Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4328271.cx1b/Gau-14194.inp -scrdir=/tmp/pbs.4328271.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 14204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 18-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_cas.chk ---------------------------------------------------------------------- #P CAS(6,6,nroot=2,stateaverage)/STO-3G nosymm opt=conical pop=full IO P(10/10=700005) IOP(5/97=100,10/97=100) geom=check guess=read ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,29=2,38=1/1,3; 2/9=110,12=2,15=1,40=1/2; 3/6=3,14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=700005,28=2,31=1,97=100/3; 6/7=3/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/6=3,14=-2,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5,97=100/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=700005,28=2,31=1,97=100/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Apr 18 15:57:58 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------------------------------------------------- CASSCF optimisation with state averaged orbitals, ground state. --------------------------------------------------------------- Z-Matrix taken from the checkpoint file: /work/vs13/tfulv/fulv_cas.chk Charge = 0 Multiplicity = 1 C,0,1.180001,0.,-0.142841 H,0,2.205718,0.,0.218913 C,0,0.735862,0.,-1.427578 H,0,1.328056,0.,-2.341539 C,0,-1.180001,0.,-0.142841 H,0,-2.205718,0.,0.218913 C,0,-0.735862,0.,-1.427578 H,0,-1.328056,0.,-2.341539 C,0,0.,0.,0.798237 C,0,0.,0.,2.153434 H,0,0.924734,0.,2.692067 H,0,-0.924734,0.,2.692067 Recover connectivity data from disk. NAtoms= 12 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 1 0 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 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 Thu Apr 18 15:57:58 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.3593 estimate D2E/DX2 ! ! R3 R(1,9) 1.5093 estimate D2E/DX2 ! ! R4 R(3,4) 1.089 estimate D2E/DX2 ! ! R5 R(3,7) 1.4717 estimate D2E/DX2 ! ! R6 R(5,6) 1.0876 estimate D2E/DX2 ! ! R7 R(5,7) 1.3593 estimate D2E/DX2 ! ! R8 R(5,9) 1.5093 estimate D2E/DX2 ! ! R9 R(7,8) 1.089 estimate D2E/DX2 ! ! R10 R(9,10) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.0702 estimate D2E/DX2 ! ! R12 R(10,12) 1.0702 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.4974 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.9999 estimate D2E/DX2 ! ! A3 A(3,1,9) 109.5027 estimate D2E/DX2 ! ! A4 A(1,3,4) 127.9886 estimate D2E/DX2 ! ! A5 A(1,3,7) 109.0705 estimate D2E/DX2 ! ! A6 A(4,3,7) 122.9409 estimate D2E/DX2 ! ! A7 A(6,5,7) 128.4974 estimate D2E/DX2 ! ! A8 A(6,5,9) 121.9999 estimate D2E/DX2 ! ! A9 A(7,5,9) 109.5027 estimate D2E/DX2 ! ! A10 A(3,7,5) 109.0705 estimate D2E/DX2 ! ! A11 A(3,7,8) 122.9409 estimate D2E/DX2 ! ! A12 A(5,7,8) 127.9886 estimate D2E/DX2 ! ! A13 A(1,9,5) 102.8537 estimate D2E/DX2 ! ! A14 A(1,9,10) 128.5732 estimate D2E/DX2 ! ! A15 A(5,9,10) 128.5732 estimate D2E/DX2 ! ! A16 A(9,10,11) 120.2197 estimate D2E/DX2 ! ! A17 A(9,10,12) 120.2197 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.5607 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,9,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,9,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,9,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,7,5) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,7,5) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(6,5,7,3) 180.0 estimate D2E/DX2 ! ! D14 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D15 D(9,5,7,3) 0.0 estimate D2E/DX2 ! ! D16 D(9,5,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(6,5,9,1) 180.0 estimate D2E/DX2 ! ! D18 D(6,5,9,10) 0.0 estimate D2E/DX2 ! ! D19 D(7,5,9,1) 0.0 estimate D2E/DX2 ! ! D20 D(7,5,9,10) 180.0 estimate D2E/DX2 ! ! D21 D(1,9,10,11) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,10,12) 180.0 estimate D2E/DX2 ! ! D23 D(5,9,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(5,9,10,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 Thu Apr 18 15:57:58 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180001 0.000000 -0.142841 2 1 0 2.205718 0.000000 0.218913 3 6 0 0.735862 0.000000 -1.427578 4 1 0 1.328056 0.000000 -2.341539 5 6 0 -1.180001 0.000000 -0.142841 6 1 0 -2.205718 0.000000 0.218913 7 6 0 -0.735862 0.000000 -1.427578 8 1 0 -1.328056 0.000000 -2.341539 9 6 0 0.000000 0.000000 0.798237 10 6 0 0.000000 0.000000 2.153434 11 1 0 0.924734 0.000000 2.692067 12 1 0 -0.924734 0.000000 2.692067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.359341 2.207127 0.000000 4 H 2.203677 2.706696 1.089045 0.000000 5 C 2.360002 3.404990 2.306747 3.335359 0.000000 6 H 3.404990 4.411436 3.371027 4.363883 1.087640 7 C 2.306747 3.371027 1.471724 2.257229 1.359341 8 H 3.335359 4.363883 2.257229 2.656112 2.203677 9 C 1.509314 2.280528 2.344301 3.409095 1.509314 10 C 2.581721 2.933865 3.655836 4.687058 2.581721 11 H 2.846377 2.785213 4.123972 5.049738 3.530809 12 H 3.530809 3.989514 4.441740 5.514730 2.846377 6 7 8 9 10 6 H 0.000000 7 C 2.207127 0.000000 8 H 2.706696 1.089045 0.000000 9 C 2.280528 2.344301 3.409095 0.000000 10 C 2.933865 3.655836 4.687058 1.355197 0.000000 11 H 3.989514 4.441740 5.514730 2.107540 1.070168 12 H 2.785213 4.123972 5.049738 2.107540 1.070168 11 12 11 H 0.000000 12 H 1.849468 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.2177149 3.6506737 2.5277396 Leave Link 202 at Thu Apr 18 15:57:58 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.5873676428 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 15:57:59 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.836D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Thu Apr 18 15:57:59 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 15:57:59 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/vs13/tfulv/fulv_cas.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Apr 18 15:58:00 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Apr 18 15:58:01 2013, MaxMem= 65536000 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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 CONVERGENCE = 1.00D-08 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 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.943967 ITN= 1 MaxIt= 64 E= -227.9439668689 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9439662898 DE= 5.79D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.9439661057 DE= 1.84D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.9439660455 DE= 6.01D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.9439660255 DE= 2.00D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.9439660188 DE= 6.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7609645583 ( 2) 0.7831609 ( 6) 0.4300996 ( 30) 0.1552648 ( 28) 0.1435941 ( 56)-0.1296413 ( 10)-0.1258700 ( 20) 0.1125992 ( 41)-0.0937739 ( 90)-0.0873615 ( 24) 0.0846994 ( 63)-0.0777710 ( 23) 0.0741331 ( 12)-0.0740126 ( 36)-0.0708361 ( 57)-0.0702426 ( 7)-0.0696444 ( 48)-0.0648453 ( 107) 0.0644411 ( 9)-0.0634009 ( 72)-0.0614240 ( 79)-0.0597257 ( 66) 0.0560962 ( 64)-0.0556375 ( 22)-0.0554493 ( 117)-0.0472806 ( 105) 0.0449548 ( 73) 0.0424005 ( 120)-0.0405547 ( 42) 0.0388959 ( 143)-0.0363863 ( 50)-0.0356144 ( 71)-0.0354398 ( 113) 0.0353351 ( 106) 0.0319606 ( 104)-0.0311319 ( 108)-0.0310314 ( 49)-0.0273202 ( 25) 0.0262633 ( 122)-0.0250857 ( 147) 0.0248466 ( 168) 0.0239204 ( 55)-0.0217211 ( 82)-0.0215695 ( 35)-0.0211227 ( 81) 0.0207520 ( 78)-0.0195725 ( 34)-0.0193676 ( 153) 0.0190398 ( 174) 0.0177470 ( 152) 0.0176282 ( ( 2) EIGENVALUE -227.9439660165 ( 1) 0.8413930 ( 4)-0.3117569 ( 11)-0.1557060 ( 21)-0.1511939 ( 15)-0.1424746 ( 33) 0.1378652 ( 52)-0.1245077 ( 18)-0.1074845 ( 3)-0.0971349 ( 13)-0.0902332 ( 14)-0.0864482 ( 40)-0.0857707 ( 47)-0.0803629 ( 60)-0.0682537 ( 5) 0.0477508 ( 92) 0.0446750 ( 45)-0.0443359 ( 58) 0.0438061 ( 62)-0.0427499 ( 69)-0.0420684 ( 43)-0.0418065 ( 38)-0.0403178 ( 26) 0.0393627 ( 29)-0.0393598 ( 101)-0.0376033 ( 8) 0.0370894 ( 123)-0.0363948 ( 110) 0.0353345 ( 37)-0.0337051 ( 76)-0.0327690 ( 136)-0.0319858 ( 70) 0.0305504 ( 99) 0.0273217 ( 154)-0.0250037 ( 125)-0.0247157 ( 98) 0.0230595 ( 67) 0.0215575 ( 59)-0.0198508 ( 162) 0.0195557 ( 84) 0.0193275 ( 86) 0.0182855 ( 95)-0.0174226 ( 68)-0.0172086 ( 17) 0.0166321 ( 27)-0.0165124 ( 83) 0.0165017 ( 158) 0.0163303 ( 85)-0.0159351 ( 103)-0.0159031 ( 137) 0.0156479 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191188D+01 2 0.172161D-01 0.175747D+01 3 -0.457251D-13 -0.110555D-12 0.183377D+01 4 0.119980D+00 0.677845D+00 0.531543D-12 0.273102D+00 5 -0.143901D-12 -0.358294D-12 0.165923D+00 -0.573711D-13 0.103448D+00 6 -0.607930D-01 0.348205D+00 0.320426D-12 0.125314D+00 -0.102919D-13 6 6 0.120327D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189764D+01 2 -0.172161D-01 0.162926D+01 3 -0.390495D-15 0.239910D-12 0.103127D+01 4 -0.119980D+00 -0.677845D+00 -0.521031D-13 0.115842D+01 5 -0.538749D-12 0.286229D-12 -0.165923D+00 0.146028D-12 0.132759D+00 6 0.607930D-01 -0.348205D+00 -0.633292D-13 -0.125314D+00 -0.109494D-13 6 6 0.150652D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190476D+01 2 0.722340D-08 0.169336D+01 3 -0.230578D-13 0.646775D-13 0.143252D+01 4 -0.895556D-09 0.404482D-07 0.239720D-12 0.715763D+00 5 -0.341325D-12 -0.360326D-13 0.112809D-08 0.443283D-13 0.118103D+00 6 0.135573D-07 0.269502D-07 0.128549D-12 -0.309866D-07 -0.106206D-13 6 6 0.135490D+00 MCSCF converged. Leave Link 510 at Thu Apr 18 15:58:05 2013, MaxMem= 65536000 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 Thu Apr 18 15:58:06 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Thu Apr 18 15:58:06 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) 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= 0.1830015 Derivative Coupling -0.0231724604 0.0000000000 0.0460381220 -0.0022090847 0.0000000000 -0.0005368476 -0.0134432783 0.0000000000 -0.0044043078 0.0006666417 0.0000000000 -0.0017209636 -0.0231724604 0.0000000000 -0.0460381220 -0.0022090847 0.0000000000 0.0005368476 -0.0134432783 0.0000000000 0.0044043078 0.0006666417 0.0000000000 0.0017209636 0.0819673971 0.0000000000 0.0000000000 -0.0055968257 0.0000000000 0.0000000000 -0.0000271040 0.0000000000 -0.0005862378 -0.0000271040 0.0000000000 0.0005862378 Unscaled Gradient Difference -0.0381407688 0.0000000000 0.1594986933 0.0023366710 0.0000000000 -0.0003746380 -0.1376444604 0.0000000000 -0.1227307726 -0.0006200358 0.0000000000 0.0005808560 0.0381407688 0.0000000000 0.1594986933 -0.0023366710 0.0000000000 -0.0003746380 0.1376444604 0.0000000000 -0.1227307726 0.0006200358 0.0000000000 0.0005808560 0.0000000000 0.0000000000 -0.2658280773 0.0000000000 0.0000000000 0.1947170792 -0.0033207017 0.0000000000 -0.0014186398 0.0033207017 0.0000000000 -0.0014186398 Gradient of iOther State 0.0304799844 0.0000000000 -0.1719999007 0.0027768919 0.0000000000 0.0059797453 0.1171556402 0.0000000000 0.1246716001 0.0022151990 0.0000000000 -0.0089257058 -0.0304799844 0.0000000000 -0.1719999007 -0.0027768919 0.0000000000 0.0059797453 -0.1171556402 0.0000000000 0.1246716001 -0.0022151990 0.0000000000 -0.0089257058 0.0000000000 0.0000000000 0.2877165581 0.0000000000 0.0000000000 -0.1710713308 -0.0031236665 0.0000000000 -0.0080483525 0.0031236665 0.0000000000 -0.0080483525 Gradient of iVec State. -0.0076607845 0.0000000000 -0.0125012074 0.0051135629 0.0000000000 0.0056051073 -0.0204888202 0.0000000000 0.0019408275 0.0015951632 0.0000000000 -0.0083448498 0.0076607845 0.0000000000 -0.0125012074 -0.0051135629 0.0000000000 0.0056051073 0.0204888202 0.0000000000 0.0019408275 -0.0015951632 0.0000000000 -0.0083448498 0.0000000000 0.0000000000 0.0218884808 0.0000000000 0.0000000000 0.0236457484 -0.0064443681 0.0000000000 -0.0094669923 0.0064443681 0.0000000000 -0.0094669923 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 90.00 degrees. The length**2 of DerCp is:0.0125 and GrDif is:0.2304 But the length of DerCp is:0.1117 and GrDif is:0.4800 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1117) and UGrDif(L=0.4800) is 90.00 degs Angle of Force (L=0.0533) and UGrDif(L=0.4800) is 88.60 degs Angle of Force (L=0.0533) and DerCp (L=0.1117) is 90.00 degs Projected Gradient of iVec State. -0.0075575284 0.0000000000 -0.0129330080 0.0051072369 0.0000000000 0.0056061216 -0.0201161842 0.0000000000 0.0022730886 0.0015968418 0.0000000000 -0.0083464223 0.0075575284 0.0000000000 -0.0129330080 -0.0051072369 0.0000000000 0.0056061216 0.0201161842 0.0000000000 0.0022730886 -0.0015968418 0.0000000000 -0.0083464223 0.0000000000 0.0000000000 0.0226081401 0.0000000000 0.0000000000 0.0231186034 -0.0064353782 0.0000000000 -0.0094631517 0.0064353782 0.0000000000 -0.0094631517 Projected Ivec Gradient: RMS= 0.00887 MAX= 0.02312 Leave Link 1003 at Thu Apr 18 15:58:08 2013, MaxMem= 65536000 cpu: 2.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00000 0.01249 -0.03723 -0.02485 0.70061 2 2S 0.00042 -0.00551 -0.00691 -0.00603 0.02475 3 2PX -0.00015 0.00310 0.00096 0.00101 -0.00094 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00014 -0.00270 0.00323 0.00322 -0.00095 6 2 H 1S -0.00006 0.00001 0.00041 0.00021 -0.00457 7 3 C 1S 0.00037 0.02026 0.70026 0.70118 0.03763 8 2S -0.00006 0.00065 0.03020 0.02121 -0.00388 9 2PX 0.00001 0.00010 -0.00330 0.00281 -0.00139 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.00005 -0.00001 0.00160 0.00153 -0.00280 12 4 H 1S -0.00001 -0.00019 -0.00471 -0.00460 -0.00006 13 5 C 1S 0.00000 0.01249 0.03723 -0.02485 -0.70061 14 2S 0.00042 -0.00551 0.00691 -0.00603 -0.02475 15 2PX 0.00015 -0.00310 0.00096 -0.00101 -0.00094 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.00014 -0.00270 -0.00323 0.00322 0.00095 18 6 H 1S -0.00006 0.00001 -0.00041 0.00021 0.00457 19 7 C 1S 0.00037 0.02026 -0.70026 0.70118 -0.03763 20 2S -0.00006 0.00065 -0.03020 0.02121 0.00388 21 2PX -0.00001 -0.00010 -0.00330 -0.00281 -0.00139 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00005 -0.00001 -0.00160 0.00153 0.00280 24 8 H 1S -0.00001 -0.00019 0.00471 -0.00460 0.00006 25 9 C 1S -0.02723 0.99131 0.00000 -0.02790 0.00000 26 2S -0.00880 0.03511 0.00000 -0.00047 0.00000 27 2PX 0.00000 0.00000 0.00041 0.00000 -0.00470 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00467 0.00059 0.00000 0.00015 0.00000 30 10 C 1S 0.99182 0.02792 0.00000 -0.00129 0.00000 31 2S 0.03655 -0.00651 0.00000 0.00000 0.00000 32 2PX 0.00000 0.00000 -0.00006 0.00000 0.00029 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00164 0.00452 0.00000 -0.00001 0.00000 35 11 H 1S -0.00697 -0.00015 0.00000 0.00000 -0.00010 36 12 H 1S -0.00697 -0.00015 0.00000 0.00000 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.70112 -0.11091 0.00626 -0.14539 0.07747 2 2S 0.02516 0.28097 -0.00787 0.40753 -0.22941 3 2PX -0.00078 -0.07152 -0.01208 0.00455 0.02759 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00078 -0.03643 0.10353 -0.07324 -0.09089 6 2 H 1S -0.00475 0.04962 0.00603 0.12587 -0.08569 7 3 C 1S 0.02504 -0.11307 0.08757 -0.10025 -0.09230 8 2S -0.00455 0.28297 -0.23819 0.27660 0.27916 9 2PX -0.00104 -0.03857 0.03797 0.10420 -0.06810 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.00316 0.07370 -0.01174 0.09200 -0.12243 12 4 H 1S -0.00015 0.04932 -0.06130 0.08377 0.13694 13 5 C 1S 0.70112 -0.11091 0.00626 0.14539 0.07747 14 2S 0.02516 0.28097 -0.00787 -0.40753 -0.22941 15 2PX 0.00078 0.07152 0.01208 0.00455 -0.02759 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ -0.00078 -0.03643 0.10353 0.07324 -0.09089 18 6 H 1S -0.00475 0.04962 0.00603 -0.12587 -0.08569 19 7 C 1S 0.02504 -0.11307 0.08757 0.10025 -0.09230 20 2S -0.00455 0.28297 -0.23819 -0.27660 0.27916 21 2PX 0.00104 0.03857 -0.03797 0.10420 0.06810 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00316 0.07370 -0.01174 -0.09200 -0.12243 24 8 H 1S -0.00015 0.04932 -0.06130 -0.08377 0.13694 25 9 C 1S -0.01730 -0.11071 -0.13344 0.00000 0.06450 26 2S -0.00887 0.27985 0.35898 0.00000 -0.20036 27 2PX 0.00000 0.00000 0.00000 0.12354 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00365 -0.04347 0.14214 0.00000 0.19182 30 10 C 1S -0.00056 -0.04787 -0.16971 0.00000 -0.12409 31 2S 0.00038 0.12444 0.45537 0.00000 0.35935 32 2PX 0.00000 0.00000 0.00000 0.02185 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00010 -0.04889 -0.09262 0.00000 0.07229 35 11 H 1S -0.00011 0.02435 0.12170 0.01000 0.15369 36 12 H 1S -0.00011 0.02435 0.12170 -0.01000 0.15369 11 12 13 14 15 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.06356 0.07142 -0.01072 0.03083 -0.02973 2 2S -0.20606 -0.22612 0.01879 -0.10228 0.09495 3 2PX -0.05574 -0.26662 -0.12501 -0.08908 -0.28405 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.20842 0.05072 -0.14168 0.05440 -0.21390 6 2 H 1S -0.16928 -0.25984 -0.10336 -0.10371 -0.26197 7 3 C 1S -0.09907 -0.01350 0.01266 -0.02435 -0.01373 8 2S 0.30600 0.03921 -0.05386 0.08417 0.03686 9 2PX 0.12911 -0.18942 -0.07752 0.03346 -0.03595 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.07538 -0.03098 0.26550 -0.11816 0.32049 12 4 H 1S 0.22092 -0.03182 -0.21479 0.14302 -0.24386 13 5 C 1S -0.06356 0.07142 -0.01072 -0.03083 0.02973 14 2S 0.20606 -0.22612 0.01879 0.10228 -0.09495 15 2PX -0.05574 0.26662 0.12501 -0.08908 -0.28405 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.20842 0.05072 -0.14168 -0.05440 0.21390 18 6 H 1S 0.16928 -0.25984 -0.10336 0.10371 0.26197 19 7 C 1S 0.09907 -0.01350 0.01266 0.02435 0.01373 20 2S -0.30600 0.03921 -0.05386 -0.08417 -0.03686 21 2PX 0.12911 0.18942 0.07752 0.03346 -0.03595 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.07538 -0.03098 0.26550 0.11816 -0.32049 24 8 H 1S -0.22092 -0.03182 -0.21479 -0.14302 0.24386 25 9 C 1S 0.00000 -0.09757 0.07509 0.00000 0.00000 26 2S 0.00000 0.30341 -0.24187 0.00000 0.00000 27 2PX -0.21801 0.00000 0.00000 0.14503 0.07072 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 -0.03907 -0.16412 0.00000 0.00000 30 10 C 1S 0.00000 0.03629 -0.04404 0.00000 0.00000 31 2S 0.00000 -0.11453 0.15402 0.00000 0.00000 32 2PX -0.12788 0.00000 0.00000 0.49207 0.05994 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.16741 0.30688 0.00000 0.00000 35 11 H 1S -0.07593 -0.11359 0.18396 0.35609 0.04203 36 12 H 1S 0.07593 -0.11359 0.18396 -0.35609 -0.04203 16 17 18 19 20 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.00806 -0.00660 -0.02018 0.00000 0.00000 2 2S -0.04014 0.02489 0.08902 0.00000 0.00000 3 2PX 0.04787 -0.18951 -0.29361 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.35996 0.08095 5 2PZ -0.29647 -0.09796 0.26277 0.00000 0.00000 6 2 H 1S -0.07612 -0.21431 -0.17708 0.00000 0.00000 7 3 C 1S -0.01815 0.02229 -0.00647 0.00000 0.00000 8 2S 0.05555 -0.09126 0.02840 0.00000 0.00000 9 2PX 0.13108 0.45523 -0.01971 0.00000 0.00000 10 2PY 0.00000 0.00000 0.00000 0.41588 -0.33867 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-0.01217 0.00001 -0.00031 -0.00062 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.00185 29 2PZ -0.00091 0.00014 -0.01076 -0.00157 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00044 0.00000 0.00010 0.00000 0.00000 32 2PX -0.00019 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 34 2PZ -0.00036 0.00000 0.00025 0.00000 0.00000 35 11 H 1S 0.00042 0.00000 0.00000 0.00000 0.00000 36 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2PZ 0.60450 12 4 H 1S 0.17552 0.58973 13 5 C 1S 0.00005 0.00000 2.07135 14 2S -0.00401 0.00050 -0.05495 0.84529 15 2PX -0.00299 0.00028 0.00000 0.00000 0.61782 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ -0.00007 0.00054 0.00000 0.00000 0.00000 18 6 H 1S 0.00006 -0.00003 -0.00704 0.14173 0.22853 19 7 C 1S 0.00000 0.00011 0.00000 -0.00282 -0.00071 20 2S 0.00000 -0.00772 -0.00283 0.03814 0.00933 21 2PX 0.00000 -0.01090 -0.00096 0.01556 -0.00444 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00050 -0.00219 -0.00692 0.10142 0.01760 24 8 H 1S -0.00219 -0.00144 0.00013 -0.00716 -0.00018 25 9 C 1S 0.00011 0.00000 0.00000 -0.00162 -0.00283 26 2S -0.00942 0.00056 -0.00156 0.03338 0.05863 27 2PX -0.00297 0.00027 -0.00314 0.06928 0.03896 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00866 0.00067 -0.00160 0.03165 0.04472 30 10 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 31 2S 0.00022 0.00000 0.00002 -0.00217 -0.00075 32 2PX 0.00001 0.00000 0.00001 -0.00171 -0.00011 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00037 -0.00001 0.00004 -0.00375 -0.00232 35 11 H 1S 0.00002 0.00000 0.00000 0.00038 0.00031 36 12 H 1S -0.00002 0.00000 0.00001 -0.00124 -0.00012 16 17 18 19 20 16 2PY 0.85703 17 2PZ 0.00000 0.61406 18 6 H 1S 0.00000 0.02540 0.59010 19 7 C 1S 0.00000 -0.00707 0.00013 2.07060 20 2S 0.00000 0.10495 -0.00725 -0.05359 0.82275 21 2PX 0.00000 0.03471 -0.00700 0.00000 0.00000 22 2PY 0.14476 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.10970 -0.00692 0.00000 0.00000 24 8 H 1S 0.00000 -0.01400 -0.00174 -0.00708 0.14525 25 9 C 1S 0.00000 -0.00195 0.00010 0.00000 0.00007 26 2S 0.00000 0.04168 -0.00699 0.00007 -0.00742 27 2PX 0.00000 0.07124 -0.01217 0.00001 -0.00031 28 2PY 0.02015 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00299 -0.00091 0.00014 -0.01076 30 10 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00444 -0.00044 0.00000 0.00010 32 2PX 0.00000 -0.00157 -0.00019 0.00000 0.00001 33 2PY -0.00021 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00522 -0.00036 0.00000 0.00025 35 11 H 1S 0.00000 0.00052 -0.00001 0.00000 -0.00001 36 12 H 1S 0.00000 -0.00185 0.00042 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60844 22 2PY 0.00000 0.84153 23 2PZ 0.00000 0.00000 0.60450 24 8 H 1S 0.07721 0.00000 0.17552 0.58973 25 9 C 1S 0.00002 0.00000 0.00011 0.00000 2.07021 26 2S -0.00205 0.00000 -0.00942 0.00056 -0.05423 27 2PX -0.00062 0.00000 -0.00297 0.00027 0.00000 28 2PY 0.00000 -0.00185 0.00000 0.00000 0.00000 29 2PZ -0.00157 0.00000 -0.00866 0.00067 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S 0.00000 0.00000 0.00022 0.00000 -0.00294 32 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 -0.00015 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00037 -0.00001 -0.00832 35 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00017 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00017 26 27 28 29 30 26 2S 0.83828 27 2PX 0.00000 0.58912 28 2PY 0.00000 0.00000 0.79436 29 2PZ 0.00000 0.00000 0.00000 0.59694 30 10 C 1S -0.00280 0.00000 0.00000 -0.00783 2.06987 31 2S 0.03768 0.00000 0.00000 0.11324 -0.05199 32 2PX 0.00000 0.00385 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.14508 0.00000 0.00000 34 2PZ 0.12383 0.00000 0.00000 0.14676 0.00000 35 11 H 1S -0.00983 -0.00334 0.00000 -0.01264 -0.00728 36 12 H 1S -0.00983 -0.00334 0.00000 -0.01264 -0.00728 31 32 33 34 35 31 2S 0.79135 32 2PX 0.00000 0.61819 33 2PY 0.00000 0.00000 0.85070 34 2PZ 0.00000 0.00000 0.00000 0.59893 35 11 H 1S 0.14373 0.19290 0.00000 0.06572 0.58898 36 12 H 1S 0.14373 0.19290 0.00000 0.06572 -0.02206 36 36 12 H 1S 0.58898 Gross orbital populations: 1 1 1 C 1S 1.99298 2 2S 1.16544 3 2PX 0.96578 4 2PY 1.01128 5 2PZ 0.95902 6 2 H 1S 0.93811 7 3 C 1S 1.99285 8 2S 1.15025 9 2PX 0.94744 10 2PY 1.00316 11 2PZ 0.96589 12 4 H 1S 0.93832 13 5 C 1S 1.99298 14 2S 1.16544 15 2PX 0.96578 16 2PY 1.01128 17 2PZ 0.95902 18 6 H 1S 0.93811 19 7 C 1S 1.99285 20 2S 1.15025 21 2PX 0.94744 22 2PY 1.00316 23 2PZ 0.96589 24 8 H 1S 0.93832 25 9 C 1S 1.99284 26 2S 1.13689 27 2PX 0.90736 28 2PY 0.97604 29 2PZ 0.93715 30 10 C 1S 1.99284 31 2S 1.15987 32 2PX 1.00075 33 2PY 0.99507 34 2PZ 0.97065 35 11 H 1S 0.93475 36 12 H 1S 0.93475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895653 0.388613 0.550408 -0.021211 -0.049629 0.001172 2 H 0.388613 0.590100 -0.021041 -0.001738 0.001172 -0.000018 3 C 0.550408 -0.021041 4.840635 0.390901 -0.047716 0.001587 4 H -0.021211 -0.001738 0.390901 0.589732 0.001323 -0.000025 5 C -0.049629 0.001172 -0.047716 0.001323 4.895653 0.388613 6 H 0.001172 -0.000018 0.001587 -0.000025 0.388613 0.590100 7 C -0.047716 0.001587 0.409929 -0.020702 0.550408 -0.021041 8 H 0.001323 -0.000025 -0.020702 -0.001436 -0.021211 -0.001738 9 C 0.399983 -0.019968 -0.045208 0.001489 0.399983 -0.019968 10 C -0.022101 -0.000986 0.000815 -0.000015 -0.022101 -0.000986 11 H -0.003204 0.000424 0.000015 -0.000001 0.001211 -0.000012 12 H 0.001211 -0.000012 -0.000022 0.000000 -0.003204 0.000424 7 8 9 10 11 12 1 C -0.047716 0.001323 0.399983 -0.022101 -0.003204 0.001211 2 H 0.001587 -0.000025 -0.019968 -0.000986 0.000424 -0.000012 3 C 0.409929 -0.020702 -0.045208 0.000815 0.000015 -0.000022 4 H -0.020702 -0.001436 0.001489 -0.000015 -0.000001 0.000000 5 C 0.550408 -0.021211 0.399983 -0.022101 0.001211 -0.003204 6 H -0.021041 -0.001738 -0.019968 -0.000986 -0.000012 0.000424 7 C 4.840635 0.390901 -0.045208 0.000815 -0.000022 0.000015 8 H 0.390901 0.589732 0.001489 -0.000015 0.000000 -0.000001 9 C -0.045208 0.001489 4.780443 0.548558 -0.025652 -0.025652 10 C 0.000815 -0.000015 0.548558 4.825068 0.395058 0.395058 11 H -0.000022 0.000000 -0.025652 0.395058 0.588985 -0.022056 12 H 0.000015 -0.000001 -0.025652 0.395058 -0.022056 0.588985 Mulliken atomic charges: 1 1 C -0.094501 2 H 0.061894 3 C -0.059602 4 H 0.061683 5 C -0.094501 6 H 0.061894 7 C -0.059602 8 H 0.061683 9 C 0.049712 10 C -0.119168 11 H 0.065254 12 H 0.065254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032608 2 H 0.000000 3 C 0.002081 4 H 0.000000 5 C -0.032608 6 H 0.000000 7 C 0.002081 8 H 0.000000 9 C 0.049712 10 C 0.011341 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 501.2359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2727 Tot= 0.2727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8178 YY= -34.9739 ZZ= -30.6279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6554 YY= -2.5007 ZZ= 1.8453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4265 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6272 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0250 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.8496 YYYY= -28.2213 ZZZZ= -390.3131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.3187 XXZZ= -94.3829 YYZZ= -77.2219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.985873676428D+02 E-N=-9.283667903983D+02 KE= 2.261746837907D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.638747 2 O 0.000000 15.641781 3 O 0.000000 15.623282 4 O 0.000000 15.653304 5 O 0.000000 15.640828 6 O 0.000000 15.642695 7 O 0.000000 1.371192 8 O 0.000000 1.452673 9 O 0.000000 1.519634 10 O 0.000000 1.377659 11 O 0.000000 1.195974 12 O 0.000000 1.150306 13 O 0.000000 1.073139 14 O 0.000000 1.003791 15 O 0.000000 1.224645 16 O 0.000000 1.377635 17 O 0.000000 1.287465 18 O 0.000000 1.304582 19 O 0.000000 1.093398 20 O 0.000000 1.305275 21 O 0.000000 1.400323 22 V 0.000000 1.646435 23 V 0.000000 1.995158 24 V 0.000000 2.041370 25 V 0.000000 2.317582 26 V 0.000000 2.120217 27 V 0.000000 2.990849 28 V 0.000000 2.895101 29 V 0.000000 2.448638 30 V 0.000000 2.419821 31 V 0.000000 2.985626 32 V 0.000000 2.756919 33 V 0.000000 3.100084 34 V 0.000000 2.995217 35 V 0.000000 3.475516 36 V 0.000000 3.481519 Total kinetic energy from orbitals= 2.259566539831D+02 Leave Link 601 at Thu Apr 18 15:58:09 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007660784 0.000000000 0.012501207 2 1 -0.005113563 0.000000000 -0.005605107 3 6 0.020488820 0.000000000 -0.001940827 4 1 -0.001595163 0.000000000 0.008344850 5 6 -0.007660784 0.000000000 0.012501207 6 1 0.005113563 0.000000000 -0.005605107 7 6 -0.020488820 0.000000000 -0.001940827 8 1 0.001595163 0.000000000 0.008344850 9 6 0.000000000 0.000000000 -0.021888481 10 6 0.000000000 0.000000000 -0.023645748 11 1 0.006444368 0.000000000 0.009466992 12 1 -0.006444368 0.000000000 0.009466992 ------------------------------------------------------------------- Cartesian Forces: Max 0.023645748 RMS 0.008877376 Leave Link 716 at Thu Apr 18 15:58:09 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019786852 RMS 0.005345404 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00914 0.01422 0.01615 0.01747 0.01856 Eigenvalues --- 0.01921 0.02233 0.02681 0.02681 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.23045 0.25000 0.30292 0.30632 Eigenvalues --- 0.34659 0.34923 0.34923 0.35087 0.35087 Eigenvalues --- 0.37209 0.37209 0.48530 0.52566 0.53930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 18.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02271244 RMS(Int)= 0.00026472 Iteration 2 RMS(Cart)= 0.00031535 RMS(Int)= 0.00009074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00669 0.00000 -0.01906 -0.01906 2.03628 R2 2.56878 -0.00576 0.00000 -0.01056 -0.01062 2.55816 R3 2.85219 -0.00700 0.00000 -0.02347 -0.02331 2.82888 R4 2.05800 -0.00787 0.00000 -0.02254 -0.02254 2.03546 R5 2.78116 0.01979 0.00000 0.05703 0.05683 2.83799 R6 2.05534 -0.00669 0.00000 -0.01906 -0.01906 2.03628 R7 2.56878 -0.00576 0.00000 -0.01056 -0.01062 2.55816 R8 2.85219 -0.00700 0.00000 -0.02347 -0.02331 2.82888 R9 2.05800 -0.00787 0.00000 -0.02254 -0.02254 2.03546 R10 2.56095 -0.00471 0.00000 -0.00874 -0.00874 2.55221 R11 2.02232 0.01033 0.00000 0.02777 0.02777 2.05010 R12 2.02232 0.01033 0.00000 0.02777 0.02777 2.05010 A1 2.24270 -0.00070 0.00000 -0.00971 -0.00975 2.23295 A2 2.12930 0.00667 0.00000 0.03635 0.03630 2.16560 A3 1.91118 -0.00597 0.00000 -0.02664 -0.02655 1.88463 A4 2.23382 -0.00295 0.00000 -0.02104 -0.02092 2.21290 A5 1.90364 -0.00068 0.00000 0.00094 0.00070 1.90434 A6 2.14572 0.00363 0.00000 0.02010 0.02022 2.16595 A7 2.24270 -0.00070 0.00000 -0.00971 -0.00975 2.23295 A8 2.12930 0.00667 0.00000 0.03635 0.03630 2.16560 A9 1.91118 -0.00597 0.00000 -0.02664 -0.02655 1.88463 A10 1.90364 -0.00068 0.00000 0.00094 0.00070 1.90434 A11 2.14572 0.00363 0.00000 0.02010 0.02022 2.16595 A12 2.23382 -0.00295 0.00000 -0.02104 -0.02092 2.21290 A13 1.79514 0.01330 0.00000 0.05139 0.05171 1.84684 A14 2.24403 -0.00665 0.00000 -0.02570 -0.02585 2.21817 A15 2.24403 -0.00665 0.00000 -0.02570 -0.02585 2.21817 A16 2.09823 0.00333 0.00000 0.02080 0.02080 2.11903 A17 2.09823 0.00333 0.00000 0.02080 0.02080 2.11903 A18 2.08673 -0.00666 0.00000 -0.04160 -0.04160 2.04513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019787 0.000450 NO RMS Force 0.005345 0.000300 NO Maximum Displacement 0.069258 0.001800 NO RMS Displacement 0.022648 0.001200 NO Predicted change in Energy=-2.665997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Apr 18 15:58:09 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194095 0.000000 -0.136610 2 1 0 2.213991 0.000000 0.211150 3 6 0 0.750899 0.000000 -1.415725 4 1 0 1.354768 0.000000 -2.307648 5 6 0 -1.194095 0.000000 -0.136610 6 1 0 -2.213991 0.000000 0.211150 7 6 0 -0.750899 0.000000 -1.415725 8 1 0 -1.354768 0.000000 -2.307648 9 6 0 0.000000 0.000000 0.766210 10 6 0 0.000000 0.000000 2.116784 11 1 0 0.925874 0.000000 2.682193 12 1 0 -0.925874 0.000000 2.682193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077555 0.000000 3 C 1.353719 2.188004 0.000000 4 H 2.176975 2.661317 1.077119 0.000000 5 C 2.388189 3.425782 2.327903 3.348149 0.000000 6 H 3.425782 4.427981 3.381907 4.368110 1.077555 7 C 2.327903 3.381907 1.501797 2.286779 1.353719 8 H 3.348149 4.368110 2.286779 2.709537 2.176975 9 C 1.496979 2.282509 2.307529 3.359166 1.496979 10 C 2.550225 2.921163 3.611436 4.627201 2.550225 11 H 2.831536 2.786628 4.101652 5.008239 3.527027 12 H 3.527027 3.995597 4.427696 5.486332 2.831536 6 7 8 9 10 6 H 0.000000 7 C 2.188004 0.000000 8 H 2.661317 1.077119 0.000000 9 C 2.282509 2.307529 3.359166 0.000000 10 C 2.921163 3.611436 4.627201 1.350574 0.000000 11 H 3.995597 4.427696 5.486332 2.127964 1.084864 12 H 2.786628 4.101652 5.008239 2.127964 1.084864 11 12 11 H 0.000000 12 H 1.851747 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.0141681 3.7529634 2.5560078 Leave Link 202 at Thu Apr 18 15:58:09 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1166602188 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 15:58:09 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.838D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Thu Apr 18 15:58:10 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 15:58:10 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -228.145638446682 Leave Link 401 at Thu Apr 18 15:58:10 2013, MaxMem= 65536000 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Apr 18 15:58:11 2013, MaxMem= 65536000 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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 CONVERGENCE = 1.00D-08 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 0.000000 CU -0.000160 UV 0.000000 TOTAL -227.945941 ITN= 1 MaxIt= 64 E= -227.9457811551 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9458583930 DE=-7.72D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.9458634461 DE=-5.05D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.9458658998 DE=-2.45D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.9458667736 DE=-8.74D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.9458670951 DE=-3.21D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.9458672115 DE=-1.16D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -227.9458672530 DE=-4.15D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -227.9458672676 DE=-1.46D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 10 MaxIt= 64 E= -227.9458672727 DE=-5.13D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7539497473 ( 2) 0.7827661 ( 6) 0.4238579 ( 30) 0.1571884 ( 28) 0.1424623 ( 20) 0.1298408 ( 56)-0.1248810 ( 10)-0.1193792 ( 41)-0.0982350 ( 24) 0.0844750 ( 90)-0.0830708 ( 12)-0.0790687 ( 63)-0.0785932 ( 9)-0.0747624 ( 23) 0.0733589 ( 36)-0.0732957 ( 7)-0.0724766 ( 57)-0.0712441 ( 48)-0.0698148 ( 107) 0.0640426 ( 72)-0.0618514 ( 22)-0.0586545 ( 79)-0.0573535 ( 64)-0.0563923 ( 66) 0.0541417 ( 117)-0.0461512 ( 105) 0.0444175 ( 73) 0.0441808 ( 120)-0.0427608 ( 71)-0.0359011 ( 42) 0.0356845 ( 143)-0.0356085 ( 113) 0.0348249 ( 106) 0.0333392 ( 104)-0.0329648 ( 50)-0.0312866 ( 108)-0.0312720 ( 49)-0.0306198 ( 122)-0.0259286 ( 147) 0.0251152 ( 25) 0.0241280 ( 168) 0.0237366 ( 55)-0.0234724 ( 35)-0.0230284 ( 82)-0.0224327 ( 78)-0.0196404 ( 34)-0.0191385 ( 153) 0.0191045 ( 81) 0.0185763 ( 152) 0.0178935 ( 174) 0.0177955 ( ( 2) EIGENVALUE -227.9458672745 ( 1) 0.8461166 ( 4)-0.3048095 ( 11)-0.1603050 ( 21)-0.1465825 ( 15)-0.1334644 ( 33) 0.1306126 ( 52)-0.1240604 ( 18)-0.1085814 ( 13)-0.0966265 ( 14)-0.0894617 ( 3)-0.0890720 ( 47)-0.0882540 ( 40)-0.0830674 ( 60)-0.0662466 ( 45)-0.0468624 ( 5) 0.0465322 ( 58) 0.0445008 ( 38)-0.0443938 ( 8) 0.0438635 ( 92) 0.0437449 ( 43)-0.0419559 ( 62)-0.0407063 ( 69)-0.0399392 ( 101)-0.0395800 ( 29)-0.0391247 ( 123)-0.0363190 ( 26) 0.0359510 ( 37)-0.0344966 ( 110) 0.0328212 ( 136)-0.0303523 ( 70) 0.0303428 ( 76)-0.0298891 ( 125)-0.0264727 ( 99) 0.0260307 ( 154)-0.0238900 ( 67) 0.0230184 ( 98) 0.0216727 ( 84) 0.0200299 ( 162) 0.0194447 ( 86) 0.0175329 ( 68)-0.0174522 ( 95)-0.0172359 ( 158) 0.0167704 ( 83) 0.0167419 ( 31)-0.0164218 ( 59)-0.0163042 ( 103)-0.0158364 ( 137) 0.0158166 ( 17) 0.0150569 ( 159) 0.0150213 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191297D+01 2 0.142307D-01 0.176030D+01 3 0.138043D-12 -0.221632D-12 0.184301D+01 4 0.138081D+00 0.662048D+00 0.297749D-12 0.264621D+00 5 0.131162D-12 -0.273584D-11 0.162182D+00 -0.982633D-12 0.103751D+00 6 -0.509701D-01 0.349828D+00 0.191863D-11 0.117877D+00 -0.206294D-12 6 6 0.115350D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189505D+01 2 -0.142307D-01 0.162405D+01 3 0.376489D-14 0.273641D-12 0.103836D+01 4 -0.138081D+00 -0.662048D+00 -0.364209D-12 0.115393D+01 5 -0.520169D-12 0.244167D-11 -0.162182D+00 0.109891D-11 0.142904D+00 6 0.509701D-01 -0.349828D+00 -0.142734D-11 -0.117877D+00 0.383894D-13 6 6 0.145707D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190401D+01 2 -0.695949D-08 0.169218D+01 3 0.709040D-13 0.260043D-13 0.144068D+01 4 0.623582D-08 -0.345388D-07 -0.332302D-13 0.709277D+00 5 -0.194503D-12 -0.147088D-12 0.120278D-07 0.581381D-13 0.123327D+00 6 -0.607727D-08 -0.272210D-07 0.245648D-12 0.264610D-07 -0.839522D-13 6 6 0.130528D+00 MCSCF converged. Leave Link 510 at Thu Apr 18 15:58:15 2013, MaxMem= 65536000 cpu: 4.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 Thu Apr 18 15:58:15 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Thu Apr 18 15:58:16 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) 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= 0.1919175 Derivative Coupling -0.0242468593 0.0000000000 0.0468568124 -0.0022189069 0.0000000000 -0.0005129745 -0.0142190181 0.0000000000 -0.0056786264 0.0008241176 0.0000000000 -0.0017543637 -0.0242468593 0.0000000000 -0.0468568124 -0.0022189069 0.0000000000 0.0005129745 -0.0142190181 0.0000000000 0.0056786264 0.0008241176 0.0000000000 0.0017543637 0.0855264667 0.0000000000 0.0000000000 -0.0056994282 0.0000000000 0.0000000000 -0.0000528525 0.0000000000 -0.0005518858 -0.0000528525 0.0000000000 0.0005518858 Unscaled Gradient Difference -0.0381082441 0.0000000000 0.1592953871 0.0024578965 0.0000000000 -0.0002741709 -0.1329217773 0.0000000000 -0.1249317907 -0.0006540041 0.0000000000 0.0006689359 0.0381082441 0.0000000000 0.1592953871 -0.0024578965 0.0000000000 -0.0002741709 0.1329217773 0.0000000000 -0.1249317907 0.0006540041 0.0000000000 0.0006689359 0.0000000000 0.0000000000 -0.2620310493 0.0000000000 0.0000000000 0.1955908297 -0.0032180479 0.0000000000 -0.0015382515 0.0032180479 0.0000000000 -0.0015382515 Gradient of iOther State 0.0454624955 0.0000000000 -0.1601330627 -0.0040798168 0.0000000000 -0.0002874886 0.1377282230 0.0000000000 0.1264026112 -0.0006747808 0.0000000000 0.0027444361 -0.0454624955 0.0000000000 -0.1601330627 0.0040798168 0.0000000000 -0.0002874886 -0.1377282230 0.0000000000 0.1264026112 0.0006747808 0.0000000000 0.0027444361 0.0000000000 0.0000000000 0.2585706688 0.0000000000 0.0000000000 -0.2003523791 0.0065206460 0.0000000000 0.0021643593 -0.0065206460 0.0000000000 0.0021643593 Gradient of iVec State. 0.0073542514 0.0000000000 -0.0008376756 -0.0016219202 0.0000000000 -0.0005616596 0.0048064457 0.0000000000 0.0014708205 -0.0013287849 0.0000000000 0.0034133720 -0.0073542514 0.0000000000 -0.0008376756 0.0016219202 0.0000000000 -0.0005616596 -0.0048064457 0.0000000000 0.0014708205 0.0013287849 0.0000000000 0.0034133720 0.0000000000 0.0000000000 -0.0034603804 0.0000000000 0.0000000000 -0.0047615495 0.0033025981 0.0000000000 0.0006261077 -0.0033025981 0.0000000000 0.0006261077 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 90.00 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.2272 But the length of DerCp is:0.1158 and GrDif is:0.4766 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1158) and UGrDif(L=0.4766) is 90.00 degs Angle of Force (L=0.0158) and UGrDif(L=0.4766) is 109.55 degs Angle of Force (L=0.0158) and DerCp (L=0.1158) is 90.00 degs Projected Gradient of iVec State. 0.0069312016 0.0000000000 0.0009307046 -0.0015946345 0.0000000000 -0.0005647032 0.0033308459 0.0000000000 0.0000839196 -0.0013360451 0.0000000000 0.0034207980 -0.0069312016 0.0000000000 0.0009307046 0.0015946345 0.0000000000 -0.0005647032 -0.0033308459 0.0000000000 0.0000839196 0.0013360451 0.0000000000 0.0034207980 0.0000000000 0.0000000000 -0.0063692565 0.0000000000 0.0000000000 -0.0025902439 0.0032668737 0.0000000000 0.0006090312 -0.0032668737 0.0000000000 0.0006090312 Projected Ivec Gradient: RMS= 0.00248 MAX= 0.00693 Leave Link 1003 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007354251 0.000000000 0.000837676 2 1 0.001621920 0.000000000 0.000561660 3 6 -0.004806446 0.000000000 -0.001470820 4 1 0.001328785 0.000000000 -0.003413372 5 6 0.007354251 0.000000000 0.000837676 6 1 -0.001621920 0.000000000 0.000561660 7 6 0.004806446 0.000000000 -0.001470820 8 1 -0.001328785 0.000000000 -0.003413372 9 6 0.000000000 0.000000000 0.003460380 10 6 0.000000000 0.000000000 0.004761549 11 1 -0.003302598 0.000000000 -0.000626108 12 1 0.003302598 0.000000000 -0.000626108 ------------------------------------------------------------------- Cartesian Forces: Max 0.007354251 RMS 0.002635624 Leave Link 716 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005593121 RMS 0.002072350 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00900 0.01399 0.01582 0.01718 0.01839 Eigenvalues --- 0.01896 0.02215 0.02681 0.02681 0.14860 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16137 Eigenvalues --- 0.22000 0.25000 0.25492 0.29713 0.30699 Eigenvalues --- 0.34772 0.34923 0.35025 0.35087 0.36461 Eigenvalues --- 0.37209 0.41673 0.48600 0.53468 0.57019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 20.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00813035 RMS(Int)= 0.00001917 Iteration 2 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03628 0.00172 0.00000 0.00304 0.00304 2.03932 R2 2.55816 0.00392 0.00000 0.00540 0.00540 2.56356 R3 2.82888 -0.00078 0.00000 -0.00317 -0.00317 2.82571 R4 2.03546 0.00357 0.00000 0.00706 0.00706 2.04252 R5 2.83799 -0.00559 0.00000 -0.00966 -0.00966 2.82832 R6 2.03628 0.00172 0.00000 0.00304 0.00304 2.03932 R7 2.55816 0.00392 0.00000 0.00540 0.00540 2.56356 R8 2.82888 -0.00078 0.00000 -0.00317 -0.00317 2.82571 R9 2.03546 0.00357 0.00000 0.00706 0.00706 2.04252 R10 2.55221 0.00351 0.00000 0.00472 0.00472 2.55693 R11 2.05010 -0.00314 0.00000 -0.00546 -0.00546 2.04464 R12 2.05010 -0.00314 0.00000 -0.00546 -0.00546 2.04464 A1 2.23295 -0.00204 0.00000 -0.00731 -0.00731 2.22564 A2 2.16560 -0.00206 0.00000 -0.00550 -0.00550 2.16010 A3 1.88463 0.00411 0.00000 0.01281 0.01281 1.89744 A4 2.21290 0.00157 0.00000 0.00578 0.00578 2.21868 A5 1.90434 -0.00148 0.00000 -0.00517 -0.00517 1.89916 A6 2.16595 -0.00009 0.00000 -0.00061 -0.00061 2.16534 A7 2.23295 -0.00204 0.00000 -0.00731 -0.00731 2.22564 A8 2.16560 -0.00206 0.00000 -0.00550 -0.00550 2.16010 A9 1.88463 0.00411 0.00000 0.01281 0.01281 1.89744 A10 1.90434 -0.00148 0.00000 -0.00517 -0.00517 1.89916 A11 2.16595 -0.00009 0.00000 -0.00061 -0.00061 2.16534 A12 2.21290 0.00157 0.00000 0.00578 0.00578 2.21868 A13 1.84684 -0.00524 0.00000 -0.01528 -0.01528 1.83156 A14 2.21817 0.00262 0.00000 0.00764 0.00764 2.22581 A15 2.21817 0.00262 0.00000 0.00764 0.00764 2.22581 A16 2.11903 0.00081 0.00000 0.00481 0.00481 2.12384 A17 2.11903 0.00081 0.00000 0.00481 0.00481 2.12384 A18 2.04513 -0.00162 0.00000 -0.00961 -0.00961 2.03551 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.023072 0.001800 NO RMS Displacement 0.008117 0.001200 NO Predicted change in Energy=-2.740546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185835 0.000000 -0.137900 2 1 0 2.207993 0.000000 0.208200 3 6 0 0.748342 0.000000 -1.421996 4 1 0 1.353762 0.000000 -2.317379 5 6 0 -1.185835 0.000000 -0.137900 6 1 0 -2.207993 0.000000 0.208200 7 6 0 -0.748342 0.000000 -1.421996 8 1 0 -1.353762 0.000000 -2.317379 9 6 0 0.000000 0.000000 0.772995 10 6 0 0.000000 0.000000 2.126066 11 1 0 0.920687 0.000000 2.694402 12 1 0 -0.920687 0.000000 2.694402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079163 0.000000 3 C 1.356577 2.188177 0.000000 4 H 2.185939 2.666132 1.080853 0.000000 5 C 2.371670 3.411429 2.321625 3.346593 0.000000 6 H 3.411429 4.415986 3.376012 4.366308 1.079163 7 C 2.321625 3.376012 1.496685 2.284853 1.356577 8 H 3.346593 4.366308 2.284853 2.707524 2.185939 9 C 1.495304 2.279084 2.319052 3.373882 1.495304 10 C 2.555728 2.924627 3.626122 4.645092 2.555728 11 H 2.844685 2.799707 4.120004 5.030457 3.529783 12 H 3.529783 3.996228 4.441890 5.503732 2.844685 6 7 8 9 10 6 H 0.000000 7 C 2.188177 0.000000 8 H 2.666132 1.080853 0.000000 9 C 2.279084 2.319052 3.373882 0.000000 10 C 2.924627 3.626122 4.645092 1.353071 0.000000 11 H 3.996228 4.441890 5.503732 2.130603 1.081975 12 H 2.799707 4.120004 5.030457 2.130603 1.081975 11 12 11 H 0.000000 12 H 1.841374 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.0965998 3.7183257 2.5481155 Leave Link 202 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.9938764734 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.844D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 15:58:18 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -228.145609280038 Leave Link 401 at Thu Apr 18 15:58:19 2013, MaxMem= 65536000 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Apr 18 15:58:20 2013, MaxMem= 65536000 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 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 0.000000 CU -0.000015 UV 0.000000 TOTAL -227.946089 ITN= 1 MaxIt= 64 E= -227.9460734491 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9461273593 DE=-5.39D-05 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.9461300426 DE=-2.68D-06 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.9461304530 DE=-4.10D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.9461305330 DE=-7.99D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.9461305499 DE=-1.69D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -227.9461305539 DE=-3.96D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7588559581 ( 2) 0.7838295 ( 6) 0.4244540 ( 30) 0.1559522 ( 28) 0.1415153 ( 20) 0.1270845 ( 56)-0.1241615 ( 10)-0.1204837 ( 41)-0.0968891 ( 24) 0.0836834 ( 90)-0.0831483 ( 63)-0.0788297 ( 12)-0.0787608 ( 23) 0.0736623 ( 36)-0.0730631 ( 7)-0.0728034 ( 9)-0.0724266 ( 57)-0.0711973 ( 48)-0.0697718 ( 107) 0.0640994 ( 72)-0.0617947 ( 22)-0.0583759 ( 79)-0.0575995 ( 64)-0.0556483 ( 66) 0.0545543 ( 117)-0.0461819 ( 105) 0.0443603 ( 73) 0.0439098 ( 120)-0.0425908 ( 42) 0.0361732 ( 71)-0.0358189 ( 143)-0.0354609 ( 113) 0.0348135 ( 106) 0.0329193 ( 104)-0.0328323 ( 50)-0.0317504 ( 108)-0.0312124 ( 49)-0.0299958 ( 122)-0.0257412 ( 147) 0.0249292 ( 25) 0.0243408 ( 168) 0.0235940 ( 55)-0.0233798 ( 35)-0.0228388 ( 82)-0.0223968 ( 78)-0.0193233 ( 34)-0.0192171 ( 153) 0.0189481 ( 81) 0.0189074 ( 174) 0.0177780 ( 152) 0.0177288 ( ( 2) EIGENVALUE -227.9461305549 ( 1) 0.8442489 ( 4)-0.3073270 ( 11)-0.1605632 ( 21)-0.1478260 ( 15)-0.1354513 ( 33) 0.1312630 ( 52)-0.1239280 ( 18)-0.1075779 ( 13)-0.0970181 ( 3)-0.0910304 ( 14)-0.0892486 ( 47)-0.0876656 ( 40)-0.0832848 ( 60)-0.0664053 ( 5) 0.0471531 ( 45)-0.0467147 ( 58) 0.0448600 ( 92) 0.0442606 ( 38)-0.0438475 ( 8) 0.0431225 ( 43)-0.0422294 ( 62)-0.0407068 ( 69)-0.0400816 ( 101)-0.0392531 ( 29)-0.0390473 ( 26) 0.0367799 ( 123)-0.0364477 ( 37)-0.0346968 ( 110) 0.0332718 ( 70) 0.0307129 ( 136)-0.0306725 ( 76)-0.0305490 ( 125)-0.0265183 ( 99) 0.0263624 ( 154)-0.0241017 ( 67) 0.0231317 ( 98) 0.0219844 ( 84) 0.0201484 ( 162) 0.0194436 ( 86) 0.0178807 ( 68)-0.0174939 ( 95)-0.0172101 ( 83) 0.0169967 ( 158) 0.0167331 ( 59)-0.0166140 ( 31)-0.0162690 ( 103)-0.0160253 ( 137) 0.0159155 ( 17) 0.0152868 ( 159) 0.0151141 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191245D+01 2 0.149982D-01 0.175812D+01 3 -0.354200D-13 -0.177248D-12 0.184030D+01 4 0.136160D+00 0.665410D+00 0.618652D-12 0.268514D+00 5 -0.121514D-12 -0.801132D-12 0.164060D+00 -0.208956D-12 0.104504D+00 6 -0.520140D-01 0.347621D+00 0.524352D-12 0.119426D+00 -0.293384D-13 6 6 0.116114D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189592D+01 2 -0.149982D-01 0.162673D+01 3 -0.775759D-13 0.223197D-12 0.103644D+01 4 -0.136160D+00 -0.665410D+00 -0.212018D-12 0.115493D+01 5 -0.136078D-12 0.303638D-12 -0.164060D+00 0.133617D-12 0.141034D+00 6 0.520139D-01 -0.347621D+00 -0.362415D-12 -0.119426D+00 0.620127D-13 6 6 0.144939D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190418D+01 2 0.522039D-08 0.169243D+01 3 -0.564979D-13 0.229749D-13 0.143837D+01 4 -0.351038D-07 0.844959D-07 0.203317D-12 0.711723D+00 5 -0.128796D-12 -0.248747D-12 -0.725983D-07 -0.376697D-13 0.122769D+00 6 -0.692624D-07 -0.297019D-07 0.809685D-13 -0.111005D-07 0.163371D-13 6 6 0.130526D+00 MCSCF converged. Leave Link 510 at Thu Apr 18 15:58:23 2013, MaxMem= 65536000 cpu: 3.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 Thu Apr 18 15:58:23 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Thu Apr 18 15:58:24 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) 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= 0.1872746 Derivative Coupling -0.0242558470 0.0000000000 0.0472809806 -0.0021976773 0.0000000000 -0.0005054005 -0.0140712649 0.0000000000 -0.0056843127 0.0008046381 0.0000000000 -0.0017334729 -0.0242558470 0.0000000000 -0.0472809806 -0.0021976773 0.0000000000 0.0005054005 -0.0140712649 0.0000000000 0.0056843127 0.0008046381 0.0000000000 0.0017334729 0.0851430893 0.0000000000 0.0000000000 -0.0056080465 0.0000000000 0.0000000000 -0.0000473703 0.0000000000 -0.0005437595 -0.0000473703 0.0000000000 0.0005437595 Unscaled Gradient Difference -0.0390706408 0.0000000000 0.1592186270 0.0024690238 0.0000000000 -0.0002684734 -0.1333637194 0.0000000000 -0.1241249056 -0.0006326473 0.0000000000 0.0006605718 0.0390706408 0.0000000000 0.1592186270 -0.0024690238 0.0000000000 -0.0002684734 0.1333637194 0.0000000000 -0.1241249056 0.0006326473 0.0000000000 0.0006605718 0.0000000000 -0.0000000001 -0.2622949169 0.0000000000 0.0000000001 0.1944710146 -0.0032347766 0.0000000000 -0.0015738686 0.0032347766 0.0000000000 -0.0015738686 Gradient of iOther State 0.0387901858 0.0000000001 -0.1588273875 -0.0030132481 0.0000000000 0.0002543991 0.1340227334 0.0000000000 0.1240045620 0.0006043200 0.0000000000 -0.0008474275 -0.0387901858 0.0000000000 -0.1588273875 0.0030132481 0.0000000000 0.0002543991 -0.1340227334 0.0000000000 0.1240045620 -0.0006043200 0.0000000000 -0.0008474275 0.0000000000 0.0000000000 0.2614091912 0.0000000000 -0.0000000001 -0.1942595176 0.0035474384 0.0000000000 0.0018410171 -0.0035474384 0.0000000000 0.0018410171 Gradient of iVec State. -0.0002804550 0.0000000001 0.0003912395 -0.0005442243 0.0000000000 -0.0000140743 0.0006590140 -0.0000000001 -0.0001203436 -0.0000283273 0.0000000000 -0.0001868557 0.0002804550 0.0000000000 0.0003912395 0.0005442243 0.0000000000 -0.0000140743 -0.0006590140 0.0000000000 -0.0001203436 0.0000283273 0.0000000000 -0.0001868557 0.0000000000 -0.0000000001 -0.0008857257 0.0000000000 0.0000000001 0.0002114971 0.0003126618 0.0000000000 0.0002671485 -0.0003126618 0.0000000000 0.0002671485 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 90.00 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.2268 But the length of DerCp is:0.1158 and GrDif is:0.4762 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1158) and UGrDif(L=0.4762) is 90.00 degs Angle of Force (L=0.0018) and UGrDif(L=0.4762) is 71.62 degs Angle of Force (L=0.0018) and DerCp (L=0.1158) is 90.00 degs Projected Gradient of iVec State. -0.0002342354 0.0000000001 0.0002028881 -0.0005471451 0.0000000000 -0.0000137567 0.0008167798 -0.0000000001 0.0000264928 -0.0000275789 0.0000000000 -0.0001876372 0.0002342354 0.0000000000 0.0002028881 0.0005471451 0.0000000000 -0.0000137567 -0.0008167798 0.0000000000 0.0000264928 0.0000275789 0.0000000000 -0.0001876372 0.0000000000 -0.0000000001 -0.0005754377 0.0000000000 0.0000000001 -0.0000185570 0.0003164884 0.0000000000 0.0002690103 -0.0003164884 0.0000000000 0.0002690103 Projected Ivec Gradient: RMS= 0.00028 MAX= 0.00082 Leave Link 1003 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 2.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280455 0.000000000 -0.000391240 2 1 0.000544224 0.000000000 0.000014074 3 6 -0.000659014 0.000000000 0.000120344 4 1 0.000028327 0.000000000 0.000186856 5 6 -0.000280455 0.000000000 -0.000391240 6 1 -0.000544224 0.000000000 0.000014074 7 6 0.000659014 0.000000000 0.000120344 8 1 -0.000028327 0.000000000 0.000186856 9 6 0.000000000 0.000000000 0.000885726 10 6 0.000000000 0.000000000 -0.000211497 11 1 -0.000312662 0.000000000 -0.000267148 12 1 0.000312662 0.000000000 -0.000267148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885726 RMS 0.000297802 Leave Link 716 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000745794 RMS 0.000233282 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00904 0.01400 0.01590 0.01716 0.01844 Eigenvalues --- 0.01897 0.02217 0.02681 0.02681 0.14679 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16244 Eigenvalues --- 0.22000 0.25000 0.27309 0.29956 0.30677 Eigenvalues --- 0.34781 0.34923 0.35085 0.35087 0.36701 Eigenvalues --- 0.37209 0.40053 0.48554 0.53208 0.58865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 17.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101626 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03932 0.00052 0.00000 0.00150 0.00150 2.04082 R2 2.56356 -0.00020 0.00000 -0.00028 -0.00028 2.56328 R3 2.82571 0.00048 0.00000 0.00158 0.00158 2.82730 R4 2.04252 -0.00014 0.00000 -0.00021 -0.00021 2.04231 R5 2.82832 -0.00036 0.00000 -0.00139 -0.00139 2.82694 R6 2.03932 0.00052 0.00000 0.00150 0.00150 2.04082 R7 2.56356 -0.00020 0.00000 -0.00028 -0.00028 2.56328 R8 2.82571 0.00048 0.00000 0.00158 0.00158 2.82730 R9 2.04252 -0.00014 0.00000 -0.00021 -0.00021 2.04231 R10 2.55693 -0.00075 0.00000 -0.00121 -0.00121 2.55572 R11 2.04464 -0.00041 0.00000 -0.00119 -0.00119 2.04345 R12 2.04464 -0.00041 0.00000 -0.00119 -0.00119 2.04345 A1 2.22564 0.00000 0.00000 -0.00040 -0.00040 2.22525 A2 2.16010 0.00033 0.00000 0.00146 0.00146 2.16156 A3 1.89744 -0.00034 0.00000 -0.00107 -0.00107 1.89638 A4 2.21868 -0.00028 0.00000 -0.00114 -0.00114 2.21754 A5 1.89916 0.00029 0.00000 0.00093 0.00093 1.90010 A6 2.16534 -0.00001 0.00000 0.00020 0.00020 2.16555 A7 2.22564 0.00000 0.00000 -0.00040 -0.00040 2.22525 A8 2.16010 0.00033 0.00000 0.00146 0.00146 2.16156 A9 1.89744 -0.00034 0.00000 -0.00107 -0.00107 1.89638 A10 1.89916 0.00029 0.00000 0.00093 0.00093 1.90010 A11 2.16534 -0.00001 0.00000 0.00020 0.00020 2.16555 A12 2.21868 -0.00028 0.00000 -0.00114 -0.00114 2.21754 A13 1.83156 0.00009 0.00000 0.00027 0.00027 1.83183 A14 2.22581 -0.00004 0.00000 -0.00013 -0.00013 2.22568 A15 2.22581 -0.00004 0.00000 -0.00013 -0.00013 2.22568 A16 2.12384 -0.00004 0.00000 -0.00023 -0.00023 2.12361 A17 2.12384 -0.00004 0.00000 -0.00023 -0.00023 2.12361 A18 2.03551 0.00009 0.00000 0.00046 0.00046 2.03597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.003772 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-4.291127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186620 0.000000 -0.137801 2 1 0 2.209989 0.000000 0.207192 3 6 0 0.747975 0.000000 -1.421347 4 1 0 1.353516 0.000000 -2.316515 5 6 0 -1.186620 0.000000 -0.137801 6 1 0 -2.209989 0.000000 0.207192 7 6 0 -0.747975 0.000000 -1.421347 8 1 0 -1.353516 0.000000 -2.316515 9 6 0 0.000000 0.000000 0.773445 10 6 0 0.000000 0.000000 2.125875 11 1 0 0.920282 0.000000 2.693668 12 1 0 -0.920282 0.000000 2.693668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079956 0.000000 3 C 1.356429 2.188521 0.000000 4 H 2.185097 2.665078 1.080743 0.000000 5 C 2.373240 3.414084 2.321669 3.346504 0.000000 6 H 3.414084 4.419978 3.376639 4.366654 1.079956 7 C 2.321669 3.376639 1.495950 2.284205 1.356429 8 H 3.346504 4.366654 2.284205 2.707032 2.185097 9 C 1.496140 2.281380 2.318745 3.373404 1.496140 10 C 2.555835 2.926669 3.625224 4.644010 2.555835 11 H 2.843967 2.801054 4.118621 5.028879 3.529341 12 H 3.529341 3.997644 4.440319 5.502008 2.843967 6 7 8 9 10 6 H 0.000000 7 C 2.188521 0.000000 8 H 2.665078 1.080743 0.000000 9 C 2.281380 2.318745 3.373404 0.000000 10 C 2.926669 3.625224 4.644010 1.352430 0.000000 11 H 3.997644 4.440319 5.502008 2.129360 1.081345 12 H 2.801054 4.118621 5.028879 2.129360 1.081345 11 12 11 H 0.000000 12 H 1.840564 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.0905790 3.7200371 2.5483221 Leave Link 202 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.9934136413 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.843D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 15:58:26 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Apr 18 15:58:27 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Apr 18 15:58:28 2013, MaxMem= 65536000 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 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 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.946136 ITN= 1 MaxIt= 64 E= -227.9461351948 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9461345867 DE= 6.08D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.9461343073 DE= 2.79D-07 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.9461342413 DE= 6.60D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.9461342262 DE= 1.50D-08 Acc= 1.00D-08 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -227.9461342226 DE= 3.61D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7584224922 ( 2) 0.7838799 ( 6) 0.4244802 ( 30) 0.1559957 ( 28) 0.1417011 ( 20) 0.1266353 ( 56)-0.1244641 ( 10)-0.1205588 ( 41)-0.0968435 ( 24) 0.0836570 ( 90)-0.0832900 ( 63)-0.0787581 ( 12)-0.0786256 ( 23) 0.0736447 ( 36)-0.0729874 ( 7)-0.0725989 ( 9)-0.0721900 ( 57)-0.0711404 ( 48)-0.0695349 ( 107) 0.0640929 ( 72)-0.0617787 ( 22)-0.0582641 ( 79)-0.0576688 ( 64)-0.0557131 ( 66) 0.0545586 ( 117)-0.0462138 ( 105) 0.0443835 ( 73) 0.0438765 ( 120)-0.0425305 ( 42) 0.0362573 ( 71)-0.0358064 ( 143)-0.0355023 ( 113) 0.0348374 ( 106) 0.0328895 ( 104)-0.0327608 ( 50)-0.0318068 ( 108)-0.0312100 ( 49)-0.0299433 ( 122)-0.0257157 ( 147) 0.0249358 ( 25) 0.0244413 ( 168) 0.0236189 ( 55)-0.0233247 ( 35)-0.0227994 ( 82)-0.0223801 ( 78)-0.0193651 ( 34)-0.0192094 ( 81) 0.0189665 ( 153) 0.0189652 ( 174) 0.0177686 ( 152) 0.0177365 ( ( 2) EIGENVALUE -227.9461342217 ( 1) 0.8444072 ( 4)-0.3071393 ( 11)-0.1601461 ( 21)-0.1478641 ( 15)-0.1355831 ( 33) 0.1314276 ( 52)-0.1239737 ( 18)-0.1076985 ( 13)-0.0966578 ( 3)-0.0911360 ( 14)-0.0891347 ( 47)-0.0873887 ( 40)-0.0833964 ( 60)-0.0664801 ( 5) 0.0471149 ( 45)-0.0466430 ( 58) 0.0447441 ( 92) 0.0441991 ( 38)-0.0437759 ( 8) 0.0429517 ( 43)-0.0421801 ( 62)-0.0408027 ( 69)-0.0401545 ( 101)-0.0392079 ( 29)-0.0390865 ( 26) 0.0368114 ( 123)-0.0364032 ( 37)-0.0346145 ( 110) 0.0333007 ( 136)-0.0306995 ( 70) 0.0306508 ( 76)-0.0305606 ( 125)-0.0264327 ( 99) 0.0263608 ( 154)-0.0241100 ( 67) 0.0230266 ( 98) 0.0220073 ( 84) 0.0200918 ( 162) 0.0194480 ( 86) 0.0178541 ( 68)-0.0174764 ( 95)-0.0172225 ( 83) 0.0169516 ( 59)-0.0167426 ( 158) 0.0167069 ( 31)-0.0161992 ( 103)-0.0160018 ( 137) 0.0158820 ( 17) 0.0153601 ( 159) 0.0151117 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191248D+01 2 0.150434D-01 0.175857D+01 3 0.660006D-13 -0.354977D-12 0.184029D+01 4 0.135691D+00 0.665605D+00 0.787697D-12 0.268094D+00 5 0.274102D-12 -0.211064D-11 0.163939D+00 -0.757399D-12 0.104368D+00 6 -0.522833D-01 0.347882D+00 0.117188D-11 0.119663D+00 -0.169227D-12 6 6 0.116197D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189595D+01 2 -0.150434D-01 0.162691D+01 3 -0.527091D-13 0.292879D-12 0.103634D+01 4 -0.135691D+00 -0.665605D+00 -0.644817D-12 0.115487D+01 5 -0.403540D-13 0.167256D-11 -0.163939D+00 0.528124D-12 0.140745D+00 6 0.522833D-01 -0.347882D+00 -0.873440D-12 -0.119663D+00 0.974241D-13 6 6 0.145182D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190422D+01 2 0.142687D-07 0.169274D+01 3 0.664578D-14 -0.310486D-13 0.143831D+01 4 -0.690110D-07 0.201110D-07 0.714401D-13 0.711484D+00 5 0.116874D-12 -0.219040D-12 -0.119366D-06 -0.114638D-12 0.122557D+00 6 -0.407969D-07 0.881209D-07 0.149218D-12 -0.329428D-07 -0.359014D-13 6 6 0.130690D+00 MCSCF converged. Leave Link 510 at Thu Apr 18 15:58:32 2013, MaxMem= 65536000 cpu: 3.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 Thu Apr 18 15:58:32 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Thu Apr 18 15:58:32 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) 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= 0.1877117 Derivative Coupling -0.0242053151 0.0000000000 0.0471472778 -0.0021990378 0.0000000000 -0.0005012153 -0.0140652359 0.0000000000 -0.0056029894 0.0008034011 0.0000000000 -0.0017359682 -0.0242053151 0.0000000000 -0.0471472778 -0.0021990378 0.0000000000 0.0005012153 -0.0140652359 0.0000000000 0.0056029894 0.0008034011 0.0000000000 0.0017359682 0.0850530800 0.0000000000 0.0000000000 -0.0056275333 0.0000000000 0.0000000000 -0.0000465858 0.0000000000 -0.0005460950 -0.0000465858 0.0000000000 0.0005460950 Unscaled Gradient Difference -0.0389431828 -0.0000000001 0.1592353240 0.0024687112 0.0000000000 -0.0002814456 -0.1335475773 0.0000000001 -0.1241295282 -0.0006337268 0.0000000000 0.0006521810 0.0389431828 0.0000000000 0.1592353240 -0.0024687112 0.0000000000 -0.0002814456 0.1335475773 0.0000000001 -0.1241295282 0.0006337268 0.0000000000 0.0006521810 0.0000000000 0.0000000000 -0.2625570349 0.0000000000 -0.0000000001 0.1947570139 -0.0032454521 0.0000000000 -0.0015765207 0.0032454521 0.0000000000 -0.0015765207 Gradient of iOther State 0.0387773348 -0.0000000001 -0.1593607931 -0.0022456819 0.0000000000 0.0003673279 0.1336227590 0.0000000000 0.1242081830 0.0006233538 0.0000000000 -0.0006899018 -0.0387773348 0.0000000000 -0.1593607931 0.0022456819 0.0000000000 0.0003673279 -0.1336227590 -0.0000000001 0.1242081830 -0.0006233538 0.0000000000 -0.0006899018 0.0000000000 0.0000000002 0.2626072960 0.0000000000 0.0000000000 -0.1946337484 0.0031045322 0.0000000000 0.0014884101 -0.0031045322 0.0000000000 0.0014884101 Gradient of iVec State. -0.0001658480 -0.0000000001 -0.0001254691 0.0002230294 0.0000000000 0.0000858823 0.0000751817 0.0000000001 0.0000786548 -0.0000103730 0.0000000000 -0.0000377207 0.0001658480 -0.0000000001 -0.0001254691 -0.0002230294 0.0000000000 0.0000858823 -0.0000751817 0.0000000000 0.0000786548 0.0000103730 0.0000000000 -0.0000377207 0.0000000000 0.0000000002 0.0000502611 0.0000000000 -0.0000000001 0.0001232655 -0.0001409200 0.0000000000 -0.0000881106 0.0001409200 0.0000000000 -0.0000881106 The angle between DerCp and UGrDif has cos= 0.000 and it is: 1.571 rad or : 90.00 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.2271 But the length of DerCp is:0.1156 and GrDif is:0.4766 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1156) and UGrDif(L=0.4766) is 90.00 degs Angle of Force (L=0.0005) and UGrDif(L=0.4766) is 101.85 degs Angle of Force (L=0.0005) and DerCp (L=0.1156) is 90.00 degs Projected Gradient of iVec State. -0.0001750428 -0.0000000001 -0.0000878727 0.0002236122 0.0000000000 0.0000858159 0.0000436502 0.0000000001 0.0000493470 -0.0000105226 0.0000000000 -0.0000375667 0.0001750428 -0.0000000001 -0.0000878727 -0.0002236122 0.0000000000 0.0000858159 -0.0000436502 0.0000000000 0.0000493470 0.0000105226 0.0000000000 -0.0000375667 0.0000000000 0.0000000002 -0.0000117303 0.0000000000 -0.0000000001 0.0001692489 -0.0001416862 0.0000000000 -0.0000884828 0.0001416862 0.0000000000 -0.0000884828 Projected Ivec Gradient: RMS= 0.00009 MAX= 0.00022 Leave Link 1003 at Thu Apr 18 15:58:34 2013, MaxMem= 65536000 cpu: 2.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165848 0.000000000 0.000125469 2 1 -0.000223029 0.000000000 -0.000085882 3 6 -0.000075182 0.000000000 -0.000078655 4 1 0.000010373 0.000000000 0.000037721 5 6 -0.000165848 0.000000000 0.000125469 6 1 0.000223029 0.000000000 -0.000085882 7 6 0.000075182 0.000000000 -0.000078655 8 1 -0.000010373 0.000000000 0.000037721 9 6 0.000000000 0.000000000 -0.000050261 10 6 0.000000000 0.000000000 -0.000123266 11 1 0.000140920 0.000000000 0.000088111 12 1 -0.000140920 0.000000000 0.000088111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223029 RMS 0.000091353 Leave Link 716 at Thu Apr 18 15:58:34 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000238778 RMS 0.000059923 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- 0.00904 0.01399 0.01590 0.01715 0.01844 Eigenvalues --- 0.01896 0.02217 0.02681 0.02681 0.14081 Eigenvalues --- 0.15777 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.22000 0.25000 0.27107 0.28932 0.30677 Eigenvalues --- 0.34352 0.34923 0.35087 0.36224 0.37209 Eigenvalues --- 0.39174 0.45720 0.48559 0.53112 0.59675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 17.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017425 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04082 -0.00024 0.00000 -0.00054 -0.00054 2.04028 R2 2.56328 0.00004 0.00000 0.00005 0.00005 2.56333 R3 2.82730 -0.00004 0.00000 -0.00006 -0.00006 2.82724 R4 2.04231 -0.00003 0.00000 -0.00007 -0.00007 2.04224 R5 2.82694 -0.00007 0.00000 -0.00022 -0.00022 2.82672 R6 2.04082 -0.00024 0.00000 -0.00054 -0.00054 2.04028 R7 2.56328 0.00004 0.00000 0.00005 0.00005 2.56333 R8 2.82730 -0.00004 0.00000 -0.00006 -0.00006 2.82724 R9 2.04231 -0.00003 0.00000 -0.00007 -0.00007 2.04224 R10 2.55572 0.00005 0.00000 0.00004 0.00004 2.55576 R11 2.04345 0.00017 0.00000 0.00035 0.00035 2.04379 R12 2.04345 0.00017 0.00000 0.00035 0.00035 2.04379 A1 2.22525 -0.00003 0.00000 -0.00014 -0.00014 2.22511 A2 2.16156 -0.00001 0.00000 0.00006 0.00006 2.16162 A3 1.89638 0.00003 0.00000 0.00008 0.00008 1.89646 A4 2.21754 -0.00002 0.00000 -0.00018 -0.00018 2.21736 A5 1.90010 -0.00002 0.00000 -0.00002 -0.00002 1.90007 A6 2.16555 0.00004 0.00000 0.00020 0.00020 2.16575 A7 2.22525 -0.00003 0.00000 -0.00014 -0.00014 2.22511 A8 2.16156 -0.00001 0.00000 0.00006 0.00006 2.16162 A9 1.89638 0.00003 0.00000 0.00008 0.00008 1.89646 A10 1.90010 -0.00002 0.00000 -0.00002 -0.00002 1.90007 A11 2.16555 0.00004 0.00000 0.00020 0.00020 2.16575 A12 2.21754 -0.00002 0.00000 -0.00018 -0.00018 2.21736 A13 1.83183 -0.00003 0.00000 -0.00012 -0.00012 1.83171 A14 2.22568 0.00002 0.00000 0.00006 0.00006 2.22574 A15 2.22568 0.00002 0.00000 0.00006 0.00006 2.22574 A16 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A17 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A18 2.03597 0.00000 0.00000 -0.00001 -0.00001 2.03597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.219706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.08 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.3564 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4961 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0807 -DE/DX = 0.0 ! ! R5 R(3,7) 1.496 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.08 -DE/DX = -0.0002 ! ! R7 R(5,7) 1.3564 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4961 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3524 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0813 -DE/DX = 0.0002 ! ! R12 R(10,12) 1.0813 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 127.4973 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8484 -DE/DX = 0.0 ! ! A3 A(3,1,9) 108.6543 -DE/DX = 0.0 ! ! A4 A(1,3,4) 127.0558 -DE/DX = 0.0 ! ! A5 A(1,3,7) 108.8676 -DE/DX = 0.0 ! ! A6 A(4,3,7) 124.0766 -DE/DX = 0.0 ! ! A7 A(6,5,7) 127.4973 -DE/DX = 0.0 ! ! A8 A(6,5,9) 123.8484 -DE/DX = 0.0 ! ! A9 A(7,5,9) 108.6543 -DE/DX = 0.0 ! ! A10 A(3,7,5) 108.8676 -DE/DX = 0.0 ! ! A11 A(3,7,8) 124.0766 -DE/DX = 0.0 ! ! A12 A(5,7,8) 127.0558 -DE/DX = 0.0 ! ! A13 A(1,9,5) 104.9563 -DE/DX = 0.0 ! ! A14 A(1,9,10) 127.5219 -DE/DX = 0.0 ! ! A15 A(5,9,10) 127.5219 -DE/DX = 0.0 ! ! A16 A(9,10,11) 121.6737 -DE/DX = 0.0 ! ! A17 A(9,10,12) 121.6737 -DE/DX = 0.0 ! ! A18 A(11,10,12) 116.6527 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,9,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,9,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,7,5) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(6,5,7,3) 180.0 -DE/DX = 0.0 ! ! D14 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D15 D(9,5,7,3) 0.0 -DE/DX = 0.0 ! ! D16 D(9,5,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(6,5,9,1) 180.0 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) 0.0 -DE/DX = 0.0 ! ! D19 D(7,5,9,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,9,10) 180.0 -DE/DX = 0.0 ! ! D21 D(1,9,10,11) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,10,12) 180.0 -DE/DX = 0.0 ! ! D23 D(5,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(5,9,10,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.005 Angstoms. Leave Link 103 at Thu Apr 18 15:58:35 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186620 0.000000 -0.137801 2 1 0 2.209989 0.000000 0.207192 3 6 0 0.747975 0.000000 -1.421347 4 1 0 1.353516 0.000000 -2.316515 5 6 0 -1.186620 0.000000 -0.137801 6 1 0 -2.209989 0.000000 0.207192 7 6 0 -0.747975 0.000000 -1.421347 8 1 0 -1.353516 0.000000 -2.316515 9 6 0 0.000000 0.000000 0.773445 10 6 0 0.000000 0.000000 2.125875 11 1 0 0.920282 0.000000 2.693668 12 1 0 -0.920282 0.000000 2.693668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079956 0.000000 3 C 1.356429 2.188521 0.000000 4 H 2.185097 2.665078 1.080743 0.000000 5 C 2.373240 3.414084 2.321669 3.346504 0.000000 6 H 3.414084 4.419978 3.376639 4.366654 1.079956 7 C 2.321669 3.376639 1.495950 2.284205 1.356429 8 H 3.346504 4.366654 2.284205 2.707032 2.185097 9 C 1.496140 2.281380 2.318745 3.373404 1.496140 10 C 2.555835 2.926669 3.625224 4.644010 2.555835 11 H 2.843967 2.801054 4.118621 5.028879 3.529341 12 H 3.529341 3.997644 4.440319 5.502008 2.843967 6 7 8 9 10 6 H 0.000000 7 C 2.188521 0.000000 8 H 2.665078 1.080743 0.000000 9 C 2.281380 2.318745 3.373404 0.000000 10 C 2.926669 3.625224 4.644010 1.352430 0.000000 11 H 3.997644 4.440319 5.502008 2.129360 1.081345 12 H 2.801054 4.118621 5.028879 2.129360 1.081345 11 12 11 H 0.000000 12 H 1.840564 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.0905790 3.7200371 2.5483221 Leave Link 202 at Thu Apr 18 15:58:35 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. 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6 H 1S 0.00004 -0.00002 -0.00725 0.14472 0.22876 19 7 C 1S 0.00000 0.00010 0.00000 -0.00281 -0.00071 20 2S 0.00000 -0.00725 -0.00279 0.03628 0.00909 21 2PX 0.00000 -0.01049 -0.00093 0.01485 -0.00439 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00076 -0.00194 -0.00694 0.10093 0.01703 24 8 H 1S -0.00194 -0.00112 0.00013 -0.00749 -0.00022 25 9 C 1S 0.00012 0.00000 0.00000 -0.00171 -0.00302 26 2S -0.00992 0.00062 -0.00165 0.03464 0.06076 27 2PX -0.00325 0.00030 -0.00331 0.07042 0.04107 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00890 0.00072 -0.00162 0.03148 0.04487 30 10 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 31 2S 0.00025 0.00000 0.00002 -0.00240 -0.00085 32 2PX 0.00001 0.00000 0.00002 -0.00185 -0.00013 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00041 -0.00001 0.00004 -0.00391 -0.00242 35 11 H 1S 0.00002 0.00000 0.00000 0.00038 0.00032 36 12 H 1S -0.00002 0.00000 0.00001 -0.00126 -0.00013 16 17 18 19 20 16 2PY 0.85517 17 2PZ 0.00000 0.61904 18 6 H 1S 0.00000 0.02494 0.58424 19 7 C 1S 0.00000 -0.00721 0.00013 2.07073 20 2S 0.00000 0.10629 -0.00749 -0.05390 0.82814 21 2PX 0.00000 0.03379 -0.00718 0.00000 0.00000 22 2PY 0.14611 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.11216 -0.00709 0.00000 0.00000 24 8 H 1S 0.00000 -0.01477 -0.00190 -0.00725 0.14536 25 9 C 1S 0.00000 -0.00198 0.00010 0.00000 0.00008 26 2S 0.00000 0.04172 -0.00679 0.00008 -0.00809 27 2PX 0.00000 0.07074 -0.01168 0.00001 -0.00039 28 2PY 0.02131 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00112 -0.00082 0.00015 -0.01148 30 10 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00487 -0.00047 0.00000 0.00012 32 2PX 0.00000 -0.00163 -0.00020 0.00000 0.00001 33 2PY -0.00029 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00544 -0.00039 0.00000 0.00028 35 11 H 1S 0.00000 0.00053 -0.00001 0.00000 -0.00001 36 12 H 1S 0.00000 -0.00187 0.00038 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60610 22 2PY 0.00000 0.84102 23 2PZ 0.00000 0.00000 0.60565 24 8 H 1S 0.08036 0.00000 0.17355 0.58831 25 9 C 1S 0.00003 0.00000 0.00012 0.00000 2.07011 26 2S -0.00229 0.00000 -0.00992 0.00062 -0.05367 27 2PX -0.00062 0.00000 -0.00325 0.00030 0.00000 28 2PY 0.00000 -0.00202 0.00000 0.00000 0.00000 29 2PZ -0.00171 0.00000 -0.00890 0.00072 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S 0.00000 0.00000 0.00025 0.00000 -0.00296 32 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00041 -0.00001 -0.00822 35 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00015 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00015 26 27 28 29 30 26 2S 0.82894 27 2PX 0.00000 0.58446 28 2PY 0.00000 0.00000 0.79653 29 2PZ 0.00000 0.00000 0.00000 0.59960 30 10 C 1S -0.00284 0.00000 0.00000 -0.00809 2.06994 31 2S 0.03781 0.00000 0.00000 0.11746 -0.05233 32 2PX 0.00000 0.00387 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.14523 0.00000 0.00000 34 2PZ 0.12018 0.00000 0.00000 0.14674 0.00000 35 11 H 1S -0.00908 -0.00319 0.00000 -0.01232 -0.00700 36 12 H 1S -0.00908 -0.00319 0.00000 -0.01232 -0.00700 31 32 33 34 35 31 2S 0.79694 32 2PX 0.00000 0.61838 33 2PY 0.00000 0.00000 0.84712 34 2PZ 0.00000 0.00000 0.00000 0.59738 35 11 H 1S 0.14069 0.19041 0.00000 0.06826 0.59653 36 12 H 1S 0.14069 0.19041 0.00000 0.06826 -0.02350 36 36 12 H 1S 0.59653 Gross orbital populations: 1 1 1 C 1S 1.99294 2 2S 1.16073 3 2PX 0.96950 4 2PY 1.01246 5 2PZ 0.96284 6 2 H 1S 0.93463 7 3 C 1S 1.99289 8 2S 1.15362 9 2PX 0.94388 10 2PY 1.00165 11 2PZ 0.96626 12 4 H 1S 0.93822 13 5 C 1S 1.99294 14 2S 1.16073 15 2PX 0.96950 16 2PY 1.01246 17 2PZ 0.96284 18 6 H 1S 0.93463 19 7 C 1S 1.99289 20 2S 1.15362 21 2PX 0.94388 22 2PY 1.00165 23 2PZ 0.96626 24 8 H 1S 0.93822 25 9 C 1S 1.99278 26 2S 1.13041 27 2PX 0.90849 28 2PY 0.98034 29 2PZ 0.93871 30 10 C 1S 1.99287 31 2S 1.16186 32 2PX 0.99553 33 2PY 0.99144 34 2PZ 0.96974 35 11 H 1S 0.93929 36 12 H 1S 0.93929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890724 0.391165 0.550753 -0.022352 -0.047031 0.001122 2 H 0.391165 0.584241 -0.021626 -0.001898 0.001122 -0.000017 3 C 0.550753 -0.021626 4.843845 0.392031 -0.046338 0.001559 4 H -0.022352 -0.001898 0.392031 0.588314 0.001249 -0.000024 5 C -0.047031 0.001122 -0.046338 0.001249 4.890724 0.391165 6 H 0.001122 -0.000017 0.001559 -0.000024 0.391165 0.584241 7 C -0.046338 0.001559 0.404967 -0.019586 0.550753 -0.021626 8 H 0.001249 -0.000024 -0.019586 -0.001120 -0.022352 -0.001898 9 C 0.404832 -0.019195 -0.048212 0.001629 0.404832 -0.019195 10 C -0.023625 -0.001063 0.000914 -0.000018 -0.023625 -0.001063 11 H -0.003251 0.000381 0.000017 -0.000001 0.001222 -0.000010 12 H 0.001222 -0.000010 -0.000024 0.000001 -0.003251 0.000381 7 8 9 10 11 12 1 C -0.046338 0.001249 0.404832 -0.023625 -0.003251 0.001222 2 H 0.001559 -0.000024 -0.019195 -0.001063 0.000381 -0.000010 3 C 0.404967 -0.019586 -0.048212 0.000914 0.000017 -0.000024 4 H -0.019586 -0.001120 0.001629 -0.000018 -0.000001 0.000001 5 C 0.550753 -0.022352 0.404832 -0.023625 0.001222 -0.003251 6 H -0.021626 -0.001898 -0.019195 -0.001063 -0.000010 0.000381 7 C 4.843845 0.392031 -0.048212 0.000914 -0.000024 0.000017 8 H 0.392031 0.588314 0.001629 -0.000018 0.000001 -0.000001 9 C -0.048212 0.001629 4.772305 0.549180 -0.024435 -0.024435 10 C 0.000914 -0.000018 0.549180 4.825112 0.392364 0.392364 11 H -0.000024 0.000001 -0.024435 0.392364 0.596526 -0.023501 12 H 0.000017 -0.000001 -0.024435 0.392364 -0.023501 0.596526 Mulliken atomic charges: 1 1 C -0.098469 2 H 0.065365 3 C -0.058302 4 H 0.061776 5 C -0.098469 6 H 0.065365 7 C -0.058302 8 H 0.061776 9 C 0.049277 10 C -0.111437 11 H 0.060709 12 H 0.060709 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033104 2 H 0.000000 3 C 0.003475 4 H 0.000000 5 C -0.033104 6 H 0.000000 7 C 0.003475 8 H 0.000000 9 C 0.049277 10 C 0.009982 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 498.2546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2598 Tot= 0.2598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6597 YY= -34.9683 ZZ= -30.7961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8150 YY= -2.4936 ZZ= 1.6786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4850 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4378 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1419 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.2602 YYYY= -28.2160 ZZZZ= -384.7298 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.7430 XXZZ= -93.8280 YYZZ= -76.0747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.989934136413D+02 E-N=-9.291759093631D+02 KE= 2.261918119262D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.639635 2 O 0.000000 15.643386 3 O 0.000000 15.623799 4 O 0.000000 15.651189 5 O 0.000000 15.639926 6 O 0.000000 15.641459 7 O 0.000000 1.372420 8 O 0.000000 1.455121 9 O 0.000000 1.519331 10 O 0.000000 1.376622 11 O 0.000000 1.205366 12 O 0.000000 1.128224 13 O 0.000000 1.087038 14 O 0.000000 1.005284 15 O 0.000000 1.224711 16 O 0.000000 1.389309 17 O 0.000000 1.290000 18 O 0.000000 1.297691 19 O 0.000000 1.090859 20 O 0.000000 1.310733 21 O 0.000000 1.395920 22 V 0.000000 1.650155 23 V 0.000000 1.987838 24 V 0.000000 2.050000 25 V 0.000000 2.315564 26 V 0.000000 2.129821 27 V 0.000000 2.983441 28 V 0.000000 2.906070 29 V 0.000000 2.458519 30 V 0.000000 2.387353 31 V 0.000000 3.011962 32 V 0.000000 2.743971 33 V 0.000000 3.139946 34 V 0.000000 3.015638 35 V 0.000000 3.481855 36 V 0.000000 3.462934 Total kinetic energy from orbitals= 2.259760446754D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 18 15:58:35 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-12-3-4\FOpt\CASSCF\STO-3G\C6H6\VS13\18-Apr-2013\0\\#P CAS (6,6,nroot=2,stateaverage)/STO-3G nosymm opt=conical pop=full IOP(10/1 0=700005) IOP(5/97=100,10/97=100) geom=check guess=read\\CASSCF optimi sation with state averaged orbitals, ground state.\\0,1\C,1.1866199921 ,-0.0000000008,-0.1378006307\H,2.2099889973,-0.0000000009,0.2071922445 \C,0.7479750747,0.0000000004,-1.4213469348\H,1.3535161493,0.0000000008 ,-2.316514875\C,-1.1866199921,-0.0000000006,-0.1378006307\H,-2.2099889 973,-0.0000000007,0.2071922445\C,-0.7479750747,0.0000000001,-1.4213469 348\H,-1.3535161493,0.0000000005,-2.316514875\C,0.,-0.0000000002,0.773 4448152\C,0.,0.,2.1258747126\H,0.9202818578,0.0000000008,2.6936679322\ H,-0.9202818578,0.0000000007,2.6936679322\\Version=EM64L-GDVRevH.01\HF =-227.9461342\RMSD=0.000e+00\RMSF=9.135e-05\Dipole=0.,0.,0.102205\Quad rupole=0.6059231,-1.8539436,1.2480204,0.,0.,0.\PG=C02V [C2(C1C1),SGV(C 4H6)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Thu Apr 18 15:58:35 2013.