Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4331599.cx1b/Gau-31329.inp -scrdir=/tmp/pbs.4331599.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 31330. 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 19-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_ci.chk ---------------------------------------------------------------------- #P CAS(6,6,nroot=2)/STO-3G opt=(conical,tight) nosymm guess=read pop=f ull geom=check ---------------------------------------------------------------------- 1/7=10,9=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=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 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=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=600005,28=2,31=1/3; 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 Fri Apr 19 17:51:04 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------------------- optimisation of the conical intersection, planar. ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/vs13/tfulv/fulv_ci.chk Charge = 0 Multiplicity = 1 C,0,1.1866199921,-0.0000000008,-0.1378006307 H,0,2.2099889973,-0.0000000009,0.2071922445 C,0,0.7479750747,0.0000000004,-1.4213469348 H,0,1.3535161493,0.0000000008,-2.316514875 C,0,-1.1866199921,-0.0000000006,-0.1378006307 H,0,-2.2099889973,-0.0000000007,0.2071922445 C,0,-0.7479750747,0.0000000001,-1.4213469348 H,0,-1.3535161493,0.0000000005,-2.316514875 C,0,0.,-0.0000000002,0.7734448152 C,0,0.,0.,2.1258747126 H,0,0.9202818578,0.0000000008,2.6936679322 H,0,-0.9202818578,0.0000000007,2.6936679322 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 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 Fri Apr 19 17:51:04 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) 1.08 estimate D2E/DX2 ! ! R2 R(1,3) 1.3564 estimate D2E/DX2 ! ! R3 R(1,9) 1.4961 estimate D2E/DX2 ! ! R4 R(3,4) 1.0807 estimate D2E/DX2 ! ! R5 R(3,7) 1.496 estimate D2E/DX2 ! ! R6 R(5,6) 1.08 estimate D2E/DX2 ! ! R7 R(5,7) 1.3564 estimate D2E/DX2 ! ! R8 R(5,9) 1.4961 estimate D2E/DX2 ! ! R9 R(7,8) 1.0807 estimate D2E/DX2 ! ! R10 R(9,10) 1.3524 estimate D2E/DX2 ! ! R11 R(10,11) 1.0813 estimate D2E/DX2 ! ! R12 R(10,12) 1.0813 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4973 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.8484 estimate D2E/DX2 ! ! A3 A(3,1,9) 108.6543 estimate D2E/DX2 ! ! A4 A(1,3,4) 127.0558 estimate D2E/DX2 ! ! A5 A(1,3,7) 108.8676 estimate D2E/DX2 ! ! A6 A(4,3,7) 124.0766 estimate D2E/DX2 ! ! A7 A(6,5,7) 127.4973 estimate D2E/DX2 ! ! A8 A(6,5,9) 123.8484 estimate D2E/DX2 ! ! A9 A(7,5,9) 108.6543 estimate D2E/DX2 ! ! A10 A(3,7,5) 108.8676 estimate D2E/DX2 ! ! A11 A(3,7,8) 124.0766 estimate D2E/DX2 ! ! A12 A(5,7,8) 127.0558 estimate D2E/DX2 ! ! A13 A(1,9,5) 104.9563 estimate D2E/DX2 ! ! A14 A(1,9,10) 127.5219 estimate D2E/DX2 ! ! A15 A(5,9,10) 127.5219 estimate D2E/DX2 ! ! A16 A(9,10,11) 121.6737 estimate D2E/DX2 ! ! A17 A(9,10,12) 121.6737 estimate D2E/DX2 ! ! A18 A(11,10,12) 116.6527 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 Fri Apr 19 17:51:04 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 Fri Apr 19 17:51:04 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 Fri Apr 19 17:51:05 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 Fri Apr 19 17:51:05 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:05 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_ci.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 Fri Apr 19 17:51:06 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 Fri Apr 19 17:51:07 2013, MaxMem= 65536000 cpu: 1.0 (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 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 -227.758422 ITN= 1 MaxIt= 64 E= -227.7584224926 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7584224926 DE=-2.08D-11 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9461342213 ( 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) 0.0429518 ( 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) 0.0153602 ( 159) 0.0151117 ( ( 2) EIGENVALUE -227.7584224926 ( 2) 0.7838799 ( 6) 0.4244802 ( 30) 0.1559957 ( 28) 0.1417011 ( 20) 0.1266353 ( 56)-0.1244641 ( 10)-0.1205587 ( 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 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189595D+01 2 -0.150434D-01 0.162691D+01 3 -0.110745D-12 0.117977D-12 0.103634D+01 4 -0.135691D+00 -0.665605D+00 -0.491173D-12 0.115487D+01 5 0.719032D-13 0.112096D-11 -0.163939D+00 0.402148D-12 0.140745D+00 6 0.522833D-01 -0.347882D+00 -0.605243D-12 -0.119663D+00 0.100402D-12 6 6 0.145182D+00 Density Matrix for State 1 1 2 3 4 5 1 0.191248D+01 2 0.150434D-01 0.175857D+01 3 -0.338171D-13 -0.138954D-12 0.184029D+01 4 0.135691D+00 0.665605D+00 0.289402D-12 0.268094D+00 5 0.180378D-12 -0.101169D-11 0.163939D+00 -0.319111D-12 0.104368D+00 6 -0.522833D-01 0.347882D+00 0.861456D-12 0.119663D+00 0.934950D-14 6 6 0.116197D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190422D+01 2 0.144344D-09 0.169274D+01 3 -0.722809D-13 -0.104883D-13 0.143831D+01 4 -0.644154D-09 0.320730D-09 -0.100886D-12 0.711484D+00 5 0.126141D-12 0.546325D-13 -0.108344D-08 0.415186D-13 0.122557D+00 6 -0.412573D-09 0.788921D-09 0.128106D-12 -0.347672D-09 0.548758D-13 6 6 0.130690D+00 MCSCF converged. Leave Link 510 at Fri Apr 19 17:51:12 2013, MaxMem= 65536000 cpu: 4.3 (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 Fri Apr 19 17:51:12 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 Fri Apr 19 17:51:12 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 -0.0242053165 0.0000000000 0.0471472791 -0.0021990378 0.0000000000 -0.0005012149 -0.0140652358 0.0000000000 -0.0056029913 0.0008034010 0.0000000000 -0.0017359680 -0.0242053165 0.0000000000 -0.0471472791 -0.0021990378 0.0000000000 0.0005012149 -0.0140652358 0.0000000000 0.0056029913 0.0008034010 0.0000000000 0.0017359680 0.0850530833 0.0000000000 0.0000000000 -0.0056275337 0.0000000000 0.0000000000 -0.0000465857 0.0000000000 -0.0005460950 -0.0000465857 0.0000000000 0.0005460950 Unscaled Gradient Difference 0.0389431843 0.0000000001 -0.1592353213 -0.0024687125 0.0000000000 0.0002814460 0.1335475756 -0.0000000001 0.1241295269 0.0006337269 0.0000000000 -0.0006521813 -0.0389431843 0.0000000000 -0.1592353213 0.0024687125 0.0000000000 0.0002814460 -0.1335475756 -0.0000000001 0.1241295269 -0.0006337269 0.0000000000 -0.0006521813 0.0000000000 0.0000000000 0.2625570302 0.0000000000 0.0000000001 -0.1947570125 0.0032454525 0.0000000000 0.0015765208 -0.0032454525 0.0000000000 0.0015765208 Gradient of iOther State -0.0001658488 -0.0000000001 -0.0001254705 0.0002230300 0.0000000000 0.0000858821 0.0000751825 0.0000000001 0.0000786555 -0.0000103731 0.0000000000 -0.0000377206 0.0001658488 -0.0000000001 -0.0001254705 -0.0002230300 0.0000000000 0.0000858821 -0.0000751825 0.0000000000 0.0000786555 0.0000103731 0.0000000000 -0.0000377206 0.0000000000 0.0000000002 0.0000502634 0.0000000000 -0.0000000001 0.0001232648 -0.0001409201 0.0000000000 -0.0000881106 0.0001409201 0.0000000000 -0.0000881106 Gradient of iVec State. 0.0387773355 -0.0000000001 -0.1593607917 -0.0022456825 0.0000000000 0.0003673281 0.1336227581 0.0000000000 0.1242081823 0.0006233539 0.0000000000 -0.0006899019 -0.0387773355 0.0000000000 -0.1593607917 0.0022456825 0.0000000000 0.0003673281 -0.1336227581 -0.0000000001 0.1242081823 -0.0006233539 0.0000000000 -0.0006899019 0.0000000000 0.0000000002 0.2626072936 0.0000000000 0.0000000000 -0.1946337477 0.0031045324 0.0000000000 0.0014884102 -0.0031045324 0.0000000000 0.0014884102 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=0.4767) and UGrDif(L=0.4766) is 0.06 degs Angle of Force (L=0.4767) and DerCp (L=0.1156) is 90.00 degs Projected Gradient of iVec State. -0.0001750438 -0.0000000001 -0.0000878730 0.0002236129 0.0000000000 0.0000858157 0.0000436502 0.0000000001 0.0000493469 -0.0000105227 0.0000000000 -0.0000375666 0.0001750438 -0.0000000001 -0.0000878730 -0.0002236129 0.0000000000 0.0000858157 -0.0000436502 0.0000000000 0.0000493469 0.0000105227 0.0000000000 -0.0000375666 0.0000000000 0.0000000002 -0.0000117297 0.0000000000 -0.0000000001 0.0001692495 -0.0001416864 0.0000000000 -0.0000884829 0.0001416864 0.0000000000 -0.0000884829 Projected Ivec Gradient: RMS= 0.00009 MAX= 0.00022 SCoeff= 0.7877290413396864 Scaled Projected Gradient of iVec State. 0.0305016335 -0.0000000001 -0.1255221599 -0.0017210636 0.0000000000 0.0003075189 0.1052429539 0.0000000000 0.0978297801 0.0004886824 0.0000000000 -0.0005513087 -0.0305016335 0.0000000000 -0.1255221599 0.0017210636 0.0000000000 0.0003075189 -0.1052429539 -0.0000000001 0.0978297801 -0.0004886824 0.0000000000 -0.0005513087 0.0000000000 0.0000000002 0.2068120680 0.0000000000 0.0000000000 -0.1532465053 0.0024148508 0.0000000000 0.0011533884 -0.0024148508 0.0000000000 0.0011533884 Leave Link 1003 at Fri Apr 19 17:51:15 2013, MaxMem= 65536000 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00119 -0.00284 12 4 H 1S -0.00001 0.00261 -0.00476 -0.00388 0.00000 13 5 C 1S 0.00026 0.02087 0.02900 -0.00937 -0.70099 14 2S 0.00038 -0.00109 0.00667 -0.00812 -0.02498 15 2PX 0.00015 -0.00201 0.00094 -0.00267 -0.00095 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.00008 -0.00407 -0.00323 0.00101 0.00101 18 6 H 1S -0.00006 -0.00010 -0.00037 0.00016 0.00464 19 7 C 1S 0.00034 -0.40153 -0.70066 0.57541 -0.02940 20 2S -0.00007 -0.01215 -0.02983 0.01749 0.00430 21 2PX 0.00000 0.00165 -0.00301 -0.00248 -0.00133 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00006 -0.00093 -0.00158 0.00119 0.00284 24 8 H 1S -0.00001 0.00261 0.00476 -0.00388 0.00000 25 9 C 1S -0.01810 0.81310 0.00000 0.56810 0.00000 26 2S -0.00848 0.02890 0.00000 0.02071 0.00000 27 2PX 0.00000 0.00000 0.00037 0.00000 -0.00482 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00462 0.00034 0.00000 0.00057 0.00000 30 10 C 1S 0.99205 0.01568 0.00000 0.01040 0.00000 31 2S 0.03627 -0.00557 0.00000 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-0.09355 0.00000 0.07381 35 11 H 1S -0.00012 0.02412 0.11799 0.00950 0.15581 36 12 H 1S -0.00012 0.02412 0.11799 -0.00950 0.15581 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 0.06488 0.07162 -0.01407 0.02899 -0.02927 2 2S -0.20882 -0.22680 0.03027 -0.09579 0.09367 3 2PX -0.05215 -0.27499 -0.11168 -0.10071 -0.29967 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.20667 0.04010 -0.14042 0.07424 -0.20392 6 2 H 1S -0.16709 -0.26740 -0.08840 -0.10736 -0.27091 7 3 C 1S -0.09982 -0.01480 0.01356 -0.02271 -0.01548 8 2S 0.30707 0.04421 -0.05610 0.07902 0.04299 9 2PX 0.12965 -0.18709 -0.07278 0.03100 -0.03777 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ -0.07828 -0.02267 0.26090 -0.12704 0.31053 12 4 H 1S 0.22399 -0.03492 -0.21175 0.14792 -0.23087 13 5 C 1S -0.06488 0.07162 -0.01407 -0.02899 0.02927 14 2S 0.20882 -0.22680 0.03027 0.09579 -0.09367 15 2PX -0.05215 0.27499 0.11168 -0.10071 -0.29967 16 2PY 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2PZ 0.60565 12 4 H 1S 0.17355 0.58831 13 5 C 1S 0.00005 0.00000 2.07133 14 2S -0.00374 0.00047 -0.05451 0.83717 15 2PX -0.00291 0.00028 0.00000 0.00000 0.61704 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ -0.00001 0.00050 0.00000 0.00000 0.00000 18 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 0.80187 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 0.04818 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 0.07904 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 -0.00104 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 0.88645 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 -0.00896 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 0.00000 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 0.97340 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 -0.01592 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 1.03451 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 0.92531 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 1.01762 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 0.92531 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 1.01762 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 1.09764 29 2PZ 0.93871 30 10 C 1S 1.99287 31 2S 1.16186 32 2PX 0.99553 33 2PY 1.01650 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 4.837425 0.391165 0.452826 -0.022352 -0.040111 0.001122 2 H 0.391165 0.584241 -0.021626 -0.001898 0.001122 -0.000017 3 C 0.452826 -0.021626 4.889274 0.392031 -0.046160 0.001559 4 H -0.022352 -0.001898 0.392031 0.588314 0.001249 -0.000024 5 C -0.040111 0.001122 -0.046160 0.001249 4.837425 0.391165 6 H 0.001122 -0.000017 0.001559 -0.000024 0.391165 0.584241 7 C -0.046160 0.001559 0.480030 -0.019586 0.452826 -0.021626 8 H 0.001249 -0.000024 -0.019586 -0.001120 -0.022352 -0.001898 9 C 0.462561 -0.019195 -0.055150 0.001629 0.462561 -0.019195 10 C -0.024378 -0.001063 0.001077 -0.000018 -0.024378 -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 -0.046160 0.001249 0.462561 -0.024378 -0.003251 0.001222 2 H 0.001559 -0.000024 -0.019195 -0.001063 0.000381 -0.000010 3 C 0.480030 -0.019586 -0.055150 0.001077 0.000017 -0.000024 4 H -0.019586 -0.001120 0.001629 -0.000018 -0.000001 0.000001 5 C 0.452826 -0.022352 0.462561 -0.024378 0.001222 -0.003251 6 H -0.021626 -0.001898 -0.019195 -0.001063 -0.000010 0.000381 7 C 4.889274 0.392031 -0.055150 0.001077 -0.000024 0.000017 8 H 0.392031 0.588314 0.001629 -0.000018 0.000001 -0.000001 9 C -0.055150 0.001629 4.949168 0.388038 -0.024435 -0.024435 10 C 0.001077 -0.000018 0.388038 5.012499 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 -0.011318 2 H 0.065365 3 C -0.074269 4 H 0.061776 5 C -0.011318 6 H 0.065365 7 C -0.074269 8 H 0.061776 9 C -0.068025 10 C -0.136503 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 0.054047 2 H 0.000000 3 C -0.012492 4 H 0.000000 5 C 0.054047 6 H 0.000000 7 C -0.012492 8 H 0.000000 9 C -0.068025 10 C -0.015084 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 498.4507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3293 Tot= 0.3293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8262 YY= -34.7466 ZZ= -33.1152 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7365 YY= -2.1839 ZZ= -0.5525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2847 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3576 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1199 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.9371 YYYY= -27.8320 ZZZZ= -400.0324 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.7073 XXZZ= -93.2360 YYZZ= -76.6237 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.989934136413D+02 E-N=-9.295326418257D+02 KE= 2.265488841891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.639635 2 O 0.000000 15.643380 3 O 0.000000 15.623799 4 O 0.000000 15.651195 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= 2.259760446726D+02 Leave Link 601 at Fri Apr 19 17:51:16 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030501633 0.000000000 0.125522160 2 1 0.001721064 0.000000000 -0.000307519 3 6 -0.105242954 0.000000000 -0.097829780 4 1 -0.000488682 0.000000000 0.000551309 5 6 0.030501633 0.000000000 0.125522160 6 1 -0.001721064 0.000000000 -0.000307519 7 6 0.105242954 0.000000000 -0.097829780 8 1 0.000488682 0.000000000 0.000551309 9 6 0.000000000 0.000000000 -0.206812068 10 6 0.000000000 0.000000000 0.153246505 11 1 -0.002414851 0.000000000 -0.001153388 12 1 0.002414851 0.000000000 -0.001153388 ------------------------------------------------------------------- Cartesian Forces: Max 0.206812068 RMS 0.062570640 Leave Link 716 at Fri Apr 19 17:51:16 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150939729 RMS 0.032312638 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 --- 0.01043 0.01323 0.01667 0.01758 0.01782 Eigenvalues --- 0.01896 0.02197 0.02718 0.02718 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.23065 0.25000 0.30830 0.31925 Eigenvalues --- 0.32797 0.35832 0.35832 0.35905 0.35905 Eigenvalues --- 0.36000 0.36000 0.49098 0.53149 0.54508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 14.35 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.04979993 RMS(Int)= 0.00032008 Iteration 2 RMS(Cart)= 0.00020889 RMS(Int)= 0.00020540 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04082 0.00153 0.00000 0.00240 0.00240 2.04322 R2 2.56328 0.09774 0.00000 0.10401 0.10414 2.66742 R3 2.82730 -0.05380 0.00000 -0.09770 -0.09806 2.72924 R4 2.04231 -0.00073 0.00000 -0.00115 -0.00115 2.04116 R5 2.82694 -0.08813 0.00000 -0.14509 -0.14464 2.68229 R6 2.04082 0.00153 0.00000 0.00240 0.00240 2.04322 R7 2.56328 0.09774 0.00000 0.10401 0.10414 2.66742 R8 2.82730 -0.05380 0.00000 -0.09770 -0.09806 2.72924 R9 2.04231 -0.00073 0.00000 -0.00115 -0.00115 2.04116 R10 2.55572 0.15094 0.00000 0.15622 0.15622 2.71194 R11 2.04345 -0.00266 0.00000 -0.00419 -0.00419 2.03926 R12 2.04345 -0.00266 0.00000 -0.00419 -0.00419 2.03926 A1 2.22525 -0.00700 0.00000 -0.01658 -0.01647 2.20877 A2 2.16156 -0.00528 0.00000 -0.01052 -0.01042 2.15114 A3 1.89638 0.01227 0.00000 0.02710 0.02690 1.92327 A4 2.21754 0.00629 0.00000 0.01062 0.01034 2.22789 A5 1.90010 -0.01238 0.00000 -0.02055 -0.02000 1.88010 A6 2.16555 0.00609 0.00000 0.00993 0.00965 2.17520 A7 2.22525 -0.00700 0.00000 -0.01658 -0.01647 2.20877 A8 2.16156 -0.00528 0.00000 -0.01052 -0.01042 2.15114 A9 1.89638 0.01227 0.00000 0.02710 0.02690 1.92327 A10 1.90010 -0.01238 0.00000 -0.02055 -0.02000 1.88010 A11 2.16555 0.00609 0.00000 0.00993 0.00965 2.17520 A12 2.21754 0.00629 0.00000 0.01062 0.01034 2.22789 A13 1.83183 0.00022 0.00000 -0.01309 -0.01380 1.81804 A14 2.22568 -0.00011 0.00000 0.00655 0.00690 2.23257 A15 2.22568 -0.00011 0.00000 0.00655 0.00690 2.23257 A16 2.12361 0.00020 0.00000 0.00069 0.00069 2.12429 A17 2.12361 0.00020 0.00000 0.00069 0.00069 2.12429 A18 2.03597 -0.00039 0.00000 -0.00138 -0.00138 2.03460 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 0.150940 0.000015 NO RMS Force 0.032313 0.000010 NO Maximum Displacement 0.122600 0.000060 NO RMS Displacement 0.049836 0.000040 NO Predicted change in Energy=-4.953327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:51:16 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 1.139370 0.000000 -0.131868 2 1 0 2.162721 0.000000 0.217139 3 6 0 0.709704 0.000000 -1.476424 4 1 0 1.323513 0.000000 -2.365205 5 6 0 -1.139370 0.000000 -0.131868 6 1 0 -2.162721 0.000000 0.217139 7 6 0 -0.709704 0.000000 -1.476424 8 1 0 -1.323513 0.000000 -2.365205 9 6 0 0.000000 0.000000 0.755654 10 6 0 0.000000 0.000000 2.190752 11 1 0 0.918005 0.000000 2.758013 12 1 0 -0.918005 0.000000 2.758013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081227 0.000000 3 C 1.411540 2.231460 0.000000 4 H 2.240916 2.715284 1.080136 0.000000 5 C 2.278741 3.320484 2.286243 3.324694 0.000000 6 H 3.320484 4.325441 3.334513 4.338470 1.081227 7 C 2.286243 3.334513 1.419408 2.218987 1.411540 8 H 3.324694 4.338470 2.218987 2.647026 2.240916 9 C 1.444251 2.228757 2.342189 3.389904 1.444251 10 C 2.587031 2.927885 3.735219 4.744305 2.587031 11 H 2.898346 2.829374 4.239557 5.139241 3.547422 12 H 3.547422 3.993359 4.536507 5.592116 2.898346 6 7 8 9 10 6 H 0.000000 7 C 2.231460 0.000000 8 H 2.715284 1.080136 0.000000 9 C 2.228757 2.342189 3.389904 0.000000 10 C 2.927885 3.735219 4.744305 1.435098 0.000000 11 H 3.993359 4.536507 5.592116 2.202765 1.079129 12 H 2.829374 4.239557 5.139241 2.202765 1.079129 11 12 11 H 0.000000 12 H 1.836011 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): 8.7282332 3.5137375 2.5052110 Leave Link 202 at Fri Apr 19 17:51:16 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 198.4639028741 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 Fri Apr 19 17:51:16 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 1.898D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:51:17 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:17 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= -228.129242230949 Leave Link 401 at Fri Apr 19 17:51:17 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 Fri Apr 19 17:51:19 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 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 -0.001152 UV 0.000000 TOTAL -227.821613 ITN= 1 MaxIt= 64 E= -227.8204613988 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8214632827 DE=-1.00D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8216608771 DE=-1.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8216856817 DE=-2.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8217246507 DE=-3.90D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8217186788 DE= 5.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -227.8217171657 DE= 1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -227.8217167212 DE= 4.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -227.8217166041 DE= 1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -227.8217165701 DE= 3.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -227.8217165600 DE= 1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -227.8217165569 DE= 3.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9245157229 ( 1) 0.8010934 ( 4)-0.3586315 ( 11)-0.1866705 ( 15)-0.1714128 ( 21)-0.1621493 ( 33) 0.1363764 ( 3)-0.1191682 ( 13)-0.1150730 ( 52)-0.1149233 ( 18)-0.0881907 ( 40)-0.0879071 ( 47)-0.0844865 ( 14)-0.0791277 ( 60)-0.0667521 ( 5) 0.0564143 ( 92) 0.0546827 ( 26) 0.0538679 ( 58) 0.0510389 ( 43)-0.0493358 ( 45)-0.0491613 ( 76)-0.0447235 ( 70) 0.0422932 ( 110) 0.0420177 ( 123)-0.0390108 ( 69)-0.0374415 ( 37)-0.0373589 ( 8) 0.0346774 ( 101)-0.0339968 ( 136)-0.0331570 ( 99) 0.0328582 ( 38)-0.0323052 ( 62)-0.0309965 ( 29)-0.0300920 ( 125)-0.0289838 ( 67) 0.0281758 ( 154)-0.0274049 ( 86) 0.0267817 ( 84) 0.0260608 ( 98) 0.0236240 ( 83) 0.0225435 ( 19)-0.0219864 ( 17) 0.0212513 ( 103)-0.0207570 ( 93) 0.0202969 ( 59)-0.0202292 ( 85)-0.0190407 ( 162) 0.0185858 ( 31)-0.0177367 ( 137) 0.0174865 ( 159) 0.0174529 ( ( 2) EIGENVALUE -227.8217165560 ( 2) 0.7908667 ( 6) 0.4295930 ( 10)-0.1426947 ( 30) 0.1363319 ( 28) 0.1171303 ( 56)-0.1067470 ( 20) 0.1013689 ( 24) 0.0891291 ( 7)-0.0881171 ( 63)-0.0879745 ( 90)-0.0810520 ( 23) 0.0798022 ( 48)-0.0796007 ( 36)-0.0787149 ( 41)-0.0773374 ( 12)-0.0765094 ( 107) 0.0704616 ( 57)-0.0698547 ( 66) 0.0635341 ( 79)-0.0597622 ( 22)-0.0571107 ( 72)-0.0563355 ( 9)-0.0471724 ( 117)-0.0454790 ( 42) 0.0447910 ( 73) 0.0441231 ( 120)-0.0429545 ( 50)-0.0426322 ( 64)-0.0423864 ( 105) 0.0392013 ( 71)-0.0353032 ( 104)-0.0344826 ( 113) 0.0343686 ( 108)-0.0317832 ( 143)-0.0315350 ( 25) 0.0294988 ( 106) 0.0281278 ( 122)-0.0240152 ( 81) 0.0222796 ( 34)-0.0220876 ( 49)-0.0219749 ( 168) 0.0215717 ( 147) 0.0210733 ( 82)-0.0210221 ( 174) 0.0191553 ( 35)-0.0185440 ( 55)-0.0183227 ( 65) 0.0182293 ( 142) 0.0181302 ( 150) 0.0166950 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190336D+01 2 -0.261516D-01 0.165174D+01 3 -0.141617D-13 -0.208400D-13 0.101492D+01 4 -0.114355D+00 -0.692962D+00 0.303333D-14 0.116404D+01 5 -0.147689D-13 -0.193572D-12 -0.201216D+00 -0.625854D-13 0.128756D+00 6 0.575691D-01 -0.305837D+00 0.175417D-12 -0.135312D+00 0.204714D-13 6 6 0.137188D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190645D+01 2 0.261516D-01 0.169349D+01 3 -0.348398D-13 0.534233D-13 0.179018D+01 4 0.114355D+00 0.692963D+00 -0.315793D-12 0.361993D+00 5 -0.418889D-13 0.498008D-12 0.201216D+00 0.168021D-12 0.117008D+00 6 -0.575692D-01 0.305837D+00 -0.447604D-12 0.135312D+00 0.710351D-13 6 6 0.130883D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190490D+01 2 0.192178D-08 0.167261D+01 3 -0.245007D-13 0.162916D-13 0.140255D+01 4 -0.180231D-07 0.470667D-08 -0.156380D-12 0.763014D+00 5 -0.283289D-13 0.152218D-12 -0.443253D-07 0.527179D-13 0.122882D+00 6 -0.286751D-07 -0.100325D-07 -0.136094D-12 0.558132D-08 0.457533D-13 6 6 0.134036D+00 MCSCF converged. Leave Link 510 at Fri Apr 19 17:51:23 2013, MaxMem= 65536000 cpu: 4.6 (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 Fri Apr 19 17:51:23 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 Fri Apr 19 17:51:24 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= -0.1027992 Derivative Coupling -0.0302834581 0.0000000000 0.0535502465 -0.0017342323 0.0000000000 -0.0005388810 -0.0129758743 0.0000000000 -0.0077016646 0.0005273175 0.0000000000 -0.0015280510 -0.0302834581 0.0000000000 -0.0535502465 -0.0017342323 0.0000000000 0.0005388810 -0.0129758743 0.0000000000 0.0077016646 0.0005273175 0.0000000000 0.0015280510 0.0932972790 0.0000000000 0.0000000000 -0.0042565573 0.0000000000 0.0000000000 -0.0000541137 0.0000000000 -0.0004290278 -0.0000541137 0.0000000000 0.0004290278 Unscaled Gradient Difference 0.0443724973 -0.0000000001 -0.1463530146 -0.0023556273 0.0000000000 -0.0000819665 0.1415789174 0.0000000003 0.1120438758 0.0004324968 0.0000000000 -0.0006074004 -0.0443724973 -0.0000000002 -0.1463530146 0.0023556273 0.0000000000 -0.0000819665 -0.1415789174 0.0000000002 0.1120438758 -0.0004324968 0.0000000000 -0.0006074004 0.0000000000 -0.0000000001 0.2291846236 0.0000000000 -0.0000000003 -0.1622278710 0.0028583319 0.0000000000 0.0015201294 -0.0028583319 0.0000000001 0.0015201294 Gradient of iOther State -0.0397583391 0.0000000005 0.0584675258 -0.0000213909 0.0000000001 0.0029258707 -0.0661563468 -0.0000000001 -0.0502348573 -0.0031692780 -0.0000000001 -0.0024111133 0.0397583391 0.0000000009 0.0584675258 0.0000213909 -0.0000000001 0.0029258707 0.0661563468 -0.0000000006 -0.0502348573 0.0031692780 0.0000000002 -0.0024111133 0.0000000000 -0.0000000006 -0.0967263200 0.0000000000 0.0000000001 0.0771061575 -0.0037108293 0.0000000000 0.0010626553 0.0037108293 -0.0000000001 0.0010626553 Gradient of iVec State. 0.0046141582 0.0000000004 -0.0878854888 -0.0023770183 0.0000000000 0.0028439042 0.0754225706 0.0000000002 0.0618090185 -0.0027367812 -0.0000000001 -0.0030185136 -0.0046141582 0.0000000006 -0.0878854888 0.0023770183 -0.0000000001 0.0028439042 -0.0754225706 -0.0000000004 0.0618090185 0.0027367812 0.0000000002 -0.0030185136 0.0000000000 -0.0000000007 0.1324583036 0.0000000000 -0.0000000002 -0.0851217136 -0.0008524974 0.0000000000 0.0025827847 0.0008524974 0.0000000000 0.0025827847 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:0.0168 and GrDif is:0.1908 But the length of DerCp is:0.1295 and GrDif is:0.4369 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1295) and UGrDif(L=0.4369) is 90.00 degs Angle of Force (L=0.2437) and UGrDif(L=0.4369) is 7.57 degs Angle of Force (L=0.2437) and DerCp (L=0.1295) is 90.00 degs Projected Gradient of iVec State. -0.0199198464 0.0000000004 -0.0069654200 -0.0010745680 0.0000000000 0.0028892243 -0.0028578514 0.0000000000 -0.0001411789 -0.0029759130 -0.0000000001 -0.0026826758 0.0199198464 0.0000000007 -0.0069654200 0.0010745680 -0.0000000001 0.0028892243 0.0028578514 -0.0000000005 -0.0001411789 0.0029759130 0.0000000002 -0.0026826758 0.0000000000 -0.0000000006 0.0057397966 0.0000000000 0.0000000000 0.0045757247 -0.0024328982 0.0000000000 0.0017422898 0.0024328982 0.0000000000 0.0017422898 Projected Ivec Gradient: RMS= 0.00535 MAX= 0.01992 SCoeff= 0.4706237042928251 Scaled Projected Gradient of iVec State. 0.0009629026 0.0000000004 -0.0758426179 -0.0021831820 0.0000000000 0.0028506489 0.0637725432 0.0000000002 0.0525893250 -0.0027723698 -0.0000000001 -0.0029685328 -0.0009629026 0.0000000006 -0.0758426179 0.0021831820 -0.0000000001 0.0028506489 -0.0637725432 -0.0000000004 0.0525893250 0.0027723698 0.0000000002 -0.0029685328 0.0000000000 -0.0000000007 0.1135995131 0.0000000000 -0.0000000001 -0.0717725570 -0.0010876994 0.0000000000 0.0024576987 0.0010876994 0.0000000000 0.0024576987 Leave Link 1003 at Fri Apr 19 17:51:26 2013, MaxMem= 65536000 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962903 0.000000000 0.075842618 2 1 0.002183182 0.000000000 -0.002850649 3 6 -0.063772543 0.000000000 -0.052589325 4 1 0.002772370 0.000000000 0.002968533 5 6 0.000962903 -0.000000001 0.075842618 6 1 -0.002183182 0.000000000 -0.002850649 7 6 0.063772543 0.000000000 -0.052589325 8 1 -0.002772370 0.000000000 0.002968533 9 6 0.000000000 0.000000001 -0.113599513 10 6 0.000000000 0.000000000 0.071772557 11 1 0.001087699 0.000000000 -0.002457699 12 1 -0.001087699 0.000000000 -0.002457699 ------------------------------------------------------------------- Cartesian Forces: Max 0.113599513 RMS 0.034681321 Leave Link 716 at Fri Apr 19 17:51:26 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066857160 RMS 0.015916861 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 --- 0.01045 0.01332 0.01673 0.01776 0.01778 Eigenvalues --- 0.01918 0.02198 0.02718 0.02718 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.22000 0.22819 0.25000 0.30865 0.31829 Eigenvalues --- 0.32636 0.35832 0.35859 0.35905 0.35908 Eigenvalues --- 0.35998 0.36000 0.48746 0.49491 0.56637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 24.48 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.02262513 RMS(Int)= 0.00052243 Iteration 2 RMS(Cart)= 0.00056951 RMS(Int)= 0.00024933 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04322 0.00115 0.00000 0.00379 0.00379 2.04701 R2 2.66742 0.05233 0.00000 0.10433 0.10417 2.77159 R3 2.72924 -0.02654 0.00000 -0.08593 -0.08550 2.64374 R4 2.04116 -0.00087 0.00000 -0.00317 -0.00317 2.03800 R5 2.68229 -0.04435 0.00000 -0.13556 -0.13610 2.54619 R6 2.04322 0.00115 0.00000 0.00379 0.00379 2.04701 R7 2.66742 0.05233 0.00000 0.10433 0.10417 2.77159 R8 2.72924 -0.02654 0.00000 -0.08593 -0.08550 2.64374 R9 2.04116 -0.00087 0.00000 -0.00317 -0.00317 2.03800 R10 2.71194 0.06686 0.00000 0.11856 0.11856 2.83050 R11 2.03926 -0.00037 0.00000 0.00025 0.00025 2.03951 R12 2.03926 -0.00037 0.00000 0.00025 0.00025 2.03951 A1 2.20877 -0.00189 0.00000 -0.01353 -0.01367 2.19511 A2 2.15114 0.00507 0.00000 0.04971 0.04957 2.20071 A3 1.92327 -0.00318 0.00000 -0.03617 -0.03591 1.88736 A4 2.22789 -0.00294 0.00000 -0.04193 -0.04159 2.18630 A5 1.88010 -0.00222 0.00000 0.00685 0.00617 1.88627 A6 2.17520 0.00516 0.00000 0.03508 0.03542 2.21062 A7 2.20877 -0.00189 0.00000 -0.01353 -0.01367 2.19511 A8 2.15114 0.00507 0.00000 0.04971 0.04957 2.20071 A9 1.92327 -0.00318 0.00000 -0.03617 -0.03591 1.88736 A10 1.88010 -0.00222 0.00000 0.00685 0.00617 1.88627 A11 2.17520 0.00516 0.00000 0.03508 0.03542 2.21062 A12 2.22789 -0.00294 0.00000 -0.04193 -0.04159 2.18630 A13 1.81804 0.01080 0.00000 0.05864 0.05947 1.87751 A14 2.23257 -0.00540 0.00000 -0.02932 -0.02974 2.20284 A15 2.23257 -0.00540 0.00000 -0.02932 -0.02974 2.20284 A16 2.12429 -0.00181 0.00000 -0.01744 -0.01744 2.10686 A17 2.12429 -0.00181 0.00000 -0.01744 -0.01744 2.10686 A18 2.03460 0.00362 0.00000 0.03487 0.03487 2.06947 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 0.066857 0.000015 NO RMS Force 0.015917 0.000010 NO Maximum Displacement 0.071336 0.000060 NO RMS Displacement 0.022749 0.000040 NO Predicted change in Energy=-1.918551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:51:26 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 1.128752 0.000000 -0.108621 2 1 0 2.160734 0.000000 0.220628 3 6 0 0.673693 0.000000 -1.502902 4 1 0 1.317590 0.000000 -2.368046 5 6 0 -1.128752 0.000000 -0.108621 6 1 0 -2.160734 0.000000 0.220628 7 6 0 -0.673693 0.000000 -1.502902 8 1 0 -1.317590 0.000000 -2.368046 9 6 0 0.000000 0.000000 0.717904 10 6 0 0.000000 0.000000 2.215739 11 1 0 0.927872 0.000000 2.766976 12 1 0 -0.927872 0.000000 2.766976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083232 0.000000 3 C 1.466662 2.276367 0.000000 4 H 2.267303 2.722522 1.078461 0.000000 5 C 2.257503 3.305922 2.278778 3.330104 0.000000 6 H 3.305922 4.321467 3.317308 4.335893 1.083232 7 C 2.278778 3.317308 1.347386 2.171102 1.466662 8 H 3.330104 4.335893 2.171102 2.635180 2.267303 9 C 1.399008 2.217218 2.320742 3.355463 1.399008 10 C 2.583937 2.940959 3.779174 4.769395 2.583937 11 H 2.882604 2.829105 4.277437 5.149790 3.535358 12 H 3.535358 4.002921 4.560359 5.604512 2.882604 6 7 8 9 10 6 H 0.000000 7 C 2.276367 0.000000 8 H 2.722522 1.078461 0.000000 9 C 2.217218 2.320742 3.355463 0.000000 10 C 2.940959 3.779174 4.769395 1.497835 0.000000 11 H 4.002921 4.560359 5.604512 2.249365 1.079263 12 H 2.829105 4.277437 5.149790 2.249365 1.079263 11 12 11 H 0.000000 12 H 1.855745 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group CS[SG(C2),X(C4H6)] Deg. of freedom 16 Full point group CS NOp 2 Rotational constants (GHZ): 9.0059936 3.4529652 2.4959857 Leave Link 202 at Fri Apr 19 17:51:26 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 198.5840159255 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 Fri Apr 19 17:51:27 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 1.808D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:51:27 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:27 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= -228.101576602191 Leave Link 401 at Fri Apr 19 17:51:27 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 Fri Apr 19 17:51:29 2013, MaxMem= 65536000 cpu: 1.0 (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 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 -0.001137 UV 0.000000 TOTAL -227.841667 ITN= 1 MaxIt= 64 E= -227.8405302639 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8416184859 DE=-1.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8418815106 DE=-2.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8419319442 DE=-5.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8419276854 DE= 4.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8419265875 DE= 1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -227.8419262716 DE= 3.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -227.8419261802 DE= 9.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -227.8419261535 DE= 2.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -227.8419261460 DE= 7.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8790625165 ( 1) 0.7576215 ( 4)-0.4014730 ( 15)-0.2176877 ( 11)-0.1996765 ( 21)-0.1739828 ( 3)-0.1548087 ( 33) 0.1346328 ( 13)-0.1214874 ( 52)-0.0981612 ( 40)-0.0909113 ( 47)-0.0761094 ( 26) 0.0752055 ( 60)-0.0680324 ( 18)-0.0662123 ( 14)-0.0614161 ( 76)-0.0613476 ( 92) 0.0600343 ( 5) 0.0568768 ( 45)-0.0521299 ( 43)-0.0506328 ( 70) 0.0504128 ( 110) 0.0500899 ( 58) 0.0491289 ( 99) 0.0399231 ( 123)-0.0363809 ( 69)-0.0348646 ( 136)-0.0343957 ( 37)-0.0334284 ( 86) 0.0323866 ( 84) 0.0321255 ( 8) 0.0304836 ( 125)-0.0304173 ( 67) 0.0300923 ( 154)-0.0296557 ( 17) 0.0294012 ( 101)-0.0273300 ( 83) 0.0268101 ( 93) 0.0262778 ( 88) 0.0248190 ( 98) 0.0243108 ( 59)-0.0239244 ( 39) 0.0238725 ( 19)-0.0234911 ( 85)-0.0231624 ( 103)-0.0227078 ( 126)-0.0202380 ( 159) 0.0195620 ( 31)-0.0194054 ( 29)-0.0177665 ( 38)-0.0177552 ( ( 2) EIGENVALUE -227.8419261439 ( 2) 0.8101027 ( 6) 0.4154673 ( 10)-0.1591848 ( 30) 0.1157546 ( 63)-0.0954902 ( 7)-0.0945620 ( 56)-0.0926426 ( 24) 0.0895735 ( 28) 0.0878627 ( 36)-0.0833825 ( 48)-0.0828689 ( 90)-0.0797382 ( 23) 0.0766561 ( 20) 0.0737242 ( 12)-0.0725437 ( 107) 0.0725292 ( 66) 0.0650312 ( 79)-0.0646738 ( 57)-0.0618814 ( 41)-0.0588523 ( 50)-0.0517763 ( 22)-0.0510655 ( 42) 0.0506645 ( 72)-0.0473752 ( 117)-0.0442936 ( 73) 0.0435403 ( 120)-0.0416424 ( 104)-0.0348756 ( 25) 0.0338310 ( 71)-0.0323060 ( 64)-0.0313180 ( 105) 0.0309816 ( 108)-0.0308271 ( 113) 0.0307230 ( 9)-0.0261924 ( 143)-0.0259630 ( 34)-0.0243186 ( 81) 0.0236365 ( 106) 0.0221087 ( 122)-0.0202917 ( 174) 0.0197735 ( 168) 0.0193553 ( 44) 0.0190165 ( 82)-0.0187301 ( 142) 0.0184731 ( 121)-0.0182470 ( 96) 0.0176638 ( 150) 0.0171326 ( 65) 0.0168937 ( 147) 0.0160852 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191175D+01 2 -0.321330D-01 0.169358D+01 3 -0.581530D-12 -0.448312D-11 0.100210D+01 4 -0.972685D-01 -0.689928D+00 0.718882D-11 0.115217D+01 5 0.292953D-12 -0.296768D-11 -0.214399D+00 -0.206852D-11 0.113788D+00 6 0.516680D-01 -0.251407D+00 0.177439D-11 -0.163230D+00 0.934647D-14 6 6 0.126612D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190366D+01 2 0.321330D-01 0.164694D+01 3 0.474340D-12 0.472949D-11 0.172503D+01 4 0.972684D-01 0.689928D+00 -0.702204D-11 0.454682D+00 5 -0.326948D-12 0.276413D-11 0.214399D+00 0.206573D-11 0.122073D+00 6 -0.516682D-01 0.251407D+00 -0.219145D-11 0.163230D+00 0.591788D-13 6 6 0.147618D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190771D+01 2 0.193520D-07 0.167026D+01 3 -0.535954D-13 0.123189D-12 0.136357D+01 4 -0.619184D-07 0.547327D-07 0.833912D-13 0.803426D+00 5 -0.169975D-13 -0.101776D-12 -0.152622D-06 -0.139377D-14 0.117931D+00 6 -0.877618D-07 -0.347997D-07 -0.208534D-12 -0.539943D-08 0.342626D-13 6 6 0.137115D+00 MCSCF converged. Leave Link 510 at Fri Apr 19 17:51:33 2013, MaxMem= 65536000 cpu: 4.7 (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 Fri Apr 19 17:51:33 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 Fri Apr 19 17:51:34 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= -0.0371364 Derivative Coupling -0.0396152785 0.0000000000 0.0569660489 -0.0013866296 0.0000000002 -0.0005393507 -0.0118826477 -0.0000000001 -0.0073958688 0.0003267816 0.0000000001 -0.0014208069 -0.0396152785 0.0000000000 -0.0569660489 -0.0013866296 -0.0000000001 0.0005393507 -0.0118826477 0.0000000001 0.0073958688 0.0003267816 -0.0000000001 0.0014208069 0.1089224738 0.0000000000 0.0000000000 -0.0036560249 0.0000000000 0.0000000000 -0.0000754503 0.0000000000 -0.0003880120 -0.0000754503 0.0000000000 0.0003880120 Unscaled Gradient Difference 0.0491996098 0.0000000005 -0.1267801461 -0.0025539314 0.0000000001 -0.0003030117 0.1388175770 -0.0000000008 0.0961550568 0.0002499588 -0.0000000001 -0.0004149805 -0.0491996098 0.0000000001 -0.1267801461 0.0025539314 0.0000000001 -0.0003030117 -0.1388175770 -0.0000000006 0.0961550568 -0.0002499588 -0.0000000001 -0.0004149805 0.0000000000 0.0000000015 0.1969584005 0.0000000000 -0.0000000011 -0.1372462313 0.0026887819 0.0000000001 0.0014869969 -0.0026887819 0.0000000004 0.0014869969 Gradient of iOther State -0.0606678959 -0.0000000021 0.1145188534 0.0038394254 -0.0000000002 0.0016194203 -0.1491705629 0.0000000014 -0.0781171743 -0.0020153015 0.0000000001 0.0002750625 0.0606678959 -0.0000000025 0.1145188534 -0.0038394254 0.0000000000 0.0016194203 0.1491705629 0.0000000018 -0.0781171743 0.0020153015 0.0000000000 0.0002750625 0.0000000000 0.0000000005 -0.1893416689 0.0000000000 0.0000000013 0.1142100496 -0.0024566323 0.0000000000 -0.0007303522 0.0024566323 -0.0000000003 -0.0007303522 Gradient of iVec State. -0.0114682861 -0.0000000016 -0.0122612927 0.0012854940 -0.0000000001 0.0013164086 -0.0103529860 0.0000000005 0.0180378825 -0.0017653427 0.0000000000 -0.0001399180 0.0114682861 -0.0000000024 -0.0122612927 -0.0012854940 0.0000000001 0.0013164086 0.0103529860 0.0000000012 0.0180378825 0.0017653427 -0.0000000001 -0.0001399180 0.0000000000 0.0000000020 0.0076167316 0.0000000000 0.0000000002 -0.0230361817 0.0002321496 0.0000000001 0.0007566447 -0.0002321496 0.0000000001 0.0007566447 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:0.0219 and GrDif is:0.1517 But the length of DerCp is:0.1480 and GrDif is:0.3895 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1480) and UGrDif(L=0.3895) is 90.00 degs Angle of Force (L=0.0451) and UGrDif(L=0.3895) is 65.67 degs Angle of Force (L=0.0451) and DerCp (L=0.1480) is 90.00 degs Projected Gradient of iVec State. -0.0138141302 -0.0000000017 -0.0062163979 0.0014072658 -0.0000000001 0.0013308562 -0.0169718271 0.0000000006 0.0134531962 -0.0017772607 0.0000000000 -0.0001201317 0.0138141302 -0.0000000024 -0.0062163979 -0.0014072658 0.0000000001 0.0013308562 0.0169718271 0.0000000012 0.0134531962 0.0017772607 -0.0000000001 -0.0001201317 0.0000000000 0.0000000019 -0.0017742719 0.0000000000 0.0000000002 -0.0164922626 0.0001039481 0.0000000001 0.0006857445 -0.0001039481 0.0000000001 0.0006857445 Projected Ivec Gradient: RMS= 0.00685 MAX= 0.01697 SCoeff= 0.1907054386504625 Scaled Projected Gradient of iVec State. -0.0044314970 -0.0000000016 -0.0303940613 0.0009202172 -0.0000000001 0.0012730702 0.0095014398 0.0000000004 0.0317904885 -0.0017295922 0.0000000000 -0.0001992708 0.0044314970 -0.0000000024 -0.0303940613 -0.0009202172 0.0000000001 0.0012730702 -0.0095014398 0.0000000011 0.0317904885 0.0017295922 -0.0000000001 -0.0001992708 0.0000000000 0.0000000022 0.0357867662 0.0000000000 0.0000000000 -0.0426658654 0.0006167134 0.0000000001 0.0009693229 -0.0006167134 0.0000000002 0.0009693229 Leave Link 1003 at Fri Apr 19 17:51:37 2013, MaxMem= 65536000 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004431497 0.000000002 0.030394061 2 1 -0.000920217 0.000000000 -0.001273070 3 6 -0.009501440 0.000000000 -0.031790488 4 1 0.001729592 0.000000000 0.000199271 5 6 -0.004431497 0.000000002 0.030394061 6 1 0.000920217 0.000000000 -0.001273070 7 6 0.009501440 -0.000000001 -0.031790488 8 1 -0.001729592 0.000000000 0.000199271 9 6 0.000000000 -0.000000002 -0.035786766 10 6 0.000000000 0.000000000 0.042665865 11 1 -0.000616713 0.000000000 -0.000969323 12 1 0.000616713 0.000000000 -0.000969323 ------------------------------------------------------------------- Cartesian Forces: Max 0.042665865 RMS 0.014145480 Leave Link 716 at Fri Apr 19 17:51:37 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040727220 RMS 0.008410827 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 --- 0.01030 0.01302 0.01634 0.01725 0.01736 Eigenvalues --- 0.01937 0.02161 0.02718 0.02718 0.14707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.22000 0.24276 0.25000 0.30004 0.31390 Eigenvalues --- 0.31857 0.35832 0.35850 0.35905 0.35914 Eigenvalues --- 0.36000 0.36031 0.42462 0.48569 0.55133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 20.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03831548 RMS(Int)= 0.00034577 Iteration 2 RMS(Cart)= 0.00031353 RMS(Int)= 0.00010704 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04701 -0.00126 0.00000 -0.00446 -0.00446 2.04255 R2 2.77159 0.03178 0.00000 0.11819 0.11826 2.88985 R3 2.64374 -0.00025 0.00000 -0.02147 -0.02165 2.62209 R4 2.03800 0.00087 0.00000 0.00274 0.00274 2.04074 R5 2.54619 -0.00214 0.00000 -0.03302 -0.03280 2.51339 R6 2.04701 -0.00126 0.00000 -0.00446 -0.00446 2.04255 R7 2.77159 0.03178 0.00000 0.11819 0.11826 2.88985 R8 2.64374 -0.00025 0.00000 -0.02147 -0.02165 2.62209 R9 2.03800 0.00087 0.00000 0.00274 0.00274 2.04074 R10 2.83050 0.04073 0.00000 0.13684 0.13684 2.96734 R11 2.03951 -0.00103 0.00000 -0.00354 -0.00354 2.03597 R12 2.03951 -0.00103 0.00000 -0.00354 -0.00354 2.03597 A1 2.19511 -0.00331 0.00000 -0.02692 -0.02686 2.16825 A2 2.20071 -0.00140 0.00000 0.01835 0.01841 2.21912 A3 1.88736 0.00472 0.00000 0.00857 0.00845 1.89581 A4 2.18630 0.00041 0.00000 -0.02608 -0.02623 2.16007 A5 1.88627 -0.00390 0.00000 -0.01212 -0.01182 1.87445 A6 2.21062 0.00348 0.00000 0.03820 0.03805 2.24867 A7 2.19511 -0.00331 0.00000 -0.02692 -0.02686 2.16825 A8 2.20071 -0.00140 0.00000 0.01835 0.01841 2.21912 A9 1.88736 0.00472 0.00000 0.00857 0.00845 1.89581 A10 1.88627 -0.00390 0.00000 -0.01212 -0.01182 1.87445 A11 2.21062 0.00348 0.00000 0.03820 0.03805 2.24867 A12 2.18630 0.00041 0.00000 -0.02608 -0.02623 2.16007 A13 1.87751 -0.00164 0.00000 0.00710 0.00675 1.88426 A14 2.20284 0.00082 0.00000 -0.00355 -0.00337 2.19946 A15 2.20284 0.00082 0.00000 -0.00355 -0.00337 2.19946 A16 2.10686 -0.00035 0.00000 -0.01126 -0.01126 2.09560 A17 2.10686 -0.00035 0.00000 -0.01126 -0.01126 2.09560 A18 2.06947 0.00070 0.00000 0.02251 0.02251 2.09198 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 0.040727 0.000015 NO RMS Force 0.008411 0.000010 NO Maximum Displacement 0.131438 0.000060 NO RMS Displacement 0.038302 0.000040 NO Predicted change in Energy=-6.869522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:51:37 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 1.122268 0.000000 -0.100930 2 1 0 2.156823 0.000000 0.212086 3 6 0 0.665015 0.000000 -1.560212 4 1 0 1.342267 0.000000 -2.401367 5 6 0 -1.122268 0.000000 -0.100930 6 1 0 -2.156823 0.000000 0.212086 7 6 0 -0.665015 0.000000 -1.560212 8 1 0 -1.342267 0.000000 -2.401367 9 6 0 0.000000 0.000000 0.715044 10 6 0 0.000000 0.000000 2.285293 11 1 0 0.932397 0.000000 2.825113 12 1 0 -0.932397 0.000000 2.825113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080871 0.000000 3 C 1.529243 2.316577 0.000000 4 H 2.310933 2.737451 1.079912 0.000000 5 C 2.244537 3.293997 2.307355 3.371341 0.000000 6 H 3.293997 4.313645 3.332238 4.367352 1.080871 7 C 2.307355 3.332238 1.330031 2.176401 1.529243 8 H 3.371341 4.367352 2.176401 2.684533 2.310933 9 C 1.387552 2.214690 2.370451 3.393184 1.387552 10 C 2.636958 2.991667 3.902584 4.875086 2.636958 11 H 2.932197 2.885677 4.393469 5.242527 3.575385 12 H 3.575385 4.046132 4.667205 5.700016 2.932197 6 7 8 9 10 6 H 0.000000 7 C 2.316577 0.000000 8 H 2.737451 1.079912 0.000000 9 C 2.214690 2.370451 3.393184 0.000000 10 C 2.991667 3.902584 4.875086 1.570249 0.000000 11 H 4.046132 4.667205 5.700016 2.306893 1.077390 12 H 2.885677 4.393469 5.242527 2.306893 1.077390 11 12 11 H 0.000000 12 H 1.864794 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group CS[SG(C2),X(C4H6)] Deg. of freedom 16 Full point group CS NOp 2 Rotational constants (GHZ): 9.0892202 3.2565368 2.3975347 Leave Link 202 at Fri Apr 19 17:51:37 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 195.7998247316 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 Fri Apr 19 17:51:37 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 1.824D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:51:37 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:37 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= -228.062038209935 Leave Link 401 at Fri Apr 19 17:51:38 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 Fri Apr 19 17:51:39 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 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 -0.000704 UV 0.000000 TOTAL -227.830284 ITN= 1 MaxIt= 64 E= -227.8295796447 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8301181651 DE=-5.39D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8304390074 DE=-3.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8304533578 DE=-1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8304527493 DE= 6.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8304522891 DE= 4.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -227.8304521345 DE= 1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -227.8304520858 DE= 4.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -227.8304520699 DE= 1.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -227.8304520644 DE= 5.47D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8382745590 ( 2) 0.8178645 ( 6) 0.3991495 ( 10)-0.1755353 ( 30) 0.1051936 ( 63)-0.1045207 ( 7)-0.0996585 ( 24) 0.0914446 ( 56)-0.0878799 ( 36)-0.0866163 ( 48)-0.0854582 ( 90)-0.0821138 ( 107) 0.0754450 ( 23) 0.0725019 ( 79)-0.0723351 ( 12)-0.0719298 ( 28) 0.0665994 ( 66) 0.0655310 ( 20) 0.0603432 ( 50)-0.0600497 ( 57)-0.0558268 ( 42) 0.0534679 ( 41)-0.0493710 ( 117)-0.0460637 ( 22)-0.0456802 ( 73) 0.0447819 ( 72)-0.0429152 ( 120)-0.0416271 ( 104)-0.0364338 ( 25) 0.0354311 ( 108)-0.0318149 ( 71)-0.0304984 ( 113) 0.0279621 ( 64)-0.0272548 ( 105) 0.0266640 ( 44) 0.0256322 ( 34)-0.0255763 ( 81) 0.0243056 ( 143)-0.0237002 ( 174) 0.0217861 ( 121)-0.0211976 ( 106) 0.0197917 ( 142) 0.0194096 ( 168) 0.0194046 ( 150) 0.0187029 ( 122)-0.0184446 ( 96) 0.0182581 ( 82)-0.0179786 ( 9)-0.0174155 ( 65) 0.0160067 ( 167)-0.0154376 ( ( 2) EIGENVALUE -227.8304520624 ( 1) 0.7004966 ( 4)-0.4431185 ( 15)-0.2621772 ( 11)-0.2020317 ( 21)-0.1886831 ( 3)-0.1873509 ( 33) 0.1398460 ( 13)-0.1296493 ( 26) 0.0939243 ( 40)-0.0872427 ( 52)-0.0852067 ( 76)-0.0799647 ( 47)-0.0745396 ( 60)-0.0703900 ( 92) 0.0671890 ( 110) 0.0576197 ( 70) 0.0563032 ( 5) 0.0553856 ( 45)-0.0539742 ( 99) 0.0491908 ( 14)-0.0490340 ( 18)-0.0479039 ( 43)-0.0475754 ( 58) 0.0465826 ( 84) 0.0389121 ( 136)-0.0385493 ( 86) 0.0352532 ( 123)-0.0351494 ( 125)-0.0348332 ( 69)-0.0346615 ( 88) 0.0338531 ( 154)-0.0337346 ( 17) 0.0336178 ( 93) 0.0328982 ( 67) 0.0322126 ( 8) 0.0319349 ( 39) 0.0317955 ( 83) 0.0316209 ( 37)-0.0310245 ( 85)-0.0278346 ( 98) 0.0267158 ( 59)-0.0240722 ( 103)-0.0240374 ( 101)-0.0238291 ( 126)-0.0236468 ( 159) 0.0233410 ( 19)-0.0226571 ( 157) 0.0203349 ( 51)-0.0199660 ( 31)-0.0197149 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189126D+01 2 0.330175D-01 0.159549D+01 3 0.116554D-11 0.833075D-11 0.164229D+01 4 0.912034D-01 0.667487D+00 -0.846802D-11 0.558475D+00 5 0.520918D-13 -0.817901D-12 0.218918D+00 0.287115D-12 0.136393D+00 6 -0.458922D-01 0.210689D+00 0.517082D-11 0.193093D+00 -0.332560D-12 6 6 0.176095D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190986D+01 2 -0.330175D-01 0.171449D+01 3 -0.135834D-11 -0.884265D-11 0.997517D+00 4 -0.912035D-01 -0.667486D+00 0.799493D-11 0.113536D+01 5 -0.283882D-12 0.679640D-12 -0.218919D+00 -0.136471D-12 0.113659D+00 6 0.458921D-01 -0.210689D+00 -0.480120D-11 -0.193093D+00 0.397944D-12 6 6 0.129122D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190056D+01 2 0.327173D-07 0.165499D+01 3 -0.964017D-13 -0.255950D-12 0.131990D+01 4 -0.504308D-07 0.908554D-07 -0.236544D-12 0.846915D+00 5 -0.115895D-12 -0.691304D-13 -0.105058D-06 0.753217D-13 0.125026D+00 6 -0.450866D-07 -0.157220D-08 0.184807D-12 -0.396570D-07 0.326920D-13 6 6 0.152609D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:51:43 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 Fri Apr 19 17:51:43 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 Fri Apr 19 17:51:44 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= -0.0078225 Derivative Coupling -0.0467082167 0.0000000008 0.0591126018 -0.0009324280 -0.0000000010 -0.0004706456 -0.0099907354 0.0000000010 -0.0075492382 0.0002460820 -0.0000000003 -0.0012186144 -0.0467082167 -0.0000000003 -0.0591126018 -0.0009324280 0.0000000007 0.0004706456 -0.0099907354 -0.0000000009 0.0075492382 0.0002460820 0.0000000003 0.0012186144 0.1175017471 -0.0000000005 0.0000000000 -0.0025852435 0.0000000000 0.0000000000 -0.0000729537 0.0000000000 -0.0003286714 -0.0000729537 0.0000000000 0.0003286714 Unscaled Gradient Difference -0.0528411495 0.0000000014 0.1089597730 0.0026131752 0.0000000003 0.0003837389 -0.1246098804 -0.0000000027 -0.0786651985 -0.0000371284 -0.0000000004 0.0003008332 0.0528411495 0.0000000004 0.1089597730 -0.0026131752 0.0000000007 0.0003837389 0.1246098804 -0.0000000029 -0.0786651985 0.0000371284 -0.0000000002 0.0003008332 0.0000000000 0.0000000056 -0.1732753564 0.0000000000 -0.0000000028 0.1138135317 -0.0022623389 0.0000000004 -0.0012482342 0.0022623389 0.0000000002 -0.0012482342 Gradient of iOther State -0.0141181295 0.0000000078 0.0359401936 -0.0007664932 0.0000000014 -0.0006100023 -0.0396389451 -0.0000000057 -0.0274802577 0.0003294148 0.0000000005 0.0001952547 0.0141181295 0.0000000100 0.0359401936 0.0007664932 0.0000000008 -0.0006100023 0.0396389451 -0.0000000070 -0.0274802577 -0.0003294148 0.0000000002 0.0001952547 0.0000000000 -0.0000000033 -0.0485172042 0.0000000000 -0.0000000047 0.0335819992 -0.0014533872 0.0000000000 -0.0005775859 0.0014533872 0.0000000000 -0.0005775859 Gradient of iVec State. -0.0669592790 0.0000000092 0.1448999666 0.0018466819 0.0000000017 -0.0002262634 -0.1642488256 -0.0000000085 -0.1061454562 0.0002922864 0.0000000001 0.0004960879 0.0669592790 0.0000000104 0.1448999666 -0.0018466819 0.0000000015 -0.0002262634 0.1642488256 -0.0000000098 -0.1061454562 -0.0002922864 -0.0000000001 0.0004960879 0.0000000000 0.0000000023 -0.2217925606 0.0000000000 -0.0000000075 0.1473955310 -0.0037157261 0.0000000004 -0.0018258201 0.0037157261 0.0000000002 -0.0018258201 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:0.0255 and GrDif is:0.1158 But the length of DerCp is:0.1596 and GrDif is:0.3402 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1596) and UGrDif(L=0.3402) is 90.00 degs Angle of Force (L=0.4454) and UGrDif(L=0.3402) is 1.14 degs Angle of Force (L=0.4454) and DerCp (L=0.1596) is 90.00 degs Projected Gradient of iVec State. 0.0022039893 0.0000000074 0.0022835761 -0.0015736777 0.0000000013 -0.0007285356 -0.0011481612 -0.0000000049 -0.0031813405 0.0003408835 0.0000000007 0.0001023303 -0.0022039893 0.0000000099 0.0022835761 0.0015736777 0.0000000006 -0.0007285356 0.0011481612 -0.0000000061 -0.0031813405 -0.0003408835 0.0000000002 0.0001023303 0.0000000000 -0.0000000050 0.0050058735 0.0000000000 -0.0000000038 -0.0015738973 -0.0007545726 -0.0000000002 -0.0001920184 0.0007545726 -0.0000000001 -0.0001920184 Projected Ivec Gradient: RMS= 0.00147 MAX= 0.00501 SCoeff= 4.5981709197924832E-002 Scaled Projected Gradient of iVec State. -0.0002257370 0.0000000075 0.0072937327 -0.0014535194 0.0000000013 -0.0007108906 -0.0068779365 -0.0000000050 -0.0067985008 0.0003391762 0.0000000006 0.0001161631 0.0002257370 0.0000000099 0.0072937327 0.0014535194 0.0000000006 -0.0007108906 0.0068779365 -0.0000000062 -0.0067985008 -0.0003391762 0.0000000002 0.0001161631 0.0000000000 -0.0000000047 -0.0029616235 0.0000000000 -0.0000000040 0.0036594434 -0.0008585988 -0.0000000001 -0.0002494144 0.0008585988 -0.0000000001 -0.0002494144 Leave Link 1003 at Fri Apr 19 17:51:46 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 0.000225737 -0.000000007 -0.007293733 2 1 0.001453519 -0.000000001 0.000710891 3 6 0.006877936 0.000000005 0.006798501 4 1 -0.000339176 -0.000000001 -0.000116163 5 6 -0.000225737 -0.000000010 -0.007293733 6 1 -0.001453519 -0.000000001 0.000710891 7 6 -0.006877936 0.000000006 0.006798501 8 1 0.000339176 0.000000000 -0.000116163 9 6 0.000000000 0.000000005 0.002961624 10 6 0.000000000 0.000000004 -0.003659443 11 1 0.000858599 0.000000000 0.000249414 12 1 -0.000858599 0.000000000 0.000249414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293733 RMS 0.002994463 Leave Link 716 at Fri Apr 19 17:51:46 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006652425 RMS 0.001707900 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 2 3 4 Eigenvalues --- 0.01027 0.01281 0.01620 0.01674 0.01705 Eigenvalues --- 0.01973 0.02134 0.02718 0.02718 0.15278 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.22000 0.24203 0.25000 0.30652 0.31850 Eigenvalues --- 0.35090 0.35832 0.35904 0.35905 0.35911 Eigenvalues --- 0.36000 0.36497 0.42043 0.48475 0.54992 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 18.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587843 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04255 0.00160 0.00000 0.00397 0.00397 2.04652 R2 2.88985 -0.00665 0.00000 -0.01894 -0.01894 2.87091 R3 2.62209 0.00205 0.00000 0.00709 0.00709 2.62918 R4 2.04074 -0.00012 0.00000 -0.00039 -0.00039 2.04035 R5 2.51339 0.00562 0.00000 0.01650 0.01650 2.52990 R6 2.04255 0.00160 0.00000 0.00397 0.00397 2.04652 R7 2.88985 -0.00665 0.00000 -0.01894 -0.01894 2.87091 R8 2.62209 0.00205 0.00000 0.00709 0.00709 2.62918 R9 2.04074 -0.00012 0.00000 -0.00039 -0.00039 2.04035 R10 2.96734 -0.00316 0.00000 -0.01339 -0.01339 2.95395 R11 2.03597 0.00087 0.00000 0.00213 0.00213 2.03811 R12 2.03597 0.00087 0.00000 0.00213 0.00213 2.03811 A1 2.16825 0.00101 0.00000 0.00577 0.00577 2.17402 A2 2.21912 0.00048 0.00000 -0.00218 -0.00217 2.21695 A3 1.89581 -0.00148 0.00000 -0.00359 -0.00360 1.89222 A4 2.16007 -0.00002 0.00000 0.00437 0.00437 2.16444 A5 1.87445 0.00073 0.00000 0.00202 0.00203 1.87648 A6 2.24867 -0.00071 0.00000 -0.00640 -0.00640 2.24227 A7 2.16825 0.00101 0.00000 0.00577 0.00577 2.17402 A8 2.21912 0.00048 0.00000 -0.00218 -0.00217 2.21695 A9 1.89581 -0.00148 0.00000 -0.00359 -0.00360 1.89222 A10 1.87445 0.00073 0.00000 0.00202 0.00203 1.87648 A11 2.24867 -0.00071 0.00000 -0.00640 -0.00640 2.24227 A12 2.16007 -0.00002 0.00000 0.00437 0.00437 2.16444 A13 1.88426 0.00151 0.00000 0.00314 0.00313 1.88739 A14 2.19946 -0.00076 0.00000 -0.00157 -0.00157 2.19790 A15 2.19946 -0.00076 0.00000 -0.00157 -0.00157 2.19790 A16 2.09560 -0.00015 0.00000 0.00065 0.00065 2.09625 A17 2.09560 -0.00015 0.00000 0.00065 0.00065 2.09625 A18 2.09198 0.00029 0.00000 -0.00130 -0.00130 2.09069 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 0.006652 0.000015 NO RMS Force 0.001708 0.000010 NO Maximum Displacement 0.016568 0.000060 NO RMS Displacement 0.005879 0.000040 NO Predicted change in Energy=-2.355331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:51:46 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 1.126582 0.000000 -0.103052 2 1 0 2.161969 0.000000 0.214447 3 6 0 0.669382 0.000000 -1.551844 4 1 0 1.341108 0.000000 -2.397154 5 6 0 -1.126582 0.000000 -0.103052 6 1 0 -2.161969 0.000000 0.214447 7 6 0 -0.669382 0.000000 -1.551844 8 1 0 -1.341108 0.000000 -2.397154 9 6 0 0.000000 0.000000 0.713363 10 6 0 0.000000 0.000000 2.276526 11 1 0 0.933024 0.000000 2.817517 12 1 0 -0.933024 0.000000 2.817517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082974 0.000000 3 C 1.519220 2.312488 0.000000 4 H 2.304110 2.737567 1.079705 0.000000 5 C 2.253164 3.303842 2.307485 3.369332 0.000000 6 H 3.303842 4.323937 3.337115 4.369440 1.082974 7 C 2.307485 3.337115 1.338765 2.180968 1.519220 8 H 3.369332 4.369440 2.180968 2.682216 2.304110 9 C 1.391302 2.218789 2.362041 3.387313 1.391302 10 C 2.632789 2.987687 3.886450 4.862289 2.632789 11 H 2.926976 2.878589 4.377308 5.230614 3.573751 12 H 3.573751 4.044125 4.653925 5.688977 2.926976 6 7 8 9 10 6 H 0.000000 7 C 2.312488 0.000000 8 H 2.737567 1.079705 0.000000 9 C 2.218789 2.362041 3.387313 0.000000 10 C 2.987687 3.886450 4.862289 1.563162 0.000000 11 H 4.044125 4.653925 5.688977 2.301737 1.078519 12 H 2.878589 4.377308 5.230614 2.301737 1.078519 11 12 11 H 0.000000 12 H 1.866047 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0221163 3.2829163 2.4070519 Leave Link 202 at Fri Apr 19 17:51:46 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 195.9476408738 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 Fri Apr 19 17:51:46 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 1.847D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:51:47 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:47 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 Fri Apr 19 17:51:47 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 Fri Apr 19 17:51:48 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 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 -0.000022 UV 0.000000 TOTAL -227.840209 ITN= 1 MaxIt= 64 E= -227.8401869155 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8402092173 DE=-2.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8402131011 DE=-3.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8402137993 DE=-6.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8402138986 DE=-9.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8402139040 DE=-5.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8404114726 ( 2) 0.8151066 ( 6) 0.4018318 ( 10)-0.1709661 ( 30) 0.1081816 ( 63)-0.1035909 ( 7)-0.1013640 ( 24) 0.0927045 ( 56)-0.0881068 ( 36)-0.0876986 ( 48)-0.0872852 ( 90)-0.0811579 ( 107) 0.0760676 ( 23) 0.0742114 ( 12)-0.0729852 ( 28) 0.0708102 ( 79)-0.0700423 ( 66) 0.0661752 ( 20) 0.0655125 ( 50)-0.0580253 ( 57)-0.0578233 ( 42) 0.0533218 ( 41)-0.0517311 ( 22)-0.0475664 ( 117)-0.0455106 ( 73) 0.0450852 ( 72)-0.0444966 ( 120)-0.0428934 ( 104)-0.0366667 ( 25) 0.0351347 ( 108)-0.0318150 ( 71)-0.0311200 ( 113) 0.0288203 ( 64)-0.0281823 ( 105) 0.0278475 ( 34)-0.0253822 ( 143)-0.0245658 ( 81) 0.0240285 ( 44) 0.0235113 ( 174) 0.0217810 ( 106) 0.0207805 ( 121)-0.0203469 ( 9)-0.0201131 ( 142) 0.0198948 ( 168) 0.0195338 ( 122)-0.0192314 ( 150) 0.0187478 ( 82)-0.0185092 ( 96) 0.0181485 ( 65) 0.0165643 ( 91)-0.0152875 ( ( 2) EIGENVALUE -227.8402139000 ( 1) 0.7093217 ( 4)-0.4380440 ( 15)-0.2512853 ( 11)-0.2055165 ( 21)-0.1863299 ( 3)-0.1770000 ( 33) 0.1385571 ( 13)-0.1326504 ( 26) 0.0901369 ( 52)-0.0888877 ( 40)-0.0883900 ( 47)-0.0769535 ( 76)-0.0760377 ( 60)-0.0693788 ( 92) 0.0671780 ( 5) 0.0567287 ( 70) 0.0565159 ( 110) 0.0560412 ( 45)-0.0541072 ( 14)-0.0526299 ( 18)-0.0518682 ( 43)-0.0489122 ( 58) 0.0480932 ( 99) 0.0473859 ( 84) 0.0383484 ( 136)-0.0376150 ( 123)-0.0363392 ( 86) 0.0351282 ( 125)-0.0344540 ( 69)-0.0337909 ( 154)-0.0333182 ( 37)-0.0332078 ( 67) 0.0328096 ( 17) 0.0326788 ( 8) 0.0323133 ( 93) 0.0322912 ( 88) 0.0309836 ( 83) 0.0309205 ( 39) 0.0306044 ( 85)-0.0271178 ( 98) 0.0257771 ( 101)-0.0252690 ( 103)-0.0248146 ( 126)-0.0236857 ( 59)-0.0234657 ( 159) 0.0227898 ( 19)-0.0226649 ( 51)-0.0204031 ( 31)-0.0201286 ( 157) 0.0197088 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189241D+01 2 0.333226D-01 0.159739D+01 3 0.670837D-12 0.515982D-11 0.166173D+01 4 0.942002D-01 0.670353D+00 -0.379513D-11 0.541727D+00 5 0.532505D-13 -0.186743D-11 0.222340D+00 -0.523390D-12 0.136425D+00 6 -0.464271D-01 0.220491D+00 0.443346D-11 0.182671D+00 -0.320227D-12 6 6 0.170318D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190876D+01 2 -0.333226D-01 0.170822D+01 3 -0.607518D-12 -0.471198D-11 0.998110D+00 4 -0.941998D-01 -0.670353D+00 0.434238D-11 0.113905D+01 5 0.661194D-13 0.188143D-11 -0.222338D+00 0.274382D-12 0.116382D+00 6 0.464279D-01 -0.220490D+00 -0.453379D-11 -0.182671D+00 0.396514D-12 6 6 0.129482D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190059D+01 2 -0.299957D-07 0.165280D+01 3 0.316595D-13 0.223919D-12 0.132992D+01 4 0.178132D-06 -0.371486D-07 0.273622D-12 0.840387D+00 5 0.596850D-13 0.700233D-14 0.646598D-06 -0.124504D-12 0.126403D+00 6 0.419849D-06 0.447352D-06 -0.501670D-13 -0.542558D-07 0.381433D-13 6 6 0.149900D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:51:52 2013, MaxMem= 65536000 cpu: 4.3 (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 Fri Apr 19 17:51:53 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 Fri Apr 19 17:51:53 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= -0.0001976 Derivative Coupling -0.0450124375 -0.0000000021 0.0586560766 -0.0009969787 0.0000000020 -0.0004866514 -0.0104289474 -0.0000000020 -0.0079044653 0.0002722022 0.0000000005 -0.0012492245 -0.0450124375 0.0000000020 -0.0586560766 -0.0009969787 -0.0000000020 0.0004866514 -0.0104289474 0.0000000021 0.0079044653 0.0002722022 -0.0000000007 0.0012492245 0.1151890947 0.0000000001 0.0000000000 -0.0027101660 0.0000000000 0.0000000000 -0.0000733030 0.0000000000 -0.0003338008 -0.0000733030 0.0000000000 0.0003338008 Unscaled Gradient Difference -0.0510056526 -0.0000000032 0.1119044310 0.0025652384 -0.0000000009 0.0003687179 -0.1283205419 0.0000000069 -0.0822435456 -0.0000604929 0.0000000008 0.0003305097 0.0510056526 -0.0000000029 0.1119044310 -0.0025652384 -0.0000000011 0.0003687179 0.1283205419 0.0000000064 -0.0822435456 0.0000604929 0.0000000006 0.0003305097 0.0000000000 -0.0000000119 -0.1738671587 0.0000000000 0.0000000075 0.1156614146 -0.0022880007 -0.0000000010 -0.0012572409 0.0022880007 -0.0000000012 -0.0012572409 Gradient of iOther State -0.0116317809 -0.0000000170 0.0279425254 0.0011619072 -0.0000000028 0.0001555012 -0.0273153851 0.0000000128 -0.0209541309 0.0001215308 -0.0000000016 0.0002632732 0.0116317809 -0.0000000186 0.0279425254 -0.0011619072 -0.0000000029 0.0001555012 0.0273153851 0.0000000142 -0.0209541309 -0.0001215308 -0.0000000009 0.0002632732 0.0000000000 0.0000000071 -0.0424247197 0.0000000000 0.0000000090 0.0278637631 -0.0004431299 0.0000000004 -0.0001266906 0.0004431299 0.0000000005 -0.0001266906 Gradient of iVec State. -0.0626374335 -0.0000000203 0.1398469564 0.0037271456 -0.0000000037 0.0005242192 -0.1556359270 0.0000000197 -0.1031976765 0.0000610379 -0.0000000008 0.0005937829 0.0626374335 -0.0000000215 0.1398469564 -0.0037271456 -0.0000000040 0.0005242192 0.1556359270 0.0000000206 -0.1031976765 -0.0000610379 -0.0000000003 0.0005937829 0.0000000000 -0.0000000048 -0.2162918784 0.0000000000 0.0000000165 0.1435251777 -0.0027311306 -0.0000000006 -0.0013839315 0.0027311306 -0.0000000007 -0.0013839315 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:0.0246 and GrDif is:0.1203 But the length of DerCp is:0.1567 and GrDif is:0.3469 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1567) and UGrDif(L=0.3469) is 90.00 degs Angle of Force (L=0.4291) and UGrDif(L=0.3469) is 0.74 degs Angle of Force (L=0.4291) and DerCp (L=0.1567) is 90.00 degs Projected Gradient of iVec State. 0.0004495798 -0.0000000163 0.0014364868 0.0005542967 -0.0000000026 0.0000681655 0.0030790256 0.0000000112 -0.0014736637 0.0001358593 -0.0000000018 0.0001849876 -0.0004495798 -0.0000000180 0.0014364868 -0.0005542967 -0.0000000027 0.0000681655 -0.0030790256 0.0000000126 -0.0014736637 -0.0001358593 -0.0000000010 0.0001849876 0.0000000000 0.0000000099 -0.0012419929 0.0000000000 0.0000000072 0.0004678334 0.0000988132 0.0000000007 0.0001711035 -0.0000988132 0.0000000007 0.0001711035 Projected Ivec Gradient: RMS= 0.00092 MAX= 0.00308 SCoeff= 1.1390574506570093E-003 Scaled Projected Gradient of iVec State. 0.0003914815 -0.0000000163 0.0015639524 0.0005572186 -0.0000000026 0.0000685855 0.0029328611 0.0000000112 -0.0015673438 0.0001357904 -0.0000000018 0.0001853641 -0.0003914815 -0.0000000180 0.0015639524 -0.0005572186 -0.0000000027 0.0000685855 -0.0029328611 0.0000000126 -0.0015673438 -0.0001357904 -0.0000000010 0.0001853641 0.0000000000 0.0000000099 -0.0014400376 0.0000000000 0.0000000072 0.0005995784 0.0000962070 0.0000000007 0.0001696714 -0.0000962070 0.0000000007 0.0001696714 Leave Link 1003 at Fri Apr 19 17:51:56 2013, MaxMem= 65536000 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391481 0.000000016 -0.001563952 2 1 -0.000557219 0.000000003 -0.000068586 3 6 -0.002932861 -0.000000011 0.001567344 4 1 -0.000135790 0.000000002 -0.000185364 5 6 0.000391481 0.000000018 -0.001563952 6 1 0.000557219 0.000000003 -0.000068586 7 6 0.002932861 -0.000000013 0.001567344 8 1 0.000135790 0.000000001 -0.000185364 9 6 0.000000000 -0.000000010 0.001440038 10 6 0.000000000 -0.000000007 -0.000599578 11 1 -0.000096207 -0.000000001 -0.000169671 12 1 0.000096207 -0.000000001 -0.000169671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932861 RMS 0.000921354 Leave Link 716 at Fri Apr 19 17:51:56 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003362068 RMS 0.000594810 Search for a local minimum. Step number 5 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 2 3 4 5 Eigenvalues --- 0.01026 0.01285 0.01620 0.01684 0.01710 Eigenvalues --- 0.01964 0.02139 0.02718 0.02718 0.14059 Eigenvalues --- 0.15955 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.22000 0.23564 0.25000 0.28158 0.31862 Eigenvalues --- 0.34590 0.35832 0.35845 0.35905 0.35913 Eigenvalues --- 0.36000 0.37718 0.48512 0.52380 0.54524 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 28.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226937 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04652 -0.00055 0.00000 -0.00113 -0.00113 2.04540 R2 2.87091 -0.00141 0.00000 -0.00601 -0.00601 2.86490 R3 2.62918 -0.00038 0.00000 0.00101 0.00101 2.63019 R4 2.04035 0.00006 0.00000 0.00015 0.00015 2.04050 R5 2.52990 -0.00336 0.00000 -0.00690 -0.00690 2.52300 R6 2.04652 -0.00055 0.00000 -0.00113 -0.00113 2.04540 R7 2.87091 -0.00141 0.00000 -0.00601 -0.00601 2.86490 R8 2.62918 -0.00038 0.00000 0.00101 0.00101 2.63019 R9 2.04035 0.00006 0.00000 0.00015 0.00015 2.04050 R10 2.95395 -0.00094 0.00000 -0.00488 -0.00488 2.94907 R11 2.03811 -0.00017 0.00000 -0.00021 -0.00021 2.03790 R12 2.03811 -0.00017 0.00000 -0.00021 -0.00021 2.03790 A1 2.17402 0.00007 0.00000 0.00122 0.00122 2.17525 A2 2.21695 -0.00013 0.00000 -0.00133 -0.00133 2.21561 A3 1.89222 0.00005 0.00000 0.00011 0.00011 1.89233 A4 2.16444 0.00003 0.00000 0.00155 0.00155 2.16599 A5 1.87648 0.00040 0.00000 0.00138 0.00138 1.87786 A6 2.24227 -0.00043 0.00000 -0.00292 -0.00293 2.23934 A7 2.17402 0.00007 0.00000 0.00122 0.00122 2.17525 A8 2.21695 -0.00013 0.00000 -0.00133 -0.00133 2.21561 A9 1.89222 0.00005 0.00000 0.00011 0.00011 1.89233 A10 1.87648 0.00040 0.00000 0.00138 0.00138 1.87786 A11 2.24227 -0.00043 0.00000 -0.00292 -0.00293 2.23934 A12 2.16444 0.00003 0.00000 0.00155 0.00155 2.16599 A13 1.88739 -0.00091 0.00000 -0.00298 -0.00298 1.88441 A14 2.19790 0.00045 0.00000 0.00149 0.00149 2.19939 A15 2.19790 0.00045 0.00000 0.00149 0.00149 2.19939 A16 2.09625 -0.00007 0.00000 -0.00022 -0.00022 2.09603 A17 2.09625 -0.00007 0.00000 -0.00022 -0.00022 2.09603 A18 2.09069 0.00013 0.00000 0.00045 0.00045 2.09113 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 0.003362 0.000015 NO RMS Force 0.000595 0.000010 NO Maximum Displacement 0.008033 0.000060 NO RMS Displacement 0.002271 0.000040 NO Predicted change in Energy=-2.679577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:51:56 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 1.125794 0.000000 -0.103854 2 1 0 2.160661 0.000000 0.213308 3 6 0 0.667557 0.000000 -1.548983 4 1 0 1.336857 0.000000 -2.396317 5 6 0 -1.125794 0.000000 -0.103854 6 1 0 -2.160661 0.000000 0.213308 7 6 0 -0.667557 0.000000 -1.548983 8 1 0 -1.336857 0.000000 -2.396317 9 6 0 0.000000 0.000000 0.714554 10 6 0 0.000000 0.000000 2.275134 11 1 0 0.933048 0.000000 2.815859 12 1 0 -0.933048 0.000000 2.815859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082378 0.000000 3 C 1.516041 2.309769 0.000000 4 H 2.302158 2.736567 1.079785 0.000000 5 C 2.251588 3.301724 2.303152 3.364526 0.000000 6 H 3.301724 4.321323 3.332341 4.363803 1.082378 7 C 2.303152 3.332341 1.335115 2.176155 1.516041 8 H 3.364526 4.363803 2.176155 2.673714 2.302158 9 C 1.391835 2.218041 2.359922 3.385957 1.391835 10 C 2.631918 2.986567 3.881946 4.858975 2.631918 11 H 2.926068 2.877552 4.372909 5.227795 3.572612 12 H 3.572612 4.042810 4.649063 5.685002 2.926068 6 7 8 9 10 6 H 0.000000 7 C 2.309769 0.000000 8 H 2.736567 1.079785 0.000000 9 C 2.218041 2.359922 3.385957 0.000000 10 C 2.986567 3.881946 4.858975 1.560580 0.000000 11 H 4.042810 4.649063 5.685002 2.299144 1.078408 12 H 2.877552 4.372909 5.227795 2.299144 1.078408 11 12 11 H 0.000000 12 H 1.866096 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0439762 3.2891055 2.4119350 Leave Link 202 at Fri Apr 19 17:51:56 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 196.1507664165 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 Fri Apr 19 17:51:56 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 1.830D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:51:56 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:51:56 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 Fri Apr 19 17:51:57 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 Fri Apr 19 17:51:58 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 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 -0.000003 UV 0.000000 TOTAL -227.840643 ITN= 1 MaxIt= 64 E= -227.8406392213 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8406364282 DE= 2.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8406354869 DE= 9.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8406352844 DE= 2.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8406352557 DE= 2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8406352562 DE=-4.26D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8413346946 ( 1) 0.7115873 ( 4)-0.4365130 ( 15)-0.2516138 ( 11)-0.2044860 ( 21)-0.1856096 ( 3)-0.1777787 ( 33) 0.1393289 ( 13)-0.1294568 ( 26) 0.0897790 ( 40)-0.0887532 ( 52)-0.0887247 ( 76)-0.0761107 ( 47)-0.0756649 ( 60)-0.0697044 ( 92) 0.0664804 ( 110) 0.0562930 ( 5) 0.0562165 ( 70) 0.0557819 ( 45)-0.0536008 ( 18)-0.0521749 ( 14)-0.0521190 ( 43)-0.0486585 ( 58) 0.0477451 ( 99) 0.0472313 ( 84) 0.0377235 ( 136)-0.0376167 ( 123)-0.0360696 ( 86) 0.0349219 ( 69)-0.0343628 ( 125)-0.0339481 ( 154)-0.0331349 ( 17) 0.0324414 ( 37)-0.0323523 ( 67) 0.0321270 ( 93) 0.0317192 ( 88) 0.0316104 ( 8) 0.0311375 ( 83) 0.0305417 ( 39) 0.0303971 ( 85)-0.0270274 ( 98) 0.0258966 ( 101)-0.0248271 ( 103)-0.0242223 ( 59)-0.0240423 ( 126)-0.0233982 ( 19)-0.0229402 ( 159) 0.0226470 ( 51)-0.0198515 ( 31)-0.0196750 ( 157) 0.0195671 ( ( 2) EIGENVALUE -227.8406352588 ( 2) 0.8152236 ( 6) 0.4031073 ( 10)-0.1714947 ( 30) 0.1079743 ( 63)-0.1028665 ( 7)-0.0998066 ( 24) 0.0927933 ( 56)-0.0888955 ( 36)-0.0867832 ( 48)-0.0856492 ( 90)-0.0819011 ( 107) 0.0755593 ( 23) 0.0738112 ( 12)-0.0718977 ( 28) 0.0712589 ( 79)-0.0704250 ( 66) 0.0658554 ( 20) 0.0639614 ( 50)-0.0585649 ( 57)-0.0576198 ( 42) 0.0532054 ( 41)-0.0516307 ( 22)-0.0470596 ( 117)-0.0456481 ( 73) 0.0446879 ( 72)-0.0442559 ( 120)-0.0420954 ( 104)-0.0362427 ( 25) 0.0350643 ( 108)-0.0316239 ( 71)-0.0310247 ( 113) 0.0287765 ( 64)-0.0281588 ( 105) 0.0277667 ( 34)-0.0253568 ( 143)-0.0244822 ( 81) 0.0241633 ( 44) 0.0240841 ( 174) 0.0215758 ( 106) 0.0206003 ( 121)-0.0204823 ( 9)-0.0195575 ( 142) 0.0195435 ( 168) 0.0194848 ( 122)-0.0191149 ( 150) 0.0186457 ( 96) 0.0181873 ( 82)-0.0181611 ( 65) 0.0163299 ( 167)-0.0151496 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190961D+01 2 -0.332790D-01 0.170827D+01 3 0.335109D-10 0.305505D-09 0.998278D+00 4 -0.919253D-01 -0.672330D+00 -0.257272D-09 0.113964D+01 5 0.269226D-11 -0.615746D-10 -0.220169D+00 0.411228D-11 0.114655D+00 6 0.472165D-01 -0.220879D+00 0.199257D-09 -0.183430D+00 -0.137703D-10 6 6 0.129548D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189354D+01 2 0.332791D-01 0.160095D+01 3 -0.331624D-10 -0.305457D-09 0.166279D+01 4 0.919252D-01 0.672330D+00 0.257524D-09 0.538333D+00 5 -0.302622D-11 0.615589D-10 0.220169D+00 -0.452443D-11 0.134200D+00 6 -0.472164D-01 0.220879D+00 -0.199570D-09 0.183429D+00 0.135615D-10 6 6 0.170180D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190158D+01 2 0.543299D-07 0.165461D+01 3 0.174247D-12 0.235949D-13 0.133053D+01 4 -0.624927D-07 0.120184D-06 0.125968D-12 0.838985D+00 5 -0.166982D-12 -0.784963D-14 -0.389292D-07 -0.206076D-12 0.124428D+00 6 0.362480D-07 0.165714D-06 -0.156583D-12 -0.773919D-07 -0.104397D-12 6 6 0.149864D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:52:02 2013, MaxMem= 65536000 cpu: 4.3 (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 Fri Apr 19 17:52:02 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 Fri Apr 19 17:52:02 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= -0.0006994 Derivative Coupling -0.0449101199 0.0000000049 0.0586169479 -0.0010191934 -0.0000000049 -0.0004862080 -0.0104456299 0.0000000049 -0.0077267490 0.0002647249 -0.0000000013 -0.0012563754 -0.0449101200 -0.0000000044 -0.0586169480 -0.0010191934 0.0000000048 0.0004862080 -0.0104456300 -0.0000000050 0.0077267490 0.0002647249 0.0000000015 0.0012563754 0.1151165111 -0.0000000004 0.0000000000 -0.0027502785 0.0000000000 0.0000000000 -0.0000728979 -0.0000000001 -0.0003380411 -0.0000728979 0.0000000000 0.0003380411 Unscaled Gradient Difference 0.0512493578 -0.0000000073 -0.1125429987 -0.0025774622 -0.0000000022 -0.0003597601 0.1283918355 0.0000000164 0.0826085087 0.0000783423 0.0000000018 -0.0003263659 -0.0512493577 -0.0000000068 -0.1125429986 0.0025774622 -0.0000000027 -0.0003597601 -0.1283918355 0.0000000154 0.0826085087 -0.0000783423 0.0000000016 -0.0003263659 -0.0000000001 -0.0000000278 0.1754452096 0.0000000000 0.0000000158 -0.1167434672 0.0023134496 -0.0000000021 0.0012697448 -0.0023134496 -0.0000000020 0.0012697448 Gradient of iOther State -0.0628631496 0.0000000482 0.1379112618 0.0031723049 0.0000000091 0.0004609960 -0.1602768595 -0.0000000459 -0.1011905606 -0.0001234652 0.0000000012 0.0003104214 0.0628631496 0.0000000510 0.1379112617 -0.0031723049 0.0000000093 0.0004609960 0.1602768595 -0.0000000485 -0.1011905605 0.0001234652 0.0000000009 0.0003104214 0.0000000001 0.0000000096 -0.2151776280 0.0000000000 -0.0000000378 0.1432287646 -0.0027778862 0.0000000015 -0.0015176869 0.0027778862 0.0000000014 -0.0015176869 Gradient of iVec State. -0.0116137918 0.0000000409 0.0253682631 0.0005948426 0.0000000068 0.0001012359 -0.0318850240 -0.0000000296 -0.0185820519 -0.0000451229 0.0000000030 -0.0000159445 0.0116137918 0.0000000442 0.0253682631 -0.0005948426 0.0000000067 0.0001012359 0.0318850241 -0.0000000331 -0.0185820519 0.0000451229 0.0000000025 -0.0000159445 -0.0000000001 -0.0000000182 -0.0397324185 0.0000000000 -0.0000000220 0.0264852974 -0.0004644366 -0.0000000006 -0.0002479421 0.0004644366 -0.0000000006 -0.0002479421 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:0.0245 and GrDif is:0.1216 But the length of DerCp is:0.1566 and GrDif is:0.3488 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1566) and UGrDif(L=0.3488) is 90.00 degs Angle of Force (L=0.0810) and UGrDif(L=0.3488) is 177.54 degs Angle of Force (L=0.0810) and DerCp (L=0.1566) is 90.00 degs Projected Gradient of iVec State. 0.0002787466 0.0000000392 -0.0007476140 -0.0000032637 0.0000000063 0.0000177527 -0.0020913857 -0.0000000258 0.0005874539 -0.0000269434 0.0000000034 -0.0000916785 -0.0002787466 0.0000000426 -0.0007476140 0.0000032637 0.0000000060 0.0000177527 0.0020913857 -0.0000000295 0.0005874539 0.0000269434 0.0000000028 -0.0000916785 0.0000000000 -0.0000000246 0.0009800700 0.0000000000 -0.0000000183 -0.0006053087 0.0000724050 -0.0000000011 0.0000467053 -0.0000724050 -0.0000000010 0.0000467053 Projected Ivec Gradient: RMS= 0.00058 MAX= 0.00209 SCoeff= 4.0108821839454859E-003 Scaled Projected Gradient of iVec State. 0.0004843017 0.0000000392 -0.0011990107 -0.0000136016 0.0000000063 0.0000163097 -0.0015764212 -0.0000000257 0.0009187869 -0.0000266292 0.0000000034 -0.0000929875 -0.0004843017 0.0000000426 -0.0011990107 0.0000136016 0.0000000060 0.0000163097 0.0015764212 -0.0000000295 0.0009187869 0.0000266292 0.0000000029 -0.0000929875 0.0000000000 -0.0000000247 0.0016837601 0.0000000000 -0.0000000183 -0.0010735530 0.0000816840 -0.0000000011 0.0000517981 -0.0000816840 -0.0000000010 0.0000517981 Leave Link 1003 at Fri Apr 19 17:52:05 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 -0.000484302 -0.000000039 0.001199011 2 1 0.000013602 -0.000000006 -0.000016310 3 6 0.001576421 0.000000026 -0.000918787 4 1 0.000026629 -0.000000003 0.000092987 5 6 0.000484302 -0.000000043 0.001199011 6 1 -0.000013602 -0.000000006 -0.000016310 7 6 -0.001576421 0.000000029 -0.000918787 8 1 -0.000026629 -0.000000003 0.000092987 9 6 0.000000000 0.000000025 -0.001683760 10 6 0.000000000 0.000000018 0.001073553 11 1 -0.000081684 0.000000001 -0.000051798 12 1 0.000081684 0.000000001 -0.000051798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683760 RMS 0.000624250 Leave Link 716 at Fri Apr 19 17:52:05 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001519327 RMS 0.000330584 Search for a local minimum. Step number 6 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 2 3 4 5 6 Eigenvalues --- 0.01027 0.01286 0.01623 0.01687 0.01712 Eigenvalues --- 0.01964 0.02141 0.02718 0.02718 0.14773 Eigenvalues --- 0.15829 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.22000 0.23093 0.25000 0.31857 0.33594 Eigenvalues --- 0.35447 0.35832 0.35905 0.35908 0.36000 Eigenvalues --- 0.36514 0.39513 0.48508 0.51480 0.59747 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 21.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084720 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04540 0.00001 0.00000 -0.00006 -0.00006 2.04534 R2 2.86490 0.00076 0.00000 0.00214 0.00214 2.86704 R3 2.63019 -0.00052 0.00000 -0.00163 -0.00163 2.62856 R4 2.04050 -0.00006 0.00000 -0.00009 -0.00009 2.04041 R5 2.52300 0.00152 0.00000 0.00213 0.00213 2.52513 R6 2.04540 0.00001 0.00000 -0.00006 -0.00006 2.04534 R7 2.86490 0.00076 0.00000 0.00214 0.00214 2.86704 R8 2.63019 -0.00052 0.00000 -0.00163 -0.00163 2.62856 R9 2.04050 -0.00006 0.00000 -0.00009 -0.00009 2.04041 R10 2.94907 0.00097 0.00000 0.00230 0.00230 2.95136 R11 2.03790 -0.00010 0.00000 -0.00021 -0.00021 2.03768 R12 2.03790 -0.00010 0.00000 -0.00021 -0.00021 2.03768 A1 2.17525 -0.00014 0.00000 -0.00064 -0.00064 2.17461 A2 2.21561 -0.00010 0.00000 0.00015 0.00015 2.21577 A3 1.89233 0.00025 0.00000 0.00049 0.00049 1.89281 A4 2.16599 0.00013 0.00000 -0.00029 -0.00029 2.16569 A5 1.87786 -0.00042 0.00000 -0.00088 -0.00088 1.87697 A6 2.23934 0.00029 0.00000 0.00118 0.00118 2.24052 A7 2.17525 -0.00014 0.00000 -0.00064 -0.00064 2.17461 A8 2.21561 -0.00010 0.00000 0.00015 0.00015 2.21577 A9 1.89233 0.00025 0.00000 0.00049 0.00049 1.89281 A10 1.87786 -0.00042 0.00000 -0.00088 -0.00088 1.87697 A11 2.23934 0.00029 0.00000 0.00118 0.00118 2.24052 A12 2.16599 0.00013 0.00000 -0.00029 -0.00029 2.16569 A13 1.88441 0.00034 0.00000 0.00079 0.00079 1.88520 A14 2.19939 -0.00017 0.00000 -0.00040 -0.00040 2.19899 A15 2.19939 -0.00017 0.00000 -0.00040 -0.00040 2.19899 A16 2.09603 0.00000 0.00000 -0.00015 -0.00015 2.09588 A17 2.09603 0.00000 0.00000 -0.00015 -0.00015 2.09588 A18 2.09113 0.00001 0.00000 0.00030 0.00030 2.09143 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 0.001519 0.000015 NO RMS Force 0.000331 0.000010 NO Maximum Displacement 0.002889 0.000060 NO RMS Displacement 0.000847 0.000040 NO Predicted change in Energy=-6.318251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:52:05 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 1.125421 0.000000 -0.103490 2 1 0 2.160181 -0.000001 0.213916 3 6 0 0.668121 0.000000 -1.550105 4 1 0 1.338386 0.000000 -2.396612 5 6 0 -1.125421 0.000000 -0.103490 6 1 0 -2.160181 -0.000001 0.213916 7 6 0 -0.668121 0.000000 -1.550105 8 1 0 -1.338386 0.000000 -2.396612 9 6 0 0.000000 0.000000 0.713964 10 6 0 0.000000 0.000000 2.275759 11 1 0 0.933031 0.000000 2.816289 12 1 0 -0.933031 0.000000 2.816289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082346 0.000000 3 C 1.517174 2.310414 0.000000 4 H 2.302990 2.736824 1.079736 0.000000 5 C 2.250843 3.300898 2.304232 3.365821 0.000000 6 H 3.300898 4.320362 3.333325 4.365183 1.082346 7 C 2.304232 3.333325 1.336242 2.177761 1.517174 8 H 3.365821 4.365183 2.177761 2.676772 2.302990 9 C 1.390972 2.217302 2.360591 3.386290 1.390972 10 C 2.631995 2.986231 3.883763 4.860281 2.631995 11 H 2.926111 2.877194 4.374422 5.228637 3.572441 12 H 3.572441 4.042314 4.650707 5.686270 2.926111 6 7 8 9 10 6 H 0.000000 7 C 2.310414 0.000000 8 H 2.736824 1.079736 0.000000 9 C 2.217302 2.360591 3.386290 0.000000 10 C 2.986231 3.883763 4.860281 1.561795 0.000000 11 H 4.042314 4.650707 5.686270 2.300069 1.078294 12 H 2.877194 4.374422 5.228637 2.300069 1.078294 11 12 11 H 0.000000 12 H 1.866061 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0436653 3.2866922 2.4106149 Leave Link 202 at Fri Apr 19 17:52:05 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 196.1075251425 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 Fri Apr 19 17:52:05 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 1.835D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:52:05 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:52:06 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 Fri Apr 19 17:52:06 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 Fri Apr 19 17:52:07 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 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 -0.000001 UV 0.000000 TOTAL -227.840490 ITN= 1 MaxIt= 64 E= -227.8404893458 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8404919556 DE=-2.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8404924899 DE=-5.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8404925947 DE=-1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8404926125 DE=-1.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.8404926145 DE=-1.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8405627194 ( 1) 0.7106134 ( 4)-0.4373494 ( 15)-0.2514135 ( 11)-0.2050984 ( 21)-0.1858542 ( 3)-0.1774055 ( 33) 0.1388123 ( 13)-0.1308850 ( 26) 0.0899267 ( 52)-0.0886890 ( 40)-0.0885291 ( 47)-0.0762373 ( 76)-0.0760389 ( 60)-0.0694698 ( 92) 0.0667364 ( 5) 0.0564229 ( 110) 0.0561302 ( 70) 0.0560884 ( 45)-0.0537877 ( 14)-0.0523390 ( 18)-0.0519510 ( 43)-0.0487546 ( 58) 0.0478900 ( 99) 0.0472567 ( 84) 0.0379851 ( 136)-0.0375567 ( 123)-0.0361502 ( 86) 0.0349908 ( 125)-0.0341496 ( 69)-0.0340535 ( 154)-0.0331710 ( 37)-0.0327394 ( 17) 0.0325320 ( 67) 0.0324395 ( 93) 0.0319600 ( 8) 0.0316574 ( 88) 0.0312840 ( 83) 0.0306912 ( 39) 0.0305030 ( 85)-0.0270468 ( 98) 0.0258030 ( 101)-0.0250175 ( 103)-0.0244703 ( 59)-0.0237345 ( 126)-0.0235185 ( 19)-0.0228257 ( 159) 0.0226703 ( 51)-0.0201003 ( 31)-0.0198767 ( 157) 0.0196094 ( ( 2) EIGENVALUE -227.8404926143 ( 2) 0.8154681 ( 6) 0.4023703 ( 10)-0.1710516 ( 30) 0.1079683 ( 63)-0.1031110 ( 7)-0.1004828 ( 24) 0.0926800 ( 56)-0.0883648 ( 36)-0.0871992 ( 48)-0.0863557 ( 90)-0.0814923 ( 107) 0.0757151 ( 23) 0.0739278 ( 12)-0.0723229 ( 28) 0.0709100 ( 79)-0.0701876 ( 66) 0.0659187 ( 20) 0.0645895 ( 50)-0.0582405 ( 57)-0.0576941 ( 42) 0.0532341 ( 41)-0.0516157 ( 22)-0.0472575 ( 117)-0.0455030 ( 73) 0.0448046 ( 72)-0.0443304 ( 120)-0.0424312 ( 104)-0.0363867 ( 25) 0.0350530 ( 108)-0.0316439 ( 71)-0.0310152 ( 113) 0.0287501 ( 64)-0.0281013 ( 105) 0.0277590 ( 34)-0.0253490 ( 143)-0.0244776 ( 81) 0.0240571 ( 44) 0.0238036 ( 174) 0.0216271 ( 106) 0.0206468 ( 121)-0.0203747 ( 9)-0.0197679 ( 142) 0.0196805 ( 168) 0.0194535 ( 122)-0.0191384 ( 150) 0.0186648 ( 82)-0.0182923 ( 96) 0.0181342 ( 65) 0.0164092 ( 167)-0.0151499 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190941D+01 2 -0.332728D-01 0.170867D+01 3 0.160540D-09 0.144591D-08 0.998181D+00 4 -0.929232D-01 -0.671388D+00 -0.121421D-08 0.113931D+01 5 0.139294D-10 -0.301720D-09 -0.221097D+00 0.139331D-10 0.115217D+00 6 0.467255D-01 -0.220448D+00 0.955013D-09 -0.182913D+00 -0.663179D-10 6 6 0.129208D+00 Density Matrix for State 1 1 2 3 4 5 1 0.189319D+01 2 0.332728D-01 0.159929D+01 3 -0.160305D-09 -0.144585D-08 0.166255D+01 4 0.929233D-01 0.671388D+00 0.121406D-08 0.539910D+00 5 -0.137326D-10 0.301920D-09 0.221097D+00 -0.141593D-10 0.135035D+00 6 -0.467255D-01 0.220448D+00 -0.954887D-09 0.182913D+00 0.662692D-10 6 6 0.170028D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190130D+01 2 -0.209242D-07 0.165398D+01 3 0.117683D-12 0.314870D-13 0.133036D+01 4 0.313873D-07 -0.144311D-07 -0.734846D-13 0.839612D+00 5 0.983701D-13 0.100200D-12 0.198580D-07 -0.113118D-12 0.125126D+00 6 -0.226741D-07 -0.871704D-07 0.626173D-13 0.222002D-07 -0.243356D-13 6 6 0.149618D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:52:11 2013, MaxMem= 65536000 cpu: 4.2 (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 Fri Apr 19 17:52:11 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 Fri Apr 19 17:52:11 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= -0.0000701 Derivative Coupling -0.0449937806 -0.0000000053 0.0587221299 -0.0010119442 0.0000000058 -0.0004868449 -0.0104501281 -0.0000000059 -0.0078132215 0.0002687323 0.0000000016 -0.0012548780 -0.0449937808 0.0000000051 -0.0587221302 -0.0010119442 -0.0000000058 0.0004868449 -0.0104501284 0.0000000060 0.0078132217 0.0002687323 -0.0000000018 0.0012548780 0.1152540162 0.0000000002 0.0000000002 -0.0027335589 0.0000000000 -0.0000000001 -0.0000731079 0.0000000001 -0.0003363531 -0.0000731079 -0.0000000001 0.0003363531 Unscaled Gradient Difference 0.0512215533 0.0000000088 -0.1123021502 -0.0025774416 0.0000000029 -0.0003681589 0.1284587790 -0.0000000190 0.0824854552 0.0000713925 -0.0000000023 -0.0003296163 -0.0512215528 0.0000000078 -0.1123021496 0.0025774416 0.0000000032 -0.0003681589 -0.1284587789 -0.0000000188 0.0824854551 -0.0000713925 -0.0000000020 -0.0003296163 -0.0000000006 0.0000000338 0.1746790211 0.0000000000 -0.0000000206 -0.1161787619 0.0023051128 0.0000000030 0.0012643404 -0.0023051128 0.0000000033 0.0012643404 Gradient of iOther State -0.0635242097 -0.0000000596 0.1389900647 0.0031421937 -0.0000000110 0.0004464203 -0.1588467958 0.0000000569 -0.1019634033 -0.0000840193 -0.0000000016 0.0004066376 0.0635242095 -0.0000000607 0.1389900644 -0.0031421937 -0.0000000112 0.0004464203 0.1588467957 0.0000000575 -0.1019634032 0.0000840193 -0.0000000009 0.0004066376 0.0000000003 -0.0000000113 -0.2162052731 0.0000000000 0.0000000460 0.1435783368 -0.0028675230 -0.0000000019 -0.0015662511 0.0028675230 -0.0000000022 -0.0015662511 Gradient of iVec State. -0.0123026564 -0.0000000508 0.0266879145 0.0005647522 -0.0000000081 0.0000782614 -0.0303880168 0.0000000379 -0.0194779481 -0.0000126268 -0.0000000039 0.0000770213 0.0123026567 -0.0000000529 0.0266879148 -0.0005647522 -0.0000000080 0.0000782614 0.0303880168 0.0000000387 -0.0194779481 0.0000126268 -0.0000000029 0.0000770213 -0.0000000003 0.0000000225 -0.0415262520 0.0000000000 0.0000000254 0.0273995749 -0.0005624102 0.0000000010 -0.0003019107 0.0005624102 0.0000000011 -0.0003019107 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:0.0246 and GrDif is:0.1211 But the length of DerCp is:0.1568 and GrDif is:0.3480 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1568) and UGrDif(L=0.3480) is 90.00 degs Angle of Force (L=0.0825) and UGrDif(L=0.3480) is 179.76 degs Angle of Force (L=0.0825) and DerCp (L=0.1568) is 90.00 degs Projected Gradient of iVec State. -0.0001576221 -0.0000000487 0.0000601887 -0.0000463796 -0.0000000074 -0.0000090319 0.0000705733 0.0000000334 0.0000800042 0.0000043009 -0.0000000045 -0.0000011333 0.0001576221 -0.0000000511 0.0000601887 0.0000463796 -0.0000000072 -0.0000090319 -0.0000705733 0.0000000342 0.0000800042 -0.0000043009 -0.0000000033 -0.0000011333 0.0000000000 0.0000000305 -0.0001084777 0.0000000000 0.0000000205 -0.0001473263 -0.0000158498 0.0000000018 -0.0000021257 0.0000158498 0.0000000019 -0.0000021257 Projected Ivec Gradient: RMS= 0.00006 MAX= 0.00016 SCoeff= 4.0287670200099145E-004 Scaled Projected Gradient of iVec State. -0.0001369862 -0.0000000487 0.0000149448 -0.0000474180 -0.0000000074 -0.0000091803 0.0001223264 0.0000000334 0.0001132357 0.0000043296 -0.0000000045 -0.0000012661 0.0001369862 -0.0000000511 0.0000149448 0.0000474180 -0.0000000072 -0.0000091803 -0.0001223264 0.0000000342 0.0001132357 -0.0000043296 -0.0000000033 -0.0000012661 0.0000000000 0.0000000305 -0.0000381036 0.0000000000 0.0000000205 -0.0001941320 -0.0000149211 0.0000000018 -0.0000016163 0.0000149211 0.0000000019 -0.0000016163 Leave Link 1003 at Fri Apr 19 17:52:14 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 0.000136986 0.000000049 -0.000014945 2 1 0.000047418 0.000000007 0.000009180 3 6 -0.000122326 -0.000000033 -0.000113236 4 1 -0.000004330 0.000000004 0.000001266 5 6 -0.000136986 0.000000051 -0.000014945 6 1 -0.000047418 0.000000007 0.000009180 7 6 0.000122326 -0.000000034 -0.000113236 8 1 0.000004330 0.000000003 0.000001266 9 6 0.000000000 -0.000000031 0.000038104 10 6 0.000000000 -0.000000021 0.000194132 11 1 0.000014921 -0.000000002 0.000001616 12 1 -0.000014921 -0.000000002 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194132 RMS 0.000061879 Leave Link 716 at Fri Apr 19 17:52:14 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197365 RMS 0.000052116 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 Eigenvalues --- 0.01027 0.01286 0.01622 0.01686 0.01711 Eigenvalues --- 0.01964 0.02140 0.02718 0.02718 0.14895 Eigenvalues --- 0.15679 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.22000 0.24777 0.25000 0.31857 0.32926 Eigenvalues --- 0.35816 0.35832 0.35905 0.35909 0.36000 Eigenvalues --- 0.37719 0.41467 0.48505 0.50077 0.60407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 18.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025529 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04534 0.00005 0.00000 0.00014 0.00014 2.04547 R2 2.86704 0.00012 0.00000 0.00047 0.00047 2.86752 R3 2.62856 0.00017 0.00000 0.00039 0.00039 2.62894 R4 2.04041 0.00000 0.00000 -0.00002 -0.00002 2.04039 R5 2.52513 -0.00007 0.00000 -0.00018 -0.00018 2.52495 R6 2.04534 0.00005 0.00000 0.00014 0.00014 2.04547 R7 2.86704 0.00012 0.00000 0.00047 0.00047 2.86752 R8 2.62856 0.00017 0.00000 0.00039 0.00039 2.62894 R9 2.04041 0.00000 0.00000 -0.00002 -0.00002 2.04039 R10 2.95136 0.00020 0.00000 0.00062 0.00062 2.95199 R11 2.03768 0.00001 0.00000 0.00003 0.00003 2.03771 R12 2.03768 0.00001 0.00000 0.00003 0.00003 2.03771 A1 2.17461 0.00000 0.00000 -0.00007 -0.00007 2.17454 A2 2.21577 0.00001 0.00000 0.00011 0.00011 2.21588 A3 1.89281 -0.00001 0.00000 -0.00005 -0.00005 1.89277 A4 2.16569 -0.00002 0.00000 -0.00011 -0.00011 2.16558 A5 1.87697 0.00004 0.00000 0.00008 0.00008 1.87705 A6 2.24052 -0.00002 0.00000 0.00004 0.00004 2.24055 A7 2.17461 0.00000 0.00000 -0.00007 -0.00007 2.17454 A8 2.21577 0.00001 0.00000 0.00011 0.00011 2.21588 A9 1.89281 -0.00001 0.00000 -0.00005 -0.00005 1.89277 A10 1.87697 0.00004 0.00000 0.00008 0.00008 1.87705 A11 2.24052 -0.00002 0.00000 0.00004 0.00004 2.24055 A12 2.16569 -0.00002 0.00000 -0.00011 -0.00011 2.16558 A13 1.88520 -0.00005 0.00000 -0.00006 -0.00006 1.88514 A14 2.19899 0.00003 0.00000 0.00003 0.00003 2.19902 A15 2.19899 0.00003 0.00000 0.00003 0.00003 2.19902 A16 2.09588 0.00000 0.00000 -0.00005 -0.00005 2.09583 A17 2.09588 0.00000 0.00000 -0.00005 -0.00005 2.09583 A18 2.09143 0.00001 0.00000 0.00010 0.00010 2.09153 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 0.000197 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.000833 0.000060 NO RMS Displacement 0.000255 0.000040 NO Predicted change in Energy=-2.078751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:52:14 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 1.125562 0.000001 -0.103534 2 1 0 2.160436 0.000001 0.213743 3 6 0 0.668074 -0.000001 -1.550351 4 1 0 1.338364 -0.000001 -2.396828 5 6 0 -1.125562 0.000001 -0.103534 6 1 0 -2.160436 0.000001 0.213743 7 6 0 -0.668074 -0.000001 -1.550351 8 1 0 -1.338364 -0.000001 -2.396828 9 6 0 0.000000 0.000000 0.714075 10 6 0 0.000000 -0.000001 2.276199 11 1 0 0.933071 -0.000001 2.816690 12 1 0 -0.933071 -0.000001 2.816690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082419 0.000000 3 C 1.517424 2.310665 0.000000 4 H 2.303147 2.736948 1.079728 0.000000 5 C 2.251123 3.301280 2.304433 3.366026 0.000000 6 H 3.301280 4.320873 3.333542 4.365397 1.082419 7 C 2.304433 3.333542 1.336148 2.177687 1.517424 8 H 3.366026 4.365397 2.177687 2.676729 2.303147 9 C 1.391177 2.217615 2.360922 3.386583 1.391177 10 C 2.632493 2.986839 3.884432 4.860906 2.632493 11 H 2.926561 2.877804 4.375074 5.229248 3.572909 12 H 3.572909 4.042910 4.651313 5.686844 2.926561 6 7 8 9 10 6 H 0.000000 7 C 2.310665 0.000000 8 H 2.736948 1.079728 0.000000 9 C 2.217615 2.360922 3.386583 0.000000 10 C 2.986839 3.884432 4.860906 1.562124 0.000000 11 H 4.042910 4.651313 5.686844 2.300350 1.078310 12 H 2.877804 4.375074 5.229248 2.300350 1.078310 11 12 11 H 0.000000 12 H 1.866143 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0423140 3.2856022 2.4099326 Leave Link 202 at Fri Apr 19 17:52:14 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 196.0846491070 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 Fri Apr 19 17:52:14 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 1.835D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:52:14 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:52:15 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 Fri Apr 19 17:52:15 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 Fri Apr 19 17:52:16 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 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 -227.840423 ITN= 1 MaxIt= 64 E= -227.8404226682 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8404224515 DE= 2.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8404223309 DE= 1.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8404222996 DE= 3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.8404222918 DE= 7.81D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8404657701 ( 2) 0.8154234 ( 6) 0.4023852 ( 10)-0.1712180 ( 30) 0.1079422 ( 63)-0.1031467 ( 7)-0.1004366 ( 24) 0.0927419 ( 56)-0.0884425 ( 36)-0.0871703 ( 48)-0.0862875 ( 90)-0.0815810 ( 107) 0.0757323 ( 23) 0.0738996 ( 12)-0.0722718 ( 28) 0.0708631 ( 79)-0.0702740 ( 66) 0.0659263 ( 20) 0.0644644 ( 50)-0.0583412 ( 57)-0.0576616 ( 42) 0.0532524 ( 41)-0.0515850 ( 22)-0.0472074 ( 117)-0.0455452 ( 73) 0.0448076 ( 72)-0.0443110 ( 120)-0.0423969 ( 104)-0.0363841 ( 25) 0.0350666 ( 108)-0.0316583 ( 71)-0.0310151 ( 113) 0.0287473 ( 64)-0.0281029 ( 105) 0.0277481 ( 34)-0.0253579 ( 143)-0.0244790 ( 81) 0.0240801 ( 44) 0.0238749 ( 174) 0.0216423 ( 106) 0.0206404 ( 121)-0.0204122 ( 9)-0.0197115 ( 142) 0.0196753 ( 168) 0.0194686 ( 122)-0.0191342 ( 150) 0.0186803 ( 82)-0.0182759 ( 96) 0.0181494 ( 65) 0.0163992 ( 167)-0.0151662 ( ( 2) EIGENVALUE -227.8404222898 ( 1) 0.7103577 ( 4)-0.4374933 ( 15)-0.2516858 ( 11)-0.2050129 ( 21)-0.1859237 ( 3)-0.1776011 ( 33) 0.1389539 ( 13)-0.1307654 ( 26) 0.0900110 ( 52)-0.0886454 ( 40)-0.0885384 ( 47)-0.0761736 ( 76)-0.0761697 ( 60)-0.0695224 ( 92) 0.0667661 ( 5) 0.0563917 ( 110) 0.0562018 ( 70) 0.0560910 ( 45)-0.0537735 ( 14)-0.0522524 ( 18)-0.0518964 ( 43)-0.0487245 ( 58) 0.0478628 ( 99) 0.0473187 ( 84) 0.0379965 ( 136)-0.0376012 ( 123)-0.0361455 ( 86) 0.0349998 ( 125)-0.0341571 ( 69)-0.0340993 ( 154)-0.0332026 ( 37)-0.0326871 ( 17) 0.0325383 ( 67) 0.0324120 ( 93) 0.0319733 ( 8) 0.0315996 ( 88) 0.0313837 ( 83) 0.0307015 ( 39) 0.0305307 ( 85)-0.0270781 ( 98) 0.0258335 ( 101)-0.0249799 ( 103)-0.0244530 ( 59)-0.0237765 ( 126)-0.0235274 ( 19)-0.0228345 ( 159) 0.0226991 ( 51)-0.0200895 ( 31)-0.0198481 ( 157) 0.0196332 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189312D+01 2 0.332779D-01 0.159915D+01 3 0.771296D-08 0.694714D-07 0.166207D+01 4 0.927627D-01 0.671351D+00 -0.582497D-07 0.540336D+00 5 0.659278D-09 -0.145345D-07 0.221019D+00 0.628197D-09 0.135055D+00 6 -0.467826D-01 0.220349D+00 0.460053D-07 0.183132D+00 -0.319401D-08 6 6 0.170266D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190938D+01 2 -0.332778D-01 0.170865D+01 3 -0.771282D-08 -0.694709D-07 0.998176D+00 4 -0.927628D-01 -0.671351D+00 0.582501D-07 0.113926D+01 5 -0.659284D-09 0.145344D-07 -0.221019D+00 -0.628317D-09 0.115198D+00 6 0.467826D-01 -0.220349D+00 -0.460052D-07 -0.183132D+00 0.319403D-08 6 6 0.129336D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190125D+01 2 0.140956D-07 0.165390D+01 3 0.679976D-13 0.236380D-12 0.133012D+01 4 -0.297420D-07 0.706395D-08 0.176508D-12 0.839798D+00 5 -0.319302D-14 -0.590780D-13 -0.606227D-07 -0.600700D-13 0.125127D+00 6 -0.619800D-08 0.205997D-07 0.464724D-13 -0.125745D-07 0.112934D-13 6 6 0.149801D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:52:20 2013, MaxMem= 65536000 cpu: 3.7 (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 Fri Apr 19 17:52:20 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 Fri Apr 19 17:52:21 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= -0.0000435 Derivative Coupling -0.0450091457 0.0000000135 0.0587060051 -0.0010096994 -0.0000000140 -0.0004862180 -0.0104373680 0.0000000143 -0.0078039317 0.0002678300 -0.0000000040 -0.0012536728 -0.0450091394 -0.0000000129 -0.0587059914 -0.0010096997 0.0000000139 0.0004862181 -0.0104373523 -0.0000000144 0.0078039216 0.0002678300 0.0000000042 0.0012536728 0.1152515667 -0.0000000007 -0.0000000107 -0.0027287893 0.0000000000 0.0000000071 -0.0000730166 -0.0000000002 -0.0003361839 -0.0000730163 0.0000000002 0.0003361837 Unscaled Gradient Difference -0.0512221608 0.0000000210 0.1122335480 0.0025762516 0.0000000068 0.0003664170 -0.1283584517 -0.0000000461 -0.0824017487 -0.0000710017 -0.0000000053 0.0003284291 0.0512221828 0.0000000201 0.1122335767 -0.0025762511 0.0000000074 0.0003664167 0.1283584568 -0.0000000460 -0.0824017525 0.0000710016 -0.0000000049 0.0003284285 -0.0000000282 0.0000000806 -0.1746387329 0.0000000007 -0.0000000453 0.1161110035 -0.0023026474 0.0000000061 -0.0012627926 0.0023026475 0.0000000056 -0.0012627928 Gradient of iOther State -0.0121221870 0.0000001226 0.0266898106 0.0006299766 0.0000000197 0.0000877067 -0.0305353830 -0.0000000912 -0.0196505666 -0.0000177173 0.0000000089 0.0000866921 0.0121221761 0.0000001264 0.0266897963 -0.0006299769 0.0000000194 0.0000877069 0.0305353804 -0.0000000935 -0.0196505647 0.0000177174 0.0000000074 0.0000866924 0.0000000141 -0.0000000521 -0.0414372715 -0.0000000003 -0.0000000647 0.0276048158 -0.0005504042 -0.0000000016 -0.0002974090 0.0005504042 -0.0000000015 -0.0002974089 Gradient of iVec State. -0.0633443478 0.0000001436 0.1389233587 0.0032062282 0.0000000266 0.0004541237 -0.1588938347 -0.0000001372 -0.1020523153 -0.0000887191 0.0000000036 0.0004151212 0.0633443588 0.0000001465 0.1389233730 -0.0032062280 0.0000000268 0.0004541236 0.1588938372 -0.0000001395 -0.1020523173 0.0000887191 0.0000000025 0.0004151210 -0.0000000141 0.0000000285 -0.2160760044 0.0000000003 -0.0000001100 0.1437158193 -0.0028530516 0.0000000045 -0.0015602017 0.0028530516 0.0000000041 -0.0015602017 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:0.0246 and GrDif is:0.1210 But the length of DerCp is:0.1568 and GrDif is:0.3478 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1568) and UGrDif(L=0.3478) is 90.00 degs Angle of Force (L=0.4305) and UGrDif(L=0.3478) is 0.02 degs Angle of Force (L=0.4305) and DerCp (L=0.1568) is 90.00 degs Projected Gradient of iVec State. 0.0000540625 0.0000001177 0.0000102779 0.0000175648 0.0000000181 0.0000006042 -0.0000227384 -0.0000000802 -0.0000624890 -0.0000008393 0.0000000101 0.0000086200 -0.0000540624 0.0000001216 0.0000102779 -0.0000175649 0.0000000177 0.0000006043 0.0000227383 -0.0000000825 -0.0000624891 0.0000008393 0.0000000086 0.0000086200 0.0000000000 -0.0000000712 0.0000768571 0.0000000000 -0.0000000540 0.0000035669 -0.0000030319 -0.0000000030 0.0000027749 0.0000030319 -0.0000000029 0.0000027749 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00008 SCoeff= 2.5001456429615414E-004 Scaled Projected Gradient of iVec State. 0.0000412562 0.0000001177 0.0000383379 0.0000182089 0.0000000181 0.0000006959 -0.0000548298 -0.0000000802 -0.0000830907 -0.0000008570 0.0000000101 0.0000087021 -0.0000412561 0.0000001216 0.0000383379 -0.0000182090 0.0000000177 0.0000006959 0.0000548298 -0.0000000825 -0.0000830908 0.0000008571 0.0000000086 0.0000087022 0.0000000000 -0.0000000712 0.0000331948 0.0000000000 -0.0000000540 0.0000325963 -0.0000036076 -0.0000000030 0.0000024592 0.0000036076 -0.0000000029 0.0000024592 Leave Link 1003 at Fri Apr 19 17:52:23 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 -0.000041256 -0.000000118 -0.000038338 2 1 -0.000018209 -0.000000018 -0.000000696 3 6 0.000054830 0.000000080 0.000083091 4 1 0.000000857 -0.000000010 -0.000008702 5 6 0.000041256 -0.000000122 -0.000038338 6 1 0.000018209 -0.000000018 -0.000000696 7 6 -0.000054830 0.000000083 0.000083091 8 1 -0.000000857 -0.000000009 -0.000008702 9 6 0.000000000 0.000000071 -0.000033195 10 6 0.000000000 0.000000054 -0.000032596 11 1 0.000003608 0.000000003 -0.000002459 12 1 -0.000003608 0.000000003 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083091 RMS 0.000028472 Leave Link 716 at Fri Apr 19 17:52:23 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078721 RMS 0.000019628 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 Eigenvalues --- 0.01027 0.01286 0.01622 0.01686 0.01711 Eigenvalues --- 0.01964 0.02140 0.02718 0.02718 0.15484 Eigenvalues --- 0.15513 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.22000 0.24948 0.25000 0.31857 0.35015 Eigenvalues --- 0.35832 0.35905 0.35907 0.36000 0.36376 Eigenvalues --- 0.39446 0.46812 0.48506 0.49315 0.60492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 21.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04547 -0.00002 0.00000 -0.00004 -0.00004 2.04544 R2 2.86752 -0.00008 0.00000 -0.00018 -0.00018 2.86733 R3 2.62894 -0.00005 0.00000 -0.00007 -0.00007 2.62887 R4 2.04039 0.00001 0.00000 0.00002 0.00002 2.04041 R5 2.52495 0.00003 0.00000 0.00006 0.00006 2.52501 R6 2.04547 -0.00002 0.00000 -0.00004 -0.00004 2.04544 R7 2.86752 -0.00008 0.00000 -0.00018 -0.00018 2.86733 R8 2.62894 -0.00005 0.00000 -0.00007 -0.00007 2.62887 R9 2.04039 0.00001 0.00000 0.00002 0.00002 2.04041 R10 2.95199 -0.00004 0.00000 -0.00012 -0.00012 2.95187 R11 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 R12 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 A1 2.17454 0.00001 0.00000 0.00004 0.00004 2.17458 A2 2.21588 0.00000 0.00000 -0.00004 -0.00004 2.21584 A3 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A4 2.16558 0.00001 0.00000 0.00006 0.00006 2.16564 A5 1.87705 -0.00001 0.00000 -0.00001 -0.00001 1.87704 A6 2.24055 0.00000 0.00000 -0.00005 -0.00005 2.24051 A7 2.17454 0.00001 0.00000 0.00004 0.00004 2.17458 A8 2.21588 0.00000 0.00000 -0.00004 -0.00004 2.21584 A9 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A10 1.87705 -0.00001 0.00000 -0.00001 -0.00001 1.87704 A11 2.24055 0.00000 0.00000 -0.00005 -0.00005 2.24051 A12 2.16558 0.00001 0.00000 0.00006 0.00006 2.16564 A13 1.88514 0.00002 0.00000 0.00001 0.00001 1.88515 A14 2.19902 -0.00001 0.00000 -0.00001 -0.00001 2.19902 A15 2.19902 -0.00001 0.00000 -0.00001 -0.00001 2.19902 A16 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A17 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A18 2.09153 0.00001 0.00000 0.00002 0.00002 2.09155 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 0.000079 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.000194 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-2.306971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 17:52:23 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 1.125536 -0.000001 -0.103537 2 1 0 2.160375 -0.000002 0.213784 3 6 0 0.668089 0.000001 -1.550266 4 1 0 1.338344 0.000001 -2.396782 5 6 0 -1.125536 -0.000001 -0.103537 6 1 0 -2.160375 -0.000002 0.213784 7 6 0 -0.668089 0.000001 -1.550266 8 1 0 -1.338344 0.000001 -2.396782 9 6 0 0.000000 -0.000001 0.714041 10 6 0 0.000000 0.000001 2.276102 11 1 0 0.933077 0.000001 2.816587 12 1 0 -0.933077 0.000001 2.816587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082398 0.000000 3 C 1.517327 2.310582 0.000000 4 H 2.303098 2.736931 1.079736 0.000000 5 C 2.251071 3.301197 2.304369 3.365958 0.000000 6 H 3.301197 4.320751 3.333480 4.365329 1.082398 7 C 2.304369 3.333480 1.336179 2.177697 1.517327 8 H 3.365958 4.365329 2.177697 2.676688 2.303098 9 C 1.391138 2.217539 2.360812 3.386501 1.391138 10 C 2.632397 2.986700 3.884255 4.860763 2.632397 11 H 2.926460 2.877646 4.374886 5.229097 3.572816 12 H 3.572816 4.042775 4.651144 5.686702 2.926460 6 7 8 9 10 6 H 0.000000 7 C 2.310582 0.000000 8 H 2.736931 1.079736 0.000000 9 C 2.217539 2.360812 3.386501 0.000000 10 C 2.986700 3.884255 4.860763 1.562061 0.000000 11 H 4.042775 4.651144 5.686702 2.300290 1.078312 12 H 2.877646 4.374886 5.229097 2.300290 1.078312 11 12 11 H 0.000000 12 H 1.866155 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0425617 3.2858959 2.4101082 Leave Link 202 at Fri Apr 19 17:52:23 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 196.0905183033 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 Fri Apr 19 17:52:23 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 1.835D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 19 17:52:24 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 17:52:24 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 Fri Apr 19 17:52:24 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 Fri Apr 19 17:52:25 2013, MaxMem= 65536000 cpu: 1.1 (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 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 -227.840472 ITN= 1 MaxIt= 64 E= -227.8404724351 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8404724666 DE=-3.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.8404724936 DE=-2.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.8404724994 DE=-5.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8404754253 ( 2) 0.8154311 ( 6) 0.4023862 ( 10)-0.1711612 ( 30) 0.1079555 ( 63)-0.1031336 ( 7)-0.1004503 ( 24) 0.0927404 ( 56)-0.0884242 ( 36)-0.0871810 ( 48)-0.0863044 ( 90)-0.0815617 ( 107) 0.0757301 ( 23) 0.0739076 ( 12)-0.0722791 ( 28) 0.0708811 ( 79)-0.0702483 ( 66) 0.0659240 ( 20) 0.0645036 ( 50)-0.0583143 ( 57)-0.0576750 ( 42) 0.0532483 ( 41)-0.0515979 ( 22)-0.0472216 ( 117)-0.0455324 ( 73) 0.0448052 ( 72)-0.0443195 ( 120)-0.0424068 ( 104)-0.0363830 ( 25) 0.0350605 ( 108)-0.0316527 ( 71)-0.0310152 ( 113) 0.0287494 ( 64)-0.0281036 ( 105) 0.0277528 ( 34)-0.0253547 ( 143)-0.0244811 ( 81) 0.0240730 ( 44) 0.0238537 ( 174) 0.0216385 ( 106) 0.0206448 ( 121)-0.0204006 ( 9)-0.0197308 ( 142) 0.0196778 ( 168) 0.0194645 ( 122)-0.0191375 ( 150) 0.0186777 ( 82)-0.0182790 ( 96) 0.0181447 ( 65) 0.0164017 ( 167)-0.0151612 ( ( 2) EIGENVALUE -227.8404725004 ( 1) 0.7104336 ( 4)-0.4374616 ( 15)-0.2515921 ( 11)-0.2050528 ( 21)-0.1858973 ( 3)-0.1775176 ( 33) 0.1389205 ( 13)-0.1307957 ( 26) 0.0899800 ( 52)-0.0886631 ( 40)-0.0885397 ( 47)-0.0761947 ( 76)-0.0761321 ( 60)-0.0695054 ( 92) 0.0667596 ( 5) 0.0564006 ( 110) 0.0561821 ( 70) 0.0560908 ( 45)-0.0537735 ( 14)-0.0522809 ( 18)-0.0519188 ( 43)-0.0487337 ( 58) 0.0478733 ( 99) 0.0472997 ( 84) 0.0379917 ( 136)-0.0375875 ( 123)-0.0361501 ( 86) 0.0349966 ( 125)-0.0341530 ( 69)-0.0340857 ( 154)-0.0331941 ( 37)-0.0327054 ( 17) 0.0325311 ( 67) 0.0324189 ( 93) 0.0319679 ( 8) 0.0316077 ( 88) 0.0313540 ( 83) 0.0306952 ( 39) 0.0305222 ( 85)-0.0270692 ( 98) 0.0258220 ( 101)-0.0249918 ( 103)-0.0244581 ( 59)-0.0237649 ( 126)-0.0235265 ( 19)-0.0228337 ( 159) 0.0226907 ( 51)-0.0200933 ( 31)-0.0198537 ( 157) 0.0196260 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189314D+01 2 0.332768D-01 0.159916D+01 3 0.140514D-06 0.126681D-05 0.166225D+01 4 0.927955D-01 0.671362D+00 -0.106290D-05 0.540205D+00 5 0.120488D-07 -0.264893D-06 0.221043D+00 0.116941D-07 0.135044D+00 6 -0.467695D-01 0.220398D+00 0.838113D-06 0.183036D+00 -0.581947D-07 6 6 0.170196D+00 Density Matrix for State 1 1 2 3 4 5 1 0.190939D+01 2 -0.332768D-01 0.170864D+01 3 -0.140514D-06 -0.126681D-05 0.998179D+00 4 -0.927954D-01 -0.671362D+00 0.106290D-05 0.113928D+01 5 -0.120487D-07 0.264893D-06 -0.221043D+00 -0.116943D-07 0.115204D+00 6 0.467695D-01 -0.220398D+00 -0.838113D-06 -0.183036D+00 0.581947D-07 6 6 0.129306D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190127D+01 2 -0.401359D-08 0.165390D+01 3 0.149314D-13 0.264360D-13 0.133021D+01 4 0.185397D-07 0.895509D-08 0.649665D-13 0.839743D+00 5 0.559978D-13 -0.283503D-13 0.694393D-07 -0.779112D-13 0.125124D+00 6 0.198227D-07 0.159150D-07 0.233837D-12 -0.490881D-08 -0.162112D-13 6 6 0.149751D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Fri Apr 19 17:52:29 2013, MaxMem= 65536000 cpu: 3.4 (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 Fri Apr 19 17:52:29 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 Fri Apr 19 17:52:29 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= -0.0000029 Derivative Coupling -0.0450008809 -0.0000000200 0.0587101310 -0.0010104605 0.0000000219 -0.0004864101 -0.0104421134 -0.0000000224 -0.0078075200 0.0002680880 0.0000000064 -0.0012540546 -0.0450007669 0.0000000195 -0.0587098811 -0.0010104663 -0.0000000218 0.0004864109 -0.0104418275 0.0000000225 0.0078073365 0.0002680881 -0.0000000066 0.0012540553 0.1152464844 0.0000000005 -0.0000001944 -0.0027300704 0.0000000000 0.0000001293 -0.0000730399 0.0000000004 -0.0003362414 -0.0000730348 -0.0000000004 0.0003362386 Unscaled Gradient Difference -0.0512155467 -0.0000000334 0.1122583953 0.0025764783 -0.0000000109 0.0003668452 -0.1283951438 0.0000000727 -0.0824329511 -0.0000712203 0.0000000090 0.0003288622 0.0512159475 -0.0000000323 0.1122589182 -0.0025764693 -0.0000000114 0.0003668408 0.1283952368 0.0000000720 -0.0824330206 0.0000712180 0.0000000086 0.0003288510 -0.0000005132 -0.0000001303 -0.1746380246 0.0000000122 0.0000000798 0.1161212410 -0.0023031435 -0.0000000118 -0.0012629772 0.0023031442 -0.0000000119 -0.0012629802 Gradient of iOther State -0.0121569836 -0.0000001969 0.0266602399 0.0006114104 -0.0000000316 0.0000862353 -0.0304890451 0.0000001462 -0.0195777444 -0.0000151334 -0.0000000139 0.0000777438 0.0121567832 -0.0000002005 0.0266599785 -0.0006114149 -0.0000000314 0.0000862374 0.0304889987 0.0000001489 -0.0195777096 0.0000151346 -0.0000000127 0.0000777493 0.0000002566 0.0000000850 -0.0414616117 -0.0000000061 0.0000000986 0.0275664900 -0.0005464136 0.0000000041 -0.0002988050 0.0005464133 0.0000000041 -0.0002988035 Gradient of iVec State. -0.0633725303 -0.0000002303 0.1389186352 0.0031878888 -0.0000000425 0.0004530804 -0.1588841890 0.0000002189 -0.1020106955 -0.0000863537 -0.0000000049 0.0004066059 0.0633727307 -0.0000002328 0.1389188967 -0.0031878843 -0.0000000428 0.0004530783 0.1588842355 0.0000002209 -0.1020107302 0.0000863525 -0.0000000041 0.0004066003 -0.0000002566 -0.0000000453 -0.2160996364 0.0000000061 0.0000001784 0.1436877310 -0.0028495571 -0.0000000077 -0.0015617822 0.0028495574 -0.0000000078 -0.0015617837 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:0.0246 and GrDif is:0.1210 But the length of DerCp is:0.1568 and GrDif is:0.3479 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1568) and UGrDif(L=0.3479) is 90.00 degs Angle of Force (L=0.4305) and UGrDif(L=0.3479) is 0.00 degs Angle of Force (L=0.4305) and DerCp (L=0.1568) is 90.00 degs Projected Gradient of iVec State. 0.0000041894 -0.0000001890 0.0000045241 -0.0000003657 -0.0000000290 -0.0000008698 -0.0000018503 0.0000001290 -0.0000041855 0.0000017769 -0.0000000160 -0.0000003397 -0.0000041895 -0.0000001929 0.0000045241 0.0000003657 -0.0000000286 -0.0000008698 0.0000018503 0.0000001318 -0.0000041855 -0.0000017769 -0.0000000148 -0.0000003398 0.0000000000 0.0000001160 0.0000058249 0.0000000000 0.0000000796 -0.0000062578 0.0000004633 0.0000000069 0.0000010874 -0.0000004633 0.0000000070 0.0000010874 Projected Ivec Gradient: RMS= 0.00000 MAX= 0.00001 SCoeff= 1.6815739360093593E-005 Scaled Projected Gradient of iVec State. 0.0000033282 -0.0000001890 0.0000064118 -0.0000003224 -0.0000000290 -0.0000008636 -0.0000040094 0.0000001290 -0.0000055717 0.0000017757 -0.0000000160 -0.0000003342 -0.0000033282 -0.0000001929 0.0000064118 0.0000003224 -0.0000000286 -0.0000008636 0.0000040094 0.0000001318 -0.0000055717 -0.0000017757 -0.0000000148 -0.0000003342 0.0000000000 0.0000001160 0.0000028883 0.0000000000 0.0000000796 -0.0000043051 0.0000004246 0.0000000069 0.0000010662 -0.0000004246 0.0000000070 0.0000010662 Leave Link 1003 at Fri Apr 19 17:52:31 2013, MaxMem= 65536000 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003328 0.000000189 -0.000006412 2 1 0.000000322 0.000000029 0.000000864 3 6 0.000004009 -0.000000129 0.000005572 4 1 -0.000001776 0.000000016 0.000000334 5 6 0.000003328 0.000000193 -0.000006412 6 1 -0.000000322 0.000000029 0.000000864 7 6 -0.000004009 -0.000000132 0.000005572 8 1 0.000001776 0.000000015 0.000000334 9 6 0.000000000 -0.000000116 -0.000002888 10 6 0.000000000 -0.000000080 0.000004305 11 1 -0.000000425 -0.000000007 -0.000001066 12 1 0.000000425 -0.000000007 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000002563 Leave Link 716 at Fri Apr 19 17:52:32 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006195 RMS 0.000001360 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 Eigenvalues --- 0.01027 0.01286 0.01622 0.01686 0.01711 Eigenvalues --- 0.01964 0.02140 0.02718 0.02718 0.14909 Eigenvalues --- 0.15590 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.22000 0.25000 0.25635 0.31857 0.34967 Eigenvalues --- 0.35832 0.35905 0.35906 0.36000 0.36472 Eigenvalues --- 0.39010 0.45538 0.48100 0.48506 0.60761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 42.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04544 0.00000 0.00000 0.00000 0.00000 2.04544 R2 2.86733 -0.00001 0.00000 -0.00002 -0.00002 2.86732 R3 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R4 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R5 2.52501 0.00000 0.00000 0.00000 0.00000 2.52501 R6 2.04544 0.00000 0.00000 0.00000 0.00000 2.04544 R7 2.86733 -0.00001 0.00000 -0.00002 -0.00002 2.86732 R8 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R9 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R10 2.95187 0.00000 0.00000 0.00000 0.00000 2.95187 R11 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 R12 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 A1 2.17458 0.00000 0.00000 0.00001 0.00001 2.17458 A2 2.21584 0.00000 0.00000 -0.00001 -0.00001 2.21583 A3 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A4 2.16564 0.00000 0.00000 0.00001 0.00001 2.16565 A5 1.87704 0.00000 0.00000 0.00000 0.00000 1.87704 A6 2.24051 0.00000 0.00000 -0.00001 -0.00001 2.24049 A7 2.17458 0.00000 0.00000 0.00001 0.00001 2.17458 A8 2.21584 0.00000 0.00000 -0.00001 -0.00001 2.21583 A9 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A10 1.87704 0.00000 0.00000 0.00000 0.00000 1.87704 A11 2.24051 0.00000 0.00000 -0.00001 -0.00001 2.24049 A12 2.16564 0.00000 0.00000 0.00001 0.00001 2.16565 A13 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A14 2.19902 0.00000 0.00000 0.00000 0.00000 2.19902 A15 2.19902 0.00000 0.00000 0.00000 0.00000 2.19902 A16 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A17 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A18 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 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 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -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 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.590957D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3911 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0797 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3362 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5173 -DE/DX = 0.0 ! ! R8 R(5,9) 1.3911 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0797 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5621 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.5942 -DE/DX = 0.0 ! ! A2 A(2,1,9) 126.9582 -DE/DX = 0.0 ! ! A3 A(3,1,9) 108.4477 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0819 -DE/DX = 0.0 ! ! A5 A(1,3,7) 107.5466 -DE/DX = 0.0 ! ! A6 A(4,3,7) 128.3715 -DE/DX = 0.0 ! ! A7 A(6,5,7) 124.5942 -DE/DX = 0.0 ! ! A8 A(6,5,9) 126.9582 -DE/DX = 0.0 ! ! A9 A(7,5,9) 108.4477 -DE/DX = 0.0 ! ! A10 A(3,7,5) 107.5466 -DE/DX = 0.0 ! ! A11 A(3,7,8) 128.3715 -DE/DX = 0.0 ! ! A12 A(5,7,8) 124.0819 -DE/DX = 0.0 ! ! A13 A(1,9,5) 108.0114 -DE/DX = 0.0 ! ! A14 A(1,9,10) 125.9943 -DE/DX = 0.0 ! ! A15 A(5,9,10) 125.9943 -DE/DX = 0.0 ! ! A16 A(9,10,11) 120.0816 -DE/DX = 0.0 ! ! A17 A(9,10,12) 120.0816 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.8369 -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) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,9,5) 180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,9,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 180.0001 -DE/DX = 0.0 ! ! D9 D(1,3,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,7,8) 180.0001 -DE/DX = 0.0 ! ! D11 D(4,3,7,5) -180.0001 -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) 0.0001 -DE/DX = 0.0 ! ! D16 D(9,5,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(6,5,9,1) -180.0001 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) -0.0001 -DE/DX = 0.0 ! ! D19 D(7,5,9,1) -0.0001 -DE/DX = 0.0 ! ! D20 D(7,5,9,10) -180.0001 -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 7 0.124 Angstoms. Leave Link 103 at Fri Apr 19 17:52:32 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 1.125536 -0.000001 -0.103537 2 1 0 2.160375 -0.000002 0.213784 3 6 0 0.668089 0.000001 -1.550266 4 1 0 1.338344 0.000001 -2.396782 5 6 0 -1.125536 -0.000001 -0.103537 6 1 0 -2.160375 -0.000002 0.213784 7 6 0 -0.668089 0.000001 -1.550266 8 1 0 -1.338344 0.000001 -2.396782 9 6 0 0.000000 -0.000001 0.714041 10 6 0 0.000000 0.000001 2.276102 11 1 0 0.933077 0.000001 2.816587 12 1 0 -0.933077 0.000001 2.816587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082398 0.000000 3 C 1.517327 2.310582 0.000000 4 H 2.303098 2.736931 1.079736 0.000000 5 C 2.251071 3.301197 2.304369 3.365958 0.000000 6 H 3.301197 4.320751 3.333480 4.365329 1.082398 7 C 2.304369 3.333480 1.336179 2.177697 1.517327 8 H 3.365958 4.365329 2.177697 2.676688 2.303098 9 C 1.391138 2.217539 2.360812 3.386501 1.391138 10 C 2.632397 2.986700 3.884255 4.860763 2.632397 11 H 2.926460 2.877646 4.374886 5.229097 3.572816 12 H 3.572816 4.042775 4.651144 5.686702 2.926460 6 7 8 9 10 6 H 0.000000 7 C 2.310582 0.000000 8 H 2.736931 1.079736 0.000000 9 C 2.217539 2.360812 3.386501 0.000000 10 C 2.986700 3.884255 4.860763 1.562061 0.000000 11 H 4.042775 4.651144 5.686702 2.300290 1.078312 12 H 2.877646 4.374886 5.229097 2.300290 1.078312 11 12 11 H 0.000000 12 H 1.866155 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0425617 3.2858959 2.4101082 Leave Link 202 at Fri Apr 19 17:52:32 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. eigenvalues -- 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7 C 1S 0.00000 -0.00425 0.00009 2.07098 20 2S 0.00000 0.09293 -0.00682 -0.05380 0.82549 21 2PX 0.00000 0.02779 -0.00512 0.00000 0.00000 22 2PY 0.08318 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.12040 -0.00709 0.00000 0.00000 24 8 H 1S 0.00000 -0.01163 -0.00090 -0.00731 0.14658 25 9 C 1S 0.00000 -0.00261 0.00012 0.00000 0.00006 26 2S 0.00000 0.04319 -0.00755 0.00006 -0.00547 27 2PX 0.00000 0.07259 -0.01414 0.00001 -0.00063 28 2PY 0.04188 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 -0.00392 -0.00049 0.00012 -0.00949 30 10 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00423 -0.00059 0.00000 0.00006 32 2PX 0.00000 -0.00085 -0.00014 0.00000 0.00000 33 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00494 -0.00066 0.00000 0.00015 35 11 H 1S 0.00000 0.00034 0.00001 0.00000 0.00000 36 12 H 1S 0.00000 -0.00084 0.00031 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60930 22 2PY 0.00000 0.84950 23 2PZ 0.00000 0.00000 0.61123 24 8 H 1S 0.09646 0.00000 0.15634 0.58528 25 9 C 1S 0.00001 0.00000 0.00013 0.00000 2.07032 26 2S -0.00083 0.00000 -0.00944 0.00039 -0.05407 27 2PX -0.00045 0.00000 -0.00269 0.00023 0.00000 28 2PY 0.00000 -0.00133 0.00000 0.00000 0.00000 29 2PZ -0.00039 0.00000 -0.00967 0.00046 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00001 0.00000 0.00016 0.00000 -0.00141 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 34 2PZ -0.00002 0.00000 0.00033 0.00000 -0.00420 35 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00009 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 26 27 28 29 30 26 2S 0.83752 27 2PX 0.00000 0.61434 28 2PY 0.00000 0.00000 0.78823 29 2PZ 0.00000 0.00000 0.00000 0.59980 30 10 C 1S -0.00139 0.00000 0.00000 -0.00423 2.06949 31 2S 0.03428 0.00000 0.00000 0.09815 -0.05626 32 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.07865 0.00000 0.00000 34 2PZ 0.10092 0.00000 0.00000 0.14604 0.00000 35 11 H 1S -0.00699 -0.00170 0.00000 -0.01068 -0.00729 36 12 H 1S -0.00699 -0.00170 0.00000 -0.01068 -0.00729 31 32 33 34 35 31 2S 0.87142 32 2PX 0.00000 0.60264 33 2PY 0.00000 0.00000 0.88971 34 2PZ 0.00000 0.00000 0.00000 0.58127 35 11 H 1S 0.14192 0.19271 0.00000 0.06233 0.59058 36 12 H 1S 0.14192 0.19271 0.00000 0.06233 -0.02322 36 36 12 H 1S 0.59058 Gross orbital populations: 1 1 1 C 1S 1.99297 2 2S 1.17032 3 2PX 0.96016 4 2PY 1.04671 5 2PZ 0.92621 6 2 H 1S 0.94195 7 3 C 1S 1.99292 8 2S 1.15273 9 2PX 0.96630 10 2PY 0.99509 11 2PZ 0.95249 12 4 H 1S 0.93658 13 5 C 1S 1.99297 14 2S 1.17032 15 2PX 0.96016 16 2PY 1.04671 17 2PZ 0.92621 18 6 H 1S 0.94195 19 7 C 1S 1.99292 20 2S 1.15273 21 2PX 0.96630 22 2PY 0.99509 23 2PZ 0.95249 24 8 H 1S 0.93658 25 9 C 1S 1.99277 26 2S 1.14275 27 2PX 0.95765 28 2PY 0.94799 29 2PZ 0.92678 30 10 C 1S 1.99315 31 2S 1.21550 32 2PX 0.98401 33 2PY 0.96841 34 2PZ 0.92738 35 11 H 1S 0.93740 36 12 H 1S 0.93740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955687 0.389996 0.464468 -0.018772 -0.067081 0.001799 2 H 0.389996 0.591899 -0.018953 -0.000898 0.001799 -0.000038 3 C 0.464468 -0.018953 4.858907 0.392061 -0.051428 0.001318 4 H -0.018772 -0.000898 0.392061 0.585281 0.001683 -0.000028 5 C -0.067081 0.001799 -0.051428 0.001683 4.955686 0.389996 6 H 0.001799 -0.000038 0.001318 -0.000028 0.389996 0.591899 7 C -0.051428 0.001318 0.474474 -0.021894 0.464468 -0.018953 8 H 0.001683 -0.000028 -0.021894 -0.001924 -0.018772 -0.000898 9 C 0.439776 -0.022065 -0.040025 0.001079 0.439775 -0.022065 10 C -0.019111 -0.001391 0.000605 -0.000007 -0.019111 -0.001391 11 H -0.001419 0.000308 -0.000002 0.000000 0.000772 0.000007 12 H 0.000772 0.000007 -0.000015 0.000000 -0.001419 0.000308 7 8 9 10 11 12 1 C -0.051428 0.001683 0.439776 -0.019111 -0.001419 0.000772 2 H 0.001318 -0.000028 -0.022065 -0.001391 0.000308 0.000007 3 C 0.474474 -0.021894 -0.040025 0.000605 -0.000002 -0.000015 4 H -0.021894 -0.001924 0.001079 -0.000007 0.000000 0.000000 5 C 0.464468 -0.018772 0.439775 -0.019111 0.000772 -0.001419 6 H -0.018953 -0.000898 -0.022065 -0.001391 0.000007 0.000308 7 C 4.858907 0.392061 -0.040025 0.000605 -0.000015 -0.000002 8 H 0.392061 0.585281 0.001079 -0.000007 0.000000 0.000000 9 C -0.040025 0.001079 4.802068 0.446901 -0.019285 -0.019285 10 C 0.000605 -0.000007 0.446901 4.902015 0.389665 0.389665 11 H -0.000015 0.000000 -0.019285 0.389665 0.590583 -0.023217 12 H -0.000002 0.000000 -0.019285 0.389665 -0.023217 0.590583 Mulliken atomic charges: 1 1 C -0.096369 2 H 0.058046 3 C -0.059517 4 H 0.063419 5 C -0.096369 6 H 0.058046 7 C -0.059517 8 H 0.063419 9 C 0.032072 10 C -0.088440 11 H 0.062604 12 H 0.062604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038323 2 H 0.000000 3 C 0.003902 4 H 0.000000 5 C -0.038322 6 H 0.000000 7 C 0.003902 8 H 0.000000 9 C 0.032072 10 C 0.036768 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 521.1189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4822 Tot= 0.4822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2132 YY= -34.9402 ZZ= -29.6486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0541 YY= -2.6729 ZZ= 2.6187 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5117 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8678 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6104 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.5128 YYYY= -28.1318 ZZZZ= -421.6821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.9409 XXZZ= -97.8517 YYZZ= -84.1903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.960905183033D+02 E-N=-9.234849007022D+02 KE= 2.262019679792D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.649248 2 O 0.000000 15.638619 3 O 0.000000 15.629642 4 O 0.000000 15.649185 5 O 0.000000 15.640343 6 O 0.000000 15.644553 7 O 0.000000 1.372153 8 O 0.000000 1.478864 9 O 0.000000 1.427913 10 O 0.000000 1.376221 11 O 0.000000 1.229951 12 O 0.000000 1.129152 13 O 0.000000 1.085100 14 O 0.000000 0.980446 15 O 0.000000 1.277487 16 O 0.000000 1.250465 17 O 0.000000 1.348883 18 O 0.000000 1.288314 19 O 0.000000 1.095091 20 O 0.000000 1.314563 21 O 0.000000 1.454480 22 V 0.000000 1.553510 23 V 0.000000 1.974095 24 V 0.000000 2.045767 25 V 0.000000 2.840410 26 V 0.000000 2.304151 27 V 0.000000 2.740805 28 V 0.000000 2.460545 29 V 0.000000 2.614833 30 V 0.000000 2.368768 31 V 0.000000 2.738749 32 V 0.000000 2.914801 33 V 0.000000 2.610773 34 V 0.000000 3.036993 35 V 0.000000 3.459072 36 V 0.000000 3.471284 Total kinetic energy from orbitals= 2.259213472031D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 19 17:52:32 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-12-6-10\FOpt\CASSCF\STO-3G\C6H6\VS13\19-Apr-2013\0\\#P CA S(6,6,nroot=2)/STO-3G opt=(conical,tight) nosymm guess=read pop=full g eom=check\\optimisation of the conical intersection, planar.\\0,1\C,1. 1255357065,-0.000001434,-0.1035373632\H,2.1603753006,-0.0000022009,0.2 137841354\C,0.6680894915,0.0000008036,-1.5502661508\H,1.3383440999,0.0 000013051,-2.3967820305\C,-1.1255357065,-0.0000014456,-0.1035373632\H, -2.1603753006,-0.0000022081,0.2137841354\C,-0.6680894915,0.0000008156, -1.5502661508\H,-1.3383440999,0.0000013344,-2.3967820305\C,0.,-0.00000 06718,0.7140411915\C,0.,0.0000008702,2.2761022855\H,0.9330774116,0.000 0014259,2.8165871705\H,-0.9330774116,0.0000014056,2.8165871705\\Versio n=EM64L-GDVRevH.01\HF=-227.8404725\RMSD=0.000e+00\RMSF=2.563e-06\Dipol e=-0.0000003,0.0000006,0.1897202\Quadrupole=0.040243,-1.9872123,1.9469 694,0.,-0.0000011,-0.0000004\PG=C01 [X(C6H6)]\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 19.3 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Apr 19 17:52:32 2013.