Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124985/Gau-15034.inp" -scrdir="/scratch/webmo-13362/124985/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15035. 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 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------- Chlorobenzene ------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Cl 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.34219 B2 1.34219 B3 1.34256 B4 1.34319 B5 1.34319 B6 1.10402 B7 1.727 B8 1.10402 B9 1.10395 B10 1.1039 B11 1.10395 A1 119.96937 A2 120.08756 A3 119.87218 A4 120.11116 A5 120.85041 A6 119.94442 A7 119.27741 A8 119.91985 A9 120.01531 A10 119.91985 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) 1.3422 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,12) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3422 estimate D2E/DX2 ! ! R5 R(2,11) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3426 estimate D2E/DX2 ! ! R7 R(3,10) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3432 estimate D2E/DX2 ! ! R9 R(4,9) 1.104 estimate D2E/DX2 ! ! R10 R(5,6) 1.3432 estimate D2E/DX2 ! ! R11 R(5,8) 1.727 estimate D2E/DX2 ! ! R12 R(6,7) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0876 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9199 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9694 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0153 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0153 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0876 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9199 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9926 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8722 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.2774 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.8504 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1112 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.9444 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.9444 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8722 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.2774 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.8504 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 1.342191 3 6 0 1.162730 0.000000 2.012665 4 6 0 2.326085 0.000000 1.342542 5 6 0 2.324423 0.000000 -0.000644 6 6 0 1.161662 0.000000 -0.673055 7 1 0 1.146052 0.000000 -1.776965 8 17 0 3.819819 0.000000 -0.864544 9 1 0 3.274597 0.000000 1.907508 10 1 0 1.161776 0.000000 3.116611 11 1 0 -0.955857 0.000000 1.894396 12 1 0 -0.956817 0.000000 -0.550636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342191 0.000000 3 C 2.324384 1.342191 0.000000 4 C 2.685720 2.326085 1.342557 0.000000 5 C 2.324423 2.684427 2.324423 1.343187 0.000000 6 C 1.342557 2.326085 2.685720 2.327769 1.343187 7 H 2.114483 3.323036 3.789667 3.335236 2.131637 8 Cl 3.916433 4.411427 3.916433 2.665045 1.727000 9 H 3.789667 3.323036 2.114483 1.104021 2.131637 10 H 3.326107 2.120918 1.103947 2.122013 3.327015 11 H 2.121885 1.103899 2.121885 3.328015 3.788326 12 H 1.103947 2.120918 3.326107 3.789666 3.327015 6 7 8 9 10 6 C 0.000000 7 H 1.104021 0.000000 8 Cl 2.665045 2.825162 0.000000 9 H 3.335236 4.255120 2.825162 0.000000 10 H 3.789666 4.893602 4.786940 2.434326 0.000000 11 H 3.328015 4.230474 5.515326 4.230474 2.445031 12 H 2.122013 2.434326 4.786940 4.893602 4.235226 11 12 11 H 0.000000 12 H 2.445031 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.162192 -1.527962 2 6 0 0.000000 0.000000 -2.199368 3 6 0 0.000000 -1.162192 -1.527962 4 6 0 0.000000 -1.163885 -0.185406 5 6 0 0.000000 0.000000 0.485059 6 6 0 0.000000 1.163885 -0.185406 7 1 0 0.000000 2.127560 0.353288 8 17 0 0.000000 0.000000 2.212059 9 1 0 0.000000 -2.127560 0.353288 10 1 0 0.000000 -2.117613 -2.081017 11 1 0 0.000000 0.000000 -3.303267 12 1 0 0.000000 2.117613 -2.081017 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0822911 1.6402266 1.2918502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 39 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 95 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 39 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 227 basis functions, 351 primitive gaussians, 241 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5400332715 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 227 RedAO= T EigKep= 2.70D-06 NBF= 95 24 39 69 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 95 24 39 69 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -691.795490999 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -102.67432 -10.59834 -10.54758 -10.54755 -10.54559 Alpha occ. eigenvalues -- -10.54545 -10.54150 -9.81738 -7.54242 -7.53587 Alpha occ. eigenvalues -- -7.53575 -1.02222 -0.95450 -0.87267 -0.84275 Alpha occ. eigenvalues -- -0.71225 -0.69337 -0.61425 -0.55935 -0.52777 Alpha occ. eigenvalues -- -0.50540 -0.50356 -0.49012 -0.42242 -0.42023 Alpha occ. eigenvalues -- -0.41012 -0.37931 -0.33114 -0.30938 Alpha virt. eigenvalues -- 0.00983 0.01443 0.01452 0.02494 0.02704 Alpha virt. eigenvalues -- 0.03972 0.05265 0.06183 0.06576 0.06802 Alpha virt. eigenvalues -- 0.08947 0.09024 0.09036 0.09827 0.12582 Alpha virt. eigenvalues -- 0.13719 0.13760 0.13936 0.14623 0.15107 Alpha virt. eigenvalues -- 0.15589 0.16099 0.18106 0.18224 0.19152 Alpha virt. eigenvalues -- 0.20846 0.21354 0.21729 0.21909 0.22527 Alpha virt. eigenvalues -- 0.23211 0.24246 0.24873 0.25140 0.26515 Alpha virt. eigenvalues -- 0.27118 0.28704 0.33862 0.34554 0.36599 Alpha virt. eigenvalues -- 0.36895 0.42941 0.44959 0.47168 0.47757 Alpha virt. eigenvalues -- 0.48058 0.49355 0.50403 0.53591 0.54064 Alpha virt. eigenvalues -- 0.55099 0.55115 0.55261 0.56053 0.56110 Alpha virt. eigenvalues -- 0.56248 0.59721 0.61755 0.63402 0.64702 Alpha virt. eigenvalues -- 0.66587 0.68530 0.68755 0.68952 0.69927 Alpha virt. eigenvalues -- 0.69967 0.70506 0.73257 0.75277 0.80705 Alpha virt. eigenvalues -- 0.81493 0.82245 0.83324 0.83934 0.84878 Alpha virt. eigenvalues -- 0.85838 0.87168 0.89264 0.90424 0.91109 Alpha virt. eigenvalues -- 0.91331 0.94823 0.96172 1.00451 1.03825 Alpha virt. eigenvalues -- 1.04968 1.16225 1.17015 1.20164 1.20912 Alpha virt. eigenvalues -- 1.22690 1.28628 1.29379 1.29597 1.36039 Alpha virt. eigenvalues -- 1.36773 1.37456 1.38036 1.38986 1.43239 Alpha virt. eigenvalues -- 1.43949 1.51297 1.51603 1.59615 1.61488 Alpha virt. eigenvalues -- 1.63947 1.64208 1.64913 1.69706 1.75705 Alpha virt. eigenvalues -- 1.75914 1.81207 1.90848 1.92439 2.01692 Alpha virt. eigenvalues -- 2.13409 2.16150 2.23405 2.32944 2.35406 Alpha virt. eigenvalues -- 2.39179 2.41457 2.41948 2.45751 2.52232 Alpha virt. eigenvalues -- 2.53743 2.53775 2.59481 2.62304 2.68237 Alpha virt. eigenvalues -- 2.69189 2.71324 2.73877 2.75860 2.76316 Alpha virt. eigenvalues -- 2.79129 2.87531 2.88625 2.89868 2.91002 Alpha virt. eigenvalues -- 2.91696 2.92793 2.98109 3.03139 3.03783 Alpha virt. eigenvalues -- 3.09634 3.11483 3.16044 3.23653 3.23890 Alpha virt. eigenvalues -- 3.24264 3.25443 3.26553 3.28379 3.32143 Alpha virt. eigenvalues -- 3.36556 3.39184 3.41387 3.44868 3.47033 Alpha virt. eigenvalues -- 3.51413 3.58183 3.61145 3.62046 3.62305 Alpha virt. eigenvalues -- 3.64921 3.64994 3.65128 3.68192 3.77574 Alpha virt. eigenvalues -- 3.79330 3.82344 3.82558 3.83200 3.93000 Alpha virt. eigenvalues -- 3.93630 3.96141 3.96580 3.99100 4.03438 Alpha virt. eigenvalues -- 4.11246 4.48689 4.55842 4.69394 4.85802 Alpha virt. eigenvalues -- 4.89850 5.45301 10.10436 23.62142 24.19555 Alpha virt. eigenvalues -- 24.19948 24.20365 24.21134 24.34751 25.99271 Alpha virt. eigenvalues -- 26.38442 27.52486 216.21978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.330422 0.782436 0.024624 -1.806747 -0.892593 1.424801 2 C 0.782436 5.272611 0.782436 -0.017776 -1.116551 -0.017776 3 C 0.024624 0.782436 6.330422 1.424801 -0.892593 -1.806747 4 C -1.806747 -0.017776 1.424801 12.246188 -0.993413 -5.065126 5 C -0.892593 -1.116551 -0.892593 -0.993413 10.818948 -0.993413 6 C 1.424801 -0.017776 -1.806747 -5.065126 -0.993413 12.246188 7 H -0.015088 0.003356 0.001549 0.018487 0.047724 0.290106 8 Cl 0.065823 0.068184 0.065823 0.440230 -1.094313 0.440230 9 H 0.001549 0.003356 -0.015088 0.290106 0.047724 0.018487 10 H 0.017960 -0.040330 0.386351 -0.043882 0.034373 -0.010541 11 H -0.049396 0.389799 -0.049396 0.031150 -0.011482 0.031150 12 H 0.386351 -0.040330 0.017960 -0.010541 0.034373 -0.043882 7 8 9 10 11 12 1 C -0.015088 0.065823 0.001549 0.017960 -0.049396 0.386351 2 C 0.003356 0.068184 0.003356 -0.040330 0.389799 -0.040330 3 C 0.001549 0.065823 -0.015088 0.386351 -0.049396 0.017960 4 C 0.018487 0.440230 0.290106 -0.043882 0.031150 -0.010541 5 C 0.047724 -1.094313 0.047724 0.034373 -0.011482 0.034373 6 C 0.290106 0.440230 0.018487 -0.010541 0.031150 -0.043882 7 H 0.520867 -0.012625 -0.000035 0.000063 -0.000330 -0.006009 8 Cl -0.012625 17.096213 -0.012625 -0.000201 0.000710 -0.000201 9 H -0.000035 -0.012625 0.520867 -0.006009 -0.000330 0.000063 10 H 0.000063 -0.000201 -0.006009 0.541229 -0.006550 -0.000284 11 H -0.000330 0.000710 -0.000330 -0.006550 0.548053 -0.006550 12 H -0.006009 -0.000201 0.000063 -0.000284 -0.006550 0.541229 Mulliken charges: 1 1 C -0.270142 2 C -0.069415 3 C -0.270142 4 C -0.513477 5 C 1.011216 6 C -0.513477 7 H 0.151935 8 Cl -0.057245 9 H 0.151935 10 H 0.127821 11 H 0.123171 12 H 0.127821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.142321 2 C 0.053756 3 C -0.142321 4 C -0.361542 5 C 1.011216 6 C -0.361542 8 Cl -0.057245 Electronic spatial extent (au): = 862.2802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8093 Tot= 1.8093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1652 YY= -42.5132 ZZ= -46.1292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5626 YY= 4.0893 ZZ= 0.4733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5463 XYY= 0.0000 XXY= 0.0000 XXZ= 6.4044 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.3864 YYYY= -264.9721 ZZZZ= -758.2100 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.0310 XXZZ= -156.4879 YYZZ= -175.2015 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.235400332715D+02 E-N=-2.278737123928D+03 KE= 6.905683290249D+02 Symmetry A1 KE= 5.135725347272D+02 Symmetry A2 KE= 2.239885976262D+00 Symmetry B1 KE= 5.009138895079D+01 Symmetry B2 KE= 1.246645193706D+02 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 -0.053380079 0.000000000 -0.028825279 2 6 -0.057718104 0.000000000 0.033344136 3 6 -0.001694198 0.000000000 0.060642059 4 6 0.057967757 0.000000000 0.034777600 5 6 0.029336365 0.000000000 -0.016947815 6 6 -0.001170539 0.000000000 -0.067589734 7 1 0.003208639 0.000000000 0.013228510 8 17 0.009236146 0.000000000 -0.005335784 9 1 -0.009856926 0.000000000 -0.009387750 10 1 0.001086818 0.000000000 -0.013097515 11 1 0.011094934 0.000000000 -0.006409618 12 1 0.011889186 0.000000000 0.005601190 ------------------------------------------------------------------- Cartesian Forces: Max 0.067589734 RMS 0.025323020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051801056 RMS 0.017370583 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 --- 0.02840 0.02842 0.02844 0.02845 0.02848 Eigenvalues --- 0.02851 0.02851 0.02852 0.02853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23490 0.25000 0.32827 0.33241 Eigenvalues --- 0.33241 0.33249 0.33249 0.33255 0.50087 Eigenvalues --- 0.50260 0.56522 0.56608 0.56636 0.56702 RFO step: Lambda=-2.86894751D-02 EMin= 2.84028782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03568946 RMS(Int)= 0.00016428 Iteration 2 RMS(Cart)= 0.00015297 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000995 ClnCor: largest displacement from symmetrization is 2.75D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53637 0.05180 0.00000 0.08725 0.08726 2.62364 R2 2.53707 0.05124 0.00000 0.08610 0.08610 2.62317 R3 2.08616 -0.01310 0.00000 -0.03627 -0.03627 2.04989 R4 2.53637 0.05180 0.00000 0.08725 0.08726 2.62364 R5 2.08607 -0.01281 0.00000 -0.03547 -0.03547 2.05060 R6 2.53707 0.05124 0.00000 0.08610 0.08610 2.62317 R7 2.08616 -0.01310 0.00000 -0.03627 -0.03627 2.04989 R8 2.53825 0.04807 0.00000 0.08066 0.08064 2.61890 R9 2.08630 -0.01327 0.00000 -0.03676 -0.03676 2.04954 R10 2.53825 0.04807 0.00000 0.08066 0.08064 2.61890 R11 3.26356 0.01067 0.00000 0.02988 0.02988 3.29344 R12 2.08630 -0.01327 0.00000 -0.03676 -0.03676 2.04954 A1 2.09592 0.00094 0.00000 0.00477 0.00478 2.10070 A2 2.09300 0.00065 0.00000 0.00356 0.00356 2.09655 A3 2.09427 -0.00159 0.00000 -0.00833 -0.00834 2.08593 A4 2.09386 -0.00178 0.00000 -0.00544 -0.00541 2.08845 A5 2.09466 0.00089 0.00000 0.00272 0.00270 2.09737 A6 2.09466 0.00089 0.00000 0.00272 0.00270 2.09737 A7 2.09592 0.00094 0.00000 0.00477 0.00478 2.10070 A8 2.09300 0.00065 0.00000 0.00356 0.00356 2.09655 A9 2.09427 -0.00159 0.00000 -0.00833 -0.00834 2.08593 A10 2.09216 -0.00186 0.00000 -0.00797 -0.00798 2.08418 A11 2.08178 0.00408 0.00000 0.02069 0.02069 2.10248 A12 2.10924 -0.00222 0.00000 -0.01272 -0.01271 2.09653 A13 2.09634 0.00360 0.00000 0.01184 0.01181 2.10815 A14 2.09343 -0.00180 0.00000 -0.00592 -0.00591 2.08752 A15 2.09343 -0.00180 0.00000 -0.00592 -0.00591 2.08752 A16 2.09216 -0.00186 0.00000 -0.00797 -0.00798 2.08418 A17 2.08178 0.00408 0.00000 0.02069 0.02069 2.10248 A18 2.10924 -0.00222 0.00000 -0.01272 -0.01271 2.09653 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 0.051801 0.000450 NO RMS Force 0.017371 0.000300 NO Maximum Displacement 0.088399 0.001800 NO RMS Displacement 0.035634 0.001200 NO Predicted change in Energy=-1.509516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042924 0.000000 -0.019206 2 6 0 -0.046678 0.000000 1.369157 3 6 0 1.157926 0.000000 2.059443 4 6 0 2.362200 0.000000 1.369077 5 6 0 2.352301 0.000000 -0.016750 6 6 0 1.156715 0.000000 -0.717596 7 1 0 1.161571 0.000000 -1.802156 8 17 0 3.861389 0.000000 -0.888559 9 1 0 3.304172 0.000000 1.906648 10 1 0 1.163778 0.000000 3.144184 11 1 0 -0.986281 0.000000 1.911972 12 1 0 -0.979703 0.000000 -0.566144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388368 0.000000 3 C 2.400589 1.388368 0.000000 4 C 2.777040 2.408878 1.388122 0.000000 5 C 2.395226 2.770530 2.395226 1.385862 0.000000 6 C 1.388122 2.408878 2.777040 2.409855 1.385862 7 H 2.151678 3.393684 3.861601 3.390904 2.146046 8 Cl 3.999929 4.513343 3.999929 2.710071 1.742813 9 H 3.861601 3.393684 2.151678 1.084571 2.146046 10 H 3.385730 2.148470 1.084756 2.141780 3.376994 11 H 2.149273 1.085128 2.149273 3.392206 3.855658 12 H 1.084756 2.148470 3.385730 3.861787 3.376994 6 7 8 9 10 6 C 0.000000 7 H 1.084571 0.000000 8 Cl 2.710071 2.850206 0.000000 9 H 3.390904 4.283219 2.850206 0.000000 10 H 3.861787 4.946341 4.851816 2.472404 0.000000 11 H 3.392206 4.290457 5.598471 4.290457 2.478125 12 H 2.141780 2.472404 4.851816 4.946341 4.284979 11 12 11 H 0.000000 12 H 2.478125 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200294 -1.565245 2 6 0 0.000000 0.000000 -2.262999 3 6 0 0.000000 -1.200294 -1.565245 4 6 0 0.000000 -1.204927 -0.177131 5 6 0 0.000000 0.000000 0.507531 6 6 0 0.000000 1.204927 -0.177131 7 1 0 0.000000 2.141609 0.369604 8 17 0 0.000000 0.000000 2.250344 9 1 0 0.000000 -2.141609 0.369604 10 1 0 0.000000 -2.142490 -2.102800 11 1 0 0.000000 0.000000 -3.348127 12 1 0 0.000000 2.142490 -2.102800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482684 1.5746160 1.2360314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 39 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 95 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 39 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 227 basis functions, 351 primitive gaussians, 241 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3905936258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 227 RedAO= T EigKep= 3.77D-06 NBF= 95 24 39 69 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 95 24 39 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/124985/Gau-15035.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. 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) = -691.809589032 A.U. after 13 cycles NFock= 13 Conv=0.97D-09 -V/T= 2.0028 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 -0.000949125 0.000000000 0.000390810 2 6 -0.001576310 0.000000000 0.000910645 3 6 -0.000812679 0.000000000 0.000626996 4 6 0.003374222 0.000000000 0.002461479 5 6 -0.003123107 0.000000000 0.001804240 6 6 -0.000446812 0.000000000 -0.004152664 7 1 0.000958623 0.000000000 0.001806893 8 17 0.000149261 0.000000000 -0.000086229 9 1 -0.001086430 0.000000000 -0.001733058 10 1 0.000313376 0.000000000 -0.001532416 11 1 0.001714916 0.000000000 -0.000990718 12 1 0.001484064 0.000000000 0.000494023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152664 RMS 0.001399718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256278 RMS 0.000788392 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= -1.41D-02 DEPred=-1.51D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8619D-01 Trust test= 9.34D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02848 Eigenvalues --- 0.02851 0.02851 0.02852 0.02853 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21996 Eigenvalues --- 0.22000 0.23378 0.25000 0.32839 0.32878 Eigenvalues --- 0.33241 0.33246 0.33249 0.33256 0.50444 Eigenvalues --- 0.50553 0.56522 0.56627 0.56702 0.60046 RFO step: Lambda=-1.29214407D-04 EMin= 2.84028782D-02 Quartic linear search produced a step of 0.01612. Iteration 1 RMS(Cart)= 0.00367384 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 0.00023 0.00141 -0.00061 0.00079 2.62443 R2 2.62317 -0.00010 0.00139 -0.00119 0.00020 2.62337 R3 2.04989 -0.00153 -0.00058 -0.00426 -0.00485 2.04504 R4 2.62364 0.00023 0.00141 -0.00061 0.00079 2.62443 R5 2.05060 -0.00198 -0.00057 -0.00565 -0.00622 2.04438 R6 2.62317 -0.00010 0.00139 -0.00119 0.00020 2.62337 R7 2.04989 -0.00153 -0.00058 -0.00426 -0.00485 2.04504 R8 2.61890 -0.00048 0.00130 -0.00182 -0.00052 2.61838 R9 2.04954 -0.00180 -0.00059 -0.00509 -0.00568 2.04386 R10 2.61890 -0.00048 0.00130 -0.00182 -0.00052 2.61838 R11 3.29344 0.00017 0.00048 0.00019 0.00068 3.29411 R12 2.04954 -0.00180 -0.00059 -0.00509 -0.00568 2.04386 A1 2.10070 0.00011 0.00008 0.00066 0.00073 2.10144 A2 2.09655 0.00028 0.00006 0.00170 0.00176 2.09831 A3 2.08593 -0.00038 -0.00013 -0.00236 -0.00249 2.08344 A4 2.08845 0.00029 -0.00009 0.00161 0.00152 2.08997 A5 2.09737 -0.00014 0.00004 -0.00081 -0.00076 2.09661 A6 2.09737 -0.00014 0.00004 -0.00081 -0.00076 2.09661 A7 2.10070 0.00011 0.00008 0.00066 0.00073 2.10144 A8 2.09655 0.00028 0.00006 0.00170 0.00176 2.09831 A9 2.08593 -0.00038 -0.00013 -0.00236 -0.00249 2.08344 A10 2.08418 -0.00138 -0.00013 -0.00607 -0.00619 2.07799 A11 2.10248 0.00168 0.00033 0.00915 0.00948 2.11196 A12 2.09653 -0.00030 -0.00020 -0.00308 -0.00329 2.09324 A13 2.10815 0.00226 0.00019 0.00921 0.00940 2.11755 A14 2.08752 -0.00113 -0.00010 -0.00460 -0.00470 2.08282 A15 2.08752 -0.00113 -0.00010 -0.00460 -0.00470 2.08282 A16 2.08418 -0.00138 -0.00013 -0.00607 -0.00619 2.07799 A17 2.10248 0.00168 0.00033 0.00915 0.00948 2.11196 A18 2.09653 -0.00030 -0.00020 -0.00308 -0.00329 2.09324 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 0.002256 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.012252 0.001800 NO RMS Displacement 0.003673 0.001200 NO Predicted change in Energy=-6.673567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044113 0.000000 -0.019550 2 6 0 -0.046814 0.000000 1.369236 3 6 0 1.157630 0.000000 2.060645 4 6 0 2.363024 0.000000 1.372026 5 6 0 2.346614 0.000000 -0.013464 6 6 0 1.154572 0.000000 -0.719783 7 1 0 1.168055 0.000000 -1.801262 8 17 0 3.856011 0.000000 -0.885453 9 1 0 3.306637 0.000000 1.900584 10 1 0 1.164552 0.000000 3.142814 11 1 0 -0.983569 0.000000 1.910405 12 1 0 -0.978130 0.000000 -0.566130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388788 0.000000 3 C 2.402374 1.388788 0.000000 4 C 2.780430 2.409839 1.388225 0.000000 5 C 2.390735 2.764119 2.390735 1.385587 0.000000 6 C 1.388225 2.409839 2.780430 2.415786 1.385587 7 H 2.154959 3.395286 3.861922 3.390827 2.141314 8 Cl 3.995091 4.507290 3.995091 2.706515 1.743171 9 H 3.861922 3.395286 2.154959 1.081564 2.141314 10 H 3.385472 2.147787 1.082191 2.138229 3.370365 11 H 2.146463 1.081838 2.146463 3.389621 3.845958 12 H 1.082191 2.147787 3.385472 3.862610 3.370365 6 7 8 9 10 6 C 0.000000 7 H 1.081564 0.000000 8 Cl 2.706515 2.839686 0.000000 9 H 3.390827 4.275184 2.839686 0.000000 10 H 3.862610 4.944078 4.844676 2.476219 0.000000 11 H 3.389621 4.290217 5.589128 4.290217 2.476541 12 H 2.138229 2.476219 4.844676 4.944078 4.283381 11 12 11 H 0.000000 12 H 2.476541 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201187 -1.563531 2 6 0 0.000000 0.000000 -2.260584 3 6 0 0.000000 -1.201187 -1.563531 4 6 0 0.000000 -1.207893 -0.175322 5 6 0 0.000000 0.000000 0.503535 6 6 0 0.000000 1.207893 -0.175322 7 1 0 0.000000 2.137592 0.377344 8 17 0 0.000000 0.000000 2.246706 9 1 0 0.000000 -2.137592 0.377344 10 1 0 0.000000 -2.141690 -2.098872 11 1 0 0.000000 0.000000 -3.342422 12 1 0 0.000000 2.141690 -2.098872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7364180 1.5792938 1.2383606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 39 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 95 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 39 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 227 basis functions, 351 primitive gaussians, 241 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5662979788 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 227 RedAO= T EigKep= 3.81D-06 NBF= 95 24 39 69 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 95 24 39 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/124985/Gau-15035.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -691.809663084 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0027 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 0.000328714 0.000000000 0.000569131 2 6 0.000484499 0.000000000 -0.000279898 3 6 -0.000328829 0.000000000 -0.000569065 4 6 0.000185252 0.000000000 0.000200051 5 6 -0.001258831 0.000000000 0.000727235 6 6 -0.000080763 0.000000000 -0.000260415 7 1 0.000276636 0.000000000 -0.000105396 8 17 0.000668744 0.000000000 -0.000386338 9 1 0.000229494 0.000000000 -0.000186998 10 1 -0.000056246 0.000000000 0.000261224 11 1 -0.000194276 0.000000000 0.000112235 12 1 -0.000254393 0.000000000 -0.000081765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258831 RMS 0.000349766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772318 RMS 0.000185022 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= -7.41D-05 DEPred=-6.67D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2652D-02 Trust test= 1.11D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02848 Eigenvalues --- 0.02851 0.02851 0.02852 0.02853 0.13820 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.21031 Eigenvalues --- 0.22000 0.22039 0.25000 0.32026 0.33233 Eigenvalues --- 0.33241 0.33249 0.33256 0.38174 0.50477 Eigenvalues --- 0.50705 0.56521 0.56702 0.56758 0.60162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.79719389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10613 -0.10613 Iteration 1 RMS(Cart)= 0.00108457 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 5.64D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 -0.00026 0.00008 -0.00050 -0.00041 2.62402 R2 2.62337 0.00001 0.00002 0.00009 0.00011 2.62348 R3 2.04504 0.00026 -0.00051 0.00111 0.00059 2.04564 R4 2.62443 -0.00026 0.00008 -0.00050 -0.00041 2.62402 R5 2.04438 0.00022 -0.00066 0.00107 0.00041 2.04478 R6 2.62337 0.00001 0.00002 0.00009 0.00011 2.62348 R7 2.04504 0.00026 -0.00051 0.00111 0.00059 2.04564 R8 2.61838 -0.00020 -0.00006 -0.00026 -0.00032 2.61806 R9 2.04386 0.00011 -0.00060 0.00065 0.00005 2.04391 R10 2.61838 -0.00020 -0.00006 -0.00026 -0.00032 2.61806 R11 3.29411 0.00077 0.00007 0.00259 0.00266 3.29677 R12 2.04386 0.00011 -0.00060 0.00065 0.00005 2.04391 A1 2.10144 0.00002 0.00008 0.00004 0.00011 2.10155 A2 2.09831 -0.00007 0.00019 -0.00054 -0.00035 2.09796 A3 2.08344 0.00005 -0.00026 0.00050 0.00024 2.08368 A4 2.08997 0.00013 0.00016 0.00049 0.00065 2.09062 A5 2.09661 -0.00007 -0.00008 -0.00025 -0.00033 2.09628 A6 2.09661 -0.00007 -0.00008 -0.00025 -0.00033 2.09628 A7 2.10144 0.00002 0.00008 0.00004 0.00011 2.10155 A8 2.09831 -0.00007 0.00019 -0.00054 -0.00035 2.09796 A9 2.08344 0.00005 -0.00026 0.00050 0.00024 2.08368 A10 2.07799 -0.00028 -0.00066 -0.00096 -0.00161 2.07638 A11 2.11196 0.00042 0.00101 0.00207 0.00308 2.11504 A12 2.09324 -0.00014 -0.00035 -0.00112 -0.00146 2.09177 A13 2.11755 0.00039 0.00100 0.00135 0.00234 2.11989 A14 2.08282 -0.00020 -0.00050 -0.00067 -0.00117 2.08165 A15 2.08282 -0.00020 -0.00050 -0.00067 -0.00117 2.08165 A16 2.07799 -0.00028 -0.00066 -0.00096 -0.00161 2.07638 A17 2.11196 0.00042 0.00101 0.00207 0.00308 2.11504 A18 2.09324 -0.00014 -0.00035 -0.00112 -0.00146 2.09177 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 0.000772 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.004477 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-4.156479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044339 0.000000 -0.019463 2 6 0 -0.046587 0.000000 1.369105 3 6 0 1.157442 0.000000 2.060798 4 6 0 2.363189 0.000000 1.372679 5 6 0 2.345158 0.000000 -0.012623 6 6 0 1.154089 0.000000 -0.720253 7 1 0 1.170424 0.000000 -1.801719 8 17 0 3.855773 0.000000 -0.885315 9 1 0 3.308216 0.000000 1.898760 10 1 0 1.163630 0.000000 3.143285 11 1 0 -0.983528 0.000000 1.910382 12 1 0 -0.978998 0.000000 -0.565566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388570 0.000000 3 C 2.402449 1.388570 0.000000 4 C 2.781052 2.409779 1.388284 0.000000 5 C 2.389506 2.762176 2.389506 1.385419 0.000000 6 C 1.388284 2.409779 2.781052 2.417082 1.385419 7 H 2.156869 3.396356 3.862538 3.391090 2.140295 8 Cl 3.995068 4.506753 3.995068 2.706722 1.744577 9 H 3.862538 3.396356 2.156869 1.081589 2.140295 10 H 3.385582 2.147636 1.082505 2.138688 3.369831 11 H 2.146248 1.082054 2.146248 3.389638 3.844230 12 H 1.082505 2.147636 3.385582 3.863549 3.369831 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 Cl 2.706722 2.837410 0.000000 9 H 3.391090 4.273604 2.837410 0.000000 10 H 3.863549 4.945008 4.845333 2.479534 0.000000 11 H 3.389638 4.291760 5.588807 4.291760 2.475952 12 H 2.138688 2.479534 4.845333 4.945008 4.283273 11 12 11 H 0.000000 12 H 2.475952 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201225 -1.563499 2 6 0 0.000000 0.000000 -2.260051 3 6 0 0.000000 -1.201225 -1.563499 4 6 0 0.000000 -1.208541 -0.175234 5 6 0 0.000000 0.000000 0.502125 6 6 0 0.000000 1.208541 -0.175234 7 1 0 0.000000 2.136802 0.379895 8 17 0 0.000000 0.000000 2.246702 9 1 0 0.000000 -2.136802 0.379895 10 1 0 0.000000 -2.141637 -2.099635 11 1 0 0.000000 0.000000 -3.342105 12 1 0 0.000000 2.141637 -2.099635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343030 1.5794955 1.2383860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 39 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 95 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 39 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 227 basis functions, 351 primitive gaussians, 241 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5518100340 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 227 RedAO= T EigKep= 3.82D-06 NBF= 95 24 39 69 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 95 24 39 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/124985/Gau-15035.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -691.809668074 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0027 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 0.000062541 0.000000000 0.000059776 2 6 0.000189561 0.000000000 -0.000109511 3 6 -0.000020543 0.000000000 -0.000084039 4 6 -0.000044862 0.000000000 -0.000056916 5 6 -0.000377649 0.000000000 0.000218170 6 6 0.000026896 0.000000000 0.000067295 7 1 0.000021159 0.000000000 -0.000058612 8 17 0.000264513 0.000000000 -0.000152811 9 1 0.000061345 0.000000000 0.000010949 10 1 -0.000042509 0.000000000 0.000058876 11 1 -0.000068214 0.000000000 0.000039408 12 1 -0.000072239 0.000000000 0.000007415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377649 RMS 0.000102937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305481 RMS 0.000054488 Search for a local minimum. Step number 4 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 4 DE= -4.99D-06 DEPred=-4.16D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-03 DXNew= 8.4853D-01 2.0392D-02 Trust test= 1.20D+00 RLast= 6.80D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02848 Eigenvalues --- 0.02851 0.02851 0.02852 0.02853 0.12891 Eigenvalues --- 0.16000 0.16000 0.16000 0.16256 0.19977 Eigenvalues --- 0.22000 0.22193 0.25000 0.31148 0.33241 Eigenvalues --- 0.33249 0.33252 0.33348 0.36430 0.50484 Eigenvalues --- 0.50661 0.56521 0.56540 0.56702 0.60277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.20459996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30798 -0.33710 0.02911 Iteration 1 RMS(Cart)= 0.00027614 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.59D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.00008 -0.00015 -0.00003 -0.00018 2.62383 R2 2.62348 -0.00003 0.00003 -0.00007 -0.00005 2.62343 R3 2.04564 0.00006 0.00032 -0.00016 0.00016 2.04580 R4 2.62402 -0.00008 -0.00015 -0.00003 -0.00018 2.62383 R5 2.04478 0.00008 0.00031 -0.00009 0.00022 2.04500 R6 2.62348 -0.00003 0.00003 -0.00007 -0.00005 2.62343 R7 2.04564 0.00006 0.00032 -0.00016 0.00016 2.04580 R8 2.61806 -0.00006 -0.00008 -0.00004 -0.00013 2.61794 R9 2.04391 0.00006 0.00018 -0.00004 0.00014 2.04405 R10 2.61806 -0.00006 -0.00008 -0.00004 -0.00013 2.61794 R11 3.29677 0.00031 0.00080 0.00049 0.00129 3.29806 R12 2.04391 0.00006 0.00018 -0.00004 0.00014 2.04405 A1 2.10155 -0.00002 0.00001 -0.00015 -0.00014 2.10141 A2 2.09796 -0.00003 -0.00016 -0.00010 -0.00026 2.09770 A3 2.08368 0.00006 0.00015 0.00025 0.00040 2.08407 A4 2.09062 0.00006 0.00016 0.00022 0.00037 2.09100 A5 2.09628 -0.00003 -0.00008 -0.00011 -0.00019 2.09609 A6 2.09628 -0.00003 -0.00008 -0.00011 -0.00019 2.09609 A7 2.10155 -0.00002 0.00001 -0.00015 -0.00014 2.10141 A8 2.09796 -0.00003 -0.00016 -0.00010 -0.00026 2.09770 A9 2.08368 0.00006 0.00015 0.00025 0.00040 2.08407 A10 2.07638 -0.00003 -0.00032 0.00001 -0.00031 2.07607 A11 2.11504 0.00004 0.00067 -0.00020 0.00047 2.11551 A12 2.09177 0.00000 -0.00036 0.00019 -0.00016 2.09161 A13 2.11989 0.00005 0.00045 0.00007 0.00052 2.12041 A14 2.08165 -0.00003 -0.00022 -0.00003 -0.00026 2.08139 A15 2.08165 -0.00003 -0.00022 -0.00003 -0.00026 2.08139 A16 2.07638 -0.00003 -0.00032 0.00001 -0.00031 2.07607 A17 2.11504 0.00004 0.00067 -0.00020 0.00047 2.11551 A18 2.09177 0.00000 -0.00036 0.00019 -0.00016 2.09161 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 0.000305 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.384255D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3886 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0821 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3854 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0816 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3854 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7446 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0816 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.4101 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2041 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3858 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 119.7838 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 120.1081 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4101 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2041 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3858 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 118.9676 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.1827 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.8497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4608 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.2696 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2696 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9676 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1827 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8497 -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 -0.044339 0.000000 -0.019463 2 6 0 -0.046587 0.000000 1.369105 3 6 0 1.157442 0.000000 2.060798 4 6 0 2.363189 0.000000 1.372679 5 6 0 2.345158 0.000000 -0.012623 6 6 0 1.154089 0.000000 -0.720253 7 1 0 1.170424 0.000000 -1.801719 8 17 0 3.855773 0.000000 -0.885315 9 1 0 3.308216 0.000000 1.898760 10 1 0 1.163630 0.000000 3.143285 11 1 0 -0.983528 0.000000 1.910382 12 1 0 -0.978998 0.000000 -0.565566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388570 0.000000 3 C 2.402449 1.388570 0.000000 4 C 2.781052 2.409779 1.388284 0.000000 5 C 2.389506 2.762176 2.389506 1.385419 0.000000 6 C 1.388284 2.409779 2.781052 2.417082 1.385419 7 H 2.156869 3.396356 3.862538 3.391090 2.140295 8 Cl 3.995068 4.506753 3.995068 2.706722 1.744577 9 H 3.862538 3.396356 2.156869 1.081589 2.140295 10 H 3.385582 2.147636 1.082505 2.138688 3.369831 11 H 2.146248 1.082054 2.146248 3.389638 3.844230 12 H 1.082505 2.147636 3.385582 3.863549 3.369831 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 Cl 2.706722 2.837410 0.000000 9 H 3.391090 4.273604 2.837410 0.000000 10 H 3.863549 4.945008 4.845333 2.479534 0.000000 11 H 3.389638 4.291760 5.588807 4.291760 2.475952 12 H 2.138688 2.479534 4.845333 4.945008 4.283273 11 12 11 H 0.000000 12 H 2.475952 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201225 -1.563499 2 6 0 0.000000 0.000000 -2.260051 3 6 0 0.000000 -1.201225 -1.563499 4 6 0 0.000000 -1.208541 -0.175234 5 6 0 0.000000 0.000000 0.502125 6 6 0 0.000000 1.208541 -0.175234 7 1 0 0.000000 2.136802 0.379895 8 17 0 0.000000 0.000000 2.246702 9 1 0 0.000000 -2.136802 0.379895 10 1 0 0.000000 -2.141637 -2.099635 11 1 0 0.000000 0.000000 -3.342105 12 1 0 0.000000 2.141637 -2.099635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343030 1.5794955 1.2383860 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -102.67607 -10.61012 -10.55834 -10.55831 -10.55721 Alpha occ. eigenvalues -- -10.55713 -10.55334 -9.81860 -7.54365 -7.53710 Alpha occ. eigenvalues -- -7.53700 -1.00316 -0.94269 -0.86302 -0.83456 Alpha occ. eigenvalues -- -0.71035 -0.68892 -0.60869 -0.54482 -0.54347 Alpha occ. eigenvalues -- -0.50703 -0.50135 -0.47513 -0.42753 -0.42627 Alpha occ. eigenvalues -- -0.40446 -0.37925 -0.32425 -0.30484 Alpha virt. eigenvalues -- 0.00436 0.00571 0.01107 0.02516 0.02644 Alpha virt. eigenvalues -- 0.03961 0.05157 0.06283 0.06357 0.06919 Alpha virt. eigenvalues -- 0.08922 0.08932 0.09143 0.09638 0.12538 Alpha virt. eigenvalues -- 0.13612 0.13755 0.13778 0.14384 0.14779 Alpha virt. eigenvalues -- 0.15607 0.15843 0.17813 0.17977 0.19507 Alpha virt. eigenvalues -- 0.20848 0.21295 0.21324 0.21816 0.22411 Alpha virt. eigenvalues -- 0.22572 0.24008 0.24713 0.25062 0.26358 Alpha virt. eigenvalues -- 0.26775 0.28396 0.32678 0.33035 0.34546 Alpha virt. eigenvalues -- 0.35120 0.42361 0.45033 0.47364 0.47838 Alpha virt. eigenvalues -- 0.48057 0.48713 0.50427 0.53013 0.54149 Alpha virt. eigenvalues -- 0.54200 0.54798 0.55122 0.55353 0.55718 Alpha virt. eigenvalues -- 0.56128 0.59421 0.61751 0.61981 0.63454 Alpha virt. eigenvalues -- 0.65530 0.67817 0.68181 0.68492 0.68991 Alpha virt. eigenvalues -- 0.69149 0.69972 0.72839 0.73644 0.79552 Alpha virt. eigenvalues -- 0.80233 0.81164 0.81905 0.82977 0.84238 Alpha virt. eigenvalues -- 0.84718 0.85275 0.86555 0.86983 0.88549 Alpha virt. eigenvalues -- 0.88552 0.92771 0.95913 0.98602 1.03270 Alpha virt. eigenvalues -- 1.04313 1.15263 1.15980 1.18307 1.20224 Alpha virt. eigenvalues -- 1.23540 1.26475 1.26713 1.27323 1.33450 Alpha virt. eigenvalues -- 1.34691 1.34954 1.35887 1.36070 1.38782 Alpha virt. eigenvalues -- 1.40381 1.50956 1.52517 1.56917 1.57873 Alpha virt. eigenvalues -- 1.60647 1.60982 1.61058 1.70402 1.72377 Alpha virt. eigenvalues -- 1.73530 1.80902 1.90710 1.91815 2.01434 Alpha virt. eigenvalues -- 2.12125 2.17825 2.25231 2.32725 2.34214 Alpha virt. eigenvalues -- 2.37537 2.40425 2.41309 2.44584 2.51337 Alpha virt. eigenvalues -- 2.51661 2.53278 2.60078 2.61750 2.64726 Alpha virt. eigenvalues -- 2.67773 2.68794 2.74815 2.76024 2.77069 Alpha virt. eigenvalues -- 2.78209 2.85289 2.86710 2.87787 2.89331 Alpha virt. eigenvalues -- 2.89702 2.91220 2.99879 3.02689 3.04914 Alpha virt. eigenvalues -- 3.10663 3.12445 3.17269 3.18386 3.22815 Alpha virt. eigenvalues -- 3.26659 3.28091 3.28215 3.28851 3.29888 Alpha virt. eigenvalues -- 3.37383 3.38064 3.38352 3.43103 3.45555 Alpha virt. eigenvalues -- 3.45567 3.53471 3.56969 3.57936 3.59101 Alpha virt. eigenvalues -- 3.59238 3.59887 3.62035 3.65118 3.73525 Alpha virt. eigenvalues -- 3.75437 3.77436 3.81144 3.83064 3.89243 Alpha virt. eigenvalues -- 3.89830 3.92526 3.92898 3.95877 3.98827 Alpha virt. eigenvalues -- 4.06192 4.41911 4.50341 4.61190 4.76740 Alpha virt. eigenvalues -- 4.81255 5.27643 10.07941 23.67037 24.06663 Alpha virt. eigenvalues -- 24.06783 24.12456 24.13040 24.19434 25.98234 Alpha virt. eigenvalues -- 26.35636 27.45018 216.19258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.916385 0.696847 0.026965 -1.301666 -0.671759 1.184104 2 C 0.696847 5.184603 0.696847 0.022842 -0.902741 0.022842 3 C 0.026965 0.696847 5.916385 1.184104 -0.671759 -1.301666 4 C -1.301666 0.022842 1.184104 10.570456 -0.748999 -3.896930 5 C -0.671759 -0.902741 -0.671759 -0.748999 9.597397 -0.748999 6 C 1.184104 0.022842 -1.301666 -3.896930 -0.748999 10.570456 7 H -0.015383 0.001949 0.003007 0.010738 0.034124 0.311449 8 Cl 0.049841 0.057479 0.049841 0.385621 -0.938021 0.385621 9 H 0.003007 0.001949 -0.015383 0.311449 0.034124 0.010738 10 H 0.014227 -0.037236 0.385397 -0.041251 0.027197 -0.005203 11 H -0.044250 0.392736 -0.044250 0.021908 -0.004537 0.021908 12 H 0.385397 -0.037236 0.014227 -0.005203 0.027197 -0.041251 7 8 9 10 11 12 1 C -0.015383 0.049841 0.003007 0.014227 -0.044250 0.385397 2 C 0.001949 0.057479 0.001949 -0.037236 0.392736 -0.037236 3 C 0.003007 0.049841 -0.015383 0.385397 -0.044250 0.014227 4 C 0.010738 0.385621 0.311449 -0.041251 0.021908 -0.005203 5 C 0.034124 -0.938021 0.034124 0.027197 -0.004537 0.027197 6 C 0.311449 0.385621 0.010738 -0.005203 0.021908 -0.041251 7 H 0.512150 -0.008787 -0.000041 0.000048 -0.000278 -0.003970 8 Cl -0.008787 17.076122 -0.008787 -0.000026 0.000574 -0.000026 9 H -0.000041 -0.008787 0.512150 -0.003970 -0.000278 0.000048 10 H 0.000048 -0.000026 -0.003970 0.535533 -0.004522 -0.000264 11 H -0.000278 0.000574 -0.000278 -0.004522 0.538510 -0.004522 12 H -0.003970 -0.000026 0.000048 -0.000264 -0.004522 0.535533 Mulliken charges: 1 1 C -0.243715 2 C -0.100881 3 C -0.243715 4 C -0.513069 5 C 0.966777 6 C -0.513069 7 H 0.154993 8 Cl -0.049452 9 H 0.154993 10 H 0.130070 11 H 0.127001 12 H 0.130070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113646 2 C 0.026120 3 C -0.113646 4 C -0.358076 5 C 0.966777 6 C -0.358076 8 Cl -0.049452 Electronic spatial extent (au): = 893.6310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8271 Tot= 1.8271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8109 YY= -42.2737 ZZ= -45.9130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1450 YY= 4.3922 ZZ= 0.7529 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6154 XYY= 0.0000 XXY= 0.0000 XXZ= 7.0222 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4378 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.2559 YYYY= -275.2445 ZZZZ= -781.5655 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.9722 XXZZ= -162.7731 YYZZ= -180.8225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.165518100340D+02 E-N=-2.264218606842D+03 KE= 6.899313910392D+02 Symmetry A1 KE= 5.133400429542D+02 Symmetry A2 KE= 2.199180844544D+00 Symmetry B1 KE= 5.002679886798D+01 Symmetry B2 KE= 1.243653683725D+02 B after Tr= -0.011258 0.000000 0.006504 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Cl,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.38856958 B2=1.38856958 B3=1.38828446 B4=1.38541922 B5=1.38541922 B6=1.08158942 B7=1.74457734 B8=1.08158942 B9=1.0825048 B10=1.08205356 B11=1.0825048 A1=119.78380498 A2=120.41006712 A3=118.96761742 A4=121.46082592 A5=119.84970616 A6=119.26958704 A7=121.18267642 A8=120.20412261 A9=120.10809751 A10=120.20412261 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\C6H5Cl1\ZDANOVSKAIA\31- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Chlorob enzene\\0,1\C,-0.0443386279,0.,-0.0194632126\C,-0.0465872326,0.,1.3691 045499\C,1.1574419628,0.,2.0607975336\C,2.3631893543,0.,1.3726791125\C ,2.3451580779,0.,-0.0126227637\C,1.1540886459,0.,-0.7202526267\H,1.170 4242913,0.,-1.8017186799\Cl,3.8557731648,0.,-0.8853152349\H,3.30821561 88,0.,1.89875994\H,1.1636301308,0.,3.1432846483\H,-0.9835284611,0.,1.9 103817841\H,-0.9789979528,0.,-0.5655663103\\Version=EM64L-G09RevD.01\S tate=1-A1\HF=-691.8096681\RMSD=9.698e-09\RMSF=1.029e-04\Dipole=-0.6224 299,0.,0.3595819\Quadrupole=1.2367996,-3.8252056,2.588406,0.,1.1719719 ,0.\PG=C02V [C2(H1C1C1Cl1),SGV(C4H4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 10 minutes 44.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:47:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/124985/Gau-15035.chk" ------------- Chlorobenzene ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0443386279,0.,-0.0194632124 C,0,-0.0465872327,0.,1.3691045501 C,0,1.1574419628,0.,2.0607975338 C,0,2.3631893543,0.,1.3726791128 C,0,2.3451580779,0.,-0.0126227634 C,0,1.1540886459,0.,-0.7202526264 H,0,1.1704242913,0.,-1.8017186797 Cl,0,3.8557731647,0.,-0.8853152347 H,0,3.3082156187,0.,1.8987599403 H,0,1.1636301308,0.,3.1432846486 H,0,-0.9835284612,0.,1.9103817843 H,0,-0.9789979529,0.,-0.56556631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3886 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0821 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3854 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3854 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.7446 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4101 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.2041 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.3858 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7838 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1081 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1081 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4101 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2041 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.3858 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9676 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 121.1827 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.8497 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4608 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.2696 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2696 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9676 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1827 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.8497 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 -0.044339 0.000000 -0.019463 2 6 0 -0.046587 0.000000 1.369105 3 6 0 1.157442 0.000000 2.060798 4 6 0 2.363189 0.000000 1.372679 5 6 0 2.345158 0.000000 -0.012623 6 6 0 1.154089 0.000000 -0.720253 7 1 0 1.170424 0.000000 -1.801719 8 17 0 3.855773 0.000000 -0.885315 9 1 0 3.308216 0.000000 1.898760 10 1 0 1.163630 0.000000 3.143285 11 1 0 -0.983528 0.000000 1.910382 12 1 0 -0.978998 0.000000 -0.565566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388570 0.000000 3 C 2.402449 1.388570 0.000000 4 C 2.781052 2.409779 1.388284 0.000000 5 C 2.389506 2.762176 2.389506 1.385419 0.000000 6 C 1.388284 2.409779 2.781052 2.417082 1.385419 7 H 2.156869 3.396356 3.862538 3.391090 2.140295 8 Cl 3.995068 4.506753 3.995068 2.706722 1.744577 9 H 3.862538 3.396356 2.156869 1.081589 2.140295 10 H 3.385582 2.147636 1.082505 2.138688 3.369831 11 H 2.146248 1.082054 2.146248 3.389638 3.844230 12 H 1.082505 2.147636 3.385582 3.863549 3.369831 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 Cl 2.706722 2.837410 0.000000 9 H 3.391090 4.273604 2.837410 0.000000 10 H 3.863549 4.945008 4.845333 2.479534 0.000000 11 H 3.389638 4.291760 5.588807 4.291760 2.475952 12 H 2.138688 2.479534 4.845333 4.945008 4.283273 11 12 11 H 0.000000 12 H 2.475952 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201225 -1.563499 2 6 0 0.000000 0.000000 -2.260051 3 6 0 0.000000 -1.201225 -1.563499 4 6 0 0.000000 -1.208541 -0.175234 5 6 0 0.000000 0.000000 0.502125 6 6 0 0.000000 1.208541 -0.175234 7 1 0 0.000000 2.136802 0.379895 8 17 0 0.000000 0.000000 2.246702 9 1 0 0.000000 -2.136802 0.379895 10 1 0 0.000000 -2.141637 -2.099635 11 1 0 0.000000 0.000000 -3.342105 12 1 0 0.000000 2.141637 -2.099635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343030 1.5794955 1.2383860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 39 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 95 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 39 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 227 basis functions, 351 primitive gaussians, 241 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5518100340 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. NBasis= 227 RedAO= T EigKep= 3.82D-06 NBF= 95 24 39 69 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 95 24 39 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/124985/Gau-15035.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) 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) = -691.809668074 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 227 NBasis= 227 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 227 NOA= 29 NOB= 29 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.14105063D+03 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. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.13D-14 3.70D-09 XBig12= 7.41D+01 5.13D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.13D-14 3.70D-09 XBig12= 1.06D+01 7.74D-01. 27 vectors produced by pass 2 Test12= 2.13D-14 3.70D-09 XBig12= 1.64D-01 1.07D-01. 27 vectors produced by pass 3 Test12= 2.13D-14 3.70D-09 XBig12= 1.97D-03 8.33D-03. 27 vectors produced by pass 4 Test12= 2.13D-14 3.70D-09 XBig12= 1.72D-05 5.61D-04. 27 vectors produced by pass 5 Test12= 2.13D-14 3.70D-09 XBig12= 1.25D-07 5.20D-05. 25 vectors produced by pass 6 Test12= 2.13D-14 3.70D-09 XBig12= 8.28D-10 4.14D-06. 16 vectors produced by pass 7 Test12= 2.13D-14 3.70D-09 XBig12= 5.77D-12 8.43D-07. 8 vectors produced by pass 8 Test12= 2.13D-14 3.70D-09 XBig12= 1.05D-13 7.50D-08. 6 vectors produced by pass 9 Test12= 2.13D-14 3.70D-09 XBig12= 2.02D-14 4.17D-08. 5 vectors produced by pass 10 Test12= 2.13D-14 3.70D-09 XBig12= 8.79D-16 7.27D-09. 2 vectors produced by pass 11 Test12= 2.13D-14 3.70D-09 XBig12= 6.11D-16 8.15D-09. 2 vectors produced by pass 12 Test12= 2.13D-14 3.70D-09 XBig12= 6.08D-16 6.53D-09. 1 vectors produced by pass 13 Test12= 2.13D-14 3.70D-09 XBig12= 5.19D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.12D-15 Solved reduced A of dimension 227 with 27 vectors. Isotropic polarizability for W= 0.000000 79.25 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -102.67607 -10.61012 -10.55834 -10.55831 -10.55721 Alpha occ. eigenvalues -- -10.55713 -10.55334 -9.81860 -7.54365 -7.53710 Alpha occ. eigenvalues -- -7.53700 -1.00316 -0.94269 -0.86302 -0.83456 Alpha occ. eigenvalues -- -0.71035 -0.68892 -0.60869 -0.54482 -0.54347 Alpha occ. eigenvalues -- -0.50703 -0.50135 -0.47513 -0.42753 -0.42627 Alpha occ. eigenvalues -- -0.40446 -0.37925 -0.32425 -0.30484 Alpha virt. eigenvalues -- 0.00436 0.00571 0.01107 0.02516 0.02644 Alpha virt. eigenvalues -- 0.03961 0.05157 0.06283 0.06357 0.06919 Alpha virt. eigenvalues -- 0.08922 0.08932 0.09143 0.09638 0.12538 Alpha virt. eigenvalues -- 0.13612 0.13755 0.13778 0.14384 0.14779 Alpha virt. eigenvalues -- 0.15607 0.15843 0.17813 0.17977 0.19507 Alpha virt. eigenvalues -- 0.20848 0.21295 0.21324 0.21816 0.22411 Alpha virt. eigenvalues -- 0.22572 0.24008 0.24713 0.25062 0.26358 Alpha virt. eigenvalues -- 0.26775 0.28396 0.32678 0.33035 0.34546 Alpha virt. eigenvalues -- 0.35120 0.42361 0.45033 0.47364 0.47838 Alpha virt. eigenvalues -- 0.48057 0.48713 0.50427 0.53013 0.54149 Alpha virt. eigenvalues -- 0.54200 0.54798 0.55122 0.55353 0.55718 Alpha virt. eigenvalues -- 0.56128 0.59421 0.61751 0.61981 0.63454 Alpha virt. eigenvalues -- 0.65530 0.67817 0.68181 0.68492 0.68991 Alpha virt. eigenvalues -- 0.69149 0.69972 0.72839 0.73644 0.79552 Alpha virt. eigenvalues -- 0.80233 0.81164 0.81905 0.82977 0.84238 Alpha virt. eigenvalues -- 0.84718 0.85275 0.86555 0.86983 0.88549 Alpha virt. eigenvalues -- 0.88552 0.92771 0.95913 0.98602 1.03270 Alpha virt. eigenvalues -- 1.04313 1.15263 1.15980 1.18307 1.20224 Alpha virt. eigenvalues -- 1.23540 1.26475 1.26713 1.27323 1.33450 Alpha virt. eigenvalues -- 1.34691 1.34954 1.35887 1.36070 1.38782 Alpha virt. eigenvalues -- 1.40381 1.50956 1.52517 1.56917 1.57873 Alpha virt. eigenvalues -- 1.60647 1.60982 1.61058 1.70402 1.72377 Alpha virt. eigenvalues -- 1.73530 1.80902 1.90710 1.91815 2.01434 Alpha virt. eigenvalues -- 2.12125 2.17825 2.25231 2.32725 2.34214 Alpha virt. eigenvalues -- 2.37537 2.40425 2.41309 2.44584 2.51337 Alpha virt. eigenvalues -- 2.51661 2.53278 2.60078 2.61750 2.64726 Alpha virt. eigenvalues -- 2.67773 2.68794 2.74815 2.76024 2.77069 Alpha virt. eigenvalues -- 2.78209 2.85289 2.86710 2.87787 2.89331 Alpha virt. eigenvalues -- 2.89702 2.91220 2.99879 3.02689 3.04914 Alpha virt. eigenvalues -- 3.10663 3.12445 3.17269 3.18386 3.22815 Alpha virt. eigenvalues -- 3.26659 3.28091 3.28215 3.28851 3.29888 Alpha virt. eigenvalues -- 3.37383 3.38064 3.38352 3.43103 3.45555 Alpha virt. eigenvalues -- 3.45567 3.53471 3.56969 3.57936 3.59101 Alpha virt. eigenvalues -- 3.59238 3.59887 3.62035 3.65118 3.73525 Alpha virt. eigenvalues -- 3.75437 3.77436 3.81144 3.83064 3.89243 Alpha virt. eigenvalues -- 3.89830 3.92526 3.92898 3.95877 3.98827 Alpha virt. eigenvalues -- 4.06192 4.41911 4.50341 4.61190 4.76740 Alpha virt. eigenvalues -- 4.81255 5.27643 10.07941 23.67037 24.06663 Alpha virt. eigenvalues -- 24.06783 24.12456 24.13040 24.19434 25.98234 Alpha virt. eigenvalues -- 26.35636 27.45018 216.19258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.916385 0.696847 0.026965 -1.301666 -0.671759 1.184104 2 C 0.696847 5.184603 0.696847 0.022842 -0.902741 0.022842 3 C 0.026965 0.696847 5.916385 1.184104 -0.671759 -1.301666 4 C -1.301666 0.022842 1.184104 10.570455 -0.748999 -3.896930 5 C -0.671759 -0.902741 -0.671759 -0.748999 9.597397 -0.748999 6 C 1.184104 0.022842 -1.301666 -3.896930 -0.748999 10.570455 7 H -0.015383 0.001949 0.003007 0.010738 0.034124 0.311449 8 Cl 0.049841 0.057479 0.049841 0.385621 -0.938021 0.385621 9 H 0.003007 0.001949 -0.015383 0.311449 0.034124 0.010738 10 H 0.014227 -0.037236 0.385397 -0.041251 0.027197 -0.005203 11 H -0.044250 0.392736 -0.044250 0.021908 -0.004537 0.021908 12 H 0.385397 -0.037236 0.014227 -0.005203 0.027197 -0.041251 7 8 9 10 11 12 1 C -0.015383 0.049841 0.003007 0.014227 -0.044250 0.385397 2 C 0.001949 0.057479 0.001949 -0.037236 0.392736 -0.037236 3 C 0.003007 0.049841 -0.015383 0.385397 -0.044250 0.014227 4 C 0.010738 0.385621 0.311449 -0.041251 0.021908 -0.005203 5 C 0.034124 -0.938021 0.034124 0.027197 -0.004537 0.027197 6 C 0.311449 0.385621 0.010738 -0.005203 0.021908 -0.041251 7 H 0.512150 -0.008787 -0.000041 0.000048 -0.000278 -0.003970 8 Cl -0.008787 17.076122 -0.008787 -0.000026 0.000574 -0.000026 9 H -0.000041 -0.008787 0.512150 -0.003970 -0.000278 0.000048 10 H 0.000048 -0.000026 -0.003970 0.535533 -0.004522 -0.000264 11 H -0.000278 0.000574 -0.000278 -0.004522 0.538510 -0.004522 12 H -0.003970 -0.000026 0.000048 -0.000264 -0.004522 0.535533 Mulliken charges: 1 1 C -0.243715 2 C -0.100881 3 C -0.243715 4 C -0.513070 5 C 0.966777 6 C -0.513070 7 H 0.154993 8 Cl -0.049452 9 H 0.154993 10 H 0.130070 11 H 0.127001 12 H 0.130070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113646 2 C 0.026120 3 C -0.113646 4 C -0.358076 5 C 0.966777 6 C -0.358076 8 Cl -0.049452 APT charges: 1 1 C -0.005461 2 C -0.075400 3 C -0.005461 4 C -0.144058 5 C 0.412930 6 C -0.144058 7 H 0.072260 8 Cl -0.326777 9 H 0.072260 10 H 0.046285 11 H 0.051196 12 H 0.046285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040824 2 C -0.024204 3 C 0.040824 4 C -0.071798 5 C 0.412930 6 C -0.071798 8 Cl -0.326777 Electronic spatial extent (au): = 893.6310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8271 Tot= 1.8271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8109 YY= -42.2737 ZZ= -45.9130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1450 YY= 4.3922 ZZ= 0.7529 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6154 XYY= 0.0000 XXY= 0.0000 XXZ= 7.0222 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4378 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.2559 YYYY= -275.2445 ZZZZ= -781.5655 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.9722 XXZZ= -162.7731 YYZZ= -180.8225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.165518100340D+02 E-N=-2.264218607747D+03 KE= 6.899313912970D+02 Symmetry A1 KE= 5.133400430471D+02 Symmetry A2 KE= 2.199180877051D+00 Symmetry B1 KE= 5.002679890209D+01 Symmetry B2 KE= 1.243653684708D+02 Exact polarizability: 48.074 0.000 82.922 0.000 0.000 106.750 Approx polarizability: 65.377 0.000 113.461 0.000 0.000 131.392 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.5623 -0.0029 -0.0010 -0.0001 18.8307 48.7946 Low frequencies --- 191.9091 298.0434 420.8110 Diagonal vibrational polarizability: 5.2980512 0.2680277 3.9086749 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 B1 B2 A2 Frequencies -- 191.8978 298.0433 420.7996 Red. masses -- 5.1166 5.7522 2.8997 Frc consts -- 0.1110 0.3011 0.3025 IR Inten -- 0.1915 0.0919 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.01 -0.16 0.21 0.00 0.00 2 6 0.28 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.00 0.00 -0.01 0.16 -0.21 0.00 0.00 4 6 -0.27 0.00 0.00 0.00 0.23 0.13 0.21 0.00 0.00 5 6 -0.27 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.00 6 6 -0.27 0.00 0.00 0.00 0.23 -0.13 -0.21 0.00 0.00 7 1 -0.36 0.00 0.00 0.00 0.33 -0.29 -0.45 0.00 0.00 8 17 0.16 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 9 1 -0.36 0.00 0.00 0.00 0.33 0.29 0.45 0.00 0.00 10 1 0.13 0.00 0.00 0.00 -0.10 0.31 -0.46 0.00 0.00 11 1 0.62 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 12 1 0.13 0.00 0.00 0.00 -0.10 -0.31 0.46 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 423.5567 489.2217 627.3010 Red. masses -- 11.3836 3.1187 6.4361 Frc consts -- 1.2032 0.4398 1.4922 IR Inten -- 3.2167 8.5688 0.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.24 -0.14 0.00 0.00 0.00 0.24 -0.26 2 6 0.00 0.00 0.39 0.21 0.00 0.00 0.00 0.14 0.00 3 6 0.00 -0.09 0.24 -0.14 0.00 0.00 0.00 0.24 0.26 4 6 0.00 -0.10 0.18 -0.03 0.00 0.00 0.00 -0.20 0.24 5 6 0.00 0.00 -0.09 0.32 0.00 0.00 0.00 -0.14 0.00 6 6 0.00 0.10 0.18 -0.03 0.00 0.00 0.00 -0.20 -0.24 7 1 0.00 -0.01 0.36 -0.36 0.00 0.00 0.00 -0.29 -0.10 8 17 0.00 0.00 -0.43 -0.03 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.01 0.36 -0.36 0.00 0.00 0.00 -0.29 0.10 10 1 0.00 -0.02 0.12 -0.47 0.00 0.00 0.00 0.33 0.12 11 1 0.00 0.00 0.39 0.34 0.00 0.00 0.00 -0.29 0.00 12 1 0.00 0.02 0.12 -0.47 0.00 0.00 0.00 0.33 -0.12 7 8 9 B1 A1 B1 Frequencies -- 717.5297 723.6506 772.3487 Red. masses -- 1.8989 6.7329 1.6555 Frc consts -- 0.5760 2.0774 0.5818 IR Inten -- 33.3271 23.7737 51.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 -0.26 0.09 0.00 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 0.00 -0.29 0.12 0.00 0.00 3 6 0.15 0.00 0.00 0.00 0.26 0.09 0.00 0.00 0.00 4 6 -0.09 0.00 0.00 0.00 0.24 0.09 0.09 0.00 0.00 5 6 0.11 0.00 0.00 0.00 0.00 0.30 -0.17 0.00 0.00 6 6 -0.09 0.00 0.00 0.00 -0.24 0.09 0.09 0.00 0.00 7 1 -0.52 0.00 0.00 0.00 -0.11 -0.14 -0.10 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 -0.14 0.01 0.00 0.00 9 1 -0.52 0.00 0.00 0.00 0.11 -0.14 -0.10 0.00 0.00 10 1 -0.10 0.00 0.00 0.00 0.08 0.42 -0.58 0.00 0.00 11 1 -0.59 0.00 0.00 0.00 0.00 -0.29 -0.50 0.00 0.00 12 1 -0.10 0.00 0.00 0.00 -0.08 0.42 -0.58 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 860.1286 941.7297 997.2291 Red. masses -- 1.2468 1.4063 1.3687 Frc consts -- 0.5435 0.7348 0.8019 IR Inten -- 0.0000 3.6509 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 4 6 -0.08 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 6 6 0.08 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 7 1 -0.52 0.00 0.00 0.56 0.00 0.00 0.46 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.00 0.00 0.56 0.00 0.00 -0.46 0.00 0.00 10 1 0.46 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 11 1 0.00 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 12 1 -0.46 0.00 0.00 -0.05 0.00 0.00 -0.52 0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 1018.1913 1023.7772 1059.5531 Red. masses -- 1.3207 6.4651 2.4957 Frc consts -- 0.8067 3.9924 1.6507 IR Inten -- 0.2744 7.7512 11.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.12 -0.06 0.00 0.21 -0.05 2 6 -0.10 0.00 0.00 0.00 0.00 0.37 0.00 0.00 -0.17 3 6 0.09 0.00 0.00 0.00 -0.12 -0.06 0.00 -0.21 -0.05 4 6 -0.04 0.00 0.00 0.00 0.35 -0.18 0.00 0.03 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.07 6 6 -0.04 0.00 0.00 0.00 -0.35 -0.18 0.00 -0.03 0.07 7 1 0.25 0.00 0.00 0.00 -0.36 -0.18 0.00 -0.20 0.37 8 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.25 0.00 0.00 0.00 0.36 -0.18 0.00 0.20 0.37 10 1 -0.50 0.00 0.00 0.00 -0.12 -0.03 0.00 -0.40 0.27 11 1 0.59 0.00 0.00 0.00 0.00 0.38 0.00 0.00 -0.19 12 1 -0.50 0.00 0.00 0.00 0.12 -0.03 0.00 0.40 0.27 16 17 18 B2 A1 B2 Frequencies -- 1108.6254 1128.5947 1180.1549 Red. masses -- 1.4832 2.9515 1.1593 Frc consts -- 1.0740 2.2149 0.9513 IR Inten -- 5.0163 44.1514 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.00 0.07 -0.09 0.00 -0.03 -0.04 2 6 0.00 0.07 0.00 0.00 0.00 0.02 0.00 0.08 0.00 3 6 0.00 -0.05 -0.06 0.00 -0.07 -0.09 0.00 -0.03 0.04 4 6 0.00 -0.04 0.10 0.00 -0.10 0.03 0.00 -0.02 -0.01 5 6 0.00 0.04 0.00 0.00 0.00 0.36 0.00 0.02 0.00 6 6 0.00 -0.04 -0.10 0.00 0.10 0.03 0.00 -0.02 0.01 7 1 0.00 0.17 -0.48 0.00 0.36 -0.38 0.00 -0.09 0.13 8 17 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 0.17 0.48 0.00 -0.36 -0.38 0.00 -0.09 -0.13 10 1 0.00 0.07 -0.29 0.00 0.08 -0.37 0.00 -0.24 0.40 11 1 0.00 0.51 0.00 0.00 0.00 0.01 0.00 0.72 0.00 12 1 0.00 0.07 0.29 0.00 -0.08 -0.37 0.00 -0.24 -0.40 19 20 21 A1 B2 B2 Frequencies -- 1202.1231 1317.1347 1348.4286 Red. masses -- 1.1294 3.6737 1.5005 Frc consts -- 0.9616 3.7550 1.6074 IR Inten -- 0.0485 0.0800 0.4043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 0.00 -0.12 -0.15 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 3 6 0.00 0.03 -0.05 0.00 -0.12 0.15 0.00 0.00 -0.03 4 6 0.00 0.02 0.04 0.00 -0.11 -0.12 0.00 0.04 0.12 5 6 0.00 0.00 0.02 0.00 0.31 0.00 0.00 0.04 0.00 6 6 0.00 -0.02 0.04 0.00 -0.11 0.12 0.00 0.04 -0.12 7 1 0.00 -0.24 0.42 0.00 -0.17 0.21 0.00 -0.31 0.48 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.24 0.42 0.00 -0.17 -0.21 0.00 -0.31 -0.48 10 1 0.00 0.25 -0.44 0.00 0.24 -0.48 0.00 0.13 -0.27 11 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.35 0.00 12 1 0.00 -0.25 -0.44 0.00 0.24 0.48 0.00 0.13 0.27 22 23 24 B2 A1 A1 Frequencies -- 1496.1201 1528.2179 1662.6431 Red. masses -- 2.2744 2.2182 5.8601 Frc consts -- 2.9996 3.0523 9.5446 IR Inten -- 6.3933 45.3721 27.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.15 0.00 0.11 0.09 0.00 0.09 0.31 2 6 0.00 0.15 0.00 0.00 0.00 -0.10 0.00 0.00 -0.16 3 6 0.00 -0.01 -0.15 0.00 -0.11 0.09 0.00 -0.09 0.31 4 6 0.00 -0.06 0.10 0.00 0.11 0.10 0.00 -0.08 -0.29 5 6 0.00 0.15 0.00 0.00 0.00 -0.13 0.00 0.00 0.16 6 6 0.00 -0.06 -0.10 0.00 -0.11 0.10 0.00 0.08 -0.29 7 1 0.00 -0.20 0.11 0.00 0.18 -0.43 0.00 -0.25 0.23 8 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.20 -0.11 0.00 -0.18 -0.43 0.00 0.25 0.23 10 1 0.00 -0.29 0.29 0.00 0.18 -0.44 0.00 0.26 -0.28 11 1 0.00 -0.66 0.00 0.00 0.00 -0.12 0.00 0.00 -0.19 12 1 0.00 -0.29 -0.29 0.00 -0.18 -0.44 0.00 -0.26 -0.28 25 26 27 B2 A1 B2 Frequencies -- 1666.1139 3187.3624 3195.7279 Red. masses -- 6.3417 1.0866 1.0907 Frc consts -- 10.3720 6.5038 6.5631 IR Inten -- 2.0427 0.0163 4.2311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 -0.09 0.00 0.04 -0.02 0.00 0.05 -0.03 2 6 0.00 0.39 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.00 -0.22 0.09 0.00 -0.04 -0.02 0.00 0.05 0.03 4 6 0.00 0.21 0.10 0.00 0.01 0.00 0.00 -0.02 0.01 5 6 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.21 -0.10 0.00 -0.01 0.00 0.00 -0.02 -0.01 7 1 0.00 0.01 0.28 0.00 0.12 0.07 0.00 0.17 0.10 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.28 0.00 -0.12 0.07 0.00 0.17 -0.10 10 1 0.00 -0.05 -0.26 0.00 0.47 0.27 0.00 -0.59 -0.34 11 1 0.00 -0.47 0.00 0.00 0.00 -0.60 0.00 0.01 0.00 12 1 0.00 -0.05 0.26 0.00 -0.47 0.27 0.00 -0.59 0.34 28 29 30 A1 B2 A1 Frequencies -- 3207.3803 3218.2209 3219.9310 Red. masses -- 1.0952 1.0948 1.0968 Frc consts -- 6.6378 6.6808 6.6999 IR Inten -- 4.5421 0.4486 0.6706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 4 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 0.00 -0.24 -0.14 0.00 0.58 0.34 0.00 0.54 0.32 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.24 -0.14 0.00 0.58 -0.34 0.00 -0.54 0.32 10 1 0.00 -0.31 -0.17 0.00 0.17 0.10 0.00 -0.24 -0.14 11 1 0.00 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 -0.21 12 1 0.00 0.31 -0.17 0.00 0.17 -0.10 0.00 0.24 -0.14 ------------------- - 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 17 and mass 34.96885 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: 112.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.727211142.606111457.33332 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27520 0.07580 0.05943 Rotational constants (GHZ): 5.73430 1.57950 1.23839 Zero-point vibrational energy 240639.2 (Joules/Mol) 57.51415 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.10 428.82 605.44 609.40 703.88 (Kelvin) 902.55 1032.36 1041.17 1111.24 1237.53 1354.94 1434.79 1464.95 1472.99 1524.46 1595.06 1623.79 1697.98 1729.58 1895.06 1940.09 2152.58 2198.76 2392.17 2397.16 4585.90 4597.93 4614.70 4630.30 4632.76 Zero-point correction= 0.091655 (Hartree/Particle) Thermal correction to Energy= 0.097092 Thermal correction to Enthalpy= 0.098036 Thermal correction to Gibbs Free Energy= 0.062578 Sum of electronic and zero-point Energies= -691.718013 Sum of electronic and thermal Energies= -691.712576 Sum of electronic and thermal Enthalpies= -691.711632 Sum of electronic and thermal Free Energies= -691.747090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.926 20.713 74.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.056 Rotational 0.889 2.981 26.374 Vibrational 59.149 14.752 8.199 Vibration 1 0.634 1.851 2.209 Vibration 2 0.691 1.677 1.428 Vibration 3 0.783 1.425 0.889 Vibration 4 0.786 1.419 0.880 Vibration 5 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.164531D-28 -28.783753 -66.277041 Total V=0 0.236791D+14 13.374365 30.795614 Vib (Bot) 0.272525D-41 -41.564593 -95.706012 Vib (Bot) 1 0.104223D+01 0.017964 0.041363 Vib (Bot) 2 0.638785D+00 -0.194645 -0.448187 Vib (Bot) 3 0.417021D+00 -0.379843 -0.874620 Vib (Bot) 4 0.413430D+00 -0.383598 -0.883267 Vib (Bot) 5 0.339148D+00 -0.469611 -1.081319 Vib (V=0) 0.392216D+01 0.593525 1.366642 Vib (V=0) 1 0.165596D+01 0.219050 0.504381 Vib (V=0) 2 0.131120D+01 0.117669 0.270943 Vib (V=0) 3 0.115108D+01 0.061106 0.140701 Vib (V=0) 4 0.114879D+01 0.060239 0.138706 Vib (V=0) 5 0.110417D+01 0.043036 0.099094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465939D+08 7.668329 17.656979 Rotational 0.129572D+06 5.112511 11.771992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062536 0.000000000 0.000059784 2 6 0.000189548 0.000000000 -0.000109503 3 6 -0.000020552 0.000000000 -0.000084039 4 6 -0.000044857 0.000000000 -0.000056915 5 6 -0.000377640 0.000000000 0.000218165 6 6 0.000026897 0.000000000 0.000067290 7 1 0.000021159 0.000000000 -0.000058618 8 17 0.000264520 0.000000000 -0.000152815 9 1 0.000061350 0.000000000 0.000010952 10 1 -0.000042509 0.000000000 0.000058881 11 1 -0.000068209 0.000000000 0.000039405 12 1 -0.000072243 0.000000000 0.000007412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377640 RMS 0.000102935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305488 RMS 0.000054488 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 --- 0.01735 0.01752 0.01878 0.02347 0.02467 Eigenvalues --- 0.02687 0.02939 0.02955 0.03274 0.10825 Eigenvalues --- 0.11216 0.11494 0.12273 0.12509 0.16766 Eigenvalues --- 0.18066 0.19410 0.19884 0.27090 0.28133 Eigenvalues --- 0.35941 0.36007 0.36217 0.36441 0.36588 Eigenvalues --- 0.43090 0.43302 0.48561 0.48565 0.53272 Angle between quadratic step and forces= 22.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028469 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.00008 0.00000 -0.00017 -0.00017 2.62385 R2 2.62348 -0.00003 0.00000 -0.00003 -0.00003 2.62345 R3 2.04564 0.00006 0.00000 0.00016 0.00016 2.04579 R4 2.62402 -0.00008 0.00000 -0.00017 -0.00017 2.62385 R5 2.04478 0.00008 0.00000 0.00024 0.00024 2.04502 R6 2.62348 -0.00003 0.00000 -0.00003 -0.00003 2.62345 R7 2.04564 0.00006 0.00000 0.00016 0.00016 2.04579 R8 2.61806 -0.00006 0.00000 -0.00019 -0.00019 2.61788 R9 2.04391 0.00006 0.00000 0.00015 0.00015 2.04405 R10 2.61806 -0.00006 0.00000 -0.00019 -0.00019 2.61788 R11 3.29677 0.00031 0.00000 0.00144 0.00144 3.29821 R12 2.04391 0.00006 0.00000 0.00015 0.00015 2.04405 A1 2.10155 -0.00002 0.00000 -0.00016 -0.00016 2.10139 A2 2.09796 -0.00003 0.00000 -0.00031 -0.00031 2.09765 A3 2.08368 0.00006 0.00000 0.00048 0.00048 2.08415 A4 2.09062 0.00006 0.00000 0.00039 0.00039 2.09101 A5 2.09628 -0.00003 0.00000 -0.00020 -0.00020 2.09609 A6 2.09628 -0.00003 0.00000 -0.00020 -0.00020 2.09609 A7 2.10155 -0.00002 0.00000 -0.00016 -0.00016 2.10139 A8 2.09796 -0.00003 0.00000 -0.00031 -0.00031 2.09765 A9 2.08368 0.00006 0.00000 0.00048 0.00048 2.08415 A10 2.07638 -0.00003 0.00000 -0.00031 -0.00031 2.07607 A11 2.11504 0.00004 0.00000 0.00037 0.00037 2.11541 A12 2.09177 0.00000 0.00000 -0.00006 -0.00006 2.09171 A13 2.11989 0.00005 0.00000 0.00056 0.00056 2.12045 A14 2.08165 -0.00003 0.00000 -0.00028 -0.00028 2.08137 A15 2.08165 -0.00003 0.00000 -0.00028 -0.00028 2.08137 A16 2.07638 -0.00003 0.00000 -0.00031 -0.00031 2.07607 A17 2.11504 0.00004 0.00000 0.00037 0.00037 2.11541 A18 2.09177 0.00000 0.00000 -0.00006 -0.00006 2.09171 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 0.000305 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.783080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3886 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0821 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3854 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0816 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3854 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7446 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0816 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.4101 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2041 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3858 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 119.7838 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 120.1081 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4101 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2041 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3858 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 118.9676 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.1827 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.8497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4608 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.2696 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2696 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9676 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1827 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.8497 -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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Job cpu time: 0 days 0 hours 19 minutes 24.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:48:49 2017.