038 -0.0008228326 0.0112022674 -0.0012452615 -0.0023876921 -0.0853780129 0.0405064845 0.0067895477 -0.0007850415 -0.0002251539 0.0009886822 -0.0085349697 -0.0951735355 0.0191253764 0.0820929731 0.0480176835 -0.0235784604 0.0044569494 0.0096852296 -0.0033586555 -0.0000412888 0.0000702557 0.0009230458 -0.0014137021 0.0016188084 0.0012887894 -0.0013355647 -0.0007510377 0.0003018794 -0.0009412021 0.0005713408 -0.0009134066 0.0006169302 -0.0018327099 0.0016437263 Gradient of iVec State. -0.0000098661 -0.0000142677 -0.0000196973 0.0002232850 -0.0004143134 0.0000037084 0.0001998839 0.0001164286 0.0000707134 -0.0000123973 0.0000065284 0.0001439943 0.0000302782 -0.0004872025 -0.0000958964 -0.0001691903 0.0004886617 0.0000078262 -0.0002548464 0.0003347328 -0.0001038049 0.0000184653 -0.0000092469 -0.0000410252 -0.0000093382 -0.0000044574 0.0001196770 0.0000019727 -0.0000082882 -0.0000680266 -0.0000033881 0.0000060723 0.0000056954 -0.0000148587 -0.0000146478 -0.0000231644 The angle between DerCp and UGrDif has cos=-0.013 and it is: 1.584 rad or : 90.74 degrees. The length**2 of DerCp is:0.0453 and GrDif is:0.0283 But the length of DerCp is:0.2130 and GrDif is:0.1681 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2130) and UGrDif(L=0.1681) is 90.74 degs Angle of Force (L=0.0010) and UGrDif(L=0.1681) is 105.84 degs Angle of Force (L=0.0010) and DerCp (L=0.2130) is 50.00 degs Angle of UGrDif(L=0.1681) and DerCp (L=0.2130) is 90.74 degs Angle of UGrDif(L=0.1681) and Force (L=0.0007) is 90.00 degs Angle of Dercpl(L=0.2130) and Force (L=0.0007) is 90.00 degs Projected Gradient of iVec State. -0.0000094890 -0.0000111961 -0.0000164880 0.0001866169 -0.0004170288 0.0000085405 0.0000658784 0.0001844307 0.0000799829 -0.0000036097 -0.0000062509 0.0001438214 0.0000664419 -0.0000410834 -0.0001843355 -0.0000573118 -0.0000068680 0.0000820395 -0.0002490883 0.0003346422 -0.0001007792 0.0000191659 -0.0000105008 -0.0000423945 -0.0000050211 -0.0000095830 0.0001150758 0.0000041900 -0.0000073324 -0.0000688353 -0.0000029870 0.0000050828 0.0000051113 -0.0000147862 -0.0000143123 -0.0000217388 Projected Ivec Gradient: RMS= 0.00012 MAX= 0.00042 Leave Link 1003 at Fri Apr 3 09:16:01 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:16:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 157386 TIMES. Leave Link 702 at Fri Apr 3 09:16:05 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:16:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009866 0.000014268 0.000019697 2 6 -0.000223285 0.000414313 -0.000003708 3 6 -0.000199884 -0.000116429 -0.000070713 4 6 0.000012397 -0.000006528 -0.000143994 5 6 -0.000030278 0.000487203 0.000095896 6 6 0.000169190 -0.000488662 -0.000007826 7 6 0.000254846 -0.000334733 0.000103805 8 1 -0.000018465 0.000009247 0.000041025 9 1 0.000009338 0.000004457 -0.000119677 10 1 -0.000001973 0.000008288 0.000068027 11 1 0.000003388 -0.000006072 -0.000005695 12 1 0.000014859 0.000014648 0.000023164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488662 RMS 0.000168875 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.861865D-01 2 0.650041D-01 0.252698D+00 3 -0.603208D-01 -0.208246D+00 0.254061D+00 4 -0.855066D-01 -0.590427D-01 0.661380D-01 0.675377D+00 5 -0.615129D-01 -0.251396D+00 0.200373D+00 0.477251D-01 0.644467D+00 6 0.636958D-01 0.193845D+00 -0.256526D+00 0.498910D-01 -0.308252D+00 7 -0.270524D-02 0.264002D-02 0.335061D-02 0.111738D-02 0.278858D-02 8 -0.549303D-03 -0.294936D-02 -0.340699D-02 -0.340534D-03 -0.370358D-01 9 -0.111684D-02 0.935413D-03 0.120391D-03 0.151456D-01 0.194177D-01 10 0.151519D-02 0.553732D-02 0.882137D-02 -0.175615D+00 0.292868D-01 11 0.200915D-01 0.470801D-02 0.261104D-01 -0.150680D-01 -0.706008D-01 12 -0.154461D-01 -0.107760D-01 -0.163382D-01 -0.130825D+00 0.708119D-01 13 0.153819D-02 0.254804D-02 -0.319838D-02 -0.299993D+00 -0.498152D-01 14 -0.273783D-01 0.211104D-03 -0.154721D-02 -0.493380D-01 -0.116126D+00 15 0.212853D-01 -0.378230D-04 0.263482D-02 0.240187D-01 0.234375D-01 16 -0.616857D-02 0.470846D-03 -0.760567D-03 -0.114925D-01 -0.326460D-01 17 0.109457D-02 -0.301923D-03 -0.274157D-03 -0.285740D-01 -0.167048D-01 18 0.168102D-02 0.599455D-03 -0.307809D-04 0.585561D-02 0.621835D-02 19 -0.153722D-02 -0.147720D-01 -0.144182D-01 -0.771029D-01 0.643638D-01 20 0.524217D-02 -0.777179D-02 -0.126177D-01 0.929123D-01 -0.165495D+00 21 -0.109168D-01 0.228857D-01 0.103099D-01 0.558921D-02 0.588050D-02 22 0.163589D-02 0.176603D-03 0.173234D-02 -0.508207D-02 -0.135673D-01 23 -0.727706D-03 0.124332D-02 -0.121202D-02 0.170544D-01 0.920256D-02 24 0.867864D-03 0.160669D-02 0.356070D-02 -0.197026D-01 -0.111229D-01 25 0.172431D-02 -0.253379D-05 -0.173380D-03 -0.960431D-02 0.213700D-01 26 0.710194D-03 0.434200D-03 -0.194049D-03 -0.151618D-01 0.119960D-01 27 0.639342D-04 -0.288511D-04 0.793584D-03 -0.248232D-02 -0.486204D-02 28 0.423852D-03 -0.191396D-03 -0.138232D-03 0.505226D-03 0.217645D-02 29 -0.172852D-02 0.951374D-04 -0.761156D-04 0.100849D-02 -0.563104D-02 30 -0.842193D-03 0.318226D-03 0.150908D-03 0.319280D-02 -0.984196D-04 31 0.212925D-02 -0.152629D-02 -0.632904D-04 -0.995694D-02 -0.744318D-02 32 -0.416401D-03 0.336448D-02 0.158928D-02 0.928728D-02 -0.228463D-02 33 0.145630D-02 -0.119712D-02 0.158527D-02 -0.210835D-01 -0.528260D-02 34 0.764493D-03 -0.842023D-03 -0.969464D-03 -0.264703D-02 -0.272608D-02 35 0.170711D-03 -0.336056D-03 -0.499000D-03 -0.462395D-03 -0.392006D-03 36 -0.407399D-03 0.948079D-04 -0.321681D-03 0.426246D-02 0.347886D-02 6 7 8 9 10 6 0.614942D+00 7 -0.576101D-02 0.638896D+00 8 -0.158189D-02 -0.654251D-01 0.915770D+00 9 -0.612100D-02 -0.588005D-01 -0.116122D+00 0.112040D+00 10 -0.179073D+00 -0.625042D-02 -0.665342D-02 -0.242492D-01 0.642494D+00 11 0.754309D-01 -0.242345D-01 -0.149378D-01 -0.101820D-01 0.196450D+00 12 -0.240923D+00 0.989228D-03 0.219884D-02 0.115042D-01 0.233035D+00 13 0.441863D-01 0.745404D-02 0.388256D-01 -0.562364D-02 -0.244586D-01 14 0.273919D-01 0.150793D+00 -0.103365D+00 -0.678244D-02 -0.157293D-01 15 -0.657394D-01 -0.290419D-01 0.163595D-01 0.106760D-01 -0.218150D-01 16 0.905687D-02 -0.315014D+00 0.780895D-01 0.241374D-01 -0.401520D-02 17 0.953415D-02 -0.342826D-01 -0.114492D+00 0.206252D-01 0.200694D-02 18 -0.963383D-03 0.473375D-01 0.219201D-02 -0.430377D-01 -0.138657D-02 19 -0.123337D-02 -0.210511D+00 -0.102742D+00 0.349806D-01 -0.896907D-01 20 0.222313D-01 -0.990234D-01 -0.206137D+00 0.196000D-01 -0.541681D-01 21 -0.668383D-01 0.483827D-01 0.353842D-01 -0.651815D-01 -0.590320D-02 22 0.565771D-02 0.914189D-03 0.988450D-04 0.167799D-02 -0.358946D+00 23 -0.131582D-02 -0.239356D-02 0.461126D-03 -0.276887D-02 -0.175494D+00 24 0.205749D-02 -0.942693D-03 0.109307D-02 -0.337136D-02 -0.391062D-01 25 -0.323661D-02 -0.128715D-02 -0.383689D-02 0.174175D-02 0.955709D-03 26 -0.167394D-02 -0.334393D-02 -0.467731D-02 0.263876D-02 0.578852D-03 27 -0.136577D-02 -0.152419D-03 0.361398D-02 0.540024D-02 0.103659D-02 28 0.141420D-02 -0.120579D-01 -0.213064D-01 0.534133D-02 0.434187D-03 29 0.204999D-02 0.190669D-01 0.149173D-01 -0.520756D-02 0.137219D-02 30 0.806191D-02 -0.413227D-02 -0.196741D-03 0.518144D-04 0.288158D-02 31 0.138518D-01 -0.107842D-01 0.106647D-01 0.832513D-02 0.141046D-01 32 -0.184659D-01 -0.222292D-01 0.138172D-01 0.154092D-01 0.165379D-01 33 0.132058D-01 -0.113826D-02 -0.270830D-02 0.127918D-02 0.274481D-01 34 0.155052D-02 -0.897720D-01 0.731748D-01 -0.155953D-02 -0.527358D-03 35 0.806259D-03 0.756443D-01 -0.461371D+00 0.624363D-01 0.275310D-03 36 0.209572D-03 -0.910119D-04 0.631740D-01 -0.233604D-01 -0.168952D-02 11 12 13 14 15 11 0.465314D+00 12 0.148425D+00 0.492623D+00 13 0.587069D-02 -0.110336D-02 0.803383D+00 14 0.287765D-02 -0.316427D-03 -0.161302D+00 0.757802D+00 15 -0.145135D-01 0.119407D-01 -0.612489D-01 -0.865652D-01 0.109138D+00 16 0.222670D-02 0.105934D-02 -0.149476D+00 -0.131128D+00 0.398905D-01 17 -0.649805D-02 0.136901D-02 -0.185894D-01 -0.277969D+00 0.390530D-01 18 -0.572362D-04 0.892041D-03 0.205693D-01 0.608051D-01 -0.485238D-01 19 -0.436253D-02 0.769719D-02 -0.275587D-01 0.218429D-01 0.201873D-01 20 -0.201448D+00 -0.158339D+00 0.144048D-01 -0.943288D-02 0.517746D-02 21 -0.198798D+00 -0.195486D+00 -0.768881D-02 -0.209860D-02 -0.510438D-02 22 -0.179312D+00 -0.826176D-01 -0.305061D-03 -0.162656D-02 -0.114501D-02 23 -0.167633D+00 -0.467646D-01 0.725032D-03 0.192195D-02 0.219475D-02 24 -0.215405D-01 -0.492596D-01 0.550209D-03 -0.227231D-02 -0.350790D-02 25 -0.359450D-03 0.606183D-03 -0.308795D+00 0.203691D+00 0.813152D-02 26 -0.113562D-02 0.103131D-02 0.201589D+00 -0.249480D+00 0.995031D-02 27 -0.239329D-02 -0.107490D-03 0.101786D-01 0.996795D-02 -0.165069D-01 28 0.112415D-02 -0.369147D-05 0.742730D-02 0.798745D-02 -0.232527D-02 29 -0.702387D-03 0.732492D-04 -0.328818D-01 -0.394132D-02 0.530831D-02 30 0.173532D-02 -0.658243D-03 0.262815D-02 -0.204802D-02 -0.562772D-03 31 -0.379847D-02 -0.143866D-01 -0.188571D-02 0.188523D-02 -0.149206D-03 32 -0.105196D-01 -0.766032D-02 -0.106705D-02 -0.324778D-02 -0.108613D-02 33 -0.628341D-02 -0.136896D-01 -0.131236D-02 0.521725D-02 -0.443006D-03 34 0.137209D-02 0.995184D-03 -0.733114D-02 0.303601D-03 0.221199D-02 35 0.576304D-03 -0.531339D-04 -0.308510D-03 0.748206D-03 0.721826D-03 36 0.206602D-02 -0.498016D-03 0.206291D-02 -0.175193D-02 0.599887D-02 16 17 18 19 20 16 0.885555D+00 17 0.232767D+00 0.589235D+00 18 -0.153256D+00 -0.115738D+00 0.148865D+00 19 -0.433170D-01 -0.142296D-01 0.708892D-02 0.730173D+00 20 -0.976735D-02 0.141856D-01 -0.557199D-03 -0.836208D-02 0.676686D+00 21 0.109932D-01 0.322918D-04 0.216901D-03 -0.233992D+00 0.187010D+00 22 -0.561411D-03 0.101620D-02 -0.279562D-04 0.847168D-02 0.110280D-01 23 0.931296D-03 -0.184291D-02 0.224202D-03 -0.232728D-01 -0.374106D-02 24 -0.147971D-02 -0.538892D-03 0.417595D-03 -0.161521D-01 -0.101308D-01 25 0.113790D-01 -0.960471D-02 0.200896D-04 -0.284662D-02 -0.609389D-03 26 0.294822D-01 -0.828638D-02 -0.322044D-02 -0.235778D-02 -0.344240D-03 27 -0.663966D-02 0.155122D-02 0.556818D-03 0.518046D-02 0.201889D-02 28 -0.371352D+00 -0.162242D+00 0.770192D-01 -0.294667D-02 0.283520D-02 29 -0.161992D+00 -0.169736D+00 0.464252D-01 0.407432D-02 -0.179158D-02 30 0.789093D-01 0.472236D-01 -0.586757D-01 0.152692D-03 0.430506D-02 31 -0.113423D-02 -0.226420D-02 0.158007D-02 -0.292925D+00 0.716387D-01 32 -0.201309D-02 -0.520627D-02 0.168033D-02 0.699476D-01 -0.876298D-01 33 -0.443028D-03 -0.454871D-04 -0.925429D-04 0.196397D+00 -0.578178D-01 34 0.559752D-02 0.329019D-01 -0.648174D-02 0.979105D-02 -0.261307D-01 35 -0.642033D-02 -0.238453D-02 0.142846D-02 0.987003D-02 -0.707967D-02 36 -0.146812D-02 -0.279170D-02 0.375117D-03 -0.588836D-02 -0.879976D-03 21 22 23 24 25 21 0.527168D+00 22 0.753597D-03 0.352666D+00 23 0.457620D-02 0.183016D+00 0.157610D+00 24 0.153643D-02 0.739279D-01 0.425862D-01 0.451054D-01 25 0.136509D-02 -0.156017D-03 0.174552D-03 0.168029D-03 0.306939D+00 26 0.847538D-03 -0.101592D-03 0.255584D-03 0.347980D-04 -0.212559D+00 27 0.322704D-03 0.433767D-03 -0.556309D-03 -0.220304D-03 -0.699739D-02 28 0.128656D-02 0.176146D-03 -0.212228D-03 0.105541D-03 0.777163D-03 29 0.179432D-02 -0.206797D-03 0.440452D-03 0.668112D-04 0.668820D-03 30 0.759429D-02 0.156001D-03 0.920939D-04 0.623589D-03 -0.666758D-03 31 0.189202D+00 0.988041D-03 0.529479D-03 0.157884D-02 -0.276316D-03 32 -0.569134D-01 -0.461796D-03 0.207457D-02 0.123596D-03 0.731198D-03 33 -0.212926D+00 -0.323992D-03 0.234303D-02 0.338760D-02 -0.102615D-02 34 0.927922D-03 0.199053D-03 -0.329772D-03 0.184962D-03 0.118930D-02 35 -0.600732D-03 -0.592981D-04 0.723105D-05 0.941781D-04 0.336382D-03 36 -0.161206D-02 -0.224812D-03 0.601059D-03 -0.329649D-03 0.676202D-04 26 27 28 29 30 26 0.248793D+00 27 -0.811301D-02 0.131123D-01 28 -0.404142D-03 -0.427476D-03 0.375482D+00 29 0.177699D-02 -0.960743D-03 0.171183D+00 0.162721D+00 30 -0.749259D-03 -0.341272D-02 -0.815523D-01 -0.487943D-01 0.499538D-01 31 -0.166454D-03 -0.102041D-03 -0.629233D-03 0.411565D-03 -0.255088D-03 32 0.644422D-03 -0.458737D-03 -0.105019D-02 0.102771D-02 -0.107592D-02 33 -0.738040D-03 -0.258965D-03 -0.568006D-04 -0.165969D-03 0.272656D-03 34 0.173358D-02 -0.920440D-04 0.176062D-02 -0.976288D-03 -0.471851D-03 35 0.229672D-04 0.220957D-03 0.996475D-04 0.823931D-03 -0.711633D-03 36 0.186016D-03 0.168649D-02 -0.663039D-03 -0.513197D-03 -0.339949D-02 31 32 33 34 35 31 0.299272D+00 32 -0.703203D-01 0.868457D-01 33 -0.199549D+00 0.667482D-01 0.206908D+00 34 0.109750D-02 0.105404D-02 -0.368143D-03 0.798780D-01 35 0.389214D-03 0.111404D-02 -0.697545D-04 -0.795350D-01 0.468271D+00 36 -0.329265D-04 0.109773D-03 0.771553D-03 0.407220D-02 -0.637737D-01 36 36 0.204797D-01 Leave Link 716 at Fri Apr 3 09:16:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000566577 RMS 0.000124203 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.01D+00 RLast= 1.91D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00498 0.00764 0.01957 0.02336 0.02899 Eigenvalues --- 0.02911 0.03366 0.04532 0.05554 0.12155 Eigenvalues --- 0.12523 0.13145 0.14178 0.14242 0.17020 Eigenvalues --- 0.19550 0.24499 0.25974 0.31290 0.35000 Eigenvalues --- 0.41351 0.43737 0.47273 0.48067 0.48235 Eigenvalues --- 0.48253 0.49160 0.49274 0.49599 0.76948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.04419700D-06. Quintic linear search produced a step of -0.04467. Iteration 1 RMS(Cart)= 0.00184548 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04753 0.00000 -0.00001 -0.00001 -0.00002 2.04751 R2 2.82145 0.00013 0.00017 0.00002 0.00019 2.82165 R3 2.86284 -0.00005 -0.00008 -0.00020 -0.00029 2.86255 R4 2.65548 -0.00002 -0.00009 -0.00095 -0.00104 2.65444 R5 2.86217 0.00008 0.00007 0.00034 0.00042 2.86259 R6 2.04184 -0.00001 0.00001 -0.00001 0.00001 2.04185 R7 2.82201 0.00019 -0.00004 -0.00036 -0.00040 2.82161 R8 2.04889 0.00000 0.00002 -0.00003 -0.00001 2.04888 R9 2.65289 0.00057 0.00014 0.00152 0.00166 2.65454 R10 2.04187 0.00000 0.00002 -0.00004 -0.00003 2.04184 R11 2.04267 0.00001 -0.00001 0.00005 0.00004 2.04271 R12 2.04748 0.00001 0.00000 0.00003 0.00003 2.04751 A1 2.10037 0.00004 -0.00023 -0.00036 -0.00059 2.09978 A2 2.08442 0.00004 -0.00013 0.00043 0.00030 2.08472 A3 2.02418 -0.00003 0.00036 0.00016 0.00052 2.02470 A4 1.92099 -0.00001 0.00016 0.00022 0.00038 1.92137 A5 2.20341 0.00002 -0.00016 0.00013 -0.00001 2.20339 A6 2.15873 -0.00001 -0.00002 -0.00040 -0.00041 2.15833 A7 1.10563 0.00037 0.00004 0.00074 0.00078 1.10641 A8 2.18895 -0.00006 -0.00055 0.00095 0.00040 2.18935 A9 2.18877 -0.00003 -0.00045 0.00103 0.00058 2.18935 A10 1.92165 -0.00005 0.00004 -0.00037 -0.00031 1.92134 A11 2.15820 -0.00001 0.00012 -0.00001 0.00015 2.15836 A12 2.20313 0.00006 -0.00022 0.00044 0.00027 2.20340 A13 1.94050 0.00018 -0.00009 0.00036 0.00026 1.94076 A14 2.17106 -0.00009 0.00006 0.00002 0.00009 2.17115 A15 2.17150 -0.00010 0.00004 -0.00041 -0.00036 2.17113 A16 2.02517 0.00001 -0.00021 -0.00036 -0.00058 2.02459 A17 2.08462 -0.00001 0.00001 0.00009 0.00010 2.08473 A18 2.09923 0.00004 0.00015 0.00049 0.00064 2.09987 D1 -1.95477 -0.00006 -0.00021 0.00040 0.00019 -1.95459 D2 0.07001 0.00011 -0.00062 0.00188 0.00126 0.07127 D3 1.59333 -0.00018 -0.00020 -0.00028 -0.00050 1.59284 D4 -2.66507 -0.00001 -0.00062 0.00120 0.00057 -2.66449 D5 2.47913 0.00005 0.00054 0.00047 0.00101 2.48014 D6 -0.68309 0.00005 0.00412 0.00364 0.00775 -0.67535 D7 -1.06505 0.00017 0.00051 0.00096 0.00147 -1.06358 D8 2.05591 0.00018 0.00409 0.00412 0.00820 2.06411 D9 0.01361 -0.00008 -0.00028 -0.00005 -0.00033 0.01327 D10 -3.11143 0.00005 -0.00088 0.00149 0.00061 -3.11082 D11 -3.13910 -0.00015 0.00180 -0.00541 -0.00361 3.14047 D12 0.01904 -0.00002 0.00120 -0.00387 -0.00267 0.01637 D13 1.06333 -0.00019 0.00051 -0.00008 0.00043 1.06376 D14 -2.48098 -0.00008 0.00040 0.00059 0.00099 -2.47999 D15 -2.06749 -0.00012 -0.00150 0.00512 0.00361 -2.06388 D16 0.67139 -0.00001 -0.00162 0.00579 0.00417 0.67556 D17 -1.59311 0.00013 0.00004 0.00022 0.00025 -1.59286 D18 1.95478 0.00002 0.00019 -0.00036 -0.00018 1.95461 D19 2.66503 0.00000 0.00060 -0.00115 -0.00055 2.66447 D20 -0.07026 -0.00010 0.00075 -0.00173 -0.00098 -0.07124 D21 -0.01297 0.00008 -0.00012 -0.00026 -0.00038 -0.01335 D22 3.11207 -0.00004 0.00048 -0.00180 -0.00132 3.11075 D23 -3.13327 0.00008 -0.00380 -0.00352 -0.00732 -3.14059 D24 -0.00823 -0.00005 -0.00320 -0.00506 -0.00826 -0.01650 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008739 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-1.788935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:16:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455245 1.758765 -1.158247 2 6 0 0.221508 1.009251 -0.411547 3 6 0 -0.065044 -1.373188 0.005057 4 6 0 1.167859 0.744902 0.712748 5 6 0 -1.223742 0.627081 -0.167001 6 6 0 -1.323281 -0.752821 0.076335 7 6 0 1.005825 -0.344711 -0.295187 8 1 0 2.083859 1.292065 0.905327 9 1 0 -2.039516 1.335579 -0.170844 10 1 0 -2.245753 -1.267450 0.305819 11 1 0 1.824662 -0.605423 -0.955114 12 1 0 0.138378 -2.424051 0.152653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083497 0.000000 3 C 3.381288 2.435506 0.000000 4 C 2.244183 1.493151 2.550919 0.000000 5 C 2.254390 1.514795 2.318030 2.550999 0.000000 6 C 3.315933 2.393595 1.404669 2.975563 1.404724 7 C 2.339363 1.569046 1.514818 1.493132 2.435524 8 H 2.669931 2.298368 3.540035 1.084219 3.540101 9 H 2.716226 2.297098 3.356620 3.378889 1.080496 10 H 4.312407 3.432981 2.203889 3.983453 2.203931 11 H 2.739698 2.339389 2.254414 2.244222 3.381265 12 H 4.394862 3.480345 1.080499 3.378728 3.356629 6 7 8 9 10 6 C 0.000000 7 C 2.393599 0.000000 8 H 4.059235 2.298353 0.000000 9 H 2.221599 3.480364 4.261721 0.000000 10 H 1.080954 3.432989 5.065182 2.654335 0.000000 11 H 3.315894 1.083498 2.669997 4.394819 4.312367 12 H 2.221549 2.297103 4.261565 4.356913 2.654292 11 12 11 H 0.000000 12 H 2.716268 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9604307 4.7381304 3.2653003 Leave Link 202 at Fri Apr 3 09:16:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2340596599 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 3 09:16:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.951D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:16:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:16:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:16:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 09:16:16 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Prepare State Averaged 2nd derivatives MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Swap CI vectors ivec and ivec-1 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV -0.000002 TOTAL -227.817051 ITN= 1 MaxIt= 64 E= -227.8170474782 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.8170518130 DE=-4.33D-06 Acc= 1.00D-06 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.8170526909 DE=-8.78D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6932480918 ( 93) 0.6927750 ( 165) 0.6037804 ( 170) 0.2547228 ( 115)-0.2453859 ( 8) 0.0825992 ( 65) 0.0728675 ( 135) 0.0663620 ( 110) 0.0507859 ( 40)-0.0468529 ( 175)-0.0380564 ( 130) 0.0314129 ( 84) 0.0310082 ( 16)-0.0305825 ( 74)-0.0244895 ( 151)-0.0211731 ( 109)-0.0185884 ( 75) 0.0175070 ( 148) 0.0173579 ( 62) 0.0170475 ( 106) 0.0154386 ( 92)-0.0147838 ( 85)-0.0147161 ( 53)-0.0134421 ( 27) 0.0127445 ( 54) 0.0119592 ( 149)-0.0115611 ( 107)-0.0098874 ( 88)-0.0094599 ( 128)-0.0090887 ( 95) 0.0088581 ( 87) 0.0085101 ( 146) 0.0081406 ( 46)-0.0073131 ( 29)-0.0072809 ( 80)-0.0064783 ( 114) 0.0063056 ( 127)-0.0062357 ( 11)-0.0060893 ( 134)-0.0059877 ( 97) 0.0059820 ( 71)-0.0058827 ( 159) 0.0057437 ( 1) 0.0056506 ( 72)-0.0051620 ( 133) 0.0046144 ( 162) 0.0045633 ( 144)-0.0041817 ( 3)-0.0039101 ( 94)-0.0038123 ( 20)-0.0037657 ( ( 2) EIGENVALUE -227.8170528937 ( 124) 0.9379829 ( 147) 0.2649098 ( 156)-0.1752003 ( 19)-0.1120777 ( 41)-0.0337018 ( 47)-0.0309946 ( 116)-0.0308363 ( 102)-0.0252724 ( 45) 0.0219092 ( 42) 0.0175018 ( 12) 0.0164340 ( 125)-0.0160554 ( 169)-0.0150402 ( 143) 0.0143824 ( 129) 0.0140811 ( 123)-0.0140036 ( 157) 0.0132432 ( 76)-0.0117239 ( 73)-0.0094449 ( 78) 0.0070724 ( 119)-0.0069701 ( 137)-0.0065484 ( 39)-0.0059750 ( 26) 0.0055369 ( 120) 0.0052749 ( 138) 0.0049683 ( 58)-0.0049454 ( 86)-0.0046025 ( 141) 0.0045564 ( 164)-0.0043529 ( 154) 0.0043410 ( 145)-0.0043253 ( 64) 0.0040194 ( 52)-0.0039733 ( 122) 0.0035659 ( 34)-0.0031595 ( 172) 0.0030282 ( 152) 0.0027755 ( 135)-0.0027249 ( 110) 0.0026670 ( 83)-0.0024790 ( 50) 0.0024405 ( 96) 0.0021891 ( 57) 0.0021542 ( 30)-0.0019589 ( 173)-0.0019103 ( 105) 0.0018777 ( 59) 0.0017440 ( 82) 0.0017195 ( 174)-0.0016404 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999142D+00 2 -0.159591D-03 0.100009D+01 3 0.449885D-04 0.116905D-01 0.334879D-01 4 0.331404D-01 0.395829D-04 0.220507D-04 0.186352D+01 5 0.383908D-01 -0.172426D-03 0.934564D-05 0.311686D-01 0.136549D+00 6 -0.395050D-02 -0.411087D-04 0.173078D-04 -0.127251D-01 0.469749D-02 6 6 0.196721D+01 Density Matrix for State 1 1 2 3 4 5 1 0.998639D+00 2 0.409130D-03 0.111416D+01 3 -0.101202D-04 -0.117280D-01 0.335264D-01 4 -0.331641D-01 -0.408756D-04 0.144296D-04 0.131607D+01 5 -0.383851D-01 0.196487D-03 0.335839D-04 -0.311801D-01 0.569961D+00 6 0.393873D-02 -0.693166D-04 0.140092D-04 0.127518D-01 -0.467104D-02 6 6 0.196765D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.998891D+00 2 0.124770D-03 0.105712D+01 3 0.174341D-04 -0.187338D-04 0.335072D-01 4 -0.118486D-04 -0.646312D-06 0.182401D-04 0.158979D+01 5 0.282979D-05 0.120303D-04 0.214648D-04 -0.574565D-05 0.353255D+00 6 -0.588269D-05 -0.552127D-04 0.156585D-04 0.133581D-04 0.132249D-04 6 6 0.196743D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:16:22 2009, MaxMem= 157286400 cpu: 3.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:16:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 09:16:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) State Average second derivatives Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= 0.1238048 Derivative Coupling -0.0001561650 -0.0003735601 -0.0006422140 0.0063944960 0.0013049797 -0.0003764553 0.0888362806 -0.0434892942 -0.0066566597 -0.0025135460 0.0043409310 -0.0003699101 -0.0074149380 -0.0970613117 0.0187541616 -0.0798958653 0.1379218466 -0.0118642582 -0.0043550879 -0.0048292442 0.0006754492 -0.0002118773 0.0003665726 -0.0000323488 -0.0006575673 0.0008712669 0.0010969808 -0.0000363054 0.0000626986 -0.0000054637 0.0003531830 0.0000344252 0.0006714462 -0.0003426074 0.0008506896 -0.0012507279 Unscaled Gradient Difference -0.0000814750 0.0012248886 0.0007890267 -0.0108767936 0.0009066302 0.0024144048 0.0864930786 -0.0408899778 -0.0070596302 0.0007147566 0.0003369032 -0.0008864712 0.0085110521 0.0936478203 -0.0186350735 -0.0830275700 -0.0460180639 0.0233626197 -0.0048332138 -0.0095152893 0.0033060530 0.0000475045 -0.0000569781 -0.0009713115 0.0013859735 -0.0016502295 -0.0013285066 0.0013402137 0.0007503433 -0.0003028066 0.0009570508 -0.0005691383 0.0009418843 -0.0006305776 0.0018330914 -0.0016301889 Gradient of iOther State 0.0000826202 -0.0012251932 -0.0007872996 0.0108705719 -0.0009090577 -0.0024122330 -0.0865076105 0.0408951381 0.0070642036 -0.0007141537 -0.0003419543 0.0008842651 -0.0085086884 -0.0936288912 0.0186216858 0.0830336150 0.0459950173 -0.0233569366 0.0048447248 0.0095266295 -0.0033107308 -0.0000464514 0.0000560032 0.0009728959 -0.0013867802 0.0016499068 0.0013332228 -0.0013410016 -0.0007509930 0.0003000244 -0.0009577618 0.0005683772 -0.0009435977 0.0006309158 -0.0018349826 0.0016345001 Gradient of iVec State. 0.0000011452 -0.0000003045 0.0000017270 -0.0000062217 -0.0000024275 0.0000021719 -0.0000145319 0.0000051602 0.0000045734 0.0000006029 -0.0000050512 -0.0000022060 0.0000023637 0.0000189290 -0.0000133877 0.0000060450 -0.0000230466 0.0000056830 0.0000115110 0.0000113402 -0.0000046778 0.0000010530 -0.0000009749 0.0000015844 -0.0000008067 -0.0000003227 0.0000047162 -0.0000007879 -0.0000006497 -0.0000027822 -0.0000007110 -0.0000007611 -0.0000017134 0.0000003382 -0.0000018913 0.0000043112 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.570 rad or : 89.97 degrees. The length**2 of DerCp is:0.0453 and GrDif is:0.0282 But the length of DerCp is:0.2129 and GrDif is:0.1680 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2129) and UGrDif(L=0.1680) is 89.97 degs Angle of Force (L=0.0000) and UGrDif(L=0.1680) is 81.16 degs Angle of Force (L=0.0000) and DerCp (L=0.2129) is 146.07 degs Angle of UGrDif(L=0.1680) and DerCp (L=0.2129) is 89.97 degs Angle of UGrDif(L=0.1680) and Force (L=0.0000) is 90.00 degs Angle of Dercpl(L=0.2129) and Force (L=0.0000) is 90.00 degs Projected Gradient of iVec State. 0.0000011224 -0.0000004150 0.0000015889 -0.0000047279 -0.0000022454 0.0000020143 -0.0000031065 -0.0000004900 0.0000037400 0.0000001555 -0.0000043402 -0.0000022329 0.0000007925 -0.0000009408 -0.0000095273 -0.0000040248 0.0000017703 0.0000027865 0.0000109742 0.0000109080 -0.0000046949 0.0000010158 -0.0000009115 0.0000016172 -0.0000009708 -0.0000001125 0.0000049514 -0.0000008465 -0.0000006687 -0.0000027713 -0.0000006896 -0.0000007330 -0.0000016384 0.0000003058 -0.0000018213 0.0000041666 Projected Ivec Gradient: RMS= 0.00000 MAX= 0.00001 Leave Link 1003 at Fri Apr 3 09:16:28 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:16:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 157338 TIMES. Leave Link 702 at Fri Apr 3 09:16:31 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:16:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001145 0.000000305 -0.000001727 2 6 0.000006222 0.000002428 -0.000002172 3 6 0.000014532 -0.000005160 -0.000004573 4 6 -0.000000603 0.000005051 0.000002206 5 6 -0.000002364 -0.000018929 0.000013388 6 6 -0.000006045 0.000023047 -0.000005683 7 6 -0.000011511 -0.000011340 0.000004678 8 1 -0.000001053 0.000000975 -0.000001584 9 1 0.000000807 0.000000323 -0.000004716 10 1 0.000000788 0.000000650 0.000002782 11 1 0.000000711 0.000000761 0.000001713 12 1 -0.000000338 0.000001891 -0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023047 RMS 0.000007133 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.862120D-01 2 0.651204D-01 0.253221D+00 3 -0.602626D-01 -0.208275D+00 0.253496D+00 4 -0.855441D-01 -0.591710D-01 0.661218D-01 0.675085D+00 5 -0.616300D-01 -0.251893D+00 0.200401D+00 0.483421D-01 0.644098D+00 6 0.636458D-01 0.193898D+00 -0.255968D+00 0.498749D-01 -0.308453D+00 7 -0.272238D-02 0.265436D-02 0.336215D-02 0.103087D-02 0.288649D-02 8 -0.548825D-03 -0.294444D-02 -0.342088D-02 -0.242963D-03 -0.369506D-01 9 -0.111518D-02 0.933246D-03 0.123434D-03 0.151428D-01 0.193820D-01 10 0.152901D-02 0.551624D-02 0.883522D-02 -0.175858D+00 0.295451D-01 11 0.201352D-01 0.467869D-02 0.261391D-01 -0.149909D-01 -0.707587D-01 12 -0.154460D-01 -0.107354D-01 -0.163347D-01 -0.130950D+00 0.711095D-01 13 0.154211D-02 0.254494D-02 -0.322834D-02 -0.300012D+00 -0.499641D-01 14 -0.274021D-01 0.197156D-03 -0.156558D-02 -0.492088D-01 -0.116112D+00 15 0.212461D-01 -0.380575D-04 0.261569D-02 0.237431D-01 0.236420D-01 16 -0.616000D-02 0.456608D-03 -0.769698D-03 -0.113634D-01 -0.326407D-01 17 0.108735D-02 -0.285010D-03 -0.266108D-03 -0.287096D-01 -0.166876D-01 18 0.167738D-02 0.601206D-03 -0.242074D-04 0.592097D-02 0.621543D-02 19 -0.154298D-02 -0.147347D-01 -0.144336D-01 -0.766414D-01 0.637130D-01 20 0.523005D-02 -0.777204D-02 -0.126266D-01 0.923248D-01 -0.164629D+00 21 -0.108898D-01 0.228296D-01 0.103117D-01 0.583364D-02 0.560638D-02 22 0.163463D-02 0.171764D-03 0.172746D-02 -0.503942D-02 -0.135702D-01 23 -0.732541D-03 0.124261D-02 -0.121505D-02 0.170765D-01 0.923913D-02 24 0.871138D-03 0.160437D-02 0.356671D-02 -0.196879D-01 -0.111012D-01 25 0.173364D-02 0.000000D+00 -0.174137D-03 -0.959050D-02 0.213270D-01 26 0.712547D-03 0.437036D-03 -0.190328D-03 -0.151842D-01 0.119765D-01 27 0.627144D-04 -0.364491D-04 0.797061D-03 -0.241301D-02 -0.486898D-02 28 0.423721D-03 -0.190210D-03 -0.138223D-03 0.511788D-03 0.217397D-02 29 -0.172940D-02 0.947569D-04 -0.745315D-04 0.100494D-02 -0.563401D-02 30 -0.836983D-03 0.319637D-03 0.152532D-03 0.318311D-02 -0.109720D-03 31 0.212776D-02 -0.152583D-02 -0.672473D-04 -0.993100D-02 -0.744274D-02 32 -0.416374D-03 0.336139D-02 0.159505D-02 0.922282D-02 -0.225717D-02 33 0.145133D-02 -0.119228D-02 0.158340D-02 -0.210209D-01 -0.527355D-02 34 0.766590D-03 -0.842986D-03 -0.972765D-03 -0.264778D-02 -0.273997D-02 35 0.173678D-03 -0.338028D-03 -0.501183D-03 -0.463841D-03 -0.392113D-03 36 -0.403962D-03 0.906297D-04 -0.320087D-03 0.425178D-02 0.345009D-02 6 7 8 9 10 6 0.613704D+00 7 -0.567566D-02 0.639979D+00 8 -0.160198D-02 -0.662474D-01 0.915239D+00 9 -0.612987D-02 -0.586827D-01 -0.117233D+00 0.112744D+00 10 -0.178959D+00 -0.627545D-02 -0.664100D-02 -0.242316D-01 0.642784D+00 11 0.757653D-01 -0.242755D-01 -0.148594D-01 -0.101858D-01 0.196181D+00 12 -0.240307D+00 0.953744D-03 0.219104D-02 0.114898D-01 0.233470D+00 13 0.441742D-01 0.750090D-02 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-0.188749D-02 0.187105D-02 -0.143327D-03 32 -0.105311D-01 -0.766952D-02 -0.104999D-02 -0.321571D-02 -0.108101D-02 33 -0.625923D-02 -0.137010D-01 -0.129744D-02 0.519780D-02 -0.442467D-03 34 0.138851D-02 0.999336D-03 -0.733048D-02 0.316868D-03 0.219853D-02 35 0.589687D-03 -0.507896D-04 -0.302661D-03 0.773964D-03 0.750576D-03 36 0.208880D-02 -0.461371D-03 0.210422D-02 -0.160417D-02 0.598325D-02 16 17 18 19 20 16 0.886311D+00 17 0.231982D+00 0.587337D+00 18 -0.153471D+00 -0.115885D+00 0.149105D+00 19 -0.433135D-01 -0.142770D-01 0.709906D-02 0.729119D+00 20 -0.975059D-02 0.140872D-01 -0.585694D-03 -0.746994D-02 0.675556D+00 21 0.109985D-01 0.804526D-04 0.203032D-03 -0.234177D+00 0.187525D+00 22 -0.575870D-03 0.104629D-02 -0.307831D-04 0.844942D-02 0.110078D-01 23 0.924860D-03 -0.183443D-02 0.223341D-03 -0.232693D-01 -0.375990D-02 24 -0.144783D-02 -0.594237D-03 0.422550D-03 -0.161499D-01 -0.101123D-01 25 0.114180D-01 -0.965887D-02 0.336132D-04 -0.282896D-02 -0.614143D-03 26 0.295126D-01 -0.834681D-02 -0.309734D-02 -0.232099D-02 -0.333546D-03 27 -0.633835D-02 0.845145D-03 0.543994D-03 0.523437D-02 0.202415D-02 28 -0.371184D+00 -0.162109D+00 0.772853D-01 -0.294298D-02 0.284631D-02 29 -0.161951D+00 -0.169669D+00 0.465741D-01 0.406964D-02 -0.179106D-02 30 0.791387D-01 0.476487D-01 -0.588436D-01 0.164693D-03 0.431433D-02 31 -0.114179D-02 -0.225080D-02 0.157992D-02 -0.292435D+00 0.714341D-01 32 -0.200373D-02 -0.522531D-02 0.168859D-02 0.697996D-01 -0.875473D-01 33 -0.445101D-03 -0.361991D-04 -0.100573D-03 0.196489D+00 -0.579223D-01 34 0.559687D-02 0.328802D-01 -0.653539D-02 0.978924D-02 -0.261355D-01 35 -0.639643D-02 -0.242419D-02 0.146573D-02 0.986066D-02 -0.711164D-02 36 -0.126968D-02 -0.308409D-02 0.444723D-03 -0.590963D-02 -0.901647D-03 21 22 23 24 25 21 0.528230D+00 22 0.766748D-03 0.352660D+00 23 0.459550D-02 0.182921D+00 0.157532D+00 24 0.153886D-02 0.741944D-01 0.427474D-01 0.451617D-01 25 0.134677D-02 -0.157176D-03 0.178249D-03 0.166780D-03 0.307530D+00 26 0.847083D-03 -0.100738D-03 0.257365D-03 0.324474D-04 -0.212502D+00 27 0.323109D-03 0.435416D-03 -0.556204D-03 -0.223359D-03 -0.530663D-02 28 0.130122D-02 0.175360D-03 -0.211210D-03 0.105888D-03 0.776993D-03 29 0.180119D-02 -0.207006D-03 0.441661D-03 0.670268D-04 0.670440D-03 30 0.762960D-02 0.153976D-03 0.951429D-04 0.622649D-03 -0.645546D-03 31 0.189350D+00 0.990153D-03 0.532847D-03 0.157944D-02 -0.273296D-03 32 -0.569953D-01 -0.460385D-03 0.207160D-02 0.123850D-03 0.724737D-03 33 -0.213420D+00 -0.319132D-03 0.234080D-02 0.338194D-02 -0.101935D-02 34 0.985315D-03 0.196229D-03 -0.328178D-03 0.186118D-03 0.118998D-02 35 -0.573687D-03 -0.599165D-04 0.756309D-05 0.946241D-04 0.334552D-03 36 -0.162315D-02 -0.225726D-03 0.599619D-03 -0.326637D-03 0.643715D-04 26 27 28 29 30 26 0.248199D+00 27 -0.959953D-02 0.129950D-01 28 -0.403955D-03 -0.425205D-03 0.375315D+00 29 0.177274D-02 -0.954454D-03 0.171100D+00 0.162699D+00 30 -0.759856D-03 -0.338574D-02 -0.818528D-01 -0.489353D-01 0.500970D-01 31 -0.165547D-03 -0.100259D-03 -0.630494D-03 0.410766D-03 -0.256747D-03 32 0.640948D-03 -0.467336D-03 -0.105087D-02 0.102746D-02 -0.108056D-02 33 -0.737762D-03 -0.259025D-03 -0.577140D-04 -0.166116D-03 0.273760D-03 34 0.173371D-02 -0.800820D-04 0.176010D-02 -0.977943D-03 -0.474759D-03 35 0.202052D-04 0.213406D-03 0.983160D-04 0.823567D-03 -0.726234D-03 36 0.174372D-03 0.169151D-02 -0.673768D-03 -0.518060D-03 -0.342135D-02 31 32 33 34 35 31 0.298734D+00 32 -0.701353D-01 0.867448D-01 33 -0.199688D+00 0.668108D-01 0.207444D+00 34 0.109179D-02 0.105072D-02 -0.368046D-03 0.799574D-01 35 0.387271D-03 0.111055D-02 -0.683998D-04 -0.797081D-01 0.467913D+00 36 -0.292341D-04 0.109448D-03 0.769648D-03 0.427656D-02 -0.647385D-01 36 36 0.208575D-01 Leave Link 716 at Fri Apr 3 09:16:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016710 RMS 0.000003609 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.28D+00 RLast= 1.78D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00496 0.00763 0.01952 0.02328 0.02898 Eigenvalues --- 0.02906 0.03366 0.04521 0.05552 0.12152 Eigenvalues --- 0.12517 0.13144 0.14178 0.14243 0.16995 Eigenvalues --- 0.19543 0.24475 0.25960 0.31250 0.34990 Eigenvalues --- 0.41346 0.43739 0.47236 0.48062 0.48235 Eigenvalues --- 0.48252 0.49155 0.49276 0.49596 0.76698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02908539D-08. Quintic linear search produced a step of -0.00967. Iteration 1 RMS(Cart)= 0.00012609 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R2 2.82165 0.00000 0.00000 -0.00003 -0.00004 2.82161 R3 2.86255 0.00000 0.00000 0.00002 0.00003 2.86257 R4 2.65444 0.00001 0.00001 0.00005 0.00006 2.65450 R5 2.86259 -0.00001 0.00000 -0.00004 -0.00005 2.86254 R6 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04184 R7 2.82161 0.00000 0.00000 0.00004 0.00004 2.82165 R8 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R9 2.65454 -0.00002 -0.00002 -0.00006 -0.00008 2.65447 R10 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R11 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 2.09978 0.00000 0.00001 0.00008 0.00008 2.09986 A2 2.08472 0.00000 0.00000 0.00001 0.00000 2.08473 A3 2.02470 0.00000 0.00000 -0.00009 -0.00010 2.02460 A4 1.92137 0.00000 0.00000 -0.00003 -0.00003 1.92134 A5 2.20339 0.00000 0.00000 0.00001 0.00001 2.20341 A6 2.15833 0.00000 0.00000 0.00001 0.00002 2.15834 A7 1.10641 0.00000 -0.00001 0.00001 0.00000 1.10641 A8 2.18935 0.00000 0.00000 -0.00002 -0.00002 2.18932 A9 2.18935 0.00000 -0.00001 -0.00002 -0.00003 2.18933 A10 1.92134 0.00000 0.00000 0.00003 0.00003 1.92137 A11 2.15836 0.00000 0.00000 -0.00003 -0.00004 2.15832 A12 2.20340 0.00000 0.00000 0.00001 0.00001 2.20340 A13 1.94076 0.00000 0.00000 0.00001 0.00000 1.94076 A14 2.17115 0.00000 0.00000 -0.00001 -0.00001 2.17114 A15 2.17113 0.00000 0.00000 0.00000 0.00001 2.17114 A16 2.02459 0.00000 0.00001 0.00012 0.00012 2.02471 A17 2.08473 0.00000 0.00000 -0.00001 -0.00001 2.08472 A18 2.09987 0.00000 -0.00001 -0.00009 -0.00010 2.09977 D1 -1.95459 0.00000 0.00000 -0.00002 -0.00002 -1.95461 D2 0.07127 0.00000 -0.00001 -0.00004 -0.00005 0.07121 D3 1.59284 0.00000 0.00000 0.00001 0.00002 1.59285 D4 -2.66449 0.00000 -0.00001 -0.00001 -0.00001 -2.66451 D5 2.48014 0.00000 -0.00001 -0.00017 -0.00018 2.47996 D6 -0.67535 0.00000 -0.00007 0.00010 0.00003 -0.67532 D7 -1.06358 0.00000 -0.00001 -0.00019 -0.00020 -1.06379 D8 2.06411 0.00000 -0.00008 0.00009 0.00001 2.06412 D9 0.01327 0.00000 0.00000 0.00004 0.00005 0.01332 D10 -3.11082 0.00000 -0.00001 0.00009 0.00008 -3.11074 D11 3.14047 0.00000 0.00003 0.00025 0.00029 3.14076 D12 0.01637 0.00000 0.00003 0.00029 0.00032 0.01670 D13 1.06376 0.00000 0.00000 -0.00017 -0.00017 1.06359 D14 -2.47999 0.00000 -0.00001 -0.00014 -0.00015 -2.48014 D15 -2.06388 0.00000 -0.00003 -0.00037 -0.00041 -2.06429 D16 0.67556 0.00000 -0.00004 -0.00034 -0.00038 0.67517 D17 -1.59286 0.00000 0.00000 0.00004 0.00004 -1.59283 D18 1.95461 0.00000 0.00000 -0.00001 -0.00001 1.95459 D19 2.66447 0.00000 0.00001 0.00006 0.00006 2.66454 D20 -0.07124 0.00000 0.00001 0.00000 0.00001 -0.07123 D21 -0.01335 0.00000 0.00000 0.00010 0.00010 -0.01324 D22 3.11075 0.00000 0.00001 0.00006 0.00007 3.11082 D23 -3.14059 0.00000 0.00007 -0.00019 -0.00011 -3.14071 D24 -0.01650 0.00000 0.00008 -0.00023 -0.00015 -0.01665 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.410588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0835 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4932 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5148 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4047 -DE/DX = 0.0 ! ! R5 R(3,7) 1.5148 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4931 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4047 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0805 -DE/DX = 0.0 ! ! R11 R(6,10) 1.081 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0835 -DE/DX = 0.0 ! ! A1 A(1,2,4) 120.3086 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.4459 -DE/DX = 0.0 ! ! A3 A(4,2,5) 116.0065 -DE/DX = 0.0 ! ! A4 A(6,3,7) 110.0865 -DE/DX = 0.0 ! ! A5 A(6,3,12) 126.2452 -DE/DX = 0.0 ! ! A6 A(7,3,12) 123.6629 -DE/DX = 0.0 ! ! A7 A(2,4,7) 63.3927 -DE/DX = 0.0 ! ! A8 A(2,4,8) 125.4405 -DE/DX = 0.0 ! ! A9 A(7,4,8) 125.4408 -DE/DX = 0.0 ! ! A10 A(2,5,6) 110.0845 -DE/DX = 0.0 ! ! A11 A(2,5,9) 123.6647 -DE/DX = 0.0 ! ! A12 A(6,5,9) 126.2454 -DE/DX = 0.0 ! ! A13 A(3,6,5) 111.1972 -DE/DX = 0.0 ! ! A14 A(3,6,10) 124.3977 -DE/DX = 0.0 ! ! A15 A(5,6,10) 124.3969 -DE/DX = 0.0 ! ! A16 A(3,7,4) 116.0004 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.446 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.3136 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -111.9896 -DE/DX = 0.0 ! ! D2 D(1,2,4,8) 4.0833 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 91.2629 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) -152.6641 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 142.1018 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -38.6947 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -60.9388 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 118.2647 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 0.7606 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -178.2368 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) 179.9356 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.9382 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 60.9491 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -142.0929 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -118.2515 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 38.7065 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -91.2644 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 111.9907 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) 152.6632 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -4.0817 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -0.7647 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 178.2327 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) -179.9427 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.9453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.158 Angstoms. Leave Link 103 at Fri Apr 3 09:16:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455245 1.758765 -1.158247 2 6 0 0.221508 1.009251 -0.411547 3 6 0 -0.065044 -1.373188 0.005057 4 6 0 1.167859 0.744902 0.712748 5 6 0 -1.223742 0.627081 -0.167001 6 6 0 -1.323281 -0.752821 0.076335 7 6 0 1.005825 -0.344711 -0.295187 8 1 0 2.083859 1.292065 0.905327 9 1 0 -2.039516 1.335579 -0.170844 10 1 0 -2.245753 -1.267450 0.305819 11 1 0 1.824662 -0.605423 -0.955114 12 1 0 0.138378 -2.424051 0.152653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083497 0.000000 3 C 3.381288 2.435506 0.000000 4 C 2.244183 1.493151 2.550919 0.000000 5 C 2.254390 1.514795 2.318030 2.550999 0.000000 6 C 3.315933 2.393595 1.404669 2.975563 1.404724 7 C 2.339363 1.569046 1.514818 1.493132 2.435524 8 H 2.669931 2.298368 3.540035 1.084219 3.540101 9 H 2.716226 2.297098 3.356620 3.378889 1.080496 10 H 4.312407 3.432981 2.203889 3.983453 2.203931 11 H 2.739698 2.339389 2.254414 2.244222 3.381265 12 H 4.394862 3.480345 1.080499 3.378728 3.356629 6 7 8 9 10 6 C 0.000000 7 C 2.393599 0.000000 8 H 4.059235 2.298353 0.000000 9 H 2.221599 3.480364 4.261721 0.000000 10 H 1.080954 3.432989 5.065182 2.654335 0.000000 11 H 3.315894 1.083498 2.669997 4.394819 4.312367 12 H 2.221549 2.297103 4.261565 4.356913 2.654292 11 12 11 H 0.000000 12 H 2.716268 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 6.9604307 4.7381304 3.2653003 Leave Link 202 at Fri Apr 3 09:16:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 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2PY 0.17252 -0.31165 -0.36518 0.19990 0.06021 31 2PZ 0.07684 -0.12485 -0.50542 0.29474 -0.12882 32 8 H 1S 0.29176 0.00002 0.69890 0.00049 0.14109 33 9 H 1S -0.60738 -0.00176 -0.00989 -0.19722 0.39585 34 10 H 1S 0.09034 0.00017 0.23371 0.00032 -0.47395 35 11 H 1S 0.46247 -0.22764 -0.32906 -0.34569 -0.13268 36 12 H 1S -0.60702 0.00151 -0.01112 0.19829 0.39587 31 32 33 34 35 V V V V V EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.52962 -0.50323 -0.08122 0.31588 -0.28356 2 2 C 1S 0.02031 -0.03757 0.00394 -0.04673 -0.04660 3 2S -0.13055 0.26202 -0.02229 0.24207 0.27916 4 2PX 0.37405 0.16784 0.52789 -0.31525 -0.63829 5 2PY 0.49337 0.26593 0.08597 -0.17135 0.09399 6 2PZ -0.46586 -0.31166 0.11482 0.37376 -0.30161 7 3 C 1S 0.00602 0.06344 -0.00860 0.08007 -0.12471 8 2S -0.02132 -0.42106 0.04844 -0.46722 0.76885 9 2PX -0.19654 -0.22110 0.56865 -0.36838 0.10094 10 2PY -0.61939 0.53405 0.03021 -0.11444 0.20230 11 2PZ 0.06979 -0.09785 -0.13039 -0.00607 -0.10550 12 4 C 1S 0.00010 0.00007 0.12468 0.11954 0.00003 13 2S -0.00066 -0.00046 -0.79012 -0.73784 -0.00018 14 2PX -0.06578 0.00512 -0.32686 -0.25973 -0.18272 15 2PY 0.11626 -0.00884 -0.16053 -0.14729 0.31482 16 2PZ -0.00884 0.00110 0.33664 0.04420 -0.02721 17 5 C 1S -0.00607 -0.06347 -0.00857 0.08007 0.12462 18 2S 0.02162 0.42126 0.04824 -0.46722 -0.76823 19 2PX 0.63801 -0.35704 0.32059 -0.28276 -0.23316 20 2PY -0.14256 0.46518 0.45873 -0.26257 0.02561 21 2PZ -0.00463 0.01209 -0.16734 0.00641 0.08562 22 6 C 1S 0.00000 -0.00007 -0.11973 -0.01778 -0.00001 23 2S 0.00001 0.00045 0.79702 0.09594 0.00007 24 2PX -0.04224 -0.04871 -0.00546 -0.10569 -0.24807 25 2PY 0.07228 0.08395 -0.00182 -0.05723 0.42772 26 2PZ -0.00605 -0.00737 0.01644 0.04630 -0.03662 27 7 C 1S -0.02038 0.03754 0.00386 -0.04659 0.04667 28 2S 0.13101 -0.26182 -0.02177 0.24122 -0.27964 29 2PX -0.64745 -0.33603 0.33017 -0.33358 0.21562 30 2PY -0.02035 0.02582 0.42778 -0.14057 0.63537 31 2PZ 0.42703 0.28672 0.08476 0.37060 0.23906 32 8 H 1S 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0.60495 5 2PY 0.38296 -0.00622 -0.00569 0.02716 0.71592 6 2PZ -0.37564 0.00396 -0.00458 -0.01913 0.11903 7 3 C 1S -0.01019 -0.00487 0.01780 -0.01275 -0.02342 8 2S 0.04074 0.01836 -0.05799 0.05421 0.09820 9 2PX 0.02058 -0.00548 0.02739 -0.02496 0.03006 10 2PY 0.03621 0.01706 -0.06472 0.01849 0.07760 11 2PZ -0.01138 -0.00394 0.02126 0.00703 -0.03781 12 4 C 1S 0.01199 0.01434 -0.02485 -0.04036 -0.01876 13 2S -0.01947 -0.02384 -0.02940 0.07593 0.11950 14 2PX 0.03829 0.06080 -0.17630 -0.16474 -0.07701 15 2PY -0.11898 -0.04985 0.20884 0.16518 0.03886 16 2PZ 0.08127 0.05018 -0.10962 -0.16040 -0.07537 17 5 C 1S 0.02217 0.01946 -0.05290 0.09750 0.02000 18 2S -0.08536 -0.05268 0.09243 -0.28630 -0.05014 19 2PX -0.07773 -0.09291 0.26992 -0.44316 -0.07725 20 2PY -0.05426 -0.02894 0.08788 -0.16058 -0.01199 21 2PZ 0.07245 0.01691 -0.05122 0.08302 0.03131 22 6 C 1S -0.01390 -0.00611 0.02451 -0.01725 -0.02514 23 2S 0.05587 0.02258 -0.08096 0.06513 0.10691 24 2PX 0.01608 0.01581 -0.06796 0.02388 0.04468 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0.09266 0.02217 -0.08531 -0.09105 -0.03122 36 12 H 1S -0.03108 -0.11579 0.29534 0.09887 -0.52120 11 12 13 14 15 11 2PZ 0.89389 12 4 C 1S 0.00983 2.07436 13 2S -0.04930 -0.25873 1.06247 14 2PX -0.01718 0.01499 -0.11280 0.68470 15 2PY 0.04118 0.00481 -0.04480 -0.04390 0.71190 16 2PZ 0.01193 -0.04526 0.23948 -0.11676 -0.06912 17 5 C 1S -0.00323 -0.00305 0.01131 -0.01888 0.00759 18 2S 0.01461 0.01039 -0.03493 0.07759 -0.03229 19 2PX -0.00475 0.01644 -0.06860 0.08383 -0.03645 20 2PY -0.01991 0.00506 -0.02606 0.02919 -0.02098 21 2PZ -0.11006 0.01051 -0.05159 0.02882 -0.03386 22 6 C 1S -0.00592 0.00024 -0.00435 -0.00056 -0.00001 23 2S 0.01496 -0.00311 0.02465 -0.00502 -0.00453 24 2PX 0.08978 0.00356 -0.00542 0.01767 0.00142 25 2PY 0.04944 0.00414 -0.01235 0.00565 0.01813 26 2PZ 0.41609 0.02414 -0.10699 0.04577 0.02998 27 7 C 1S 0.01991 0.01434 -0.02386 -0.01629 0.08326 28 2S -0.05944 -0.02487 -0.02933 0.10000 -0.26833 29 2PX 0.07566 -0.03045 0.12418 0.03047 -0.17047 30 2PY 0.06766 -0.03590 0.03633 0.07211 -0.22115 31 2PZ 0.02353 -0.07849 0.23532 0.07473 -0.43891 32 8 H 1S 0.00566 -0.11413 0.26828 0.45853 0.27129 33 9 H 1S 0.00282 -0.00193 0.00566 -0.01317 0.01295 34 10 H 1S -0.01641 0.00412 -0.02256 0.00884 0.00611 35 11 H 1S 0.07045 0.01199 -0.01949 -0.08948 0.10165 36 12 H 1S 0.07200 -0.00195 0.00574 0.00502 -0.01853 16 17 18 19 20 16 2PZ 0.72697 17 5 C 1S -0.00051 2.07021 18 2S -0.00634 -0.22159 0.85143 19 2PX 0.02148 0.00151 0.01174 0.59964 20 2PY -0.00150 -0.00018 0.01077 -0.00251 0.60094 21 2PZ 0.02042 0.00030 -0.00779 0.04374 0.04737 22 6 C 1S 0.00369 0.02419 -0.06259 0.01260 0.10510 23 2S -0.01860 -0.06387 0.09733 -0.04015 -0.27967 24 2PX -0.00312 -0.00402 0.00488 0.02037 0.01558 25 2PY 0.00165 -0.10976 0.28887 -0.06259 -0.43986 26 2PZ 0.05491 0.02046 -0.05677 0.05895 0.13777 27 7 C 1S 0.03871 -0.00487 0.01837 0.01227 -0.01358 28 2S -0.06846 0.01780 -0.05803 -0.04373 0.05801 29 2PX -0.10281 -0.02638 0.11072 0.07306 -0.03014 30 2PY -0.10243 0.00012 0.00064 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0.05973 -0.01379 36 12 H 1S 0.01390 0.02644 -0.09224 -0.07549 0.09852 26 27 28 29 30 26 2PZ 0.82514 27 7 C 1S -0.00847 2.06758 28 2S 0.04001 -0.22082 0.88874 29 2PX -0.05772 -0.00283 -0.01366 0.69780 30 2PY 0.03772 0.00842 -0.01341 -0.01689 0.59136 31 2PZ -0.07429 0.00271 -0.00397 0.09464 -0.06019 32 8 H 1S 0.05457 0.01558 -0.04079 -0.09871 -0.02879 33 9 H 1S 0.02408 -0.01159 0.04486 -0.06573 0.04727 34 10 H 1S 0.11540 -0.01828 0.07616 -0.07752 -0.05048 35 11 H 1S 0.02575 -0.11009 0.26968 0.41829 -0.13203 36 12 H 1S 0.00589 0.02584 -0.09425 0.04074 0.11307 31 32 33 34 35 31 2PZ 0.75176 32 8 H 1S -0.09904 0.59300 33 9 H 1S -0.04249 -0.00580 0.59043 34 10 H 1S 0.00955 0.02374 -0.04553 0.58910 35 11 H 1S -0.33126 -0.05772 -0.02418 -0.03188 0.59951 36 12 H 1S -0.04034 -0.00584 -0.04134 -0.04554 -0.02879 36 36 12 H 1S 0.59043 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.59954 2 2 C 1S -0.00696 2.06758 3 2S 0.13334 -0.05484 0.88873 4 2PX 0.01215 0.00000 0.00000 0.60495 5 2PY 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0.00005 -0.00443 -0.00698 -0.00124 26 2PZ -0.00010 0.00001 -0.00084 -0.00003 -0.00178 27 7 C 1S 0.00003 0.00000 -0.00021 -0.00041 -0.00229 28 2S -0.00111 -0.00021 -0.01927 0.00262 0.05011 29 2PX -0.00085 -0.00090 0.02194 -0.00478 0.05872 30 2PY -0.00502 -0.00160 0.02308 0.02772 0.07002 31 2PZ -0.00358 -0.00012 0.00412 0.00229 0.00775 32 8 H 1S -0.00206 0.00006 -0.00304 -0.00539 -0.00103 33 9 H 1S -0.00094 0.00010 -0.00705 -0.01186 -0.00036 34 10 H 1S -0.00002 0.00000 0.00047 0.00061 0.00028 35 11 H 1S -0.00169 0.00003 -0.00111 -0.00255 -0.00490 36 12 H 1S -0.00002 0.00000 0.00024 0.00000 0.00077 6 7 8 9 10 6 2PZ 0.72009 7 3 C 1S 0.00000 2.07021 8 2S 0.00023 -0.05504 0.85143 9 2PX 0.00006 0.00000 0.00000 0.59076 10 2PY 0.00019 0.00000 0.00000 0.00000 0.61065 11 2PZ -0.00085 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.00300 0.00000 0.00001 0.00002 0.00003 13 2S 0.06075 0.00001 -0.00160 -0.00178 -0.00306 14 2PX 0.07935 0.00000 -0.00038 -0.00002 -0.00034 15 2PY 0.01761 0.00004 -0.00474 -0.00342 -0.00419 16 2PZ 0.02723 0.00000 0.00031 0.00002 -0.00037 17 5 C 1S -0.00014 0.00000 0.00007 0.00002 0.00012 18 2S 0.00327 0.00007 -0.00721 -0.00173 -0.00979 19 2PX 0.00671 0.00005 -0.00409 0.00016 -0.00306 20 2PY 0.00089 0.00010 -0.00753 -0.00591 -0.00503 21 2PZ 0.00439 0.00000 -0.00001 0.00001 -0.00020 22 6 C 1S 0.00000 0.00000 -0.00232 -0.00542 -0.00117 23 2S 0.00012 -0.00237 0.03526 0.09166 0.01849 24 2PX 0.00001 -0.00541 0.08852 0.08046 0.03470 25 2PY -0.00066 -0.00144 0.02462 0.05090 -0.00738 26 2PZ -0.00127 -0.00002 0.00038 0.00151 -0.00068 27 7 C 1S 0.00009 0.00000 -0.00149 -0.00243 -0.00205 28 2S -0.00358 -0.00150 0.02863 0.05245 0.04302 29 2PX -0.00186 -0.00226 0.04665 0.01695 0.04702 30 2PY -0.00530 -0.00231 0.05046 0.06600 0.01166 31 2PZ 0.01041 -0.00021 0.00498 0.00692 0.00476 32 8 H 1S -0.00537 0.00000 0.00017 0.00022 0.00023 33 9 H 1S -0.00030 0.00000 0.00059 0.00044 0.00049 34 10 H 1S 0.00002 0.00013 -0.00803 -0.01335 0.00000 35 11 H 1S -0.00200 0.00009 -0.00691 -0.00817 -0.00114 36 12 H 1S -0.00005 -0.00737 0.14656 0.00876 0.23851 11 12 13 14 15 11 2PZ 0.89389 12 4 C 1S 0.00001 2.07436 13 2S -0.00095 -0.06426 1.06247 14 2PX 0.00027 0.00000 0.00000 0.68470 15 2PY -0.00110 0.00000 0.00000 0.00000 0.71190 16 2PZ 0.00012 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00001 0.00005 0.00000 18 2S -0.00012 0.00001 -0.00160 -0.00506 0.00010 19 2PX 0.00003 0.00004 -0.00447 -0.00696 0.00018 20 2PY -0.00022 0.00000 -0.00008 -0.00015 -0.00038 21 2PZ -0.00345 0.00001 -0.00124 -0.00108 0.00006 22 6 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 23 2S 0.00029 0.00000 0.00041 0.00012 0.00006 24 2PX 0.00220 0.00000 -0.00013 -0.00051 -0.00003 25 2PY -0.00060 0.00000 -0.00017 -0.00012 -0.00012 26 2PZ 0.08731 0.00000 -0.00064 -0.00041 -0.00016 27 7 C 1S -0.00019 0.00000 -0.00071 0.00009 -0.00303 28 2S 0.00407 -0.00074 -0.00938 -0.00384 0.06926 29 2PX 0.00520 -0.00016 0.00477 0.00529 0.00675 30 2PY 0.00446 -0.00131 0.00938 -0.00286 0.01919 31 2PZ 0.00360 -0.00264 0.05619 -0.00274 0.10809 32 8 H 1S 0.00001 -0.00720 0.13255 0.18178 0.06425 33 9 H 1S 0.00000 0.00000 0.00004 0.00014 0.00003 34 10 H 1S -0.00026 0.00000 -0.00003 -0.00002 -0.00001 35 11 H 1S -0.00321 0.00005 -0.00161 -0.00285 -0.00665 36 12 H 1S 0.00463 0.00000 0.00004 -0.00002 0.00020 16 17 18 19 20 16 2PZ 0.72697 17 5 C 1S 0.00000 2.07021 18 2S 0.00015 -0.05504 0.85143 19 2PX -0.00080 0.00000 0.00000 0.59964 20 2PY 0.00000 0.00000 0.00000 0.00000 0.60094 21 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00232 -0.00005 -0.00635 23 2S 0.00011 -0.00237 0.03526 0.00110 0.10609 24 2PX 0.00003 -0.00002 0.00013 0.00425 -0.00058 25 2PY -0.00001 -0.00663 0.10959 0.00235 0.13586 26 2PZ 0.00022 -0.00022 0.00380 0.00039 0.01264 27 7 C 1S -0.00130 0.00000 0.00003 0.00004 0.00002 28 2S 0.01635 0.00003 -0.00341 -0.00348 -0.00201 29 2PX 0.00377 0.00010 -0.00881 -0.00688 -0.00156 30 2PY 0.02523 0.00000 0.00002 -0.00188 -0.00003 31 2PZ 0.00953 0.00000 0.00011 0.00021 -0.00003 32 8 H 1S 0.00550 0.00000 0.00017 0.00042 0.00003 33 9 H 1S 0.00002 -0.00737 0.14656 0.14402 0.10787 34 10 H 1S 0.00000 0.00013 -0.00803 -0.00322 -0.00977 35 11 H 1S -0.00503 0.00000 0.00028 0.00044 0.00001 36 12 H 1S 0.00000 0.00000 0.00059 0.00006 0.00085 21 22 23 24 25 21 2PZ 0.89474 22 6 C 1S -0.00020 2.07057 23 2S 0.00324 -0.05337 0.81959 24 2PX 0.00038 0.00000 0.00000 0.61719 25 2PY 0.01469 0.00000 0.00000 0.00000 0.61364 26 2PZ 0.07844 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00005 0.00010 0.00000 28 2S -0.00005 0.00005 -0.00520 -0.00846 -0.00035 29 2PX -0.00012 0.00013 -0.01138 -0.01055 -0.00003 30 2PY -0.00006 0.00000 -0.00008 -0.00143 -0.00070 31 2PZ -0.00111 0.00000 0.00022 -0.00048 0.00004 32 8 H 1S 0.00002 0.00000 -0.00003 -0.00001 0.00000 33 9 H 1S 0.00000 0.00012 -0.00795 -0.00170 -0.01195 34 10 H 1S -0.00062 -0.00717 0.14378 0.18582 0.05783 35 11 H 1S 0.00002 0.00000 0.00046 0.00076 -0.00001 36 12 H 1S 0.00002 0.00012 -0.00795 -0.00561 -0.00837 26 27 28 29 30 26 2PZ 0.82514 27 7 C 1S 0.00001 2.06758 28 2S -0.00058 -0.05484 0.88874 29 2PX -0.00133 0.00000 0.00000 0.69780 30 2PY 0.00015 0.00000 0.00000 0.00000 0.59136 31 2PZ -0.00174 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00002 0.00006 -0.00304 -0.00461 -0.00204 33 9 H 1S -0.00030 0.00000 0.00024 0.00053 0.00021 34 10 H 1S 0.01152 0.00000 0.00047 0.00075 0.00014 35 11 H 1S -0.00011 -0.00696 0.13336 0.14842 0.01492 36 12 H 1S 0.00002 0.00010 -0.00705 -0.00153 -0.01020 31 32 33 34 35 31 2PZ 0.75176 32 8 H 1S -0.00515 0.59300 33 9 H 1S -0.00001 -0.00001 0.59043 34 10 H 1S 0.00002 0.00000 -0.00168 0.58910 35 11 H 1S 0.09473 -0.00206 -0.00002 -0.00002 0.59951 36 12 H 1S -0.00078 -0.00001 -0.00003 -0.00168 -0.00094 36 36 12 H 1S 0.59043 Gross orbital populations: 1 1 1 H 1S 0.93514 2 2 C 1S 1.99226 3 2S 1.16129 4 2PX 0.91553 5 2PY 0.98941 6 2PZ 1.02858 7 3 C 1S 1.99291 8 2S 1.16752 9 2PX 0.92437 10 2PY 0.95743 11 2PZ 0.99399 12 4 C 1S 1.99342 13 2S 1.23272 14 2PX 0.95993 15 2PY 0.99633 16 2PZ 0.86132 17 5 C 1S 1.99291 18 2S 1.16752 19 2PX 0.93426 20 2PY 0.94731 21 2PZ 0.99420 22 6 C 1S 1.99278 23 2S 1.14958 24 2PX 0.97158 25 2PY 0.95901 26 2PZ 1.01135 27 7 C 1S 1.99226 28 2S 1.16130 29 2PX 1.00717 30 2PY 0.87918 31 2PZ 1.04714 32 8 H 1S 0.93746 33 9 H 1S 0.94029 34 10 H 1S 0.93714 35 11 H 1S 0.93512 36 12 H 1S 0.94030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599543 0.384450 0.000750 -0.016102 -0.019343 0.001098 2 C 0.384450 4.887581 -0.028849 0.305142 0.384401 -0.041548 3 C 0.000750 -0.028849 4.906864 -0.021110 -0.047704 0.489488 4 C -0.016102 0.305142 -0.021110 5.131889 -0.021095 -0.001342 5 C -0.019343 0.384401 -0.047704 -0.021095 4.906888 0.489446 6 C 0.001098 -0.041548 0.489488 -0.001342 0.489446 4.839385 7 C -0.010526 0.238335 0.384387 0.305162 -0.028854 -0.041547 8 H -0.002064 -0.014770 0.000634 0.376881 0.000633 -0.000009 9 H -0.000937 -0.019471 0.001516 0.000226 0.391075 -0.021781 10 H -0.000025 0.001370 -0.021510 -0.000063 -0.021509 0.391788 11 H -0.001694 -0.010529 -0.019336 -0.016094 0.000751 0.001098 12 H -0.000015 0.000962 0.391077 0.000228 0.001516 -0.021783 7 8 9 10 11 12 1 H -0.010526 -0.002064 -0.000937 -0.000025 -0.001694 -0.000015 2 C 0.238335 -0.014770 -0.019471 0.001370 -0.010529 0.000962 3 C 0.384387 0.000634 0.001516 -0.021510 -0.019336 0.391077 4 C 0.305162 0.376881 0.000226 -0.000063 -0.016094 0.000228 5 C -0.028854 0.000633 0.391075 -0.021509 0.000751 0.001516 6 C -0.041547 -0.000009 -0.021781 0.391788 0.001098 -0.021783 7 C 4.887554 -0.014776 0.000963 0.001370 0.384453 -0.019471 8 H -0.014776 0.593005 -0.000005 0.000002 -0.002063 -0.000005 9 H 0.000963 -0.000005 0.590430 -0.001678 -0.000015 -0.000029 10 H 0.001370 0.000002 -0.001678 0.589100 -0.000025 -0.001679 11 H 0.384453 -0.002063 -0.000015 -0.000025 0.599515 -0.000940 12 H -0.019471 -0.000005 -0.000029 -0.001679 -0.000940 0.590433 Mulliken atomic charges: 1 1 H 0.064863 2 C -0.087075 3 C -0.036206 4 C -0.043722 5 C -0.036204 6 C -0.084292 7 C -0.087051 8 H 0.062537 9 H 0.059705 10 H 0.062859 11 H 0.064881 12 H 0.059704 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.022212 3 C 0.023499 4 C 0.018815 5 C 0.023501 6 C -0.021433 7 C -0.022170 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 433.0431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1768 Y= 0.0791 Z= -0.2711 Tot= 0.3332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6101 YY= -32.2347 ZZ= -34.4591 XY= 0.4080 XZ= -0.7218 YZ= -0.5959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1578 YY= 0.5333 ZZ= -1.6911 XY= 0.4080 XZ= -0.7218 YZ= -0.5959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7811 YYY= -1.4159 ZZZ= 2.7020 XYY= 0.7559 XXY= 2.0491 XXZ= 1.0100 XZZ= 1.7516 YZZ= 1.0418 YYZ= 0.4694 XYZ= 0.9594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.0481 YYYY= -214.6663 ZZZZ= -66.3328 XXXY= -16.0773 XXXZ= -8.2737 YYYX= -20.8214 YYYZ= -1.3941 ZZZX= -7.4104 ZZZY= 1.4736 XXYY= -75.8515 XXZZ= -55.7976 YYZZ= -47.8876 XXYZ= 1.7178 YYXZ= -2.5421 ZZXY= -6.5301 N-N= 2.052340596599D+02 E-N=-1.883186555933D+03 KE= 4.524599324509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64954 2 O 0.00000 15.62185 3 O 0.00000 15.63814 4 O 0.00000 15.65042 5 O 0.00000 15.64296 6 O 0.00000 15.64039 7 O 0.00000 1.33487 8 O 0.00000 1.45225 9 O 0.00000 1.43580 10 O 0.00000 1.30651 11 O 0.00000 1.27601 12 O 0.00000 1.16494 13 O 0.00000 0.91191 14 O 0.00000 1.04441 15 O 0.00000 1.24193 16 O 0.00000 1.26010 17 O 0.00000 1.32268 18 O 0.00000 1.27150 19 O 0.00000 1.60420 20 O 0.00000 1.55910 21 O 0.00000 2.58547 22 V 0.00000 1.26478 23 V 0.00000 1.94876 24 V 0.00000 1.33513 25 V 0.00000 2.18987 26 V 0.00000 2.71317 27 V 0.00000 3.05010 28 V 0.00000 2.75747 29 V 0.00000 2.91366 30 V 0.00000 3.30198 31 V 0.00000 2.72950 32 V 0.00000 2.30558 33 V 0.00000 2.86313 34 V 0.00000 2.46203 35 V 0.00000 2.88988 36 V 0.00000 2.88844 Total kinetic energy from orbitals= 2.292299672653D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:16:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0000 0.0001 0.0004 9.2884 24.2002 35.9416 Low frequencies --- 268.4378 349.2216 558.5743 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 268.4216 349.2211 558.5739 Red. masses -- 2.1665 3.1020 1.3267 Frc consts -- 0.0920 0.2229 0.2439 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.18 -0.29 -0.13 -0.09 -0.02 0.00 0.01 0.04 2 6 0.05 -0.04 -0.12 -0.03 0.00 0.10 0.00 0.01 0.03 3 6 -0.03 -0.07 -0.12 -0.04 0.00 0.11 -0.02 -0.01 -0.05 4 6 -0.09 0.15 -0.01 0.22 0.12 -0.08 0.03 0.02 0.01 5 6 0.06 0.01 0.12 -0.03 -0.02 0.12 -0.01 -0.02 -0.05 6 6 0.00 0.01 0.00 -0.09 -0.07 -0.23 0.00 0.01 0.14 7 6 0.00 -0.05 0.13 -0.02 -0.01 0.10 0.00 0.00 0.04 8 1 -0.08 0.15 -0.01 0.32 0.14 -0.53 0.07 0.03 -0.14 9 1 0.14 0.09 0.54 -0.06 -0.05 -0.14 -0.09 -0.11 -0.67 10 1 -0.02 0.04 0.00 -0.14 -0.12 -0.52 -0.02 -0.01 -0.01 11 1 0.14 -0.05 0.31 -0.14 -0.07 -0.02 0.01 0.00 0.04 12 1 -0.11 -0.14 -0.53 -0.07 -0.04 -0.15 -0.09 -0.11 -0.67 4 5 6 A A A Frequencies -- 599.4965 603.7061 768.6397 Red. masses -- 2.5412 1.6178 5.4873 Frc consts -- 0.5381 0.3474 1.9101 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 -0.09 -0.04 -0.05 -0.08 0.09 0.27 -0.12 2 6 0.01 -0.01 -0.10 0.01 -0.02 -0.03 0.11 0.34 -0.03 3 6 0.06 0.04 0.20 -0.03 -0.04 -0.16 -0.08 -0.21 0.07 4 6 -0.12 -0.07 -0.03 -0.02 0.04 0.00 -0.02 0.04 0.00 5 6 0.05 0.06 0.20 0.03 0.02 0.15 0.23 -0.04 -0.05 6 6 0.03 0.01 -0.08 0.00 0.00 0.00 0.09 -0.16 0.01 7 6 0.00 0.00 -0.10 0.01 -0.01 0.03 -0.35 0.07 -0.01 8 1 -0.23 -0.09 0.50 0.00 0.01 0.00 0.26 -0.45 0.04 9 1 -0.04 -0.05 -0.48 -0.07 -0.09 -0.66 0.07 -0.23 -0.06 10 1 0.00 -0.02 -0.28 0.00 0.01 0.00 -0.05 0.09 -0.01 11 1 0.00 -0.04 -0.08 0.06 0.02 0.08 -0.28 0.07 0.09 12 1 -0.03 -0.07 -0.46 0.07 0.10 0.67 0.16 -0.16 0.10 7 8 9 A A A Frequencies -- 860.6623 914.5230 937.5041 Red. masses -- 2.3120 2.0235 1.9074 Frc consts -- 1.0090 0.9971 0.9877 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.31 -0.26 0.16 -0.53 -0.32 0.12 -0.18 -0.28 2 6 0.10 -0.09 -0.03 -0.05 -0.10 0.05 0.02 0.04 -0.09 3 6 -0.07 0.09 -0.03 0.06 -0.11 -0.01 0.01 0.14 -0.03 4 6 0.11 0.07 0.06 0.03 0.02 0.03 0.05 -0.08 0.01 5 6 0.04 -0.10 -0.01 -0.06 0.11 -0.03 -0.13 0.06 0.01 6 6 -0.15 -0.08 0.05 0.15 0.08 -0.03 0.05 -0.08 0.01 7 6 -0.02 0.13 -0.05 -0.11 0.01 0.04 -0.05 0.02 0.09 8 1 -0.01 0.05 0.68 0.01 0.02 0.17 0.31 -0.54 0.05 9 1 0.14 0.01 -0.01 -0.12 0.05 -0.02 -0.22 -0.03 0.05 10 1 -0.17 -0.10 -0.04 0.14 0.08 -0.04 0.21 -0.36 0.03 11 1 -0.22 0.18 -0.30 -0.36 0.36 -0.39 0.07 -0.16 0.31 12 1 0.08 0.12 -0.02 -0.02 -0.13 0.00 0.14 0.17 -0.07 10 11 12 A A A Frequencies -- 950.3528 973.0750 1072.2957 Red. masses -- 1.5964 1.4169 1.7842 Frc consts -- 0.8495 0.7905 1.2087 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.08 -0.04 0.02 -0.03 0.05 0.28 0.08 0.20 2 6 -0.02 0.10 0.01 0.01 -0.08 -0.02 0.05 -0.01 0.03 3 6 -0.02 -0.07 -0.02 0.02 0.05 -0.01 -0.11 0.05 -0.01 4 6 0.05 0.02 -0.09 -0.06 -0.03 0.05 -0.02 0.04 0.00 5 6 -0.07 0.01 -0.03 0.05 -0.01 0.00 0.01 0.12 -0.01 6 6 0.02 0.02 0.09 0.03 0.02 0.09 0.09 -0.16 0.01 7 6 0.08 -0.06 0.03 -0.07 0.05 -0.03 -0.01 -0.05 -0.02 8 1 -0.09 0.00 0.57 0.04 -0.02 -0.45 -0.28 0.49 -0.04 9 1 -0.14 -0.06 0.15 0.14 0.09 0.09 0.06 0.19 -0.04 10 1 -0.09 -0.11 -0.68 -0.11 -0.13 -0.81 0.26 -0.45 0.04 11 1 0.02 -0.13 -0.03 -0.02 0.04 0.04 -0.20 -0.23 -0.19 12 1 -0.13 -0.07 0.15 0.14 0.09 0.09 -0.19 0.05 0.02 13 14 15 A A A Frequencies -- 1153.6886 1197.7464 1213.9454 Red. masses -- 2.8912 1.2577 1.4476 Frc consts -- 2.2673 1.0631 1.2569 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.12 -0.09 -0.40 0.06 -0.01 -0.11 0.10 0.11 2 6 -0.13 -0.01 0.11 -0.07 -0.03 -0.01 -0.02 -0.02 0.02 3 6 0.01 0.20 -0.06 -0.06 -0.02 0.02 0.08 -0.08 -0.01 4 6 -0.03 -0.03 -0.12 -0.01 0.02 0.00 0.02 0.01 -0.05 5 6 0.18 -0.10 -0.03 0.05 0.04 -0.02 -0.03 0.11 -0.02 6 6 0.09 0.05 -0.03 0.03 -0.05 0.00 -0.08 -0.05 0.02 7 6 -0.09 -0.09 0.12 0.06 0.04 0.01 -0.03 -0.01 0.02 8 1 -0.12 -0.04 0.28 0.22 -0.38 0.03 -0.03 0.00 0.15 9 1 0.28 -0.02 -0.03 0.30 0.32 -0.07 0.34 0.54 -0.13 10 1 0.12 0.07 0.07 0.13 -0.22 0.02 -0.10 -0.05 0.04 11 1 -0.35 -0.39 -0.07 0.15 0.37 -0.03 0.02 -0.13 0.13 12 1 0.12 0.24 -0.05 -0.43 -0.09 0.05 0.65 0.01 -0.08 16 17 18 A A A Frequencies -- 1237.3545 1269.6125 1351.5701 Red. masses -- 1.9216 1.3148 3.1278 Frc consts -- 1.7334 1.2487 3.3664 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.36 -0.30 0.09 0.46 0.43 0.22 -0.17 0.05 2 6 0.00 0.13 0.06 0.02 -0.05 -0.10 0.13 -0.02 0.17 3 6 0.02 0.03 0.00 0.01 0.01 -0.01 0.09 0.03 0.00 4 6 -0.11 -0.07 -0.09 -0.02 0.04 0.00 -0.14 0.24 -0.02 5 6 0.04 0.00 0.01 -0.01 0.00 0.01 -0.07 -0.06 0.01 6 6 -0.10 -0.05 0.03 -0.01 0.01 0.00 -0.04 0.06 -0.01 7 6 0.11 -0.05 0.08 0.03 -0.03 0.10 -0.04 -0.14 -0.16 8 1 -0.08 -0.07 -0.28 0.17 -0.29 0.02 0.36 -0.63 0.05 9 1 0.10 0.08 -0.01 -0.09 -0.09 0.04 0.08 0.12 -0.06 10 1 -0.12 -0.07 -0.02 -0.02 0.03 0.00 0.13 -0.23 0.02 11 1 -0.08 0.50 -0.37 -0.41 0.10 -0.48 0.04 -0.28 -0.01 12 1 0.12 0.05 -0.01 0.13 0.03 -0.03 -0.15 0.00 0.05 19 20 21 A A A Frequencies -- 1380.4682 1422.7145 1470.5049 Red. masses -- 1.6941 1.8894 1.3555 Frc consts -- 1.9021 2.2532 1.7270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.09 -0.42 -0.10 0.18 -0.01 -0.51 0.07 -0.06 2 6 -0.01 0.09 -0.06 0.07 0.07 -0.06 0.10 -0.03 0.03 3 6 0.02 -0.02 0.00 0.11 -0.02 -0.01 -0.06 0.02 0.02 4 6 -0.01 0.01 0.19 0.04 -0.07 0.01 -0.01 0.01 0.00 5 6 -0.01 0.03 0.00 -0.04 -0.10 0.02 0.02 0.06 -0.03 6 6 -0.02 -0.01 0.00 -0.08 0.13 -0.01 -0.01 0.02 0.00 7 6 0.08 -0.06 -0.04 -0.10 -0.02 0.05 -0.02 -0.10 -0.02 8 1 0.10 0.04 -0.22 -0.17 0.29 -0.02 -0.05 0.08 -0.01 9 1 0.03 0.08 -0.01 0.23 0.21 -0.08 -0.30 -0.30 0.07 10 1 -0.02 -0.01 -0.01 0.36 -0.62 0.05 0.13 -0.22 0.02 11 1 -0.30 -0.44 -0.39 -0.10 0.17 -0.02 0.19 0.48 0.01 12 1 0.08 -0.01 0.00 -0.30 -0.09 0.07 0.41 0.10 -0.06 22 23 24 A A A Frequencies -- 1584.3837 1639.1788 1679.5347 Red. masses -- 1.7569 3.2860 2.8126 Frc consts -- 2.5984 5.2020 4.6745 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.13 0.03 -0.55 -0.07 -0.13 -0.11 0.02 0.06 2 6 -0.11 -0.01 0.01 0.24 -0.06 0.11 -0.04 -0.04 0.01 3 6 -0.08 -0.09 0.02 -0.01 -0.07 0.00 0.24 0.02 -0.04 4 6 -0.01 0.01 0.00 -0.12 -0.08 -0.15 0.01 0.00 0.00 5 6 0.11 0.02 -0.01 -0.07 0.03 -0.01 0.14 0.19 -0.05 6 6 -0.06 0.11 -0.01 0.00 0.00 0.00 -0.17 -0.09 0.04 7 6 0.07 0.09 -0.01 0.06 0.26 0.08 -0.06 -0.02 0.00 8 1 0.08 -0.14 0.01 -0.15 -0.11 -0.20 0.00 0.00 0.04 9 1 -0.13 -0.28 0.08 -0.16 -0.06 0.02 -0.41 -0.43 0.12 10 1 0.36 -0.62 0.05 0.01 0.01 0.06 -0.21 -0.12 0.03 11 1 -0.03 -0.31 0.01 -0.33 -0.46 -0.09 -0.04 -0.10 0.07 12 1 0.31 -0.04 -0.05 -0.14 -0.11 0.02 -0.59 -0.13 0.10 25 26 27 A A A Frequencies -- 3693.8081 3699.8752 3714.7689 Red. masses -- 1.0897 1.0919 1.1025 Frc consts -- 8.7598 8.8067 8.9634 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.26 0.26 0.15 0.48 -0.48 0.13 0.41 -0.41 2 6 0.01 0.02 -0.02 -0.01 -0.04 0.04 -0.01 -0.04 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.06 -0.04 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 0.02 0.03 8 1 0.71 0.43 0.16 0.00 0.00 0.00 0.44 0.26 0.10 9 1 -0.02 0.02 0.00 0.05 -0.05 0.00 0.07 -0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 -0.28 0.09 0.23 -0.53 0.17 0.43 0.45 -0.14 -0.36 12 1 0.00 -0.02 0.00 0.02 -0.07 0.01 -0.02 0.09 -0.01 28 29 30 A A A Frequencies -- 3734.8256 3744.3465 3762.1044 Red. masses -- 1.0917 1.0924 1.1060 Frc consts -- 8.9724 9.0238 9.2231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.05 -0.02 -0.05 0.05 0.01 0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.00 -0.05 0.04 0.00 0.04 -0.04 0.00 6 6 0.06 0.03 -0.01 0.00 0.00 0.00 0.05 0.03 -0.01 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 9 1 0.32 -0.27 0.00 0.53 -0.46 0.00 -0.42 0.37 0.00 10 1 -0.68 -0.38 0.17 0.00 0.00 0.00 -0.51 -0.29 0.13 11 1 -0.05 0.02 0.04 0.05 -0.01 -0.04 0.05 -0.01 -0.04 12 1 -0.08 0.41 -0.06 0.13 -0.68 0.09 0.11 -0.54 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 259.28585 380.89733 552.70299 X 0.86180 -0.49984 -0.08640 Y 0.50406 0.86293 0.03559 Z 0.05677 -0.07422 0.99562 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33405 0.22739 0.15671 Rotational constants (GHZ): 6.96043 4.73813 3.26530 Zero-point vibrational energy 285948.8 (Joules/Mol) 68.34340 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 386.20 502.45 803.66 862.54 868.60 (Kelvin) 1105.90 1238.30 1315.79 1348.86 1367.34 1400.04 1542.79 1659.90 1723.29 1746.59 1780.27 1826.69 1944.61 1986.18 2046.97 2115.73 2279.57 2358.41 2416.47 5314.56 5323.29 5344.72 5373.57 5387.27 5412.82 Zero-point correction= 0.108912 (Hartree/Particle) Thermal correction to Energy= 0.113550 Thermal correction to Enthalpy= 0.114494 Thermal correction to Gibbs Free Energy= 0.081279 Sum of electronic and zero-point Energies= -227.708141 Sum of electronic and thermal Energies= -227.703503 Sum of electronic and thermal Enthalpies= -227.702559 Sum of electronic and thermal Free Energies= -227.735773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.254 17.330 69.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.504 Vibrational 69.476 11.368 5.423 Vibration 1 0.673 1.731 1.606 Vibration 2 0.726 1.577 1.170 Vibration 3 0.914 1.121 0.527 Vibration 4 0.958 1.033 0.451 Vibration 5 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.411273D-37 -37.385870 -86.084146 Total V=0 0.513017D+13 12.710132 29.266159 Vib (Bot) 0.181449D-49 -49.741245 -114.533448 Vib (Bot) 1 0.720570D+00 -0.142324 -0.327712 Vib (Bot) 2 0.528584D+00 -0.276886 -0.637553 Vib (Bot) 3 0.278635D+00 -0.554964 -1.277853 Vib (Bot) 4 0.249204D+00 -0.603445 -1.389482 Vib (Bot) 5 0.246395D+00 -0.608368 -1.400818 Vib (V=0) 0.226338D+01 0.354757 0.816858 Vib (V=0) 1 0.137705D+01 0.138951 0.319946 Vib (V=0) 2 0.122760D+01 0.089057 0.205061 Vib (V=0) 3 0.107240D+01 0.030355 0.069896 Vib (V=0) 4 0.105866D+01 0.024757 0.057005 Vib (V=0) 5 0.105741D+01 0.024245 0.055827 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.836345D+05 4.922386 11.334212 S0 IR Spectrum 333333 11 1 11 11 1111 1 1 777776 66 5 44 33 2221 1 0 99998 7 65 5 3 2 643109 83 8 72 85 7319 5 7 75316 6 09 5 4 6 245504 09 4 13 02 0748 4 2 30851 9 49 9 9 8 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001145 0.000000305 -0.000001727 2 6 0.000006222 0.000002428 -0.000002172 3 6 0.000014532 -0.000005160 -0.000004573 4 6 -0.000000603 0.000005051 0.000002206 5 6 -0.000002364 -0.000018929 0.000013388 6 6 -0.000006045 0.000023047 -0.000005683 7 6 -0.000011511 -0.000011340 0.000004678 8 1 -0.000001053 0.000000975 -0.000001584 9 1 0.000000807 0.000000323 -0.000004716 10 1 0.000000788 0.000000650 0.000002782 11 1 0.000000711 0.000000761 0.000001713 12 1 -0.000000338 0.000001891 -0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023047 RMS 0.000007133 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.862120D-01 2 0.651204D-01 0.253221D+00 3 -0.602626D-01 -0.208275D+00 0.253496D+00 4 -0.855441D-01 -0.591710D-01 0.661218D-01 0.675085D+00 5 -0.616300D-01 -0.251893D+00 0.200401D+00 0.483421D-01 0.644098D+00 6 0.636458D-01 0.193898D+00 -0.255968D+00 0.498749D-01 -0.308453D+00 7 -0.272238D-02 0.265436D-02 0.336215D-02 0.103087D-02 0.288649D-02 8 -0.548825D-03 -0.294444D-02 -0.342088D-02 -0.242963D-03 -0.369506D-01 9 -0.111518D-02 0.933246D-03 0.123434D-03 0.151428D-01 0.193820D-01 10 0.152901D-02 0.551624D-02 0.883522D-02 -0.175858D+00 0.295451D-01 11 0.201352D-01 0.467869D-02 0.261391D-01 -0.149909D-01 -0.707587D-01 12 -0.154460D-01 -0.107354D-01 -0.163347D-01 -0.130950D+00 0.711095D-01 13 0.154211D-02 0.254494D-02 -0.322834D-02 -0.300012D+00 -0.499641D-01 14 -0.274021D-01 0.197156D-03 -0.156558D-02 -0.492088D-01 -0.116112D+00 15 0.212461D-01 -0.380575D-04 0.261569D-02 0.237431D-01 0.236420D-01 16 -0.616000D-02 0.456608D-03 -0.769698D-03 -0.113634D-01 -0.326407D-01 17 0.108735D-02 -0.285010D-03 -0.266108D-03 -0.287096D-01 -0.166876D-01 18 0.167738D-02 0.601206D-03 -0.242074D-04 0.592097D-02 0.621543D-02 19 -0.154298D-02 -0.147347D-01 -0.144336D-01 -0.766414D-01 0.637130D-01 20 0.523005D-02 -0.777204D-02 -0.126266D-01 0.923248D-01 -0.164629D+00 21 -0.108898D-01 0.228296D-01 0.103117D-01 0.583364D-02 0.560638D-02 22 0.163463D-02 0.171764D-03 0.172746D-02 -0.503942D-02 -0.135702D-01 23 -0.732541D-03 0.124261D-02 -0.121505D-02 0.170765D-01 0.923913D-02 24 0.871138D-03 0.160437D-02 0.356671D-02 -0.196879D-01 -0.111012D-01 25 0.173364D-02 0.000000D+00 -0.174137D-03 -0.959050D-02 0.213270D-01 26 0.712547D-03 0.437036D-03 -0.190328D-03 -0.151842D-01 0.119765D-01 27 0.627144D-04 -0.364491D-04 0.797061D-03 -0.241301D-02 -0.486898D-02 28 0.423721D-03 -0.190210D-03 -0.138223D-03 0.511788D-03 0.217397D-02 29 -0.172940D-02 0.947569D-04 -0.745315D-04 0.100494D-02 -0.563401D-02 30 -0.836983D-03 0.319637D-03 0.152532D-03 0.318311D-02 -0.109720D-03 31 0.212776D-02 -0.152583D-02 -0.672473D-04 -0.993100D-02 -0.744274D-02 32 -0.416374D-03 0.336139D-02 0.159505D-02 0.922282D-02 -0.225717D-02 33 0.145133D-02 -0.119228D-02 0.158340D-02 -0.210209D-01 -0.527355D-02 34 0.766590D-03 -0.842986D-03 -0.972765D-03 -0.264778D-02 -0.273997D-02 35 0.173678D-03 -0.338028D-03 -0.501183D-03 -0.463841D-03 -0.392113D-03 36 -0.403962D-03 0.906297D-04 -0.320087D-03 0.425178D-02 0.345009D-02 6 7 8 9 10 6 0.613704D+00 7 -0.567566D-02 0.639979D+00 8 -0.160198D-02 -0.662474D-01 0.915239D+00 9 -0.612987D-02 -0.586827D-01 -0.117233D+00 0.112744D+00 10 -0.178959D+00 -0.627545D-02 -0.664100D-02 -0.242316D-01 0.642784D+00 11 0.757653D-01 -0.242755D-01 -0.148594D-01 -0.101858D-01 0.196181D+00 12 -0.240307D+00 0.953744D-03 0.219104D-02 0.114898D-01 0.233470D+00 13 0.441742D-01 0.750090D-02 0.387761D-01 -0.562762D-02 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 09:16:39 2009.