Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200501/Gau-14607.inp" -scrdir="/scratch/webmo-13362/200501/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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 09, Revision D.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, T. Keith, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39679 B2 1.39679 B3 1.39679 B4 1.39679 B5 1.39679 B6 1.08743 B7 1.08743 B8 1.08743 B9 1.08743 B10 1.08743 B11 1.08743 A1 119.99998 A2 119.99998 A3 120.00005 A4 120.00005 A5 120.00004 A6 119.99998 A7 119.99998 A8 120.00004 A9 120.00004 A10 119.99998 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 estimate D2E/DX2 ! ! R2 R(1,6) 1.3968 estimate D2E/DX2 ! ! R3 R(1,12) 1.0874 estimate D2E/DX2 ! ! R4 R(2,3) 1.3968 estimate D2E/DX2 ! ! R5 R(2,11) 1.0874 estimate D2E/DX2 ! ! R6 R(3,4) 1.3968 estimate D2E/DX2 ! ! R7 R(3,10) 1.0874 estimate D2E/DX2 ! ! R8 R(4,5) 1.3968 estimate D2E/DX2 ! ! R9 R(4,9) 1.0874 estimate D2E/DX2 ! ! R10 R(5,6) 1.3968 estimate D2E/DX2 ! ! R11 R(5,8) 1.0874 estimate D2E/DX2 ! ! R12 R(6,7) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396789 3 6 0 1.209656 0.000000 2.095183 4 6 0 2.419310 0.000000 1.396788 5 6 0 2.419310 0.000000 -0.000001 6 6 0 1.209654 0.000000 -0.698395 7 1 0 1.209654 0.000000 -1.785824 8 1 0 3.361050 0.000000 -0.543716 9 1 0 3.361051 0.000000 1.940502 10 1 0 1.209656 0.000000 3.182612 11 1 0 -0.941740 0.000000 1.940504 12 1 0 -0.941741 0.000000 -0.543714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396789 0.000000 3 C 2.419310 1.396790 0.000000 4 C 2.793578 2.419310 1.396789 0.000000 5 C 2.419310 2.793579 2.419310 1.396789 0.000000 6 C 1.396789 2.419310 2.793579 2.419310 1.396790 7 H 2.156949 3.404745 3.881008 3.404745 2.156950 8 H 3.404745 3.881008 3.404745 2.156949 1.087429 9 H 3.881007 3.404745 2.156949 1.087429 2.156949 10 H 3.404745 2.156950 1.087429 2.156949 3.404745 11 H 2.156949 1.087429 2.156950 3.404745 3.881008 12 H 1.087429 2.156949 3.404745 3.881007 3.404745 6 7 8 9 10 6 C 0.000000 7 H 1.087429 0.000000 8 H 2.156950 2.484218 0.000000 9 H 3.404745 4.302792 2.484218 0.000000 10 H 3.881008 4.968436 4.302792 2.484218 0.000000 11 H 3.404745 4.302792 4.968436 4.302792 2.484218 12 H 2.156949 2.484218 4.302792 4.968436 4.302792 11 12 11 H 0.000000 12 H 2.484218 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396789 0.000000 2 6 0 -1.209655 0.698395 0.000000 3 6 0 -1.209655 -0.698395 0.000000 4 6 0 0.000000 -1.396789 0.000000 5 6 0 1.209655 -0.698395 0.000000 6 6 0 1.209655 0.698395 0.000000 7 1 0 2.151396 1.242109 0.000000 8 1 0 2.151396 -1.242109 0.000000 9 1 0 0.000000 -2.484218 0.000000 10 1 0 -2.151396 -1.242109 0.000000 11 1 0 -2.151396 1.242109 0.000000 12 1 0 0.000000 2.484218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6850850 5.6850850 2.8425425 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1535922721 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.42D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A1G) (A2U) (A2G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1G) (B1U) (A2U) (E2U) (E2U) (E2G) (E2G) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -232.136350684 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (A1G) (B1U) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.54919 -10.54883 -10.54883 -10.54807 -10.54807 Alpha occ. eigenvalues -- -10.54771 -0.94984 -0.83475 -0.83475 -0.67872 Alpha occ. eigenvalues -- -0.67872 -0.59312 -0.52955 -0.50286 -0.48187 Alpha occ. eigenvalues -- -0.48187 -0.42908 -0.39666 -0.39666 -0.29861 Alpha occ. eigenvalues -- -0.29861 Alpha virt. eigenvalues -- 0.03915 0.03915 0.13565 0.19332 0.19332 Alpha virt. eigenvalues -- 0.21640 0.22928 0.22928 0.23982 0.34564 Alpha virt. eigenvalues -- 0.34564 0.36108 0.36108 0.51804 0.57962 Alpha virt. eigenvalues -- 0.59292 0.60464 0.61578 0.63558 0.65623 Alpha virt. eigenvalues -- 0.65623 0.65762 0.65762 0.67684 0.67684 Alpha virt. eigenvalues -- 0.72412 0.72412 0.80143 0.90981 0.90981 Alpha virt. eigenvalues -- 0.91310 0.92658 0.92658 0.98915 0.98915 Alpha virt. eigenvalues -- 1.00267 1.01737 1.11991 1.11991 1.18362 Alpha virt. eigenvalues -- 1.18362 1.24244 1.31611 1.44611 1.47551 Alpha virt. eigenvalues -- 1.47551 1.54073 1.54073 1.56733 1.56733 Alpha virt. eigenvalues -- 1.79359 1.83471 1.91178 1.92550 2.03381 Alpha virt. eigenvalues -- 2.03381 2.10818 2.10818 2.18704 2.18704 Alpha virt. eigenvalues -- 2.18923 2.18923 2.33818 2.33818 2.36061 Alpha virt. eigenvalues -- 2.57322 2.57322 2.67632 2.73574 2.73574 Alpha virt. eigenvalues -- 2.74505 2.74505 2.78535 3.03641 3.41771 Alpha virt. eigenvalues -- 4.11148 4.14885 4.14885 4.36064 4.36064 Alpha virt. eigenvalues -- 4.69345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860768 0.559537 -0.038209 -0.039659 -0.038209 0.559537 2 C 0.559537 4.860768 0.559537 -0.038209 -0.039659 -0.038209 3 C -0.038209 0.559537 4.860768 0.559537 -0.038209 -0.039659 4 C -0.039659 -0.038209 0.559537 4.860768 0.559537 -0.038209 5 C -0.038209 -0.039659 -0.038209 0.559537 4.860768 0.559537 6 C 0.559537 -0.038209 -0.039659 -0.038209 0.559537 4.860768 7 H -0.039566 0.004149 0.000464 0.004149 -0.039566 0.369194 8 H 0.004149 0.000464 0.004149 -0.039566 0.369194 -0.039566 9 H 0.000464 0.004149 -0.039566 0.369194 -0.039566 0.004149 10 H 0.004149 -0.039566 0.369194 -0.039566 0.004149 0.000464 11 H -0.039566 0.369194 -0.039566 0.004149 0.000464 0.004149 12 H 0.369194 -0.039566 0.004149 0.000464 0.004149 -0.039566 7 8 9 10 11 12 1 C -0.039566 0.004149 0.000464 0.004149 -0.039566 0.369194 2 C 0.004149 0.000464 0.004149 -0.039566 0.369194 -0.039566 3 C 0.000464 0.004149 -0.039566 0.369194 -0.039566 0.004149 4 C 0.004149 -0.039566 0.369194 -0.039566 0.004149 0.000464 5 C -0.039566 0.369194 -0.039566 0.004149 0.000464 0.004149 6 C 0.369194 -0.039566 0.004149 0.000464 0.004149 -0.039566 7 H 0.548279 -0.004703 -0.000149 0.000014 -0.000149 -0.004703 8 H -0.004703 0.548279 -0.004703 -0.000149 0.000014 -0.000149 9 H -0.000149 -0.004703 0.548279 -0.004703 -0.000149 0.000014 10 H 0.000014 -0.000149 -0.004703 0.548279 -0.004703 -0.000149 11 H -0.000149 0.000014 -0.000149 -0.004703 0.548279 -0.004703 12 H -0.004703 -0.000149 0.000014 -0.000149 -0.004703 0.548279 Mulliken charges: 1 1 C -0.162587 2 C -0.162587 3 C -0.162587 4 C -0.162587 5 C -0.162587 6 C -0.162587 7 H 0.162587 8 H 0.162587 9 H 0.162587 10 H 0.162587 11 H 0.162587 12 H 0.162587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.4644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1702 YY= -31.1702 ZZ= -39.0956 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6418 YY= 2.6418 ZZ= -5.2836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.9570 YYYY= -266.9570 ZZZZ= -41.0153 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.9857 XXZZ= -61.0090 YYZZ= -61.0090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031535922721D+02 E-N=-9.434623995425D+02 KE= 2.300067097012D+02 Symmetry AG KE= 7.412410559385D+01 Symmetry B1G KE= 3.751818849290D+01 Symmetry B2G KE= 2.198284453673D+00 Symmetry B3G KE= 2.198284453673D+00 Symmetry AU KE=-3.626218323743D-16 Symmetry B1U KE= 1.841575679682D+00 Symmetry B2U KE= 7.185789629508D+01 Symmetry B3U KE= 4.026837473239D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505375 0.000000000 0.001446477 2 6 0.002505374 0.000000000 -0.001446480 3 6 -0.000000001 0.000000000 -0.002892957 4 6 -0.002505375 0.000000000 -0.001446477 5 6 -0.002505374 0.000000000 0.001446480 6 6 0.000000001 0.000000000 0.002892957 7 1 0.000000000 0.000000000 0.001121217 8 1 -0.000971002 0.000000000 0.000560609 9 1 -0.000971002 0.000000000 -0.000560608 10 1 0.000000000 0.000000000 -0.001121217 11 1 0.000971002 0.000000000 -0.000560609 12 1 0.000971002 0.000000000 0.000560608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892957 RMS 0.001266644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014174 RMS 0.001389273 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.02131 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35111 0.35111 Eigenvalues --- 0.35111 0.35111 0.35111 0.35111 0.41877 Eigenvalues --- 0.41877 0.46157 0.46157 0.46157 0.46157 RFO step: Lambda=-2.30826525D-04 EMin= 2.13123110D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00490782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.48D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R2 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R3 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 R4 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R5 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 R6 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R7 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 R8 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R9 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 R10 2.63955 -0.00401 0.00000 -0.00869 -0.00869 2.63086 R11 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 R12 2.05494 -0.00112 0.00000 -0.00319 -0.00319 2.05175 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.004014 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.011884 0.001800 NO RMS Displacement 0.004908 0.001200 NO Predicted change in Energy=-1.154727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003984 0.000000 0.002300 2 6 0 0.003984 0.000000 1.394489 3 6 0 1.209656 0.000000 2.090583 4 6 0 2.415326 0.000000 1.394488 5 6 0 2.415326 0.000000 0.002299 6 6 0 1.209654 0.000000 -0.693795 7 1 0 1.209654 0.000000 -1.779536 8 1 0 3.355604 0.000000 -0.540572 9 1 0 3.355605 0.000000 1.937358 10 1 0 1.209656 0.000000 3.176324 11 1 0 -0.936294 0.000000 1.937360 12 1 0 -0.936295 0.000000 -0.540570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392189 0.000000 3 C 2.411342 1.392189 0.000000 4 C 2.784378 2.411342 1.392189 0.000000 5 C 2.411342 2.784378 2.411342 1.392189 0.000000 6 C 1.392189 2.411342 2.784378 2.411342 1.392189 7 H 2.151413 3.395301 3.870119 3.395301 2.151413 8 H 3.395301 3.870119 3.395301 2.151413 1.085740 9 H 3.870119 3.395301 2.151413 1.085740 2.151413 10 H 3.395301 2.151413 1.085740 2.151413 3.395301 11 H 2.151413 1.085740 2.151413 3.395301 3.870119 12 H 1.085740 2.151413 3.395301 3.870119 3.395301 6 7 8 9 10 6 C 0.000000 7 H 1.085740 0.000000 8 H 2.151413 2.477930 0.000000 9 H 3.395301 4.291900 2.477930 0.000000 10 H 3.870119 4.955859 4.291900 2.477930 0.000000 11 H 3.395301 4.291900 4.955859 4.291900 2.477930 12 H 2.151413 2.477930 4.291900 4.955859 4.291900 11 12 11 H 0.000000 12 H 2.477930 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392189 0.000000 2 6 0 -1.205671 0.696095 0.000000 3 6 0 -1.205671 -0.696095 0.000000 4 6 0 0.000000 -1.392189 0.000000 5 6 0 1.205671 -0.696095 0.000000 6 6 0 1.205671 0.696095 0.000000 7 1 0 2.145950 1.238965 0.000000 8 1 0 2.145950 -1.238965 0.000000 9 1 0 0.000000 -2.477930 0.000000 10 1 0 -2.145950 -1.238965 0.000000 11 1 0 -2.145950 1.238965 0.000000 12 1 0 0.000000 2.477930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7208784 5.7208784 2.8604392 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7712301388 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.28D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200501/Gau-14608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (B2G) (B2G) (?A) (?A) (B2G) (?A) (B2G) (B2G) (?A) (?A) (?A) (B2G) (B2G) (B2G) (B2G) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -232.136447862 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473750 0.000000000 -0.000273520 2 6 -0.000473750 0.000000000 0.000273520 3 6 0.000000000 0.000000000 0.000547039 4 6 0.000473750 0.000000000 0.000273520 5 6 0.000473750 0.000000000 -0.000273520 6 6 0.000000000 0.000000000 -0.000547039 7 1 0.000000000 0.000000000 -0.000126795 8 1 0.000109807 0.000000000 -0.000063397 9 1 0.000109807 0.000000000 0.000063397 10 1 0.000000000 0.000000000 0.000126795 11 1 -0.000109807 0.000000000 0.000063397 12 1 -0.000109807 0.000000000 -0.000063397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547039 RMS 0.000229248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673834 RMS 0.000228553 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.72D-05 DEPred=-1.15D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8045D-02 Trust test= 8.42D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.02131 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35111 0.35111 Eigenvalues --- 0.35111 0.35111 0.35111 0.35222 0.41854 Eigenvalues --- 0.41854 0.46157 0.46157 0.46157 0.53528 RFO step: Lambda=-4.43530251D-08 EMin= 2.13123110D-02 Quartic linear search produced a step of -0.13851. Iteration 1 RMS(Cart)= 0.00066036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.32D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R2 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R3 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 R4 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R5 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 R6 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R7 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 R8 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R9 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 R10 2.63086 0.00067 0.00120 0.00004 0.00124 2.63210 R11 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 R12 2.05175 0.00013 0.00044 -0.00014 0.00030 2.05206 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000674 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-2.651029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003415 0.000000 0.001972 2 6 0 0.003415 0.000000 1.394817 3 6 0 1.209656 0.000000 2.091240 4 6 0 2.415895 0.000000 1.394816 5 6 0 2.415895 0.000000 0.001971 6 6 0 1.209654 0.000000 -0.694452 7 1 0 1.209654 0.000000 -1.780353 8 1 0 3.356312 0.000000 -0.540980 9 1 0 3.356313 0.000000 1.937766 10 1 0 1.209656 0.000000 3.177141 11 1 0 -0.937002 0.000000 1.937768 12 1 0 -0.937003 0.000000 -0.540978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392846 0.000000 3 C 2.412480 1.392846 0.000000 4 C 2.785692 2.412480 1.392846 0.000000 5 C 2.412480 2.785692 2.412480 1.392846 0.000000 6 C 1.392846 2.412480 2.785692 2.412480 1.392846 7 H 2.152137 3.396574 3.871593 3.396574 2.152137 8 H 3.396574 3.871593 3.396574 2.152137 1.085901 9 H 3.871593 3.396574 2.152137 1.085901 2.152137 10 H 3.396574 2.152137 1.085901 2.152137 3.396574 11 H 2.152137 1.085901 2.152137 3.396574 3.871593 12 H 1.085901 2.152137 3.396574 3.871593 3.396574 6 7 8 9 10 6 C 0.000000 7 H 1.085901 0.000000 8 H 2.152137 2.478747 0.000000 9 H 3.396574 4.293315 2.478747 0.000000 10 H 3.871593 4.957493 4.293315 2.478747 0.000000 11 H 3.396574 4.293315 4.957493 4.293315 2.478747 12 H 2.152137 2.478747 4.293315 4.957493 4.293315 11 12 11 H 0.000000 12 H 2.478747 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392846 0.000000 2 6 0 -1.206240 0.696423 0.000000 3 6 0 -1.206240 -0.696423 0.000000 4 6 0 0.000000 -1.392846 0.000000 5 6 0 1.206240 -0.696423 0.000000 6 6 0 1.206240 0.696423 0.000000 7 1 0 2.146658 1.239373 0.000000 8 1 0 2.146658 -1.239373 0.000000 9 1 0 0.000000 -2.478747 0.000000 10 1 0 -2.146658 -1.239373 0.000000 11 1 0 -2.146658 1.239373 0.000000 12 1 0 0.000000 2.478747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158259 5.7158259 2.8579129 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6850958157 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.30D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200501/Gau-14608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (B2G) (B2G) (?A) (?A) (B2G) (?A) (B2G) (B2G) (?A) (?A) (?A) (B2G) (B2G) (B2G) (B2G) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -232.136450482 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004348 0.000000000 0.000002510 2 6 0.000004348 0.000000000 -0.000002510 3 6 0.000000000 0.000000000 -0.000005021 4 6 -0.000004348 0.000000000 -0.000002510 5 6 -0.000004348 0.000000000 0.000002510 6 6 0.000000000 0.000000000 0.000005021 7 1 0.000000000 0.000000000 -0.000003588 8 1 0.000003107 0.000000000 -0.000001794 9 1 0.000003107 0.000000000 0.000001794 10 1 0.000000000 0.000000000 0.000003588 11 1 -0.000003107 0.000000000 0.000001794 12 1 -0.000003107 0.000000000 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000002519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003588 RMS 0.000001288 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-06 DEPred=-2.65D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-03 DXNew= 5.0454D-01 9.3876D-03 Trust test= 9.88D-01 RLast= 3.13D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.02131 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35111 0.35111 Eigenvalues --- 0.35111 0.35111 0.35111 0.35192 0.41857 Eigenvalues --- 0.41857 0.46157 0.46157 0.46157 0.54185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99921 0.00079 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.99D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R2 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R3 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R4 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R5 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R6 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R7 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R8 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R9 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R10 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R11 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R12 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.230774D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3928 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0859 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003415 0.000000 0.001972 2 6 0 0.003415 0.000000 1.394817 3 6 0 1.209656 0.000000 2.091240 4 6 0 2.415895 0.000000 1.394816 5 6 0 2.415895 0.000000 0.001971 6 6 0 1.209654 0.000000 -0.694452 7 1 0 1.209654 0.000000 -1.780353 8 1 0 3.356312 0.000000 -0.540980 9 1 0 3.356313 0.000000 1.937766 10 1 0 1.209656 0.000000 3.177141 11 1 0 -0.937002 0.000000 1.937768 12 1 0 -0.937003 0.000000 -0.540978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392846 0.000000 3 C 2.412480 1.392846 0.000000 4 C 2.785692 2.412480 1.392846 0.000000 5 C 2.412480 2.785692 2.412480 1.392846 0.000000 6 C 1.392846 2.412480 2.785692 2.412480 1.392846 7 H 2.152137 3.396574 3.871593 3.396574 2.152137 8 H 3.396574 3.871593 3.396574 2.152137 1.085901 9 H 3.871593 3.396574 2.152137 1.085901 2.152137 10 H 3.396574 2.152137 1.085901 2.152137 3.396574 11 H 2.152137 1.085901 2.152137 3.396574 3.871593 12 H 1.085901 2.152137 3.396574 3.871593 3.396574 6 7 8 9 10 6 C 0.000000 7 H 1.085901 0.000000 8 H 2.152137 2.478747 0.000000 9 H 3.396574 4.293315 2.478747 0.000000 10 H 3.871593 4.957493 4.293315 2.478747 0.000000 11 H 3.396574 4.293315 4.957493 4.293315 2.478747 12 H 2.152137 2.478747 4.293315 4.957493 4.293315 11 12 11 H 0.000000 12 H 2.478747 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392846 0.000000 2 6 0 -1.206240 0.696423 0.000000 3 6 0 -1.206240 -0.696423 0.000000 4 6 0 0.000000 -1.392846 0.000000 5 6 0 1.206240 -0.696423 0.000000 6 6 0 1.206240 0.696423 0.000000 7 1 0 2.146658 1.239373 0.000000 8 1 0 2.146658 -1.239373 0.000000 9 1 0 0.000000 -2.478747 0.000000 10 1 0 -2.146658 -1.239373 0.000000 11 1 0 -2.146658 1.239373 0.000000 12 1 0 0.000000 2.478747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158259 5.7158259 2.8579129 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?D) (?D) (?A) (B2G) (B2G) (?D) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?C) (?D) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?B) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?C) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) (?D) (?D) (?B) (?B) (?D) (?D) (?D) (?D) (?A) (?C) (?A) (?C) (B2G) (B2G) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?D) (?B) (?B) (B2G) (B2G) (?C) (?A) (?C) (?A) (B2G) (B2G) (?B) (?B) (?C) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.54793 -10.54757 -10.54757 -10.54679 -10.54679 Alpha occ. eigenvalues -- -10.54642 -0.95191 -0.83587 -0.83587 -0.67934 Alpha occ. eigenvalues -- -0.67934 -0.59441 -0.52906 -0.50401 -0.48236 Alpha occ. eigenvalues -- -0.48236 -0.43048 -0.39663 -0.39663 -0.29919 Alpha occ. eigenvalues -- -0.29919 Alpha virt. eigenvalues -- 0.04005 0.04005 0.13594 0.19367 0.19367 Alpha virt. eigenvalues -- 0.21842 0.23037 0.23037 0.24105 0.34716 Alpha virt. eigenvalues -- 0.34716 0.36320 0.36320 0.51702 0.57928 Alpha virt. eigenvalues -- 0.59403 0.60914 0.61935 0.63575 0.65584 Alpha virt. eigenvalues -- 0.65584 0.65976 0.65976 0.67749 0.67749 Alpha virt. eigenvalues -- 0.72457 0.72457 0.80234 0.91062 0.91062 Alpha virt. eigenvalues -- 0.91531 0.92623 0.92623 0.99121 0.99121 Alpha virt. eigenvalues -- 1.00356 1.02090 1.12122 1.12122 1.18621 Alpha virt. eigenvalues -- 1.18621 1.24599 1.31636 1.44452 1.47816 Alpha virt. eigenvalues -- 1.47816 1.54230 1.54230 1.56783 1.56783 Alpha virt. eigenvalues -- 1.79458 1.83824 1.91419 1.93050 2.03735 Alpha virt. eigenvalues -- 2.03735 2.11465 2.11465 2.19224 2.19224 Alpha virt. eigenvalues -- 2.19280 2.19280 2.34229 2.34229 2.36593 Alpha virt. eigenvalues -- 2.57603 2.57603 2.68418 2.74466 2.74466 Alpha virt. eigenvalues -- 2.74989 2.74989 2.78804 3.04163 3.43053 Alpha virt. eigenvalues -- 4.11644 4.15045 4.15045 4.36213 4.36213 Alpha virt. eigenvalues -- 4.69753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858113 0.561221 -0.038242 -0.040472 -0.038242 0.561221 2 C 0.561221 4.858113 0.561221 -0.038242 -0.040472 -0.038242 3 C -0.038242 0.561221 4.858113 0.561221 -0.038242 -0.040472 4 C -0.040472 -0.038242 0.561221 4.858113 0.561221 -0.038242 5 C -0.038242 -0.040472 -0.038242 0.561221 4.858113 0.561221 6 C 0.561221 -0.038242 -0.040472 -0.038242 0.561221 4.858113 7 H -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 8 H 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 9 H 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 10 H 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 11 H -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 12 H 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 8 9 10 11 12 1 C -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 2 C 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 3 C 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 4 C 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 5 C -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 6 C 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 H 0.549163 -0.004839 -0.000153 0.000014 -0.000153 -0.004839 8 H -0.004839 0.549163 -0.004839 -0.000153 0.000014 -0.000153 9 H -0.000153 -0.004839 0.549163 -0.004839 -0.000153 0.000014 10 H 0.000014 -0.000153 -0.004839 0.549163 -0.004839 -0.000153 11 H -0.000153 0.000014 -0.000153 -0.004839 0.549163 -0.004839 12 H -0.004839 -0.000153 0.000014 -0.000153 -0.004839 0.549163 Mulliken charges: 1 1 C -0.162202 2 C -0.162202 3 C -0.162202 4 C -0.162202 5 C -0.162202 6 C -0.162202 7 H 0.162202 8 H 0.162202 9 H 0.162202 10 H 0.162202 11 H 0.162202 12 H 0.162202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 456.4526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1912 YY= -31.1912 ZZ= -39.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6136 YY= 2.6136 ZZ= -5.2273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -265.8538 YYYY= -265.8538 ZZZZ= -40.8969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6179 XXZZ= -60.6723 YYZZ= -60.6723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.036850958157D+02 E-N=-9.445865573481D+02 KE= 2.300810865061D+02 Symmetry AG KE= 7.414388340784D+01 Symmetry B1G KE= 3.752933922975D+01 Symmetry B2G KE= 2.201019540648D+00 Symmetry B3G KE= 2.201019540648D+00 Symmetry AU KE=-3.447656508983D-16 Symmetry B1U KE= 1.843011247111D+00 Symmetry B2U KE= 7.187291829321D+01 Symmetry B3U KE= 4.028989524686D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39284585 B2=1.39284585 B3=1.39284585 B4=1.39284585 B5=1.39284585 B6=1.08590084 B7=1.08590084 B8=1.08590084 B9=1.08590084 B10=1.08590084 B11=1.08590084 A1=120. A2=120. A3=120. A4=120. A5=120. A6=120. A7=120. A8=120. A9=120. A10=120. D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C6H6\ZDANOVSKAIA\15-Jan-2018 \0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Benzene\\0,1\C,0.003 4148481,0.,0.0019716163\C,0.0034154237,0.,1.3948174636\C,1.2096555989, 0.,2.0912398888\C,2.4158951985,0.,1.3948164667\C,2.4158946229,0.,0.001 9706193\C,1.2096544477,0.,-0.6944518059\H,1.2096539989,0.,-1.780352648 3\H,3.356312114,0.,-0.5409801906\H,3.3563131384,0.,1.9377664992\H,1.20 96560476,0.,3.1771407312\H,-0.9370020674,0.,1.9377682735\H,-0.93700309 18,0.,-0.5409784163\\Version=EM64L-G09RevD.01\HF=-232.1364505\RMSD=2.0 19e-09\RMSF=2.519e-06\Dipole=0.,0.,0.\Quadrupole=1.9431797,-3.8863595, 1.9431797,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:55:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200501/Gau-14608.chk" ------- Benzene ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.00341486,0.,0.0019715956 C,0,0.0034154356,0.,1.394817443 C,0,1.2096556108,0.,2.0912398682 C,0,2.4158952104,0.,1.394816446 C,0,2.4158946348,0.,0.0019705986 C,0,1.2096544596,0.,-0.6944518266 H,0,1.2096540108,0.,-1.780352669 H,0,3.3563121259,0.,-0.5409802112 H,0,3.3563131503,0.,1.9377664786 H,0,1.2096560596,0.,3.1771407106 H,0,-0.9370020555,0.,1.9377682528 H,0,-0.9370030799,0.,-0.540978437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3928 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0859 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003415 0.000000 0.001972 2 6 0 0.003415 0.000000 1.394817 3 6 0 1.209656 0.000000 2.091240 4 6 0 2.415895 0.000000 1.394816 5 6 0 2.415895 0.000000 0.001971 6 6 0 1.209654 0.000000 -0.694452 7 1 0 1.209654 0.000000 -1.780353 8 1 0 3.356312 0.000000 -0.540980 9 1 0 3.356313 0.000000 1.937766 10 1 0 1.209656 0.000000 3.177141 11 1 0 -0.937002 0.000000 1.937768 12 1 0 -0.937003 0.000000 -0.540978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392846 0.000000 3 C 2.412480 1.392846 0.000000 4 C 2.785692 2.412480 1.392846 0.000000 5 C 2.412480 2.785692 2.412480 1.392846 0.000000 6 C 1.392846 2.412480 2.785692 2.412480 1.392846 7 H 2.152137 3.396574 3.871593 3.396574 2.152137 8 H 3.396574 3.871593 3.396574 2.152137 1.085901 9 H 3.871593 3.396574 2.152137 1.085901 2.152137 10 H 3.396574 2.152137 1.085901 2.152137 3.396574 11 H 2.152137 1.085901 2.152137 3.396574 3.871593 12 H 1.085901 2.152137 3.396574 3.871593 3.396574 6 7 8 9 10 6 C 0.000000 7 H 1.085901 0.000000 8 H 2.152137 2.478747 0.000000 9 H 3.396574 4.293315 2.478747 0.000000 10 H 3.871593 4.957493 4.293315 2.478747 0.000000 11 H 3.396574 4.293315 4.957493 4.293315 2.478747 12 H 2.152137 2.478747 4.293315 4.957493 4.293315 11 12 11 H 0.000000 12 H 2.478747 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392846 0.000000 2 6 0 -1.206240 0.696423 0.000000 3 6 0 -1.206240 -0.696423 0.000000 4 6 0 0.000000 -1.392846 0.000000 5 6 0 1.206240 -0.696423 0.000000 6 6 0 1.206240 0.696423 0.000000 7 1 0 2.146658 1.239373 0.000000 8 1 0 2.146658 -1.239373 0.000000 9 1 0 0.000000 -2.478747 0.000000 10 1 0 -2.146658 -1.239373 0.000000 11 1 0 -2.146658 1.239373 0.000000 12 1 0 0.000000 2.478747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158259 5.7158259 2.8579129 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6850958157 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.30D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200501/Gau-14608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?D) (?D) (?A) (B2G) (B2G) (?D) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?C) (?D) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?B) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?C) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) (?D) (?D) (?B) (?B) (?D) (?D) (?D) (?D) (?A) (?C) (?A) (?C) (B2G) (B2G) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?D) (?B) (?B) (B2G) (B2G) (?C) (?A) (?C) (?A) (B2G) (B2G) (?B) (?B) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -232.136450482 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.11069948D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15693476. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-14 1.11D-08 XBig12= 5.03D+01 4.19D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-14 1.11D-08 XBig12= 1.11D+01 1.08D+00. 9 vectors produced by pass 2 Test12= 1.89D-14 1.11D-08 XBig12= 7.23D-01 2.00D-01. 9 vectors produced by pass 3 Test12= 1.89D-14 1.11D-08 XBig12= 1.10D-02 2.36D-02. 9 vectors produced by pass 4 Test12= 1.89D-14 1.11D-08 XBig12= 2.40D-04 4.73D-03. 9 vectors produced by pass 5 Test12= 1.89D-14 1.11D-08 XBig12= 1.92D-06 2.63D-04. 9 vectors produced by pass 6 Test12= 1.89D-14 1.11D-08 XBig12= 1.58D-08 2.49D-05. 8 vectors produced by pass 7 Test12= 1.89D-14 1.11D-08 XBig12= 1.85D-10 3.16D-06. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-08 XBig12= 6.94D-13 1.67D-07. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-08 XBig12= 4.12D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 76 with 9 vectors. Isotropic polarizability for W= 0.000000 53.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?D) (?D) (?A) (B2G) (B2G) (?D) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?C) (?D) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?B) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?C) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) (?D) (?D) (?B) (?B) (?D) (?D) (?D) (?D) (?A) (?C) (?A) (?C) (B2G) (B2G) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?B) (?B) (?D) (?B) (?B) (B2G) (B2G) (?C) (?A) (?C) (?A) (B2G) (B2G) (?B) (?B) (?C) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.54793 -10.54757 -10.54757 -10.54679 -10.54679 Alpha occ. eigenvalues -- -10.54642 -0.95191 -0.83587 -0.83587 -0.67934 Alpha occ. eigenvalues -- -0.67934 -0.59441 -0.52906 -0.50401 -0.48236 Alpha occ. eigenvalues -- -0.48236 -0.43048 -0.39663 -0.39663 -0.29919 Alpha occ. eigenvalues -- -0.29919 Alpha virt. eigenvalues -- 0.04005 0.04005 0.13594 0.19367 0.19367 Alpha virt. eigenvalues -- 0.21842 0.23037 0.23037 0.24105 0.34716 Alpha virt. eigenvalues -- 0.34716 0.36320 0.36320 0.51702 0.57928 Alpha virt. eigenvalues -- 0.59403 0.60914 0.61935 0.63575 0.65584 Alpha virt. eigenvalues -- 0.65584 0.65976 0.65976 0.67749 0.67749 Alpha virt. eigenvalues -- 0.72457 0.72457 0.80234 0.91062 0.91062 Alpha virt. eigenvalues -- 0.91531 0.92623 0.92623 0.99121 0.99121 Alpha virt. eigenvalues -- 1.00356 1.02090 1.12122 1.12122 1.18621 Alpha virt. eigenvalues -- 1.18621 1.24599 1.31636 1.44452 1.47816 Alpha virt. eigenvalues -- 1.47816 1.54230 1.54230 1.56783 1.56783 Alpha virt. eigenvalues -- 1.79458 1.83824 1.91419 1.93050 2.03735 Alpha virt. eigenvalues -- 2.03735 2.11465 2.11465 2.19224 2.19224 Alpha virt. eigenvalues -- 2.19280 2.19280 2.34229 2.34229 2.36593 Alpha virt. eigenvalues -- 2.57603 2.57603 2.68418 2.74466 2.74466 Alpha virt. eigenvalues -- 2.74989 2.74989 2.78804 3.04163 3.43053 Alpha virt. eigenvalues -- 4.11644 4.15045 4.15045 4.36213 4.36213 Alpha virt. eigenvalues -- 4.69753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858113 0.561221 -0.038242 -0.040472 -0.038242 0.561221 2 C 0.561221 4.858113 0.561221 -0.038242 -0.040472 -0.038242 3 C -0.038242 0.561221 4.858113 0.561221 -0.038242 -0.040472 4 C -0.040472 -0.038242 0.561221 4.858113 0.561221 -0.038242 5 C -0.038242 -0.040472 -0.038242 0.561221 4.858113 0.561221 6 C 0.561221 -0.038242 -0.040472 -0.038242 0.561221 4.858113 7 H -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 8 H 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 9 H 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 10 H 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 11 H -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 12 H 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 8 9 10 11 12 1 C -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 2 C 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 3 C 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 4 C 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 5 C -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 6 C 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 H 0.549163 -0.004839 -0.000153 0.000014 -0.000153 -0.004839 8 H -0.004839 0.549163 -0.004839 -0.000153 0.000014 -0.000153 9 H -0.000153 -0.004839 0.549163 -0.004839 -0.000153 0.000014 10 H 0.000014 -0.000153 -0.004839 0.549163 -0.004839 -0.000153 11 H -0.000153 0.000014 -0.000153 -0.004839 0.549163 -0.004839 12 H -0.004839 -0.000153 0.000014 -0.000153 -0.004839 0.549163 Mulliken charges: 1 1 C -0.162202 2 C -0.162202 3 C -0.162202 4 C -0.162202 5 C -0.162202 6 C -0.162202 7 H 0.162202 8 H 0.162202 9 H 0.162202 10 H 0.162202 11 H 0.162202 12 H 0.162202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.027752 2 C -0.028156 3 C -0.028156 4 C -0.027752 5 C -0.028156 6 C -0.028156 7 H 0.028442 8 H 0.028442 9 H 0.028215 10 H 0.028442 11 H 0.028442 12 H 0.028215 Sum of APT charges = 0.00207 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000463 2 C 0.000286 3 C 0.000286 4 C 0.000463 5 C 0.000286 6 C 0.000286 Electronic spatial extent (au): = 456.4526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1912 YY= -31.1912 ZZ= -39.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6136 YY= 2.6136 ZZ= -5.2273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -265.8538 YYYY= -265.8538 ZZZZ= -40.8969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6179 XXZZ= -60.6723 YYZZ= -60.6723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.036850958157D+02 E-N=-9.445865573725D+02 KE= 2.300810865153D+02 Symmetry AG KE= 7.414388341234D+01 Symmetry B1G KE= 3.752933923617D+01 Symmetry B2G KE= 2.201019537700D+00 Symmetry B3G KE= 2.201019537700D+00 Symmetry AU KE= 1.441151540156D-16 Symmetry B1U KE= 1.843011243612D+00 Symmetry B2U KE= 7.187291829405D+01 Symmetry B3U KE= 4.028989525368D+01 Exact polarizability: 70.206 0.000 70.444 0.000 0.000 21.014 Approx polarizability: 93.020 0.000 93.020 0.000 0.000 27.859 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -44.6968 -0.4903 -0.4504 -0.1970 26.0560 27.4349 Low frequencies --- 414.8481 414.9038 617.8085 Diagonal vibrational polarizability: 0.2504362 0.2503353 4.9853381 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U ?A Frequencies -- 414.8481 414.9038 617.8085 Red. masses -- 2.9108 2.9114 6.0410 Frc consts -- 0.2952 0.2953 1.3585 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.23 -0.15 0.09 0.00 2 6 0.00 0.00 0.17 0.00 0.00 -0.17 -0.17 0.22 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.06 0.28 0.21 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.23 0.15 -0.09 0.00 5 6 0.00 0.00 0.17 0.00 0.00 -0.17 0.17 -0.22 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 -0.06 -0.28 -0.21 0.00 7 1 0.00 0.00 -0.51 0.00 0.00 -0.14 -0.33 -0.12 0.00 8 1 0.00 0.00 0.37 0.00 0.00 -0.37 0.30 0.01 0.00 9 1 0.00 0.00 0.14 0.00 0.00 0.51 -0.22 -0.09 0.00 10 1 0.00 0.00 -0.51 0.00 0.00 -0.14 0.33 0.12 0.00 11 1 0.00 0.00 0.37 0.00 0.00 -0.37 -0.30 -0.01 0.00 12 1 0.00 0.00 0.14 0.00 0.00 0.51 0.22 0.09 0.00 4 5 6 ?A A2U B2G Frequencies -- 618.0878 697.2910 724.4962 Red. masses -- 6.0450 1.0848 3.6403 Frc consts -- 1.3606 0.3108 1.1258 IR Inten -- 0.0000 90.0719 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.20 2 6 0.27 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 3 6 0.15 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.20 4 6 -0.04 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 5 6 -0.27 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.20 6 6 -0.15 0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 7 1 0.03 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 8 1 -0.14 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 9 1 0.06 -0.35 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 10 1 -0.03 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 11 1 0.14 -0.27 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 12 1 -0.06 0.35 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 7 8 9 E1G E1G E2U Frequencies -- 879.9992 880.0181 996.2019 Red. masses -- 1.2480 1.2480 1.3661 Frc consts -- 0.5694 0.5694 0.7988 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.03 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 3 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.10 4 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 6 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.10 7 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 0.55 8 1 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 -0.40 9 1 0.00 0.00 -0.55 0.00 0.00 0.15 0.00 0.00 -0.15 10 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 0.55 11 1 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.40 12 1 0.00 0.00 0.55 0.00 0.00 -0.15 0.00 0.00 -0.15 10 11 12 E2U ?B B2G Frequencies -- 996.2523 1013.6642 1033.5244 Red. masses -- 1.3659 6.5380 1.2487 Frc consts -- 0.7988 3.9581 0.7858 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.29 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.07 0.25 -0.14 0.00 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 -0.25 -0.14 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.10 0.00 0.29 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.07 0.25 -0.14 0.00 0.00 0.00 0.06 6 6 0.00 0.00 -0.03 -0.25 -0.14 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 0.15 -0.25 -0.14 0.00 0.00 0.00 0.40 8 1 0.00 0.00 0.40 0.25 -0.14 0.00 0.00 0.00 -0.40 9 1 0.00 0.00 -0.55 0.00 0.29 0.00 0.00 0.00 0.40 10 1 0.00 0.00 0.15 -0.25 -0.14 0.00 0.00 0.00 -0.40 11 1 0.00 0.00 0.40 0.25 -0.14 0.00 0.00 0.00 0.40 12 1 0.00 0.00 -0.55 0.00 0.29 0.00 0.00 0.00 -0.40 13 14 15 ?C ?D ?D Frequencies -- 1045.1202 1083.1228 1083.2543 Red. masses -- 5.9859 1.6136 1.6142 Frc consts -- 3.8522 1.1153 1.1160 IR Inten -- 0.0000 3.3986 3.4028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.00 -0.07 0.03 0.00 0.02 0.11 0.00 2 6 0.24 -0.14 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 3 6 0.24 0.14 0.00 0.08 0.07 0.00 0.06 -0.05 0.00 4 6 0.00 0.27 0.00 -0.07 0.03 0.00 0.02 0.11 0.00 5 6 -0.24 0.14 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 6 6 -0.24 -0.14 0.00 0.08 0.07 0.00 0.06 -0.05 0.00 7 1 -0.26 -0.15 0.00 0.03 0.18 0.00 0.29 -0.44 0.00 8 1 -0.26 0.15 0.00 -0.12 -0.38 0.00 -0.27 -0.29 0.00 9 1 0.00 0.30 0.00 -0.53 0.03 0.00 0.14 0.12 0.00 10 1 0.26 0.15 0.00 0.03 0.18 0.00 0.29 -0.44 0.00 11 1 0.26 -0.15 0.00 -0.12 -0.38 0.00 -0.27 -0.29 0.00 12 1 0.00 -0.30 0.00 -0.53 0.03 0.00 0.14 0.12 0.00 16 17 18 ?B ?A ?A Frequencies -- 1178.1094 1209.3498 1209.6257 Red. masses -- 1.0923 1.1159 1.1162 Frc consts -- 0.8932 0.9616 0.9623 IR Inten -- 0.0004 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.01 0.01 0.00 0.06 0.00 0.00 2 6 0.02 0.03 0.00 0.02 0.03 0.00 -0.02 -0.04 0.00 3 6 0.02 -0.03 0.00 0.03 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.00 0.00 5 6 0.02 0.03 0.00 -0.02 -0.03 0.00 0.02 0.04 0.00 6 6 0.02 -0.03 0.00 -0.03 0.05 0.00 0.00 0.02 0.00 7 1 0.20 -0.35 0.00 -0.28 0.48 0.00 -0.07 0.13 0.00 8 1 0.20 0.35 0.00 -0.21 -0.35 0.00 0.20 0.35 0.00 9 1 -0.41 0.00 0.00 -0.15 -0.01 0.00 -0.56 0.00 0.00 10 1 0.20 -0.35 0.00 0.28 -0.48 0.00 0.07 -0.13 0.00 11 1 0.20 0.35 0.00 0.21 0.35 0.00 -0.20 -0.35 0.00 12 1 -0.41 0.00 0.00 0.15 0.01 0.00 0.56 0.00 0.00 19 20 21 ?B ?C ?D Frequencies -- 1362.6650 1382.4056 1541.5355 Red. masses -- 6.2477 1.2480 2.1483 Frc consts -- 6.8352 1.4052 3.0078 IR Inten -- 0.0001 0.0000 8.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 -0.06 0.00 0.00 0.15 -0.03 0.00 2 6 -0.14 -0.24 0.00 -0.03 -0.05 0.00 -0.01 0.13 0.00 3 6 -0.14 0.24 0.00 0.03 -0.05 0.00 -0.06 -0.08 0.00 4 6 0.28 0.00 0.00 0.06 0.00 0.00 0.15 -0.03 0.00 5 6 -0.14 -0.24 0.00 0.03 0.05 0.00 -0.01 0.13 0.00 6 6 -0.14 0.24 0.00 -0.03 0.05 0.00 -0.06 -0.08 0.00 7 1 0.15 -0.26 0.00 0.20 -0.35 0.00 -0.17 0.06 0.00 8 1 0.15 0.26 0.00 -0.20 -0.35 0.00 -0.26 -0.28 0.00 9 1 -0.30 0.00 0.00 -0.40 0.00 0.00 -0.51 -0.03 0.00 10 1 0.15 -0.26 0.00 -0.20 0.35 0.00 -0.17 0.06 0.00 11 1 0.15 0.26 0.00 0.20 0.35 0.00 -0.26 -0.28 0.00 12 1 -0.30 0.00 0.00 0.40 0.00 0.00 -0.51 -0.03 0.00 22 23 24 ?D ?A ?A Frequencies -- 1541.7053 1697.6874 1697.7392 Red. masses -- 2.1470 5.8495 5.8438 Frc consts -- 3.0067 9.9331 9.9240 IR Inten -- 8.2830 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 -0.09 0.15 0.00 0.34 0.04 0.00 2 6 0.12 0.06 0.00 -0.03 -0.27 0.00 -0.22 -0.16 0.00 3 6 -0.10 0.12 0.00 -0.13 0.31 0.00 0.17 0.00 0.00 4 6 -0.04 -0.10 0.00 0.09 -0.15 0.00 -0.34 -0.04 0.00 5 6 0.12 0.06 0.00 0.03 0.27 0.00 0.22 0.16 0.00 6 6 -0.10 0.12 0.00 0.13 -0.31 0.00 -0.17 0.00 0.00 7 1 0.23 -0.46 0.00 -0.23 0.31 0.00 -0.10 -0.17 0.00 8 1 -0.11 -0.37 0.00 -0.25 -0.18 0.00 -0.03 -0.30 0.00 9 1 0.14 -0.12 0.00 -0.10 -0.17 0.00 0.38 -0.05 0.00 10 1 0.23 -0.46 0.00 0.23 -0.31 0.00 0.10 0.17 0.00 11 1 -0.11 -0.37 0.00 0.25 0.18 0.00 0.03 0.30 0.00 12 1 0.14 -0.12 0.00 0.10 0.17 0.00 -0.38 0.05 0.00 25 26 27 ?B ?A ?A Frequencies -- 3197.4781 3206.9177 3206.9295 Red. masses -- 1.0839 1.0886 1.0886 Frc consts -- 6.5289 6.5962 6.5964 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 2 6 0.03 -0.02 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 3 6 -0.03 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 5 6 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 6 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 7 1 0.35 0.20 0.00 0.13 0.08 0.00 0.48 0.28 0.00 8 1 -0.35 0.20 0.00 0.35 -0.21 0.00 -0.35 0.20 0.00 9 1 0.00 -0.41 0.00 0.00 0.56 0.00 0.00 0.15 0.00 10 1 0.35 0.20 0.00 -0.13 -0.08 0.00 -0.48 -0.28 0.00 11 1 -0.35 0.20 0.00 -0.35 0.21 0.00 0.35 -0.20 0.00 12 1 0.00 -0.41 0.00 0.00 -0.56 0.00 0.00 -0.15 0.00 28 29 30 ?D ?D ?C Frequencies -- 3221.3260 3221.3325 3230.9077 Red. masses -- 1.0963 1.0963 1.1007 Frc consts -- 6.7028 6.7030 6.7697 IR Inten -- 29.9169 30.2899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 6 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 3 6 0.04 0.03 0.00 0.01 0.00 0.00 0.03 0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 6 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 6 6 0.04 0.03 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 7 1 -0.48 -0.28 0.00 -0.13 -0.07 0.00 0.35 0.20 0.00 8 1 -0.35 0.21 0.00 0.35 -0.20 0.00 0.35 -0.20 0.00 9 1 0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 10 1 -0.48 -0.28 0.00 -0.13 -0.07 0.00 -0.35 -0.20 0.00 11 1 -0.35 0.21 0.00 0.35 -0.20 0.00 -0.35 0.20 0.00 12 1 0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.744609 315.744609 631.489217 X 0.676371 0.736561 0.000000 Y 0.736561 -0.676371 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27432 0.27432 0.13716 Rotational constants (GHZ): 5.71583 5.71583 2.85791 Zero-point vibrational energy 266793.0 (Joules/Mol) 63.76506 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.87 596.95 888.89 889.29 1003.25 (Kelvin) 1042.39 1266.12 1266.15 1433.31 1433.38 1458.43 1487.01 1503.69 1558.37 1558.56 1695.03 1739.98 1740.38 1960.57 1988.97 2217.92 2218.17 2442.59 2442.66 4600.45 4614.03 4614.05 4634.76 4634.77 4648.55 Zero-point correction= 0.101616 (Hartree/Particle) Thermal correction to Energy= 0.105979 Thermal correction to Enthalpy= 0.106923 Thermal correction to Gibbs Free Energy= 0.076514 Sum of electronic and zero-point Energies= -232.034834 Sum of electronic and thermal Energies= -232.030471 Sum of electronic and thermal Enthalpies= -232.029527 Sum of electronic and thermal Free Energies= -232.059937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.503 16.939 64.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.708 Vibrational 64.725 10.977 4.315 Vibration 1 0.778 1.438 0.910 Vibration 2 0.778 1.438 0.909 Vibration 3 0.978 0.994 0.420 Vibration 4 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.640141D-35 -35.193724 -81.036545 Total V=0 0.351829D+12 11.546332 26.586412 Vib (Bot) 0.315575D-46 -46.500898 -107.072274 Vib (Bot) 1 0.424923D+00 -0.371690 -0.855848 Vib (Bot) 2 0.424848D+00 -0.371767 -0.856025 Vib (Bot) 3 0.237256D+00 -0.624783 -1.438615 Vib (Bot) 4 0.237079D+00 -0.625107 -1.439361 Vib (V=0) 0.173444D+01 0.239159 0.550683 Vib (V=0) 1 0.115617D+01 0.063022 0.145113 Vib (V=0) 2 0.115612D+01 0.063004 0.145071 Vib (V=0) 3 0.105344D+01 0.022608 0.052056 Vib (V=0) 4 0.105336D+01 0.022577 0.051984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.748487D+04 3.874184 8.920639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004347 0.000000000 0.000002510 2 6 0.000004347 0.000000000 -0.000002510 3 6 0.000000000 0.000000000 -0.000005020 4 6 -0.000004347 0.000000000 -0.000002510 5 6 -0.000004347 0.000000000 0.000002510 6 6 0.000000000 0.000000000 0.000005020 7 1 0.000000000 0.000000000 -0.000003587 8 1 0.000003107 0.000000000 -0.000001794 9 1 0.000003107 0.000000000 0.000001794 10 1 0.000000000 0.000000000 0.000003587 11 1 -0.000003107 0.000000000 0.000001794 12 1 -0.000003107 0.000000000 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005020 RMS 0.000002519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003587 RMS 0.000001288 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01759 0.01759 0.01886 0.02470 0.02470 Eigenvalues --- 0.02708 0.02875 0.02876 0.02934 0.10899 Eigenvalues --- 0.11341 0.11342 0.12069 0.12802 0.12802 Eigenvalues --- 0.19089 0.19442 0.19449 0.28745 0.36239 Eigenvalues --- 0.36239 0.36477 0.36497 0.36499 0.36686 Eigenvalues --- 0.43870 0.43877 0.50007 0.50011 0.54139 Angle between quadratic step and forces= 5.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R2 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R3 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R4 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R5 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R6 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R7 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R8 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R9 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R10 2.63210 0.00000 0.00000 0.00000 0.00000 2.63209 R11 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R12 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.186163D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3928 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0859 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! 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91,0.,-0.00067596,0.00034175,0.,0.00100022,0.13202926,0.,0.13498602\\- 0.00000435,0.,-0.00000251,-0.00000435,0.,0.00000251,0.,0.,0.00000502,0 .00000435,0.,0.00000251,0.00000435,0.,-0.00000251,0.,0.,-0.00000502,0. ,0.,0.00000359,-0.00000311,0.,0.00000179,-0.00000311,0.,-0.00000179,0. ,0.,-0.00000359,0.00000311,0.,-0.00000179,0.00000311,0.,0.00000179\\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 1 minutes 14.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:55:16 2018.