Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146411/Gau-2717315.inp" -scrdir="/scratch/webmo-1704971/146411/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717316. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; -------------------- C6H5Cl 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 1 B5 2 A4 3 D3 0 Cl 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 119.99999 A3 120. A4 120. A5 120. A6 120. A7 119.99999 A8 120. A9 119.99999 A10 119.99999 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) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 17 0 1.233653 0.000000 -2.622250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 Cl 2.897947 4.230613 4.759000 4.230613 2.897947 8 H 3.454535 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454535 2.184034 1.090000 2.184034 10 H 3.454535 2.184034 1.090000 2.184034 3.454535 11 H 2.184034 1.090000 2.184034 3.454535 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454535 6 7 8 9 10 6 C 0.000000 7 Cl 1.910000 0.000000 8 H 2.184034 3.009485 0.000000 9 H 3.454536 5.081949 2.514500 0.000000 10 H 3.939000 5.849000 4.355242 2.514500 0.000000 11 H 3.454536 5.081949 5.029000 4.355242 2.514500 12 H 2.184034 3.009485 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 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 -1.233653 -0.221750 2 6 0 -0.000000 -1.233653 -1.646250 3 6 0 0.000000 -0.000000 -2.358500 4 6 0 0.000000 1.233653 -1.646250 5 6 0 0.000000 1.233653 -0.221750 6 6 0 0.000000 0.000000 0.490500 7 17 0 0.000000 0.000000 2.400500 8 1 0 0.000000 2.177621 0.323250 9 1 0 0.000000 2.177621 -2.191250 10 1 0 0.000000 -0.000000 -3.448500 11 1 0 -0.000000 -2.177621 -2.191250 12 1 0 -0.000000 -2.177621 0.323250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832523 1.4099343 1.1215460 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 303.9154202063 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= 4.14D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (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(RB3LYP) = -691.927968070 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0041 ********************************************************************** 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) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55635 -10.26256 -10.20801 -10.20799 -10.20517 Alpha occ. eigenvalues -- -10.20514 -10.20161 -9.46810 -7.23308 -7.22302 Alpha occ. eigenvalues -- -7.22288 -0.87536 -0.82524 -0.76389 -0.74486 Alpha occ. eigenvalues -- -0.62612 -0.61076 -0.53008 -0.47929 -0.47138 Alpha occ. eigenvalues -- -0.44319 -0.43216 -0.39129 -0.37341 -0.37216 Alpha occ. eigenvalues -- -0.33219 -0.31777 -0.27392 -0.26237 Alpha virt. eigenvalues -- -0.04048 -0.04035 -0.03376 0.00224 0.01770 Alpha virt. eigenvalues -- 0.02154 0.04237 0.04550 0.05373 0.05712 Alpha virt. eigenvalues -- 0.07651 0.07934 0.08321 0.08579 0.10472 Alpha virt. eigenvalues -- 0.11552 0.12177 0.12628 0.12667 0.13065 Alpha virt. eigenvalues -- 0.13793 0.15246 0.16077 0.16525 0.17166 Alpha virt. eigenvalues -- 0.18448 0.19038 0.19057 0.19552 0.20853 Alpha virt. eigenvalues -- 0.20982 0.21790 0.22257 0.23341 0.24886 Alpha virt. eigenvalues -- 0.26658 0.27476 0.28013 0.28170 0.29455 Alpha virt. eigenvalues -- 0.29877 0.38251 0.40110 0.42750 0.43105 Alpha virt. eigenvalues -- 0.45636 0.45687 0.46102 0.46785 0.48474 Alpha virt. eigenvalues -- 0.49324 0.49974 0.50277 0.50339 0.52345 Alpha virt. eigenvalues -- 0.52624 0.53689 0.55194 0.57086 0.59502 Alpha virt. eigenvalues -- 0.59766 0.61987 0.62514 0.62546 0.63339 Alpha virt. eigenvalues -- 0.63365 0.66052 0.66184 0.68859 0.73021 Alpha virt. eigenvalues -- 0.73588 0.74847 0.75127 0.75684 0.77654 Alpha virt. eigenvalues -- 0.77793 0.79237 0.80354 0.80899 0.81515 Alpha virt. eigenvalues -- 0.81642 0.87031 0.89728 0.92443 0.97208 Alpha virt. eigenvalues -- 0.98675 1.09715 1.11033 1.11877 1.17445 Alpha virt. eigenvalues -- 1.18240 1.19864 1.20445 1.22961 1.26970 Alpha virt. eigenvalues -- 1.28022 1.28022 1.28925 1.29612 1.31383 Alpha virt. eigenvalues -- 1.31411 1.46807 1.49219 1.49699 1.50510 Alpha virt. eigenvalues -- 1.52755 1.53738 1.55348 1.63550 1.63550 Alpha virt. eigenvalues -- 1.64237 1.74691 1.85062 1.88632 1.95257 Alpha virt. eigenvalues -- 2.01726 2.11997 2.17811 2.27385 2.27962 Alpha virt. eigenvalues -- 2.28737 2.33088 2.36074 2.38004 2.43843 Alpha virt. eigenvalues -- 2.43845 2.46580 2.50659 2.58648 2.58924 Alpha virt. eigenvalues -- 2.59441 2.61422 2.65520 2.72399 2.73602 Alpha virt. eigenvalues -- 2.74558 2.77334 2.78186 2.80009 2.80681 Alpha virt. eigenvalues -- 2.81083 2.81727 2.88179 2.93955 3.05052 Alpha virt. eigenvalues -- 3.05733 3.08266 3.12177 3.13000 3.17976 Alpha virt. eigenvalues -- 3.21964 3.22724 3.29320 3.29568 3.29806 Alpha virt. eigenvalues -- 3.29809 3.32296 3.35086 3.37116 3.45248 Alpha virt. eigenvalues -- 3.45909 3.48732 3.52476 3.53557 3.54127 Alpha virt. eigenvalues -- 3.54215 3.54485 3.57674 3.62338 3.67253 Alpha virt. eigenvalues -- 3.70794 3.71644 3.73679 3.75917 3.80340 Alpha virt. eigenvalues -- 3.82441 3.87146 3.91725 3.91742 3.95200 Alpha virt. eigenvalues -- 4.01566 4.35571 4.43536 4.53901 4.67556 Alpha virt. eigenvalues -- 4.72015 5.11937 9.82236 23.59087 23.87676 Alpha virt. eigenvalues -- 23.88365 23.96188 23.96688 23.99618 25.84199 Alpha virt. eigenvalues -- 26.15332 27.04834 215.81411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.334918 0.753766 0.209432 -1.204788 -2.607740 -0.605409 2 C 0.753766 5.965628 0.412706 0.226894 -1.204788 -0.354032 3 C 0.209432 0.412706 5.361438 0.412706 0.209432 -0.905874 4 C -1.204788 0.226894 0.412706 5.965628 0.753766 -0.354032 5 C -2.607740 -1.204788 0.209432 0.753766 9.334918 -0.605409 6 C -0.605409 -0.354032 -0.905874 -0.354032 -0.605409 8.452718 7 Cl 0.351361 0.026707 0.053862 0.026707 0.351361 -0.690003 8 H 0.014609 -0.000339 0.016444 -0.055224 0.382969 -0.026371 9 H -0.005288 0.023247 -0.070238 0.432168 -0.075202 0.031347 10 H 0.028847 -0.074645 0.429339 -0.074645 0.028847 -0.002999 11 H -0.075202 0.432168 -0.070238 0.023247 -0.005288 0.031347 12 H 0.382969 -0.055224 0.016444 -0.000339 0.014609 -0.026371 7 8 9 10 11 12 1 C 0.351361 0.014609 -0.005288 0.028847 -0.075202 0.382969 2 C 0.026707 -0.000339 0.023247 -0.074645 0.432168 -0.055224 3 C 0.053862 0.016444 -0.070238 0.429339 -0.070238 0.016444 4 C 0.026707 -0.055224 0.432168 -0.074645 0.023247 -0.000339 5 C 0.351361 0.382969 -0.075202 0.028847 -0.005288 0.014609 6 C -0.690003 -0.026371 0.031347 -0.002999 0.031347 -0.026371 7 Cl 16.963654 -0.006286 -0.000250 0.000357 -0.000250 -0.006286 8 H -0.006286 0.554358 -0.004802 -0.000309 0.000056 -0.000114 9 H -0.000250 -0.004802 0.571692 -0.004275 -0.000354 0.000056 10 H 0.000357 -0.000309 -0.004275 0.577450 -0.004275 -0.000309 11 H -0.000250 0.000056 -0.000354 -0.004275 0.571692 -0.004802 12 H -0.006286 -0.000114 0.000056 -0.000309 -0.004802 0.554358 Mulliken charges: 1 1 C -0.577475 2 C -0.152088 3 C -0.075456 4 C -0.152088 5 C -0.577475 6 C 1.055089 7 Cl -0.070934 8 H 0.125006 9 H 0.101900 10 H 0.096616 11 H 0.101900 12 H 0.125006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.452469 2 C -0.050188 3 C 0.021160 4 C -0.050188 5 C -0.452469 6 C 1.055089 7 Cl -0.070934 Electronic spatial extent (au): = 973.2847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3668 Tot= 2.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4188 YY= -42.3664 ZZ= -46.7087 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2542 YY= 4.7983 ZZ= 0.4559 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -8.0453 XYY= -0.0000 XXY= 0.0000 XXZ= 7.1527 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.3796 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.9221 YYYY= -287.3612 ZZZZ= -876.2274 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -71.1906 XXZZ= -181.6933 YYZZ= -198.7227 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.039154202063D+02 E-N=-2.238425033994D+03 KE= 6.890952086424D+02 Symmetry A1 KE= 5.129769484784D+02 Symmetry A2 KE= 2.229887021779D+00 Symmetry B1 KE= 4.994085226030D+01 Symmetry B2 KE= 1.239475208819D+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 0.015784123 -0.000000000 -0.000020618 2 6 0.026303377 -0.000000000 -0.011724338 3 6 0.000000000 0.000000000 -0.022937151 4 6 -0.026303377 -0.000000000 -0.011724338 5 6 -0.015784123 -0.000000000 -0.000020618 6 6 -0.000000000 0.000000000 0.007120397 7 17 0.000000000 -0.000000000 0.047711611 8 1 -0.005167096 0.000000000 0.002308936 9 1 -0.003939644 0.000000000 -0.003968988 10 1 -0.000000000 -0.000000000 -0.005084839 11 1 0.003939644 0.000000000 -0.003968988 12 1 0.005167096 0.000000000 0.002308936 ------------------------------------------------------------------- Cartesian Forces: Max 0.047711611 RMS 0.011975214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047711611 RMS 0.012820431 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 --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19065 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-2.60541800D-02 EMin= 1.76466850D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05523821 RMS(Int)= 0.00278296 Iteration 2 RMS(Cart)= 0.00256787 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007606 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02970 0.00000 -0.06691 -0.06691 2.62501 R2 2.69191 -0.03642 0.00000 -0.08232 -0.08220 2.60972 R3 2.05980 -0.00563 0.00000 -0.01504 -0.01504 2.04476 R4 2.69191 -0.02863 0.00000 -0.06420 -0.06432 2.62759 R5 2.05980 -0.00540 0.00000 -0.01442 -0.01442 2.04538 R6 2.69191 -0.02863 0.00000 -0.06420 -0.06432 2.62759 R7 2.05980 -0.00508 0.00000 -0.01359 -0.01359 2.04621 R8 2.69191 -0.02970 0.00000 -0.06691 -0.06691 2.62501 R9 2.05980 -0.00540 0.00000 -0.01442 -0.01442 2.04538 R10 2.69191 -0.03642 0.00000 -0.08232 -0.08220 2.60972 R11 2.05980 -0.00563 0.00000 -0.01504 -0.01504 2.04476 R12 3.60938 -0.04771 0.00000 -0.22017 -0.22017 3.38921 A1 2.09440 -0.00700 0.00000 -0.02807 -0.02795 2.06645 A2 2.09439 0.00410 0.00000 0.01727 0.01721 2.11160 A3 2.09440 0.00290 0.00000 0.01080 0.01074 2.10514 A4 2.09440 0.00105 0.00000 0.00573 0.00561 2.10001 A5 2.09439 -0.00204 0.00000 -0.01099 -0.01093 2.08347 A6 2.09440 0.00098 0.00000 0.00526 0.00532 2.09971 A7 2.09439 -0.00059 0.00000 -0.00039 -0.00063 2.09377 A8 2.09440 0.00029 0.00000 0.00020 0.00031 2.09471 A9 2.09440 0.00029 0.00000 0.00020 0.00031 2.09471 A10 2.09440 0.00105 0.00000 0.00573 0.00561 2.10001 A11 2.09440 0.00098 0.00000 0.00526 0.00532 2.09971 A12 2.09439 -0.00204 0.00000 -0.01099 -0.01093 2.08347 A13 2.09440 -0.00700 0.00000 -0.02807 -0.02795 2.06645 A14 2.09439 0.00410 0.00000 0.01727 0.01721 2.11160 A15 2.09440 0.00290 0.00000 0.01080 0.01074 2.10514 A16 2.09439 0.01248 0.00000 0.04507 0.04530 2.13970 A17 2.09440 -0.00624 0.00000 -0.02253 -0.02265 2.07174 A18 2.09440 -0.00624 0.00000 -0.02253 -0.02265 2.07174 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 0.047712 0.000450 NO RMS Force 0.012820 0.000300 NO Maximum Displacement 0.323967 0.001800 NO RMS Displacement 0.057336 0.001200 NO Predicted change in Energy=-1.414890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022337 0.000000 0.005915 2 6 0 0.029697 0.000000 1.394989 3 6 0 1.233653 0.000000 2.090599 4 6 0 2.437609 0.000000 1.394989 5 6 0 2.444969 0.000000 0.005915 6 6 0 1.233653 -0.000000 -0.657321 7 17 0 1.233653 -0.000000 -2.450814 8 1 0 3.375533 -0.000000 -0.546225 9 1 0 3.378001 0.000000 1.930886 10 1 0 1.233653 0.000000 3.173408 11 1 0 -0.910695 0.000000 1.930886 12 1 0 -0.908227 -0.000000 -0.546225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389093 0.000000 3 C 2.411056 1.390462 0.000000 4 C 2.786228 2.407913 1.390462 0.000000 5 C 2.422631 2.786228 2.411056 1.389093 0.000000 6 C 1.381002 2.379387 2.747919 2.379387 1.381002 7 Cl 2.739125 4.029852 4.541413 4.029852 2.739125 8 H 3.398350 3.868195 3.397130 2.155925 1.082039 9 H 3.868590 3.390918 2.150287 1.082369 2.139173 10 H 3.391208 2.147623 1.082809 2.147623 3.391208 11 H 2.139173 1.082369 2.150287 3.390918 3.868590 12 H 1.082039 2.155925 3.397130 3.868195 3.398350 6 7 8 9 10 6 C 0.000000 7 Cl 1.793494 0.000000 8 H 2.144759 2.866201 0.000000 9 H 3.361107 4.878270 2.477112 0.000000 10 H 3.830728 5.624222 4.292239 2.478324 0.000000 11 H 3.361107 4.878270 4.950538 4.288696 2.478324 12 H 2.144759 2.866201 4.283760 4.950538 4.292239 11 12 11 H 0.000000 12 H 2.477112 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 -1.211316 -0.183684 2 6 0 0.000000 -1.203956 -1.572758 3 6 0 -0.000000 0.000000 -2.268368 4 6 0 0.000000 1.203956 -1.572758 5 6 0 0.000000 1.211316 -0.183684 6 6 0 0.000000 -0.000000 0.479552 7 17 0 0.000000 -0.000000 2.273045 8 1 0 -0.000000 2.141880 0.368456 9 1 0 -0.000000 2.144348 -2.108655 10 1 0 -0.000000 0.000000 -3.351176 11 1 0 -0.000000 -2.144348 -2.108655 12 1 0 -0.000000 -2.141880 0.368456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7092952 1.5541037 1.2215819 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 314.8604412208 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= 3.31D-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-1704971/146411/Gau-2717316.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) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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(RB3LYP) = -691.942193362 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0030 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 -0.003362759 -0.000000000 0.001209972 2 6 -0.000046154 -0.000000000 0.001578873 3 6 -0.000000000 0.000000000 0.001702963 4 6 0.000046154 -0.000000000 0.001578873 5 6 0.003362759 -0.000000000 0.001209972 6 6 -0.000000000 0.000000000 -0.019296686 7 17 -0.000000000 -0.000000000 0.011137593 8 1 -0.000580925 0.000000000 -0.000202718 9 1 0.000471699 0.000000000 0.000539316 10 1 -0.000000000 -0.000000000 0.000205244 11 1 -0.000471699 0.000000000 0.000539316 12 1 0.000580925 0.000000000 -0.000202718 ------------------------------------------------------------------- Cartesian Forces: Max 0.019296686 RMS 0.003842990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011137593 RMS 0.001926783 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.42D-02 DEPred=-1.41D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.8024D-01 Trust test= 1.01D+00 RLast= 2.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16980 Eigenvalues --- 0.21995 0.22000 0.24019 0.25000 0.34792 Eigenvalues --- 0.34813 0.34813 0.34813 0.34869 0.38311 Eigenvalues --- 0.38425 0.41782 0.41790 0.41790 0.48384 RFO step: Lambda=-8.47300187D-04 EMin= 1.76466850D-02 Quartic linear search produced a step of 0.03163. Iteration 1 RMS(Cart)= 0.00662650 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 ClnCor: largest displacement from symmetrization is 5.77D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 0.00307 -0.00212 0.00824 0.00612 2.63113 R2 2.60972 0.00440 -0.00260 0.01195 0.00936 2.61908 R3 2.04476 -0.00040 -0.00048 -0.00100 -0.00148 2.04328 R4 2.62759 0.00093 -0.00203 0.00264 0.00059 2.62818 R5 2.04538 0.00068 -0.00046 0.00216 0.00171 2.04709 R6 2.62759 0.00093 -0.00203 0.00264 0.00059 2.62818 R7 2.04621 0.00021 -0.00043 0.00076 0.00033 2.04654 R8 2.62501 0.00307 -0.00212 0.00824 0.00612 2.63113 R9 2.04538 0.00068 -0.00046 0.00216 0.00171 2.04709 R10 2.60972 0.00440 -0.00260 0.01195 0.00936 2.61908 R11 2.04476 -0.00040 -0.00048 -0.00100 -0.00148 2.04328 R12 3.38921 -0.01114 -0.00696 -0.05620 -0.06316 3.32605 A1 2.06645 0.00083 -0.00088 0.00461 0.00374 2.07019 A2 2.11160 0.00007 0.00054 0.00072 0.00126 2.11286 A3 2.10514 -0.00090 0.00034 -0.00533 -0.00499 2.10014 A4 2.10001 0.00064 0.00018 0.00211 0.00228 2.10229 A5 2.08347 -0.00008 -0.00035 0.00065 0.00031 2.08377 A6 2.09971 -0.00056 0.00017 -0.00276 -0.00258 2.09713 A7 2.09377 -0.00019 -0.00002 -0.00224 -0.00228 2.09149 A8 2.09471 0.00009 0.00001 0.00112 0.00114 2.09585 A9 2.09471 0.00009 0.00001 0.00112 0.00114 2.09585 A10 2.10001 0.00064 0.00018 0.00211 0.00228 2.10229 A11 2.09971 -0.00056 0.00017 -0.00276 -0.00258 2.09713 A12 2.08347 -0.00008 -0.00035 0.00065 0.00031 2.08377 A13 2.06645 0.00083 -0.00088 0.00461 0.00374 2.07019 A14 2.11160 0.00007 0.00054 0.00072 0.00126 2.11286 A15 2.10514 -0.00090 0.00034 -0.00533 -0.00499 2.10014 A16 2.13970 -0.00275 0.00143 -0.01121 -0.00976 2.12994 A17 2.07174 0.00138 -0.00072 0.00561 0.00488 2.07662 A18 2.07174 0.00138 -0.00072 0.00561 0.00488 2.07662 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 0.011138 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.040604 0.001800 NO RMS Displacement 0.006626 0.001200 NO Predicted change in Energy=-4.557971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021254 -0.000000 0.002280 2 6 0 0.030218 0.000000 1.394583 3 6 0 1.233653 0.000000 2.091719 4 6 0 2.437088 0.000000 1.394583 5 6 0 2.446052 0.000000 0.002280 6 6 0 1.233653 -0.000000 -0.669259 7 17 0 1.233653 -0.000000 -2.429328 8 1 0 3.375881 0.000000 -0.549568 9 1 0 3.377488 0.000000 1.932287 10 1 0 1.233653 0.000000 3.174703 11 1 0 -0.910182 -0.000000 1.932287 12 1 0 -0.908575 -0.000000 -0.549568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392332 0.000000 3 C 2.415713 1.390775 0.000000 4 C 2.788326 2.406870 1.390775 0.000000 5 C 2.424799 2.788326 2.415713 1.392332 0.000000 6 C 1.385957 2.389080 2.760979 2.389080 1.385957 7 Cl 2.717099 4.008809 4.521047 4.008809 2.717099 8 H 3.399715 3.869520 3.400814 2.158948 1.081257 9 H 3.871593 3.390183 2.149755 1.083272 2.143012 10 H 3.396200 2.148740 1.082983 2.148740 3.396200 11 H 2.143012 1.083272 2.149755 3.390183 3.871593 12 H 1.081257 2.158948 3.400814 3.869520 3.399715 6 7 8 9 10 6 C 0.000000 7 Cl 1.760068 0.000000 8 H 2.145569 2.850024 0.000000 9 H 3.371064 4.860011 2.481856 0.000000 10 H 3.843962 5.604030 4.296432 2.477827 0.000000 11 H 3.371064 4.860011 4.952771 4.287670 2.477827 12 H 2.145569 2.850024 4.284455 4.952771 4.296432 11 12 11 H 0.000000 12 H 2.481856 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 -1.212399 -0.175751 2 6 0 0.000000 -1.203435 -1.568054 3 6 0 0.000000 0.000000 -2.265190 4 6 0 0.000000 1.203435 -1.568054 5 6 0 0.000000 1.212399 -0.175751 6 6 0 0.000000 0.000000 0.495788 7 17 0 0.000000 0.000000 2.255857 8 1 0 -0.000000 2.142228 0.376097 9 1 0 -0.000000 2.143835 -2.105758 10 1 0 0.000000 0.000000 -3.348173 11 1 0 -0.000000 -2.143835 -2.105758 12 1 0 -0.000000 -2.142228 0.376097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7072648 1.5693289 1.2308748 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 315.6612208456 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= 3.35D-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-1704971/146411/Gau-2717316.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) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (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) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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(RB3LYP) = -691.942668378 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0030 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 0.000071763 -0.000000000 0.003418639 2 6 -0.000662953 -0.000000000 -0.000735216 3 6 -0.000000000 0.000000000 0.000350037 4 6 0.000662953 -0.000000000 -0.000735216 5 6 -0.000071763 -0.000000000 0.003418639 6 6 0.000000000 0.000000000 -0.004737269 7 17 0.000000000 -0.000000000 -0.000596545 8 1 0.000106912 0.000000000 -0.000223029 9 1 0.000101265 0.000000000 0.000015750 10 1 0.000000000 -0.000000000 0.000031486 11 1 -0.000101265 0.000000000 0.000015750 12 1 -0.000106912 0.000000000 -0.000223029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004737269 RMS 0.001159610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304897 RMS 0.000607572 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.75D-04 DEPred=-4.56D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 8.4853D-01 2.0139D-01 Trust test= 1.04D+00 RLast= 6.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15541 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16627 Eigenvalues --- 0.22000 0.22006 0.25000 0.26607 0.34809 Eigenvalues --- 0.34813 0.34813 0.34844 0.34874 0.38025 Eigenvalues --- 0.38303 0.41790 0.41790 0.42745 0.45800 RFO step: Lambda=-6.72569226D-05 EMin= 1.76466850D-02 Quartic linear search produced a step of 0.04245. Iteration 1 RMS(Cart)= 0.00218323 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 ClnCor: largest displacement from symmetrization is 5.75D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 -0.00053 0.00026 -0.00166 -0.00140 2.62973 R2 2.61908 0.00182 0.00040 0.00409 0.00449 2.62357 R3 2.04328 0.00021 -0.00006 0.00049 0.00043 2.04371 R4 2.62818 0.00026 0.00003 0.00016 0.00018 2.62836 R5 2.04709 0.00010 0.00007 0.00020 0.00027 2.04736 R6 2.62818 0.00026 0.00003 0.00016 0.00018 2.62836 R7 2.04654 0.00003 0.00001 0.00001 0.00002 2.04656 R8 2.63113 -0.00053 0.00026 -0.00166 -0.00140 2.62973 R9 2.04709 0.00010 0.00007 0.00020 0.00027 2.04736 R10 2.61908 0.00182 0.00040 0.00409 0.00449 2.62357 R11 2.04328 0.00021 -0.00006 0.00049 0.00043 2.04371 R12 3.32605 0.00060 -0.00268 0.00092 -0.00176 3.32429 A1 2.07019 0.00116 0.00016 0.00513 0.00529 2.07548 A2 2.11286 -0.00044 0.00005 -0.00162 -0.00157 2.11128 A3 2.10014 -0.00072 -0.00021 -0.00351 -0.00372 2.09642 A4 2.10229 0.00004 0.00010 -0.00010 -0.00001 2.10228 A5 2.08377 -0.00006 0.00001 -0.00025 -0.00023 2.08354 A6 2.09713 0.00002 -0.00011 0.00035 0.00024 2.09737 A7 2.09149 -0.00010 -0.00010 -0.00102 -0.00112 2.09037 A8 2.09585 0.00005 0.00005 0.00051 0.00056 2.09641 A9 2.09585 0.00005 0.00005 0.00051 0.00056 2.09641 A10 2.10229 0.00004 0.00010 -0.00010 -0.00001 2.10228 A11 2.09713 0.00002 -0.00011 0.00035 0.00024 2.09737 A12 2.08377 -0.00006 0.00001 -0.00025 -0.00023 2.08354 A13 2.07019 0.00116 0.00016 0.00513 0.00529 2.07548 A14 2.11286 -0.00044 0.00005 -0.00162 -0.00157 2.11128 A15 2.10014 -0.00072 -0.00021 -0.00351 -0.00372 2.09642 A16 2.12994 -0.00230 -0.00041 -0.00904 -0.00944 2.12049 A17 2.07662 0.00115 0.00021 0.00452 0.00472 2.08135 A18 2.07662 0.00115 0.00021 0.00452 0.00472 2.08135 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 0.002305 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.010555 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-3.464578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022364 -0.000000 0.003573 2 6 0 0.030529 0.000000 1.395141 3 6 0 1.233653 0.000000 2.093000 4 6 0 2.436777 0.000000 1.395141 5 6 0 2.444942 0.000000 0.003573 6 6 0 1.233653 0.000000 -0.674845 7 17 0 1.233653 -0.000000 -2.433983 8 1 0 3.375516 0.000000 -0.547458 9 1 0 3.377734 0.000000 1.932161 10 1 0 1.233653 0.000000 3.175993 11 1 0 -0.910428 -0.000000 1.932161 12 1 0 -0.908210 -0.000000 -0.547458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.415145 1.390868 0.000000 4 C 2.786727 2.406248 1.390868 0.000000 5 C 2.422577 2.786727 2.415145 1.391591 0.000000 6 C 1.388334 2.394232 2.767845 2.394232 1.388334 7 Cl 2.721929 4.013688 4.526982 4.013688 2.721929 8 H 3.398126 3.868155 3.399940 2.157526 1.081482 9 H 3.870136 3.390010 2.150105 1.083416 2.142324 10 H 3.395802 2.149173 1.082993 2.149173 3.395802 11 H 2.142324 1.083416 2.150105 3.390010 3.870136 12 H 1.081482 2.157526 3.399940 3.868155 3.398126 6 7 8 9 10 6 C 0.000000 7 Cl 1.759138 0.000000 8 H 2.145648 2.854217 0.000000 9 H 3.375435 4.864184 2.479619 0.000000 10 H 3.850838 5.609976 4.295540 2.478750 0.000000 11 H 3.375435 4.864184 4.951547 4.288161 2.478750 12 H 2.145648 2.854217 4.283726 4.951547 4.295540 11 12 11 H 0.000000 12 H 2.479619 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 -1.211289 -0.178380 2 6 0 0.000000 -1.203124 -1.569948 3 6 0 0.000000 -0.000000 -2.267807 4 6 0 0.000000 1.203124 -1.569948 5 6 0 0.000000 1.211289 -0.178380 6 6 0 -0.000000 0.000000 0.500038 7 17 0 -0.000000 0.000000 2.259176 8 1 0 -0.000000 2.141863 0.372651 9 1 0 -0.000000 2.144081 -2.106968 10 1 0 0.000000 -0.000000 -3.350800 11 1 0 -0.000000 -2.144081 -2.106968 12 1 0 -0.000000 -2.141863 0.372651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7126584 1.5649433 1.2284248 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 315.4783896475 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= 3.32D-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-1704971/146411/Gau-2717316.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) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (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) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (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(RB3LYP) = -691.942707888 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0030 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 0.000433237 -0.000000000 0.000708968 2 6 -0.000256513 -0.000000000 -0.000341711 3 6 0.000000000 0.000000000 0.000207832 4 6 0.000256513 -0.000000000 -0.000341711 5 6 -0.000433237 -0.000000000 0.000708968 6 6 -0.000000000 0.000000000 -0.000565913 7 17 -0.000000000 -0.000000000 -0.000031936 8 1 0.000165955 0.000000000 -0.000110185 9 1 0.000014424 0.000000000 -0.000071747 10 1 0.000000000 -0.000000000 0.000019368 11 1 -0.000014424 0.000000000 -0.000071747 12 1 -0.000165955 0.000000000 -0.000110185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708968 RMS 0.000247247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314581 RMS 0.000114836 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= -3.95D-05 DEPred=-3.46D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9519D-02 Trust test= 1.14D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.14336 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16344 Eigenvalues --- 0.21996 0.22000 0.24356 0.25000 0.34766 Eigenvalues --- 0.34813 0.34813 0.34819 0.34870 0.38291 Eigenvalues --- 0.39575 0.41116 0.41790 0.41790 0.49735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.10654112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20735 -0.20735 Iteration 1 RMS(Cart)= 0.00053851 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 3.42D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 -0.00030 -0.00029 -0.00053 -0.00082 2.62891 R2 2.62357 0.00003 0.00093 -0.00073 0.00020 2.62377 R3 2.04371 0.00020 0.00009 0.00056 0.00065 2.04435 R4 2.62836 0.00018 0.00004 0.00048 0.00051 2.62887 R5 2.04736 -0.00002 0.00006 -0.00011 -0.00006 2.04730 R6 2.62836 0.00018 0.00004 0.00048 0.00051 2.62887 R7 2.04656 0.00002 0.00000 0.00006 0.00006 2.04662 R8 2.62973 -0.00030 -0.00029 -0.00053 -0.00082 2.62891 R9 2.04736 -0.00002 0.00006 -0.00011 -0.00006 2.04730 R10 2.62357 0.00003 0.00093 -0.00073 0.00020 2.62377 R11 2.04371 0.00020 0.00009 0.00056 0.00065 2.04435 R12 3.32429 0.00003 -0.00036 -0.00042 -0.00079 3.32350 A1 2.07548 0.00025 0.00110 0.00025 0.00135 2.07683 A2 2.11128 -0.00012 -0.00033 -0.00021 -0.00054 2.11075 A3 2.09642 -0.00014 -0.00077 -0.00004 -0.00081 2.09561 A4 2.10228 -0.00003 -0.00000 -0.00009 -0.00009 2.10218 A5 2.08354 -0.00006 -0.00005 -0.00042 -0.00046 2.08308 A6 2.09737 0.00009 0.00005 0.00051 0.00056 2.09793 A7 2.09037 -0.00013 -0.00023 -0.00039 -0.00062 2.08975 A8 2.09641 0.00006 0.00012 0.00019 0.00031 2.09672 A9 2.09641 0.00006 0.00012 0.00019 0.00031 2.09672 A10 2.10228 -0.00003 -0.00000 -0.00009 -0.00009 2.10218 A11 2.09737 0.00009 0.00005 0.00051 0.00056 2.09793 A12 2.08354 -0.00006 -0.00005 -0.00042 -0.00046 2.08308 A13 2.07548 0.00025 0.00110 0.00025 0.00135 2.07683 A14 2.11128 -0.00012 -0.00033 -0.00021 -0.00054 2.11075 A15 2.09642 -0.00014 -0.00077 -0.00004 -0.00081 2.09561 A16 2.12049 -0.00031 -0.00196 0.00007 -0.00189 2.11861 A17 2.08135 0.00016 0.00098 -0.00003 0.00094 2.08229 A18 2.08135 0.00016 0.00098 -0.00003 0.00094 2.08229 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 0.000315 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.553349D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0815 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3909 -DE/DX = 0.0002 ! ! R5 R(2,11) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0002 ! ! R7 R(3,10) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = -0.0003 ! ! R9 R(4,9) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0815 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.7591 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9161 -DE/DX = 0.0003 ! ! A2 A(2,1,12) 120.9677 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 120.1162 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.4516 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.378 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 120.1704 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 119.7692 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.1154 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 120.1154 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.4516 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.1704 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 119.378 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 118.9161 -DE/DX = 0.0003 ! ! A14 A(4,5,8) 120.9677 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 120.1162 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 121.4954 -DE/DX = -0.0003 ! ! A17 A(1,6,7) 119.2523 -DE/DX = 0.0002 ! ! A18 A(5,6,7) 119.2523 -DE/DX = 0.0002 ! ! 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 0.022364 -0.000000 0.003573 2 6 0 0.030529 -0.000000 1.395141 3 6 0 1.233653 0.000000 2.093000 4 6 0 2.436777 0.000000 1.395141 5 6 0 2.444942 0.000000 0.003573 6 6 0 1.233653 0.000000 -0.674845 7 17 0 1.233653 0.000000 -2.433983 8 1 0 3.375516 0.000000 -0.547458 9 1 0 3.377734 0.000000 1.932161 10 1 0 1.233653 0.000000 3.175993 11 1 0 -0.910428 -0.000000 1.932161 12 1 0 -0.908210 -0.000000 -0.547458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.415145 1.390868 0.000000 4 C 2.786727 2.406248 1.390868 0.000000 5 C 2.422577 2.786727 2.415145 1.391591 0.000000 6 C 1.388334 2.394232 2.767845 2.394232 1.388334 7 Cl 2.721929 4.013688 4.526982 4.013688 2.721929 8 H 3.398126 3.868155 3.399940 2.157526 1.081482 9 H 3.870136 3.390010 2.150105 1.083416 2.142324 10 H 3.395802 2.149173 1.082993 2.149173 3.395802 11 H 2.142324 1.083416 2.150105 3.390010 3.870136 12 H 1.081482 2.157526 3.399940 3.868155 3.398126 6 7 8 9 10 6 C 0.000000 7 Cl 1.759138 0.000000 8 H 2.145648 2.854217 0.000000 9 H 3.375435 4.864184 2.479619 0.000000 10 H 3.850838 5.609976 4.295540 2.478750 0.000000 11 H 3.375435 4.864184 4.951547 4.288161 2.478750 12 H 2.145648 2.854217 4.283726 4.951547 4.295540 11 12 11 H 0.000000 12 H 2.479619 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 -1.211289 -0.178380 2 6 0 0.000000 -1.203124 -1.569948 3 6 0 0.000000 -0.000000 -2.267807 4 6 0 0.000000 1.203124 -1.569948 5 6 0 0.000000 1.211289 -0.178380 6 6 0 -0.000000 0.000000 0.500038 7 17 0 -0.000000 0.000000 2.259176 8 1 0 0.000000 2.141863 0.372651 9 1 0 0.000000 2.144081 -2.106968 10 1 0 0.000000 -0.000000 -3.350800 11 1 0 -0.000000 -2.144081 -2.106968 12 1 0 -0.000000 -2.141863 0.372651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7126584 1.5649433 1.2284248 ********************************************************************** 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 (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (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) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (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 -- -101.55561 -10.24267 -10.19197 -10.19194 -10.19102 Alpha occ. eigenvalues -- -10.19098 -10.18717 -9.46990 -7.23435 -7.22487 Alpha occ. eigenvalues -- -7.22453 -0.89924 -0.84442 -0.76884 -0.74400 Alpha occ. eigenvalues -- -0.62947 -0.61059 -0.53610 -0.47981 -0.47593 Alpha occ. eigenvalues -- -0.44371 -0.44028 -0.40503 -0.37241 -0.37148 Alpha occ. eigenvalues -- -0.34150 -0.31884 -0.27450 -0.25682 Alpha virt. eigenvalues -- -0.03124 -0.02953 -0.00380 0.01269 0.01923 Alpha virt. eigenvalues -- 0.02341 0.04727 0.04794 0.05322 0.05651 Alpha virt. eigenvalues -- 0.08084 0.08368 0.08392 0.08648 0.11502 Alpha virt. eigenvalues -- 0.12432 0.12747 0.12951 0.13019 0.13232 Alpha virt. eigenvalues -- 0.14026 0.15398 0.16886 0.16949 0.17634 Alpha virt. eigenvalues -- 0.18764 0.19519 0.19549 0.19884 0.21048 Alpha virt. eigenvalues -- 0.21121 0.22384 0.22537 0.24090 0.25023 Alpha virt. eigenvalues -- 0.26262 0.27595 0.29221 0.29572 0.30935 Alpha virt. eigenvalues -- 0.31492 0.38744 0.40511 0.43605 0.44925 Alpha virt. eigenvalues -- 0.44933 0.45034 0.45271 0.48699 0.49244 Alpha virt. eigenvalues -- 0.50712 0.50777 0.51069 0.51200 0.52523 Alpha virt. eigenvalues -- 0.52800 0.55460 0.56898 0.57806 0.59770 Alpha virt. eigenvalues -- 0.61315 0.63084 0.64200 0.64277 0.64277 Alpha virt. eigenvalues -- 0.64962 0.66692 0.68374 0.69216 0.75072 Alpha virt. eigenvalues -- 0.75566 0.76353 0.76668 0.78703 0.79844 Alpha virt. eigenvalues -- 0.80255 0.80817 0.82040 0.82157 0.83326 Alpha virt. eigenvalues -- 0.83425 0.88557 0.92743 0.94014 0.99654 Alpha virt. eigenvalues -- 1.00496 1.11259 1.12063 1.14137 1.16583 Alpha virt. eigenvalues -- 1.19961 1.22572 1.22823 1.23552 1.29190 Alpha virt. eigenvalues -- 1.30158 1.30284 1.31883 1.32133 1.34272 Alpha virt. eigenvalues -- 1.35560 1.47337 1.49405 1.52621 1.53215 Alpha virt. eigenvalues -- 1.56341 1.56437 1.58517 1.66097 1.68470 Alpha virt. eigenvalues -- 1.69209 1.76780 1.88136 1.88563 1.98119 Alpha virt. eigenvalues -- 2.08652 2.14888 2.20643 2.28865 2.30864 Alpha virt. eigenvalues -- 2.32346 2.36041 2.36787 2.39546 2.47203 Alpha virt. eigenvalues -- 2.48536 2.48782 2.56369 2.58198 2.61534 Alpha virt. eigenvalues -- 2.62618 2.66235 2.71801 2.73070 2.75062 Alpha virt. eigenvalues -- 2.75919 2.80092 2.81287 2.82587 2.83005 Alpha virt. eigenvalues -- 2.84303 2.84558 2.95402 2.99148 3.03665 Alpha virt. eigenvalues -- 3.07895 3.09404 3.11643 3.16179 3.20092 Alpha virt. eigenvalues -- 3.24428 3.25493 3.27290 3.27806 3.28389 Alpha virt. eigenvalues -- 3.34359 3.35959 3.37290 3.39474 3.43245 Alpha virt. eigenvalues -- 3.43582 3.49259 3.55580 3.55644 3.56971 Alpha virt. eigenvalues -- 3.58201 3.58638 3.58828 3.64721 3.72612 Alpha virt. eigenvalues -- 3.73612 3.74630 3.78524 3.80700 3.86865 Alpha virt. eigenvalues -- 3.87463 3.90701 3.91889 3.94509 3.98787 Alpha virt. eigenvalues -- 4.07212 4.43106 4.50819 4.61467 4.76703 Alpha virt. eigenvalues -- 4.81264 5.27382 9.88485 23.58269 23.97893 Alpha virt. eigenvalues -- 23.98277 24.04202 24.04588 24.10831 25.87315 Alpha virt. eigenvalues -- 26.24417 27.31994 215.88394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.060490 0.920647 0.166105 -1.227340 -3.378900 -0.699659 2 C 0.920647 5.920282 0.468999 0.181429 -1.227340 -0.472840 3 C 0.166105 0.468999 5.340741 0.468999 0.166105 -0.908594 4 C -1.227340 0.181429 0.468999 5.920282 0.920647 -0.472840 5 C -3.378900 -1.227340 0.166105 0.920647 10.060490 -0.699659 6 C -0.699659 -0.472840 -0.908594 -0.472840 -0.699659 8.985092 7 Cl 0.385969 0.035416 0.057436 0.035416 0.385969 -0.842278 8 H 0.018461 -0.003317 0.023315 -0.056448 0.401279 -0.045222 9 H -0.005274 0.027394 -0.081583 0.441431 -0.090191 0.044408 10 H 0.036546 -0.085653 0.441372 -0.085653 0.036546 -0.006987 11 H -0.090191 0.441431 -0.081583 0.027394 -0.005274 0.044408 12 H 0.401279 -0.056448 0.023315 -0.003317 0.018461 -0.045222 7 8 9 10 11 12 1 C 0.385969 0.018461 -0.005274 0.036546 -0.090191 0.401279 2 C 0.035416 -0.003317 0.027394 -0.085653 0.441431 -0.056448 3 C 0.057436 0.023315 -0.081583 0.441372 -0.081583 0.023315 4 C 0.035416 -0.056448 0.441431 -0.085653 0.027394 -0.003317 5 C 0.385969 0.401279 -0.090191 0.036546 -0.005274 0.018461 6 C -0.842278 -0.045222 0.044408 -0.006987 0.044408 -0.045222 7 Cl 17.017001 -0.007663 -0.000584 0.000556 -0.000584 -0.007663 8 H -0.007663 0.559507 -0.005162 -0.000389 0.000076 -0.000123 9 H -0.000584 -0.005162 0.584720 -0.005514 -0.000401 0.000076 10 H 0.000556 -0.000389 -0.005514 0.587314 -0.005514 -0.000389 11 H -0.000584 0.000076 -0.000401 -0.005514 0.584720 -0.005162 12 H -0.007663 -0.000123 0.000076 -0.000389 -0.005162 0.559507 Mulliken charges: 1 1 C -0.588133 2 C -0.150001 3 C -0.084627 4 C -0.150001 5 C -0.588133 6 C 1.119393 7 Cl -0.058992 8 H 0.115686 9 H 0.090680 10 H 0.087763 11 H 0.090680 12 H 0.115686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.472447 2 C -0.059322 3 C 0.003135 4 C -0.059322 5 C -0.472447 6 C 1.119393 7 Cl -0.058992 Electronic spatial extent (au): = 900.3419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8280 Tot= 1.8280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6289 YY= -42.6987 ZZ= -46.4480 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7037 YY= 4.2265 ZZ= 0.4772 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.0733 XYY= -0.0000 XXY= -0.0000 XXZ= 6.8568 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.1403 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9680 YYYY= -280.7154 ZZZZ= -797.4201 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.4487 XXZZ= -164.4750 YYZZ= -184.3771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.154783896475D+02 E-N=-2.262228946277D+03 KE= 6.898405505468D+02 Symmetry A1 KE= 5.133861344977D+02 Symmetry A2 KE= 2.244698780305D+00 Symmetry B1 KE= 4.998031807260D+01 Symmetry B2 KE= 1.242293991962D+02 B after Tr= -0.000000 0.000000 -0.088709 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 Cl,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.3915913 B2=1.39086842 B3=1.39086842 B4=1.3915913 B5=1.38833393 B6=1.75913787 B7=1.08148221 B8=1.08341585 B9=1.08299346 B10=1.08341585 B11=1.08148221 A1=120.4515747 A2=119.76916819 A3=120.4515747 A4=118.91614003 A5=119.25229882 A6=120.11620361 A7=119.37798728 A8=120.1154159 A9=119.37798728 A10=120.96765636 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Cl1\BESSELMAN\03-Au g-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5Cl ch lorobenzene\\0,1\C,0.0223644063,0.,0.0035733042\C,0.0305289339,0.,1.39 51406499\C,1.2336529999,0.,2.092999831\C,2.4367770659,0.,1.3951406499\ C,2.4449415934,0.,0.0035733042\C,1.2336529999,0.,-0.6748447451\Cl,1.23 36529999,0.,-2.4339826153\H,3.3755160039,0.,-0.5474575858\H,3.37773365 88,0.,1.9321607596\H,1.2336529999,0.,3.1759932888\H,-0.9104276591,0.,1 .9321607596\H,-0.9082100041,0.,-0.5474575858\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-691.9427079\RMSD=5.136e-09\RMSF=2.472e-04\Dipole=0.,0. ,0.7191928\Quadrupole=3.1423014,-3.4971067,0.3548052,0.,0.,0.\PG=C02V [C2(H1C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:40:05 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/146411/Gau-2717316.chk" -------------------- C6H5Cl chlorobenzene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0223644063,0.,0.0035733042 C,0,0.0305289339,0.,1.3951406499 C,0,1.2336529999,0.,2.092999831 C,0,2.4367770659,0.,1.3951406499 C,0,2.4449415934,0.,0.0035733042 C,0,1.2336529999,0.,-0.6748447451 Cl,0,1.2336529999,0.,-2.4339826153 H,0,3.3755160039,0.,-0.5474575858 H,0,3.3777336588,0.,1.9321607596 H,0,1.2336529999,0.,3.1759932888 H,0,-0.9104276591,0.,1.9321607596 H,0,-0.9082100041,0.,-0.5474575858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3909 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3909 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3916 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.7591 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9161 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.9677 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.1162 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4516 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.378 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1704 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7692 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1154 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.1154 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4516 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.1704 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.378 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.9161 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.9677 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.1162 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4954 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.2523 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.2523 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 EigMax=2.50D+02 EigMin=1.00D-04 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 0.022364 -0.000000 0.003573 2 6 0 0.030529 -0.000000 1.395141 3 6 0 1.233653 0.000000 2.093000 4 6 0 2.436777 0.000000 1.395141 5 6 0 2.444942 0.000000 0.003573 6 6 0 1.233653 0.000000 -0.674845 7 17 0 1.233653 0.000000 -2.433983 8 1 0 3.375516 0.000000 -0.547458 9 1 0 3.377734 0.000000 1.932161 10 1 0 1.233653 -0.000000 3.175993 11 1 0 -0.910428 -0.000000 1.932161 12 1 0 -0.908210 -0.000000 -0.547458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.415145 1.390868 0.000000 4 C 2.786727 2.406248 1.390868 0.000000 5 C 2.422577 2.786727 2.415145 1.391591 0.000000 6 C 1.388334 2.394232 2.767845 2.394232 1.388334 7 Cl 2.721929 4.013688 4.526982 4.013688 2.721929 8 H 3.398126 3.868155 3.399940 2.157526 1.081482 9 H 3.870136 3.390010 2.150105 1.083416 2.142324 10 H 3.395802 2.149173 1.082993 2.149173 3.395802 11 H 2.142324 1.083416 2.150105 3.390010 3.870136 12 H 1.081482 2.157526 3.399940 3.868155 3.398126 6 7 8 9 10 6 C 0.000000 7 Cl 1.759138 0.000000 8 H 2.145648 2.854217 0.000000 9 H 3.375435 4.864184 2.479619 0.000000 10 H 3.850838 5.609976 4.295540 2.478750 0.000000 11 H 3.375435 4.864184 4.951547 4.288161 2.478750 12 H 2.145648 2.854217 4.283726 4.951547 4.295540 11 12 11 H 0.000000 12 H 2.479619 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 -1.211289 -0.178380 2 6 0 -0.000000 -1.203124 -1.569948 3 6 0 -0.000000 -0.000000 -2.267807 4 6 0 0.000000 1.203124 -1.569948 5 6 0 0.000000 1.211289 -0.178380 6 6 0 0.000000 0.000000 0.500038 7 17 0 0.000000 0.000000 2.259176 8 1 0 0.000000 2.141863 0.372651 9 1 0 0.000000 2.144081 -2.106968 10 1 0 -0.000000 -0.000000 -3.350800 11 1 0 -0.000000 -2.144081 -2.106968 12 1 0 -0.000000 -2.141863 0.372651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7126584 1.5649433 1.2284248 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 315.4783896475 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= 3.32D-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-1704971/146411/Gau-2717316.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 (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (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) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (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(RB3LYP) = -691.942707888 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0030 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 0.16267277D+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. CalDSu exits because no D1Ps are significant. 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= 1.30D+02 7.24D+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= 3.16D+01 1.49D+00. 27 vectors produced by pass 2 Test12= 2.13D-14 3.70D-09 XBig12= 7.04D-01 1.58D-01. 27 vectors produced by pass 3 Test12= 2.13D-14 3.70D-09 XBig12= 6.91D-03 1.05D-02. 27 vectors produced by pass 4 Test12= 2.13D-14 3.70D-09 XBig12= 2.72D-05 9.30D-04. 26 vectors produced by pass 5 Test12= 2.13D-14 3.70D-09 XBig12= 7.46D-08 5.82D-05. 18 vectors produced by pass 6 Test12= 2.13D-14 3.70D-09 XBig12= 1.19D-10 1.34D-06. 3 vectors produced by pass 7 Test12= 2.13D-14 3.70D-09 XBig12= 1.97D-13 6.85D-08. 1 vectors produced by pass 8 Test12= 2.13D-14 3.70D-09 XBig12= 5.35D-16 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 183 with 27 vectors. Isotropic polarizability for W= 0.000000 81.44 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) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (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) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (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 -- -101.55561 -10.24267 -10.19197 -10.19194 -10.19102 Alpha occ. eigenvalues -- -10.19098 -10.18717 -9.46990 -7.23435 -7.22487 Alpha occ. eigenvalues -- -7.22453 -0.89924 -0.84442 -0.76884 -0.74400 Alpha occ. eigenvalues -- -0.62947 -0.61059 -0.53610 -0.47981 -0.47593 Alpha occ. eigenvalues -- -0.44371 -0.44028 -0.40503 -0.37241 -0.37148 Alpha occ. eigenvalues -- -0.34150 -0.31884 -0.27450 -0.25682 Alpha virt. eigenvalues -- -0.03124 -0.02953 -0.00380 0.01269 0.01923 Alpha virt. eigenvalues -- 0.02341 0.04727 0.04794 0.05322 0.05651 Alpha virt. eigenvalues -- 0.08084 0.08368 0.08392 0.08648 0.11502 Alpha virt. eigenvalues -- 0.12432 0.12747 0.12951 0.13019 0.13232 Alpha virt. eigenvalues -- 0.14026 0.15398 0.16886 0.16949 0.17634 Alpha virt. eigenvalues -- 0.18764 0.19519 0.19549 0.19884 0.21048 Alpha virt. eigenvalues -- 0.21121 0.22384 0.22537 0.24090 0.25023 Alpha virt. eigenvalues -- 0.26262 0.27595 0.29221 0.29572 0.30935 Alpha virt. eigenvalues -- 0.31492 0.38744 0.40511 0.43605 0.44925 Alpha virt. eigenvalues -- 0.44933 0.45034 0.45271 0.48699 0.49244 Alpha virt. eigenvalues -- 0.50712 0.50777 0.51069 0.51200 0.52523 Alpha virt. eigenvalues -- 0.52800 0.55460 0.56898 0.57806 0.59770 Alpha virt. eigenvalues -- 0.61315 0.63084 0.64200 0.64277 0.64277 Alpha virt. eigenvalues -- 0.64962 0.66692 0.68374 0.69216 0.75072 Alpha virt. eigenvalues -- 0.75566 0.76353 0.76668 0.78703 0.79844 Alpha virt. eigenvalues -- 0.80255 0.80817 0.82040 0.82157 0.83326 Alpha virt. eigenvalues -- 0.83425 0.88557 0.92743 0.94014 0.99654 Alpha virt. eigenvalues -- 1.00496 1.11259 1.12063 1.14137 1.16583 Alpha virt. eigenvalues -- 1.19961 1.22572 1.22823 1.23552 1.29190 Alpha virt. eigenvalues -- 1.30158 1.30284 1.31883 1.32133 1.34272 Alpha virt. eigenvalues -- 1.35560 1.47337 1.49405 1.52621 1.53215 Alpha virt. eigenvalues -- 1.56341 1.56437 1.58517 1.66097 1.68470 Alpha virt. eigenvalues -- 1.69209 1.76780 1.88136 1.88563 1.98119 Alpha virt. eigenvalues -- 2.08652 2.14888 2.20643 2.28865 2.30864 Alpha virt. eigenvalues -- 2.32346 2.36041 2.36787 2.39546 2.47203 Alpha virt. eigenvalues -- 2.48536 2.48782 2.56369 2.58198 2.61534 Alpha virt. eigenvalues -- 2.62618 2.66235 2.71801 2.73070 2.75062 Alpha virt. eigenvalues -- 2.75919 2.80092 2.81287 2.82587 2.83005 Alpha virt. eigenvalues -- 2.84303 2.84558 2.95402 2.99148 3.03665 Alpha virt. eigenvalues -- 3.07895 3.09404 3.11643 3.16179 3.20092 Alpha virt. eigenvalues -- 3.24428 3.25493 3.27290 3.27806 3.28389 Alpha virt. eigenvalues -- 3.34359 3.35959 3.37290 3.39474 3.43245 Alpha virt. eigenvalues -- 3.43582 3.49259 3.55580 3.55644 3.56971 Alpha virt. eigenvalues -- 3.58201 3.58638 3.58828 3.64721 3.72612 Alpha virt. eigenvalues -- 3.73612 3.74630 3.78524 3.80700 3.86865 Alpha virt. eigenvalues -- 3.87463 3.90701 3.91889 3.94509 3.98787 Alpha virt. eigenvalues -- 4.07212 4.43106 4.50819 4.61467 4.76703 Alpha virt. eigenvalues -- 4.81264 5.27382 9.88485 23.58269 23.97893 Alpha virt. eigenvalues -- 23.98277 24.04202 24.04588 24.10831 25.87315 Alpha virt. eigenvalues -- 26.24417 27.31994 215.88394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.060490 0.920647 0.166105 -1.227340 -3.378900 -0.699659 2 C 0.920647 5.920282 0.468999 0.181429 -1.227340 -0.472840 3 C 0.166105 0.468999 5.340741 0.468999 0.166105 -0.908594 4 C -1.227340 0.181429 0.468999 5.920282 0.920647 -0.472840 5 C -3.378900 -1.227340 0.166105 0.920647 10.060490 -0.699659 6 C -0.699659 -0.472840 -0.908594 -0.472840 -0.699659 8.985091 7 Cl 0.385968 0.035416 0.057436 0.035416 0.385968 -0.842278 8 H 0.018461 -0.003317 0.023315 -0.056448 0.401279 -0.045222 9 H -0.005274 0.027394 -0.081583 0.441431 -0.090191 0.044408 10 H 0.036546 -0.085653 0.441372 -0.085653 0.036546 -0.006987 11 H -0.090191 0.441431 -0.081583 0.027394 -0.005274 0.044408 12 H 0.401279 -0.056448 0.023315 -0.003317 0.018461 -0.045222 7 8 9 10 11 12 1 C 0.385968 0.018461 -0.005274 0.036546 -0.090191 0.401279 2 C 0.035416 -0.003317 0.027394 -0.085653 0.441431 -0.056448 3 C 0.057436 0.023315 -0.081583 0.441372 -0.081583 0.023315 4 C 0.035416 -0.056448 0.441431 -0.085653 0.027394 -0.003317 5 C 0.385968 0.401279 -0.090191 0.036546 -0.005274 0.018461 6 C -0.842278 -0.045222 0.044408 -0.006987 0.044408 -0.045222 7 Cl 17.017001 -0.007663 -0.000584 0.000556 -0.000584 -0.007663 8 H -0.007663 0.559507 -0.005162 -0.000389 0.000076 -0.000123 9 H -0.000584 -0.005162 0.584720 -0.005514 -0.000401 0.000076 10 H 0.000556 -0.000389 -0.005514 0.587314 -0.005514 -0.000389 11 H -0.000584 0.000076 -0.000401 -0.005514 0.584720 -0.005162 12 H -0.007663 -0.000123 0.000076 -0.000389 -0.005162 0.559507 Mulliken charges: 1 1 C -0.588133 2 C -0.150001 3 C -0.084627 4 C -0.150001 5 C -0.588133 6 C 1.119393 7 Cl -0.058992 8 H 0.115686 9 H 0.090680 10 H 0.087763 11 H 0.090680 12 H 0.115686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.472447 2 C -0.059322 3 C 0.003135 4 C -0.059322 5 C -0.472447 6 C 1.119393 7 Cl -0.058992 APT charges: 1 1 C -0.134380 2 C 0.007991 3 C -0.063402 4 C 0.007991 5 C -0.134380 6 C 0.419155 7 Cl -0.332775 8 H 0.062036 9 H 0.033459 10 H 0.038810 11 H 0.033459 12 H 0.062036 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072344 2 C 0.041450 3 C -0.024593 4 C 0.041450 5 C -0.072344 6 C 0.419155 7 Cl -0.332775 Electronic spatial extent (au): = 900.3419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8280 Tot= 1.8280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6289 YY= -42.6987 ZZ= -46.4480 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7037 YY= 4.2265 ZZ= 0.4772 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.0733 XYY= -0.0000 XXY= -0.0000 XXZ= 6.8568 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.1403 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9680 YYYY= -280.7154 ZZZZ= -797.4201 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.4487 XXZZ= -164.4750 YYZZ= -184.3771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.154783896475D+02 E-N=-2.262228946207D+03 KE= 6.898405505169D+02 Symmetry A1 KE= 5.133861344682D+02 Symmetry A2 KE= 2.244698792705D+00 Symmetry B1 KE= 4.998031803722D+01 Symmetry B2 KE= 1.242293992188D+02 Exact polarizability: 49.178 0.000 85.398 -0.000 -0.000 109.743 Approx polarizability: 76.915 0.000 144.053 -0.000 0.000 170.324 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 --- -10.1539 -3.9594 -0.8516 -0.0026 -0.0019 -0.0016 Low frequencies --- 187.2104 296.3425 414.1183 Diagonal vibrational polarizability: 5.2635240 0.2852173 4.4722273 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 A1 Frequencies -- 187.2103 296.3425 414.1183 Red. masses -- 5.1024 5.7313 11.7360 Frc consts -- 0.1054 0.2965 1.1858 IR Inten -- 0.1314 0.0726 4.9419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.00 0.00 -0.00 -0.23 -0.13 0.00 0.09 -0.18 2 6 0.03 -0.00 0.00 0.00 0.01 -0.16 -0.00 0.09 -0.25 3 6 0.28 -0.00 0.00 0.00 0.11 0.00 0.00 0.00 -0.38 4 6 0.03 -0.00 0.00 0.00 0.01 0.16 0.00 -0.09 -0.25 5 6 -0.27 0.00 -0.00 -0.00 -0.23 0.13 -0.00 -0.09 -0.18 6 6 -0.27 0.00 -0.00 -0.00 -0.29 -0.00 0.00 0.00 0.06 7 17 0.15 -0.00 -0.00 0.00 0.21 -0.00 0.00 0.00 0.44 8 1 -0.36 0.00 -0.00 0.00 -0.33 0.29 -0.00 0.01 -0.35 9 1 0.13 -0.00 -0.00 0.00 0.10 0.31 0.00 -0.02 -0.14 10 1 0.62 -0.00 0.00 0.00 0.25 0.00 0.00 0.00 -0.38 11 1 0.13 -0.00 0.00 0.00 0.10 -0.31 -0.00 0.02 -0.14 12 1 -0.36 0.00 0.00 -0.00 -0.33 -0.29 0.00 -0.01 -0.35 4 5 6 A2 B1 B2 Frequencies -- 418.0075 484.5689 630.2130 Red. masses -- 2.8951 3.1235 6.4553 Frc consts -- 0.2980 0.4321 1.5106 IR Inten -- 0.0000 8.5059 0.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.20 0.24 2 6 0.21 0.00 -0.00 -0.14 -0.00 -0.00 -0.00 0.24 0.26 3 6 0.00 -0.00 -0.00 0.21 0.00 0.00 0.00 0.14 -0.00 4 6 -0.21 -0.00 -0.00 -0.14 -0.00 0.00 -0.00 0.24 -0.26 5 6 0.21 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.20 -0.24 6 6 0.00 -0.00 0.00 0.32 -0.00 -0.00 -0.00 -0.14 0.00 7 17 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.02 -0.00 8 1 0.45 -0.00 -0.00 -0.36 0.00 0.00 -0.00 -0.29 -0.10 9 1 -0.46 0.00 -0.00 -0.46 0.00 0.00 -0.00 0.32 -0.12 10 1 0.00 -0.00 -0.00 0.34 0.00 0.00 0.00 -0.28 -0.00 11 1 0.46 0.00 -0.00 -0.46 -0.00 -0.00 -0.00 0.32 0.12 12 1 -0.45 -0.00 -0.00 -0.36 -0.00 -0.00 -0.00 -0.29 0.10 7 8 9 B1 A1 B1 Frequencies -- 705.9313 711.2620 759.2875 Red. masses -- 1.9496 6.8436 1.6387 Frc consts -- 0.5724 2.0398 0.5566 IR Inten -- 31.2995 25.8921 51.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.00 0.25 0.08 -0.09 0.00 0.00 2 6 -0.16 0.00 0.00 0.00 0.26 0.08 -0.00 0.00 0.00 3 6 0.10 -0.00 -0.00 -0.00 -0.00 -0.30 -0.12 -0.00 0.00 4 6 -0.16 -0.00 0.00 0.00 -0.26 0.08 -0.00 0.00 -0.00 5 6 0.09 -0.00 0.00 -0.00 -0.25 0.08 -0.09 0.00 -0.00 6 6 -0.11 0.00 0.00 0.00 0.00 0.32 0.17 -0.00 -0.00 7 17 -0.00 0.00 -0.00 0.00 0.00 -0.13 -0.01 -0.00 0.00 8 1 0.53 -0.00 -0.00 -0.00 -0.11 -0.15 0.12 -0.00 0.00 9 1 0.09 -0.00 0.00 -0.00 -0.08 0.41 0.57 -0.00 -0.00 10 1 0.59 -0.00 -0.00 -0.00 -0.00 -0.29 0.52 -0.00 0.00 11 1 0.09 0.00 0.00 -0.00 0.08 0.41 0.57 0.00 0.00 12 1 0.53 0.00 -0.00 -0.00 0.11 -0.15 0.12 0.00 -0.00 10 11 12 A2 B1 A2 Frequencies -- 840.3186 919.8117 974.4931 Red. masses -- 1.2474 1.4102 1.3689 Frc consts -- 0.5190 0.7029 0.7659 IR Inten -- 0.0000 3.2868 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 0.11 -0.00 0.00 -0.08 0.00 -0.00 2 6 0.07 -0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.07 0.00 -0.00 -0.01 0.00 -0.00 -0.10 -0.00 -0.00 5 6 -0.08 0.00 -0.00 0.11 0.00 0.00 0.08 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 7 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 0.53 0.00 -0.00 -0.56 0.00 0.00 -0.45 -0.00 -0.00 9 1 0.45 -0.00 -0.00 0.05 0.00 0.00 0.53 -0.00 -0.00 10 1 0.00 0.00 0.00 0.58 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.45 -0.00 -0.00 0.05 -0.00 0.00 -0.53 0.00 -0.00 12 1 -0.53 -0.00 0.00 -0.56 -0.00 0.00 0.45 0.00 -0.00 13 14 15 B1 A1 A1 Frequencies -- 995.6627 1020.2619 1043.3913 Red. masses -- 1.3040 6.1216 2.9584 Frc consts -- 0.7617 3.7544 1.8976 IR Inten -- 0.1912 1.4253 19.7938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.32 -0.20 0.00 -0.09 -0.04 2 6 0.08 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.25 0.07 3 6 -0.10 -0.00 -0.00 -0.00 -0.00 0.42 -0.00 -0.00 0.11 4 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.25 0.07 5 6 -0.04 -0.00 0.00 -0.00 -0.32 -0.20 -0.00 0.09 -0.04 6 6 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.13 7 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 8 1 0.25 -0.00 0.00 0.00 -0.30 -0.27 0.00 0.25 -0.33 9 1 -0.51 0.00 0.00 -0.00 -0.04 -0.10 -0.00 -0.43 -0.23 10 1 0.58 -0.00 -0.00 0.00 -0.00 0.43 0.00 -0.00 0.13 11 1 -0.51 -0.00 -0.00 0.00 0.04 -0.10 -0.00 0.43 -0.23 12 1 0.25 0.00 0.00 -0.00 0.30 -0.27 -0.00 -0.25 -0.33 16 17 18 B2 A1 B2 Frequencies -- 1095.7318 1097.5269 1183.4792 Red. masses -- 1.5770 2.7992 1.1393 Frc consts -- 1.1155 1.9866 0.9402 IR Inten -- 4.8115 44.2049 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.11 -0.00 -0.09 0.01 -0.00 -0.01 -0.01 2 6 -0.00 -0.06 -0.06 0.00 -0.05 -0.09 0.00 -0.03 0.04 3 6 0.00 0.09 -0.00 0.00 0.00 0.06 -0.00 0.08 0.00 4 6 -0.00 -0.06 0.06 -0.00 0.05 -0.09 0.00 -0.03 -0.04 5 6 0.00 -0.05 -0.11 0.00 0.09 0.01 -0.00 -0.01 0.01 6 6 -0.00 0.05 -0.00 0.00 0.00 0.34 0.00 0.01 0.00 7 17 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.00 8 1 0.00 0.16 -0.47 -0.00 0.34 -0.38 0.00 -0.10 0.15 9 1 0.00 0.06 0.28 -0.00 -0.12 -0.39 -0.00 -0.24 -0.41 10 1 0.00 0.54 -0.00 -0.00 0.00 0.05 0.00 0.69 0.00 11 1 0.00 0.06 -0.28 0.00 0.12 -0.39 -0.00 -0.24 0.41 12 1 -0.00 0.16 0.47 0.00 -0.34 -0.38 0.00 -0.10 -0.15 19 20 21 A1 B2 B2 Frequencies -- 1197.8362 1313.3251 1346.2837 Red. masses -- 1.1474 4.2937 1.4878 Frc consts -- 0.9700 4.3634 1.5888 IR Inten -- 0.0192 0.1227 0.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.05 -0.00 -0.12 -0.14 -0.00 0.03 0.11 2 6 0.00 -0.03 0.05 0.00 -0.12 0.17 -0.00 -0.00 -0.04 3 6 0.00 0.00 0.00 -0.00 0.17 0.00 -0.00 -0.10 0.00 4 6 -0.00 0.03 0.05 0.00 -0.12 -0.17 -0.00 -0.00 0.04 5 6 0.00 0.02 -0.05 -0.00 -0.12 0.14 0.00 0.03 -0.11 6 6 -0.00 0.00 -0.01 0.00 0.34 -0.00 -0.00 0.06 -0.00 7 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.24 -0.42 0.00 -0.17 0.21 -0.00 -0.33 0.49 9 1 0.00 0.25 0.44 0.00 0.23 0.45 0.00 0.12 0.26 10 1 -0.00 0.00 0.00 -0.00 -0.20 -0.00 0.00 0.30 -0.00 11 1 -0.00 -0.25 0.44 0.00 0.23 -0.45 -0.00 0.12 -0.26 12 1 0.00 -0.24 -0.42 0.00 -0.17 -0.21 0.00 -0.33 -0.49 22 23 24 B2 A1 A1 Frequencies -- 1480.5841 1513.2497 1619.1839 Red. masses -- 2.0874 2.0717 5.2530 Frc consts -- 2.6960 2.7952 8.1143 IR Inten -- 5.4050 43.2985 25.3523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.08 -0.00 -0.11 -0.10 -0.00 -0.06 -0.27 2 6 0.00 0.01 0.14 0.00 0.10 -0.07 0.00 -0.09 0.29 3 6 0.00 -0.13 -0.00 0.00 -0.00 0.09 0.00 -0.00 -0.16 4 6 0.00 0.01 -0.14 -0.00 -0.10 -0.07 -0.00 0.09 0.29 5 6 -0.00 0.06 0.08 0.00 0.11 -0.10 0.00 0.06 -0.27 6 6 0.00 -0.14 -0.00 0.00 -0.00 0.12 0.00 0.00 0.14 7 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 0.18 -0.09 -0.00 -0.19 0.44 -0.00 -0.24 0.23 9 1 0.00 0.29 0.32 -0.00 0.18 0.43 -0.00 -0.27 -0.32 10 1 0.00 0.67 -0.00 0.00 0.00 0.11 -0.00 0.00 -0.18 11 1 -0.00 0.29 -0.32 -0.00 -0.18 0.43 0.00 0.27 -0.32 12 1 -0.00 0.18 0.09 0.00 0.19 0.44 0.00 0.24 0.23 25 26 27 B2 A1 B2 Frequencies -- 1623.8564 3166.9835 3175.5669 Red. masses -- 5.7231 1.0859 1.0896 Frc consts -- 8.8915 6.4171 6.4737 IR Inten -- 2.5115 0.0546 9.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.10 -0.00 -0.01 0.00 0.00 0.01 -0.01 2 6 0.00 -0.21 0.08 -0.00 0.04 0.02 0.00 -0.05 -0.03 3 6 -0.00 0.37 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 4 6 0.00 -0.21 -0.08 -0.00 -0.04 0.02 -0.00 -0.05 0.03 5 6 0.00 0.20 -0.10 -0.00 0.01 0.00 -0.00 0.01 0.01 6 6 -0.00 -0.30 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.02 0.30 -0.00 -0.11 -0.06 -0.00 -0.16 -0.09 9 1 -0.00 -0.04 0.26 0.00 0.48 -0.27 0.00 0.59 -0.34 10 1 -0.00 -0.51 -0.00 0.00 0.00 0.60 0.00 -0.00 -0.00 11 1 -0.00 -0.04 -0.26 0.00 -0.48 -0.27 -0.00 0.59 0.34 12 1 -0.00 -0.02 -0.30 -0.00 0.11 -0.06 0.00 -0.16 0.09 28 29 30 A1 B2 A1 Frequencies -- 3188.4903 3201.4474 3203.1268 Red. masses -- 1.0941 1.0932 1.0950 Frc consts -- 6.5535 6.6014 6.6195 IR Inten -- 13.2619 4.2561 0.3729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 2 6 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.02 4 6 0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.01 5 6 0.00 -0.02 -0.01 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.22 0.12 0.00 0.59 0.35 0.00 0.56 0.33 9 1 -0.00 -0.32 0.18 0.00 0.16 -0.09 0.00 0.22 -0.12 10 1 0.00 0.00 0.78 -0.00 -0.00 0.00 -0.00 0.00 -0.18 11 1 -0.00 0.32 0.18 -0.00 0.16 0.09 0.00 -0.22 -0.12 12 1 0.00 -0.22 0.12 -0.00 0.59 -0.35 0.00 -0.56 0.33 ------------------- - 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 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 112.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.919679 1153.231060 1469.150739 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27416 0.07511 0.05896 Rotational constants (GHZ): 5.71266 1.56494 1.22842 Zero-point vibrational energy 238102.0 (Joules/Mol) 56.90775 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 269.35 426.37 595.82 601.42 697.19 (Kelvin) 906.74 1015.68 1023.35 1092.45 1209.03 1323.40 1402.08 1432.54 1467.93 1501.21 1576.51 1579.10 1702.76 1723.42 1889.58 1937.00 2130.23 2177.23 2329.64 2336.37 4556.58 4568.93 4587.53 4606.17 4608.59 Zero-point correction= 0.090688 (Hartree/Particle) Thermal correction to Energy= 0.096186 Thermal correction to Enthalpy= 0.097130 Thermal correction to Gibbs Free Energy= 0.061564 Sum of electronic and zero-point Energies= -691.852020 Sum of electronic and thermal Energies= -691.846522 Sum of electronic and thermal Enthalpies= -691.845578 Sum of electronic and thermal Free Energies= -691.881144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.358 21.011 74.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.056 Rotational 0.889 2.981 26.395 Vibrational 58.580 15.049 8.405 Vibration 1 0.632 1.857 2.255 Vibration 2 0.690 1.681 1.437 Vibration 3 0.778 1.440 0.912 Vibration 4 0.781 1.431 0.899 Vibration 5 0.841 1.284 0.698 Q Log10(Q) Ln(Q) Total Bot 0.481696D-28 -28.317227 -65.202824 Total V=0 0.249143D+14 13.396449 30.846463 Vib (Bot) 0.789498D-41 -41.102649 -94.642347 Vib (Bot) 1 0.107014D+01 0.029442 0.067792 Vib (Bot) 2 0.643060D+00 -0.191748 -0.441517 Vib (Bot) 3 0.425905D+00 -0.370687 -0.853538 Vib (Bot) 4 0.420701D+00 -0.376027 -0.865833 Vib (Bot) 5 0.343789D+00 -0.463707 -1.067726 Vib (V=0) 0.408344D+01 0.611026 1.406940 Vib (V=0) 1 0.168119D+01 0.225616 0.519501 Vib (V=0) 2 0.131457D+01 0.118784 0.273511 Vib (V=0) 3 0.115681D+01 0.063261 0.145664 Vib (V=0) 4 0.115344D+01 0.061997 0.142752 Vib (V=0) 5 0.110679D+01 0.044064 0.101462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465937D+08 7.668327 17.656976 Rotational 0.130947D+06 5.117095 11.782547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433238 -0.000000000 0.000708962 2 6 -0.000256506 -0.000000000 -0.000341710 3 6 0.000000000 0.000000000 0.000207836 4 6 0.000256506 -0.000000000 -0.000341710 5 6 -0.000433238 -0.000000000 0.000708962 6 6 0.000000000 0.000000000 -0.000565907 7 17 -0.000000000 -0.000000000 -0.000031940 8 1 0.000165958 0.000000000 -0.000110187 9 1 0.000014430 0.000000000 -0.000071744 10 1 -0.000000000 -0.000000000 0.000019367 11 1 -0.000014430 0.000000000 -0.000071744 12 1 -0.000165958 0.000000000 -0.000110187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708962 RMS 0.000247245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314580 RMS 0.000114836 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 --- 0.01659 0.01685 0.01802 0.02236 0.02376 Eigenvalues --- 0.02626 0.02856 0.02899 0.03203 0.10817 Eigenvalues --- 0.11262 0.11553 0.12348 0.12546 0.15909 Eigenvalues --- 0.18315 0.19606 0.19832 0.25494 0.28190 Eigenvalues --- 0.35464 0.35555 0.35817 0.36081 0.36251 Eigenvalues --- 0.41022 0.41424 0.45984 0.46188 0.50725 Angle between quadratic step and forces= 22.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058548 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.68D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 -0.00030 0.00000 -0.00079 -0.00079 2.62893 R2 2.62357 0.00003 0.00000 0.00014 0.00014 2.62371 R3 2.04371 0.00020 0.00000 0.00066 0.00066 2.04437 R4 2.62836 0.00018 0.00000 0.00047 0.00047 2.62883 R5 2.04736 -0.00002 0.00000 -0.00008 -0.00008 2.04728 R6 2.62836 0.00018 0.00000 0.00047 0.00047 2.62883 R7 2.04656 0.00002 0.00000 0.00002 0.00002 2.04658 R8 2.62973 -0.00030 0.00000 -0.00079 -0.00079 2.62893 R9 2.04736 -0.00002 0.00000 -0.00008 -0.00008 2.04728 R10 2.62357 0.00003 0.00000 0.00014 0.00014 2.62371 R11 2.04371 0.00020 0.00000 0.00066 0.00066 2.04437 R12 3.32429 0.00003 0.00000 -0.00060 -0.00060 3.32369 A1 2.07548 0.00025 0.00000 0.00137 0.00137 2.07685 A2 2.11128 -0.00012 0.00000 -0.00068 -0.00068 2.11061 A3 2.09642 -0.00014 0.00000 -0.00069 -0.00069 2.09573 A4 2.10228 -0.00003 0.00000 -0.00005 -0.00005 2.10223 A5 2.08354 -0.00006 0.00000 -0.00057 -0.00057 2.08297 A6 2.09737 0.00009 0.00000 0.00062 0.00062 2.09799 A7 2.09037 -0.00013 0.00000 -0.00070 -0.00070 2.08966 A8 2.09641 0.00006 0.00000 0.00035 0.00035 2.09676 A9 2.09641 0.00006 0.00000 0.00035 0.00035 2.09676 A10 2.10228 -0.00003 0.00000 -0.00005 -0.00005 2.10223 A11 2.09737 0.00009 0.00000 0.00062 0.00062 2.09799 A12 2.08354 -0.00006 0.00000 -0.00057 -0.00057 2.08297 A13 2.07548 0.00025 0.00000 0.00137 0.00137 2.07685 A14 2.11128 -0.00012 0.00000 -0.00068 -0.00068 2.11061 A15 2.09642 -0.00014 0.00000 -0.00069 -0.00069 2.09573 A16 2.12049 -0.00031 0.00000 -0.00194 -0.00194 2.11856 A17 2.08135 0.00016 0.00000 0.00097 0.00097 2.08231 A18 2.08135 0.00016 0.00000 0.00097 0.00097 2.08231 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 0.000315 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.575880D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0815 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3909 -DE/DX = 0.0002 ! ! R5 R(2,11) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0002 ! ! R7 R(3,10) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3916 -DE/DX = -0.0003 ! ! R9 R(4,9) 1.0834 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0815 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.7591 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9161 -DE/DX = 0.0003 ! ! A2 A(2,1,12) 120.9677 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 120.1162 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.4516 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.378 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 120.1704 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 119.7692 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.1154 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 120.1154 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.4516 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.1704 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 119.378 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 118.9161 -DE/DX = 0.0003 ! ! A14 A(4,5,8) 120.9677 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 120.1162 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 121.4954 -DE/DX = -0.0003 ! ! A17 A(1,6,7) 119.2523 -DE/DX = 0.0002 ! ! A18 A(5,6,7) 119.2523 -DE/DX = 0.0002 ! ! 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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.719193D+00 0.182801D+01 0.609757D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.719193D+00 0.182801D+01 0.609757D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.814397D+02 0.120681D+02 0.134276D+02 aniso 0.527852D+02 0.782197D+01 0.870311D+01 xx 0.853983D+02 0.126547D+02 0.140803D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.491783D+02 0.728747D+01 0.810841D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109743D+03 0.162622D+02 0.180941D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04226260 -0.00000000 0.00675257 6 0.05769132 -0.00000000 2.63643373 6 2.33126630 0.00000000 3.95519646 6 4.60484128 0.00000000 2.63643373 6 4.62027000 0.00000000 0.00675257 6 2.33126630 0.00000000 -1.27527174 17 2.33126630 -0.00000000 -4.59956053 1 6.37880078 0.00000000 -1.03454490 1 6.38299154 0.00000000 3.65125466 1 2.33126630 0.00000000 6.00175749 1 -1.72045893 -0.00000000 3.65125466 1 -1.71626817 -0.00000000 -1.03454490 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.719193D+00 0.182801D+01 0.609757D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.719193D+00 0.182801D+01 0.609757D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.814397D+02 0.120681D+02 0.134276D+02 aniso 0.527852D+02 0.782197D+01 0.870311D+01 xx 0.853983D+02 0.126547D+02 0.140803D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.491783D+02 0.728747D+01 0.810841D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109743D+03 0.162622D+02 0.180941D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Cl1\BESSELMAN\03-Au g-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H5Cl chlorobenzene\\0,1\C,0.0223644063,0.,0.003573304 2\C,0.0305289339,0.,1.3951406499\C,1.2336529999,0.,2.092999831\C,2.436 7770659,0.,1.3951406499\C,2.4449415934,0.,0.0035733042\C,1.2336529999, 0.,-0.6748447451\Cl,1.2336529999,0.,-2.4339826153\H,3.3755160039,0.,-0 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ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 8 minutes 49.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 51.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:48:56 2024.