Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146405/Gau-2717042.inp" -scrdir="/scratch/webmo-1704971/146405/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717043. 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; --------------------------- C7H8 chloromethylbenzene Cs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50822 B2 1.39656 B3 1.39104 B4 1.39104 B5 1.39104 B6 1.39656 B7 1.08498 B8 1.0839 B9 1.08349 B10 1.0839 B11 1.08498 B12 1.09473 B13 1.09167 B14 1.09167 A1 120.91908 A2 121.04734 A3 120.17657 A4 119.40067 A5 118.15094 A6 119.39732 A7 120.06298 A8 120.29944 A9 120.06298 A10 119.55517 A11 111.03939 A12 111.42106 A13 111.42106 D1 178.54725 D2 0.10016 D3 0.06941 D4 -0.26305 D5 -179.58553 D6 179.68519 D7 -179.82554 D8 -179.68519 D9 -179.74818 D10 -89.38864 D11 30.21471 D12 151.00802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 estimate D2E/DX2 ! ! R2 R(1,13) 1.0947 estimate D2E/DX2 ! ! R3 R(1,14) 1.0917 estimate D2E/DX2 ! ! R4 R(1,15) 1.0917 estimate D2E/DX2 ! ! R5 R(2,3) 1.3966 estimate D2E/DX2 ! ! R6 R(2,7) 1.3966 estimate D2E/DX2 ! ! R7 R(3,4) 1.391 estimate D2E/DX2 ! ! R8 R(3,12) 1.085 estimate D2E/DX2 ! ! R9 R(4,5) 1.391 estimate D2E/DX2 ! ! R10 R(4,11) 1.0839 estimate D2E/DX2 ! ! R11 R(5,6) 1.391 estimate D2E/DX2 ! ! R12 R(5,10) 1.0835 estimate D2E/DX2 ! ! R13 R(6,7) 1.391 estimate D2E/DX2 ! ! R14 R(6,9) 1.0839 estimate D2E/DX2 ! ! R15 R(7,8) 1.085 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.0394 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.4211 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.4211 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.3431 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.3431 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.0756 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.9191 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9191 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1509 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0473 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.3973 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.5552 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1766 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.76 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.063 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4007 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2994 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2994 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1766 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.063 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.76 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0473 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3973 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.5552 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -89.3886 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 89.3886 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 30.2147 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -151.008 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 151.008 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -30.2147 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.5473 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -1.6042 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.2631 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.5855 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.5473 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 1.6042 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2631 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.5855 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.1002 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.8555 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.7482 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0072 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0694 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8255 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.6852 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0709 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0694 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.6852 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8255 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.0709 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.1002 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.7482 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.8555 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0072 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= 79 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 1.508225 3 6 0 1.198099 0.000000 2.225814 4 6 0 1.201410 0.030214 3.616518 5 6 0 0.000630 0.059024 4.318145 6 6 0 -1.200491 0.055844 3.616518 7 6 0 -1.197826 0.025566 2.225814 8 1 0 -2.140590 0.019220 1.688838 9 1 0 -2.142455 0.072959 4.152485 10 1 0 0.000851 0.079736 5.401438 11 1 0 2.143525 0.027225 4.152485 12 1 0 2.140512 -0.026462 1.688838 13 17 0 0.010902 1.021687 -0.393018 14 1 0 0.878192 -0.511422 -0.398697 15 1 0 -0.888905 -0.492566 -0.398697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508225 0.000000 3 C 2.527784 1.396559 0.000000 4 C 3.810971 2.426768 1.391036 0.000000 5 C 4.318549 2.810541 2.411486 1.391037 0.000000 6 C 3.810971 2.426768 2.773160 2.402038 1.391037 7 C 2.527784 1.396559 2.396062 2.773160 2.411486 8 H 2.726659 2.148282 3.381650 3.858113 3.391115 9 H 4.673175 3.404049 3.857031 3.386816 2.149524 10 H 5.402027 3.894030 3.394753 2.151681 1.083491 11 H 4.673175 3.404049 2.146306 1.083904 2.149524 12 H 2.726659 2.148282 1.084982 2.145012 3.391115 13 Cl 1.094727 2.158399 3.051485 4.298454 4.808522 14 H 1.091665 2.160815 2.692945 4.064455 4.831576 15 H 1.091665 2.160815 3.389140 4.556827 4.831576 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 H 2.145012 1.084982 0.000000 9 H 1.083904 2.146306 2.464233 0.000000 10 H 2.151681 3.394753 4.286354 2.480664 0.000000 11 H 3.386816 3.857031 4.941989 4.286224 2.480664 12 H 3.858113 3.381650 4.281346 4.941989 4.286354 13 Cl 4.298454 3.051485 3.157211 5.118459 5.870527 14 H 4.556827 3.389140 3.708426 5.493548 5.895826 15 H 4.064455 2.692945 2.487256 4.754415 5.895826 11 12 13 14 15 11 H 0.000000 12 H 2.464233 0.000000 13 Cl 5.118459 3.157211 0.000000 14 H 4.754415 2.487256 1.761433 0.000000 15 H 5.493548 3.708426 1.761433 1.767198 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228252 -1.742824 -0.000000 2 6 0 -0.261048 -0.234956 -0.000000 3 6 0 -0.263871 0.482742 1.198031 4 6 0 -0.263871 1.873775 1.201019 5 6 0 -0.263136 2.575584 0.000000 6 6 0 -0.263871 1.873775 -1.201019 7 6 0 -0.263871 0.482742 -1.198031 8 1 0 -0.268596 -0.054464 -2.140673 9 1 0 -0.268464 2.409768 -2.143112 10 1 0 -0.265983 3.659071 0.000000 11 1 0 -0.268464 2.409768 2.143112 12 1 0 -0.268596 -0.054464 2.140673 13 17 0 0.801798 -2.113531 0.000000 14 1 0 -0.721486 -2.152343 0.883599 15 1 0 -0.721486 -2.152343 -0.883599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8809412 1.1851210 1.0084137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6573157123 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.64D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 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 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -730.527004394 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.9969 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.49898 -10.21757 -10.18622 -10.18140 -10.18135 Alpha occ. eigenvalues -- -10.17978 -10.17970 -10.17780 -9.46633 -7.23033 Alpha occ. eigenvalues -- -7.21364 -7.21344 -1.12155 -0.86623 -0.76729 Alpha occ. eigenvalues -- -0.75637 -0.64388 -0.63912 -0.62446 -0.59038 Alpha occ. eigenvalues -- -0.56564 -0.51627 -0.48076 -0.45582 -0.44943 Alpha occ. eigenvalues -- -0.42981 -0.37615 -0.37456 -0.35375 -0.26974 Alpha occ. eigenvalues -- -0.26567 -0.23145 -0.23108 Alpha virt. eigenvalues -- -0.02367 -0.02003 -0.00234 0.00740 0.01255 Alpha virt. eigenvalues -- 0.03148 0.03346 0.03833 0.04669 0.06165 Alpha virt. eigenvalues -- 0.06387 0.06637 0.08342 0.08866 0.09532 Alpha virt. eigenvalues -- 0.10575 0.11843 0.11869 0.12336 0.13680 Alpha virt. eigenvalues -- 0.13730 0.14376 0.15319 0.15466 0.16270 Alpha virt. eigenvalues -- 0.16317 0.16607 0.17472 0.18493 0.19676 Alpha virt. eigenvalues -- 0.19728 0.19829 0.21210 0.21480 0.21519 Alpha virt. eigenvalues -- 0.22243 0.22835 0.23562 0.23570 0.24197 Alpha virt. eigenvalues -- 0.25871 0.26333 0.27590 0.29976 0.31338 Alpha virt. eigenvalues -- 0.31683 0.32530 0.32684 0.35818 0.42854 Alpha virt. eigenvalues -- 0.43440 0.43990 0.45071 0.46250 0.48853 Alpha virt. eigenvalues -- 0.49247 0.49442 0.51361 0.51941 0.52096 Alpha virt. eigenvalues -- 0.53048 0.53094 0.54319 0.54987 0.55992 Alpha virt. eigenvalues -- 0.56666 0.58434 0.59667 0.61029 0.62203 Alpha virt. eigenvalues -- 0.63301 0.63305 0.64390 0.64413 0.66024 Alpha virt. eigenvalues -- 0.66931 0.70165 0.70658 0.70719 0.72017 Alpha virt. eigenvalues -- 0.74756 0.76610 0.77308 0.77522 0.79782 Alpha virt. eigenvalues -- 0.80431 0.81463 0.82664 0.83244 0.84500 Alpha virt. eigenvalues -- 0.84584 0.88836 0.89953 0.91769 0.94134 Alpha virt. eigenvalues -- 0.97737 1.00935 1.05311 1.08534 1.11714 Alpha virt. eigenvalues -- 1.12656 1.14864 1.18013 1.19054 1.20007 Alpha virt. eigenvalues -- 1.22416 1.26502 1.27623 1.28801 1.30521 Alpha virt. eigenvalues -- 1.31941 1.32551 1.34151 1.34541 1.35716 Alpha virt. eigenvalues -- 1.36496 1.38179 1.46076 1.48766 1.50194 Alpha virt. eigenvalues -- 1.54382 1.55089 1.56925 1.58316 1.61334 Alpha virt. eigenvalues -- 1.65899 1.67930 1.69127 1.72707 1.74736 Alpha virt. eigenvalues -- 1.77970 1.85154 1.91418 1.94235 1.98890 Alpha virt. eigenvalues -- 2.07324 2.11949 2.16255 2.18301 2.22908 Alpha virt. eigenvalues -- 2.27306 2.32072 2.32481 2.33354 2.36458 Alpha virt. eigenvalues -- 2.41405 2.44246 2.44263 2.51543 2.52563 Alpha virt. eigenvalues -- 2.53860 2.59201 2.65352 2.66543 2.67235 Alpha virt. eigenvalues -- 2.67964 2.70618 2.74402 2.75120 2.76824 Alpha virt. eigenvalues -- 2.76957 2.81346 2.83912 2.84134 2.85815 Alpha virt. eigenvalues -- 2.88798 2.91558 2.96946 2.98251 3.06965 Alpha virt. eigenvalues -- 3.10671 3.12677 3.13405 3.15700 3.15825 Alpha virt. eigenvalues -- 3.18834 3.25605 3.27707 3.29420 3.29797 Alpha virt. eigenvalues -- 3.30728 3.32699 3.39499 3.40905 3.41074 Alpha virt. eigenvalues -- 3.44602 3.45747 3.48818 3.50791 3.53243 Alpha virt. eigenvalues -- 3.54844 3.55726 3.58501 3.60114 3.62402 Alpha virt. eigenvalues -- 3.62905 3.65483 3.66864 3.68730 3.73156 Alpha virt. eigenvalues -- 3.74888 3.76917 3.77000 3.85116 3.87400 Alpha virt. eigenvalues -- 3.87520 3.92450 3.92681 3.95165 3.96917 Alpha virt. eigenvalues -- 4.07767 4.13184 4.19949 4.25125 4.53253 Alpha virt. eigenvalues -- 4.57042 4.65074 4.82451 4.85292 5.01104 Alpha virt. eigenvalues -- 5.29362 10.24097 23.64971 23.99900 24.00243 Alpha virt. eigenvalues -- 24.07384 24.09186 24.12752 24.50707 26.56661 Alpha virt. eigenvalues -- 26.80236 28.73081 216.43112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.065661 0.456429 -0.047053 -0.237054 0.028383 -0.237054 2 C 0.456429 14.083059 -1.977287 0.187259 -0.996387 0.187259 3 C -0.047053 -1.977287 8.279849 0.341372 0.221692 -0.489244 4 C -0.237054 0.187259 0.341372 5.469506 0.350426 0.266449 5 C 0.028383 -0.996387 0.221692 0.350426 5.334470 0.350426 6 C -0.237054 0.187259 -0.489244 0.266449 0.350426 5.469506 7 C -0.047053 -1.977287 -1.513511 -0.489244 0.221692 0.341372 8 H 0.000443 -0.084758 0.056850 -0.011064 0.026888 -0.051988 9 H 0.002699 0.016646 -0.002759 0.020689 -0.060357 0.421727 10 H 0.001769 -0.004933 0.040911 -0.087395 0.433309 -0.087395 11 H 0.002699 0.016646 -0.066564 0.421727 -0.060357 0.020689 12 H 0.000443 -0.084758 0.375042 -0.051988 0.026888 -0.011064 13 Cl -2.242932 -4.303414 1.081623 0.074361 0.193033 0.074361 14 H 0.338711 -0.490009 -0.252907 -0.036115 0.009012 0.006079 15 H 0.338711 -0.490009 0.404775 0.006079 0.009012 -0.036115 7 8 9 10 11 12 1 C -0.047053 0.000443 0.002699 0.001769 0.002699 0.000443 2 C -1.977287 -0.084758 0.016646 -0.004933 0.016646 -0.084758 3 C -1.513511 0.056850 -0.002759 0.040911 -0.066564 0.375042 4 C -0.489244 -0.011064 0.020689 -0.087395 0.421727 -0.051988 5 C 0.221692 0.026888 -0.060357 0.433309 -0.060357 0.026888 6 C 0.341372 -0.051988 0.421727 -0.087395 0.020689 -0.011064 7 C 8.279849 0.375042 -0.066564 0.040911 -0.002759 0.056850 8 H 0.375042 0.592507 -0.006258 -0.000416 0.000110 -0.000415 9 H -0.066564 -0.006258 0.593173 -0.005516 -0.000399 0.000110 10 H 0.040911 -0.000416 -0.005516 0.591185 -0.005516 -0.000416 11 H -0.002759 0.000110 -0.000399 -0.005516 0.593173 -0.006258 12 H 0.056850 -0.000415 0.000110 -0.000416 -0.006258 0.592507 13 Cl 1.081623 0.014563 0.002135 -0.000518 0.002135 0.014563 14 H 0.404775 0.000211 0.000046 -0.000005 0.000041 0.008057 15 H -0.252907 0.008057 0.000041 -0.000005 0.000046 0.000211 13 14 15 1 C -2.242932 0.338711 0.338711 2 C -4.303414 -0.490009 -0.490009 3 C 1.081623 -0.252907 0.404775 4 C 0.074361 -0.036115 0.006079 5 C 0.193033 0.009012 0.009012 6 C 0.074361 0.006079 -0.036115 7 C 1.081623 0.404775 -0.252907 8 H 0.014563 0.000211 0.008057 9 H 0.002135 0.000046 0.000041 10 H -0.000518 -0.000005 -0.000005 11 H 0.002135 0.000041 0.000046 12 H 0.014563 0.008057 0.000211 13 Cl 21.021991 0.095723 0.095723 14 H 0.095723 0.905162 -0.087926 15 H 0.095723 -0.087926 0.905162 Mulliken charges: 1 1 C -0.424802 2 C 1.461545 3 C -0.452789 4 C -0.225008 5 C -0.088131 6 C -0.225008 7 C -0.452789 8 H 0.080229 9 H 0.084588 10 H 0.084030 11 H 0.084588 12 H 0.080229 13 Cl -0.204970 14 H 0.099144 15 H 0.099144 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226515 2 C 1.461545 3 C -0.372560 4 C -0.140420 5 C -0.004100 6 C -0.140420 7 C -0.372560 13 Cl -0.204970 Electronic spatial extent (au): = 1129.7745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6368 Y= 0.2700 Z= 0.0000 Tot= 0.6917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6400 YY= -50.5260 ZZ= -49.7196 XY= 1.6674 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3448 YY= 2.7692 ZZ= 3.5756 XY= 1.6674 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8187 YYY= -0.1769 ZZZ= 0.0000 XYY= -3.8896 XXY= -7.1482 XXZ= 0.0000 XZZ= 0.2862 YZZ= -1.5572 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.3844 YYYY= -1026.8693 ZZZZ= -303.3846 XXXY= 85.0307 XXXZ= 0.0000 YYYX= 92.6038 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -221.6035 XXZZ= -87.0662 YYZZ= -217.6023 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 27.5189 N-N= 4.266573157123D+02 E-N=-2.577164721524D+03 KE= 7.327891035464D+02 Symmetry A' KE= 6.039588037915D+02 Symmetry A" KE= 1.288302997549D+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 -0.018528581 -1.736395542 0.652552693 2 6 -0.000549962 -0.051539375 0.060545062 3 6 -0.000508966 0.000731456 -0.004825227 4 6 -0.000074241 0.002137532 -0.000281098 5 6 -0.000002460 -0.000230575 -0.000704279 6 6 0.000119837 0.002135461 -0.000281098 7 6 0.000524459 0.000720429 -0.004825227 8 1 -0.000889762 -0.000930241 -0.000437250 9 1 -0.000010623 -0.000155498 -0.000259807 10 1 -0.000002017 -0.000189000 -0.000141087 11 1 0.000007302 -0.000155690 -0.000259807 12 1 0.000869709 -0.000949016 -0.000437250 13 17 0.020437265 1.915266825 -0.733592739 14 1 0.013479891 -0.065374650 0.016473557 15 1 -0.014871851 -0.065072116 0.016473557 ------------------------------------------------------------------- Cartesian Forces: Max 1.915266825 RMS 0.412684946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.051052370 RMS 0.247426174 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00657 0.01531 0.02143 0.02167 0.02174 Eigenvalues --- 0.02193 0.02207 0.02207 0.02207 0.02207 Eigenvalues --- 0.07160 0.07399 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22321 0.23470 0.24994 0.31530 Eigenvalues --- 0.34621 0.34621 0.35399 0.35399 0.35527 Eigenvalues --- 0.35527 0.35576 0.42417 0.42510 0.46386 Eigenvalues --- 0.46708 0.47139 0.47139 10.61015 RFO step: Lambda=-4.12193772D-01 EMin= 6.57151663D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04236841 RMS(Int)= 0.00254412 Iteration 2 RMS(Cart)= 0.00255841 RMS(Int)= 0.00162509 Iteration 3 RMS(Cart)= 0.00001945 RMS(Int)= 0.00162504 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00162504 ClnCor: largest displacement from symmetrization is 5.06D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 0.04809 0.00000 0.06611 0.06611 2.91624 R2 2.06873 2.05105 0.00000 0.18608 0.18608 2.25482 R3 2.06295 0.03545 0.00000 0.04675 0.04675 2.10970 R4 2.06295 0.03545 0.00000 0.04675 0.04675 2.10970 R5 2.63911 -0.00394 0.00000 -0.00460 -0.00460 2.63452 R6 2.63911 -0.00394 0.00000 -0.00460 -0.00460 2.63452 R7 2.62868 -0.00093 0.00000 -0.00105 -0.00105 2.62763 R8 2.05032 0.00099 0.00000 0.00130 0.00130 2.05162 R9 2.62868 0.00078 0.00000 0.00098 0.00098 2.62965 R10 2.04828 -0.00012 0.00000 -0.00016 -0.00016 2.04812 R11 2.62868 0.00078 0.00000 0.00098 0.00098 2.62965 R12 2.04750 -0.00014 0.00000 -0.00019 -0.00019 2.04731 R13 2.62868 -0.00093 0.00000 -0.00105 -0.00105 2.62763 R14 2.04828 -0.00012 0.00000 -0.00016 -0.00016 2.04812 R15 2.05032 0.00099 0.00000 0.00130 0.00130 2.05162 A1 1.93800 0.03099 0.00000 0.05477 0.05541 1.99341 A2 1.94466 -0.04739 0.00000 -0.08518 -0.08846 1.85621 A3 1.94466 -0.04739 0.00000 -0.08518 -0.08846 1.85621 A4 1.87349 0.03499 0.00000 0.06986 0.07049 1.94398 A5 1.87349 0.03499 0.00000 0.06986 0.07049 1.94398 A6 1.88628 -0.00113 0.00000 -0.01482 -0.02405 1.86223 A7 2.11044 -0.00297 0.00000 -0.00440 -0.00440 2.10603 A8 2.11044 -0.00297 0.00000 -0.00440 -0.00440 2.10603 A9 2.06212 0.00590 0.00000 0.00870 0.00871 2.07083 A10 2.11267 -0.00271 0.00000 -0.00435 -0.00435 2.10833 A11 2.08388 0.00139 0.00000 0.00224 0.00224 2.08612 A12 2.08663 0.00132 0.00000 0.00211 0.00211 2.08874 A13 2.09748 -0.00066 0.00000 -0.00084 -0.00085 2.09663 A14 2.09021 0.00009 0.00000 0.00000 0.00000 2.09021 A15 2.09549 0.00057 0.00000 0.00084 0.00084 2.09633 A16 2.08393 0.00085 0.00000 0.00168 0.00167 2.08561 A17 2.09962 -0.00042 0.00000 -0.00084 -0.00084 2.09878 A18 2.09962 -0.00042 0.00000 -0.00084 -0.00084 2.09878 A19 2.09748 -0.00066 0.00000 -0.00084 -0.00085 2.09663 A20 2.09549 0.00057 0.00000 0.00084 0.00084 2.09633 A21 2.09021 0.00009 0.00000 0.00000 0.00000 2.09021 A22 2.11267 -0.00271 0.00000 -0.00435 -0.00435 2.10833 A23 2.08388 0.00139 0.00000 0.00224 0.00224 2.08612 A24 2.08663 0.00132 0.00000 0.00211 0.00211 2.08874 D1 -1.56013 0.00102 0.00000 0.00240 0.00239 -1.55773 D2 1.56013 -0.00102 0.00000 -0.00240 -0.00239 1.55773 D3 0.52735 0.03446 0.00000 0.07069 0.06636 0.59371 D4 -2.63559 0.03243 0.00000 0.06588 0.06157 -2.57401 D5 2.63559 -0.03243 0.00000 -0.06588 -0.06157 2.57401 D6 -0.52735 -0.03446 0.00000 -0.07069 -0.06636 -0.59371 D7 3.11624 -0.00256 0.00000 -0.00592 -0.00593 3.11031 D8 -0.02800 -0.00211 0.00000 -0.00487 -0.00488 -0.03288 D9 -0.00459 -0.00048 0.00000 -0.00109 -0.00109 -0.00568 D10 3.13436 -0.00003 0.00000 -0.00004 -0.00004 3.13432 D11 -3.11624 0.00256 0.00000 0.00592 0.00593 -3.11031 D12 0.02800 0.00211 0.00000 0.00487 0.00488 0.03288 D13 0.00459 0.00048 0.00000 0.00109 0.00109 0.00568 D14 -3.13436 0.00003 0.00000 0.00004 0.00004 -3.13432 D15 0.00175 0.00031 0.00000 0.00073 0.00072 0.00247 D16 3.13907 0.00012 0.00000 0.00028 0.00028 3.13935 D17 -3.13720 -0.00014 0.00000 -0.00032 -0.00033 -3.13753 D18 0.00013 -0.00033 0.00000 -0.00077 -0.00077 -0.00065 D19 0.00121 -0.00016 0.00000 -0.00036 -0.00036 0.00085 D20 3.13855 -0.00018 0.00000 -0.00041 -0.00041 3.13813 D21 -3.13610 0.00004 0.00000 0.00009 0.00009 -3.13601 D22 0.00124 0.00002 0.00000 0.00004 0.00004 0.00127 D23 -0.00121 0.00016 0.00000 0.00036 0.00036 -0.00085 D24 3.13610 -0.00004 0.00000 -0.00009 -0.00009 3.13601 D25 -3.13855 0.00018 0.00000 0.00041 0.00041 -3.13813 D26 -0.00124 -0.00002 0.00000 -0.00004 -0.00004 -0.00127 D27 -0.00175 -0.00031 0.00000 -0.00073 -0.00072 -0.00247 D28 3.13720 0.00014 0.00000 0.00032 0.00033 3.13753 D29 -3.13907 -0.00012 0.00000 -0.00028 -0.00028 -3.13935 D30 -0.00013 0.00033 0.00000 0.00077 0.00077 0.00065 Item Value Threshold Converged? Maximum Force 2.051052 0.000450 NO RMS Force 0.247426 0.000300 NO Maximum Displacement 0.206655 0.001800 NO RMS Displacement 0.043080 0.001200 NO Predicted change in Energy=-2.242962D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000291 0.027243 -0.025513 2 6 0 0.000102 0.009525 1.517593 3 6 0 1.199165 0.004230 2.228792 4 6 0 1.202394 0.025640 3.619104 5 6 0 0.000531 0.049791 4.320077 6 6 0 -1.201573 0.051292 3.619104 7 6 0 -1.198802 0.029818 2.228792 8 1 0 -2.140983 0.027312 1.689379 9 1 0 -2.143504 0.064769 4.155061 10 1 0 0.000675 0.063262 5.403385 11 1 0 2.144398 0.019014 4.155061 12 1 0 2.141078 -0.018381 1.689379 13 17 0 0.011961 1.120945 -0.502374 14 1 0 0.889683 -0.566274 -0.346567 15 1 0 -0.901564 -0.547160 -0.346567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543208 0.000000 3 C 2.553375 1.394125 0.000000 4 C 3.837745 2.421181 1.390481 0.000000 5 C 4.345649 2.802774 2.410866 1.391553 0.000000 6 C 3.837745 2.421181 2.774657 2.404103 1.391553 7 C 2.553375 1.394125 2.398103 2.774657 2.410866 8 H 2.743339 2.148039 3.383502 3.860312 3.392221 9 H 4.698348 3.399168 3.858447 3.388778 2.150429 10 H 5.429017 3.886164 3.393803 2.151558 1.083391 11 H 4.698348 3.399168 2.145740 1.083821 2.150429 12 H 2.743339 2.148039 1.085669 2.146370 3.392221 13 Cl 1.193197 2.305572 3.180531 4.427574 4.939994 14 H 1.116403 2.144292 2.655885 4.021778 4.790375 15 H 1.116403 2.144292 3.368912 4.525625 4.790375 6 7 8 9 10 6 C 0.000000 7 C 1.390481 0.000000 8 H 2.146370 1.085669 0.000000 9 H 1.083821 2.145740 2.465968 0.000000 10 H 2.151558 3.393803 4.287403 2.481092 0.000000 11 H 3.388778 3.858447 4.944103 4.288147 2.481092 12 H 3.860312 3.383502 4.282305 4.944103 4.287403 13 Cl 4.427574 3.180531 3.261133 5.239585 5.999734 14 H 4.525625 3.368912 3.698967 5.464714 5.852230 15 H 4.021778 2.655885 2.451786 4.709727 5.852230 11 12 13 14 15 11 H 0.000000 12 H 2.465968 0.000000 13 Cl 5.239585 3.261133 0.000000 14 H 4.709727 2.451786 1.908240 0.000000 15 H 5.464714 3.698967 1.908240 1.791349 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238146 -1.740097 -0.000000 2 6 0 -0.279659 -0.197448 -0.000000 3 6 0 -0.283127 0.513783 1.199052 4 6 0 -0.283127 1.904260 1.202052 5 6 0 -0.282612 2.605325 0.000000 6 6 0 -0.283127 1.904260 -1.202052 7 6 0 -0.283127 0.513783 -1.199052 8 1 0 -0.287368 -0.025759 -2.141153 9 1 0 -0.287966 2.440207 -2.144073 10 1 0 -0.285848 3.688711 0.000000 11 1 0 -0.287966 2.440207 2.144073 12 1 0 -0.287368 -0.025759 2.141153 13 17 0 0.862842 -2.200034 -0.000000 14 1 0 -0.817119 -2.070118 0.895675 15 1 0 -0.817119 -2.070118 -0.895675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7970793 1.1255704 0.9676737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9491469119 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.70D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002180 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') 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) = -730.850029738 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.9991 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 -0.011259529 -1.055180381 0.453926396 2 6 -0.000279605 -0.026202991 0.025348548 3 6 -0.000251901 0.000824675 -0.003404822 4 6 0.000004855 0.001009881 0.000822043 5 6 -0.000000974 -0.000091281 -0.000952284 6 6 0.000016696 0.001009754 0.000822043 7 6 0.000269441 0.000819111 -0.003404822 8 1 -0.000293166 -0.000493566 -0.000045292 9 1 0.000023243 -0.000110624 0.000053278 10 1 -0.000000966 -0.000090485 -0.000022639 11 1 -0.000025598 -0.000110102 0.000053278 12 1 0.000282567 -0.000499710 -0.000045292 13 17 0.012150456 1.138673112 -0.496331410 14 1 -0.003241879 -0.029747494 0.011590487 15 1 0.002606359 -0.029809899 0.011590487 ------------------------------------------------------------------- Cartesian Forces: Max 1.138673112 RMS 0.252369613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.242203492 RMS 0.149735194 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.23D-01 DEPred=-2.24D-01 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9677D-01 Trust test= 1.44D+00 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.540 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07215032 RMS(Int)= 0.02323086 Iteration 2 RMS(Cart)= 0.02051135 RMS(Int)= 0.00880028 Iteration 3 RMS(Cart)= 0.00029739 RMS(Int)= 0.00879801 Iteration 4 RMS(Cart)= 0.00001397 RMS(Int)= 0.00879801 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00879801 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91624 0.01950 0.13222 0.00000 0.13222 3.04846 R2 2.25482 1.24220 0.37216 0.00000 0.37216 2.62698 R3 2.10970 0.00990 0.09350 0.00000 0.09350 2.20319 R4 2.10970 0.00990 0.09350 0.00000 0.09350 2.20319 R5 2.63452 -0.00191 -0.00920 0.00000 -0.00917 2.62534 R6 2.63452 -0.00191 -0.00920 0.00000 -0.00917 2.62534 R7 2.62763 0.00040 -0.00210 0.00000 -0.00210 2.62553 R8 2.05162 0.00028 0.00260 0.00000 0.00260 2.05422 R9 2.62965 0.00011 0.00195 0.00000 0.00193 2.63158 R10 2.04812 0.00000 -0.00032 0.00000 -0.00032 2.04781 R11 2.62965 0.00011 0.00195 0.00000 0.00193 2.63158 R12 2.04731 -0.00002 -0.00038 0.00000 -0.00038 2.04694 R13 2.62763 0.00040 -0.00210 0.00000 -0.00210 2.62553 R14 2.04812 0.00000 -0.00032 0.00000 -0.00032 2.04781 R15 2.05162 0.00028 0.00260 0.00000 0.00260 2.05422 A1 1.99341 0.01797 0.11082 0.00000 0.10927 2.10268 A2 1.85621 -0.02530 -0.17691 0.00000 -0.18438 1.67183 A3 1.85621 -0.02530 -0.17691 0.00000 -0.18438 1.67183 A4 1.94398 0.01798 0.14097 0.00000 0.13931 2.08329 A5 1.94398 0.01798 0.14097 0.00000 0.13931 2.08329 A6 1.86223 -0.00827 -0.04809 0.00000 -0.10014 1.76209 A7 2.10603 -0.00145 -0.00881 0.00000 -0.00885 2.09718 A8 2.10603 -0.00145 -0.00881 0.00000 -0.00885 2.09718 A9 2.07083 0.00288 0.01742 0.00000 0.01744 2.08827 A10 2.10833 -0.00134 -0.00869 0.00000 -0.00867 2.09966 A11 2.08612 0.00077 0.00448 0.00000 0.00447 2.09059 A12 2.08874 0.00057 0.00422 0.00000 0.00420 2.09294 A13 2.09663 -0.00045 -0.00169 0.00000 -0.00171 2.09492 A14 2.09021 0.00028 0.00001 0.00000 0.00002 2.09023 A15 2.09633 0.00017 0.00168 0.00000 0.00169 2.09802 A16 2.08561 0.00070 0.00335 0.00000 0.00330 2.08891 A17 2.09878 -0.00035 -0.00167 0.00000 -0.00165 2.09713 A18 2.09878 -0.00035 -0.00167 0.00000 -0.00165 2.09713 A19 2.09663 -0.00045 -0.00169 0.00000 -0.00171 2.09492 A20 2.09633 0.00017 0.00168 0.00000 0.00169 2.09802 A21 2.09021 0.00028 0.00001 0.00000 0.00002 2.09023 A22 2.10833 -0.00134 -0.00869 0.00000 -0.00867 2.09966 A23 2.08612 0.00077 0.00448 0.00000 0.00447 2.09059 A24 2.08874 0.00057 0.00422 0.00000 0.00420 2.09294 D1 -1.55773 0.00057 0.00479 0.00000 0.00472 -1.55302 D2 1.55773 -0.00057 -0.00479 0.00000 -0.00472 1.55302 D3 0.59371 0.01658 0.13272 0.00000 0.10759 0.70130 D4 -2.57401 0.01543 0.12315 0.00000 0.09816 -2.47586 D5 2.57401 -0.01543 -0.12315 0.00000 -0.09816 2.47586 D6 -0.59371 -0.01658 -0.13272 0.00000 -0.10759 -0.70130 D7 3.11031 -0.00129 -0.01186 0.00000 -0.01191 3.09840 D8 -0.03288 -0.00114 -0.00977 0.00000 -0.00983 -0.04271 D9 -0.00568 -0.00010 -0.00217 0.00000 -0.00214 -0.00782 D10 3.13432 0.00004 -0.00008 0.00000 -0.00006 3.13426 D11 -3.11031 0.00129 0.01186 0.00000 0.01191 -3.09840 D12 0.03288 0.00114 0.00977 0.00000 0.00983 0.04271 D13 0.00568 0.00010 0.00217 0.00000 0.00214 0.00782 D14 -3.13432 -0.00004 0.00008 0.00000 0.00006 -3.13426 D15 0.00247 0.00009 0.00144 0.00000 0.00141 0.00387 D16 3.13935 -0.00001 0.00055 0.00000 0.00053 3.13987 D17 -3.13753 -0.00006 -0.00066 0.00000 -0.00068 -3.13820 D18 -0.00065 -0.00016 -0.00155 0.00000 -0.00156 -0.00220 D19 0.00085 -0.00008 -0.00072 0.00000 -0.00074 0.00011 D20 3.13813 -0.00009 -0.00083 0.00000 -0.00082 3.13731 D21 -3.13601 0.00002 0.00017 0.00000 0.00014 -3.13587 D22 0.00127 0.00001 0.00007 0.00000 0.00006 0.00134 D23 -0.00085 0.00008 0.00072 0.00000 0.00074 -0.00011 D24 3.13601 -0.00002 -0.00017 0.00000 -0.00014 3.13587 D25 -3.13813 0.00009 0.00083 0.00000 0.00082 -3.13731 D26 -0.00127 -0.00001 -0.00007 0.00000 -0.00006 -0.00134 D27 -0.00247 -0.00009 -0.00144 0.00000 -0.00141 -0.00387 D28 3.13753 0.00006 0.00066 0.00000 0.00068 3.13820 D29 -3.13935 0.00001 -0.00055 0.00000 -0.00053 -3.13987 D30 0.00065 0.00016 0.00155 0.00000 0.00156 0.00220 Item Value Threshold Converged? Maximum Force 1.242203 0.000450 NO RMS Force 0.149735 0.000300 NO Maximum Displacement 0.452453 0.001800 NO RMS Displacement 0.087352 0.001200 NO Predicted change in Energy=-1.617085D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000856 0.080200 -0.077745 2 6 0 0.000273 0.025591 1.534503 3 6 0 1.201191 0.010490 2.232815 4 6 0 1.204322 0.015285 3.622173 5 6 0 0.000327 0.030628 4.321760 6 6 0 -1.203722 0.040980 3.622173 7 6 0 -1.200694 0.036120 2.232815 8 1 0 -2.141683 0.041026 1.688591 9 1 0 -2.145600 0.047581 4.158013 10 1 0 0.000324 0.030384 5.404951 11 1 0 2.146127 0.001785 4.158013 12 1 0 2.142071 -0.004685 1.688591 13 17 0 0.013887 1.301404 -0.741802 14 1 0 0.892399 -0.657478 -0.220072 15 1 0 -0.906225 -0.638285 -0.220072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613173 0.000000 3 C 2.604679 1.389270 0.000000 4 C 3.891264 2.410022 1.389369 0.000000 5 C 4.399784 2.787261 2.409599 1.392574 0.000000 6 C 3.891264 2.410022 2.777562 2.408181 1.392574 7 C 2.604679 1.389270 2.402022 2.777562 2.409599 8 H 2.777040 2.147547 3.387023 3.864602 3.394391 9 H 4.748682 3.389404 3.861188 3.392661 2.152232 10 H 5.482923 3.870451 3.391891 2.151311 1.083192 11 H 4.748682 3.389404 2.144613 1.083653 2.152232 12 H 2.777040 2.147547 1.087044 2.149072 3.394391 13 Cl 1.390137 2.609493 3.453187 4.702714 5.220605 14 H 1.165879 2.083508 2.560896 3.913151 4.679478 15 H 1.165879 2.083508 3.298298 4.432201 4.679478 6 7 8 9 10 6 C 0.000000 7 C 1.389369 0.000000 8 H 2.149072 1.087044 0.000000 9 H 1.083653 2.144613 2.469433 0.000000 10 H 2.151311 3.391891 4.289480 2.481964 0.000000 11 H 3.392661 3.861188 4.948222 4.291972 2.481964 12 H 3.864602 3.387023 4.283998 4.948222 4.289480 13 Cl 4.702714 3.453187 3.484515 5.499422 6.276803 14 H 4.432201 3.298298 3.651925 5.375330 5.736709 15 H 3.913151 2.560896 2.372934 4.601531 5.736709 11 12 13 14 15 11 H 0.000000 12 H 2.469433 0.000000 13 Cl 5.499422 3.484515 0.000000 14 H 4.601531 2.372934 2.209345 0.000000 15 H 5.375330 3.651925 2.209345 1.798726 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252896 -1.729821 0.000000 2 6 0 -0.313110 -0.117772 0.000000 3 6 0 -0.317822 0.580527 1.201011 4 6 0 -0.317822 1.969893 1.204091 5 6 0 -0.317757 2.669485 -0.000000 6 6 0 -0.317822 1.969893 -1.204091 7 6 0 -0.317822 0.580527 -1.201011 8 1 0 -0.321066 0.036289 -2.141999 9 1 0 -0.323134 2.505718 -2.145986 10 1 0 -0.321766 3.752669 -0.000000 11 1 0 -0.323134 2.505718 2.145986 12 1 0 -0.321066 0.036289 2.141999 13 17 0 0.970678 -2.389631 -0.000000 14 1 0 -0.980520 -1.874677 0.899363 15 1 0 -0.980520 -1.874677 -0.899363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6741109 1.0122783 0.8861995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 400.4591837247 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.93D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002230 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.137540531 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0018 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 -0.004441738 -0.416254990 0.231772947 2 6 0.000141916 0.013299559 -0.019679019 3 6 0.001694380 0.000778842 -0.001181181 4 6 -0.000337593 -0.001059933 0.002417406 5 6 0.000002387 0.000223693 -0.000942562 6 6 0.000314898 -0.001066895 0.002417406 7 6 -0.001677375 0.000814821 -0.001181181 8 1 0.000915140 0.000411734 0.000670548 9 1 0.000070880 -0.000058759 0.000470765 10 1 0.000001485 0.000139132 0.000157253 11 1 -0.000072118 -0.000057234 0.000470765 12 1 -0.000906146 0.000431169 0.000670548 13 17 0.003861346 0.361863821 -0.197114292 14 1 -0.020592179 0.020489561 -0.009474702 15 1 0.021024716 0.020045479 -0.009474702 ------------------------------------------------------------------- Cartesian Forces: Max 0.416254990 RMS 0.094196097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412084989 RMS 0.050052617 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.102 exceeds DXMaxT= 0.505 scaled by 0.916 Quartic linear search produced a step of 1.83141. Iteration 1 RMS(Cart)= 0.09641912 RMS(Int)= 0.06578522 Iteration 2 RMS(Cart)= 0.05538811 RMS(Int)= 0.03775493 Iteration 3 RMS(Cart)= 0.02219153 RMS(Int)= 0.02125211 Iteration 4 RMS(Cart)= 0.00732768 RMS(Int)= 0.01977103 Iteration 5 RMS(Cart)= 0.00004479 RMS(Int)= 0.01977101 Iteration 6 RMS(Cart)= 0.00000463 RMS(Int)= 0.01977101 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.01977101 ClnCor: largest displacement from symmetrization is 5.66D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04846 -0.01617 0.24214 0.00000 0.24214 3.29060 R2 2.62698 0.41208 0.68158 0.00000 0.68158 3.30856 R3 2.20319 -0.02755 0.17123 0.00000 0.17123 2.37442 R4 2.20319 -0.02755 0.17123 0.00000 0.17123 2.37442 R5 2.62534 0.00198 -0.01680 0.00000 -0.01672 2.60862 R6 2.62534 0.00198 -0.01680 0.00000 -0.01672 2.60862 R7 2.62553 0.00249 -0.00385 0.00000 -0.00385 2.62168 R8 2.05422 -0.00113 0.00476 0.00000 0.00476 2.05897 R9 2.63158 -0.00086 0.00353 0.00000 0.00345 2.63504 R10 2.04781 0.00017 -0.00058 0.00000 -0.00058 2.04723 R11 2.63158 -0.00086 0.00353 0.00000 0.00345 2.63504 R12 2.04694 0.00016 -0.00069 0.00000 -0.00069 2.04625 R13 2.62553 0.00249 -0.00385 0.00000 -0.00385 2.62168 R14 2.04781 0.00017 -0.00058 0.00000 -0.00058 2.04723 R15 2.05422 -0.00113 0.00476 0.00000 0.00476 2.05897 A1 2.10268 -0.00875 0.20012 0.00000 0.18646 2.28914 A2 1.67183 0.02156 -0.33767 0.00000 -0.32469 1.34714 A3 1.67183 0.02156 -0.33767 0.00000 -0.32469 1.34714 A4 2.08329 -0.01025 0.25513 0.00000 0.23859 2.32188 A5 2.08329 -0.01025 0.25513 0.00000 0.23859 2.32188 A6 1.76209 -0.00406 -0.18340 0.00000 -0.30531 1.45678 A7 2.09718 0.00085 -0.01621 0.00000 -0.01635 2.08083 A8 2.09718 0.00085 -0.01621 0.00000 -0.01635 2.08083 A9 2.08827 -0.00169 0.03194 0.00000 0.03202 2.12029 A10 2.09966 0.00044 -0.01587 0.00000 -0.01578 2.08388 A11 2.09059 -0.00009 0.00818 0.00000 0.00813 2.09872 A12 2.09294 -0.00035 0.00769 0.00000 0.00764 2.10058 A13 2.09492 0.00020 -0.00313 0.00000 -0.00320 2.09172 A14 2.09023 0.00036 0.00003 0.00000 0.00006 2.09029 A15 2.09802 -0.00055 0.00309 0.00000 0.00313 2.10115 A16 2.08891 0.00042 0.00605 0.00000 0.00590 2.09481 A17 2.09713 -0.00021 -0.00303 0.00000 -0.00295 2.09418 A18 2.09713 -0.00021 -0.00303 0.00000 -0.00295 2.09418 A19 2.09492 0.00020 -0.00313 0.00000 -0.00320 2.09172 A20 2.09802 -0.00055 0.00309 0.00000 0.00313 2.10115 A21 2.09023 0.00036 0.00003 0.00000 0.00006 2.09029 A22 2.09966 0.00044 -0.01587 0.00000 -0.01578 2.08388 A23 2.09059 -0.00009 0.00818 0.00000 0.00813 2.09872 A24 2.09294 -0.00035 0.00769 0.00000 0.00764 2.10058 D1 -1.55302 -0.00018 0.00864 0.00000 0.00839 -1.54463 D2 1.55302 0.00018 -0.00864 0.00000 -0.00839 1.54463 D3 0.70130 -0.00081 0.19704 0.00000 0.14426 0.84555 D4 -2.47586 -0.00045 0.17976 0.00000 0.12748 -2.34837 D5 2.47586 0.00045 -0.17976 0.00000 -0.12748 2.34837 D6 -0.70130 0.00081 -0.19704 0.00000 -0.14426 -0.84555 D7 3.09840 0.00097 -0.02181 0.00000 -0.02197 3.07643 D8 -0.04271 0.00064 -0.01800 0.00000 -0.01820 -0.06091 D9 -0.00782 0.00056 -0.00392 0.00000 -0.00379 -0.01161 D10 3.13426 0.00023 -0.00010 0.00000 -0.00002 3.13424 D11 -3.09840 -0.00097 0.02181 0.00000 0.02197 -3.07643 D12 0.04271 -0.00064 0.01800 0.00000 0.01820 0.06091 D13 0.00782 -0.00056 0.00392 0.00000 0.00379 0.01161 D14 -3.13426 -0.00023 0.00010 0.00000 0.00002 -3.13424 D15 0.00387 -0.00031 0.00258 0.00000 0.00245 0.00633 D16 3.13987 -0.00022 0.00097 0.00000 0.00089 3.14076 D17 -3.13820 0.00002 -0.00124 0.00000 -0.00132 -3.13953 D18 -0.00220 0.00011 -0.00285 0.00000 -0.00289 -0.00509 D19 0.00011 0.00008 -0.00136 0.00000 -0.00142 -0.00131 D20 3.13731 0.00011 -0.00150 0.00000 -0.00149 3.13583 D21 -3.13587 -0.00002 0.00026 0.00000 0.00017 -3.13570 D22 0.00134 0.00001 0.00012 0.00000 0.00010 0.00144 D23 -0.00011 -0.00008 0.00136 0.00000 0.00142 0.00131 D24 3.13587 0.00002 -0.00026 0.00000 -0.00017 3.13570 D25 -3.13731 -0.00011 0.00150 0.00000 0.00149 -3.13583 D26 -0.00134 -0.00001 -0.00012 0.00000 -0.00010 -0.00144 D27 -0.00387 0.00031 -0.00258 0.00000 -0.00245 -0.00633 D28 3.13820 -0.00002 0.00124 0.00000 0.00132 3.13953 D29 -3.13987 0.00022 -0.00097 0.00000 -0.00089 -3.14076 D30 0.00220 -0.00011 0.00285 0.00000 0.00289 0.00509 Item Value Threshold Converged? Maximum Force 0.412085 0.000450 NO RMS Force 0.050053 0.000300 NO Maximum Displacement 0.917227 0.001800 NO RMS Displacement 0.160080 0.001200 NO Predicted change in Energy=-3.413573D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001784 0.167224 -0.172162 2 6 0 0.000455 0.042653 1.564685 3 6 0 1.204525 0.013027 2.239149 4 6 0 1.207722 -0.007478 3.626329 5 6 0 -0.000060 -0.005667 4.323188 6 6 0 -1.207606 0.018295 3.626329 7 6 0 -1.203972 0.038728 2.239149 8 1 0 -2.142686 0.055578 1.686269 9 1 0 -2.149423 0.014328 4.161682 10 1 0 -0.000289 -0.027051 5.405803 11 1 0 2.149239 -0.031542 4.161682 12 1 0 2.143384 0.009842 1.686269 13 17 0 0.016693 1.564389 -1.227178 14 1 0 0.828400 -0.754575 0.041757 15 1 0 -0.844313 -0.736726 0.041757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.741309 0.000000 3 C 2.699034 1.380421 0.000000 4 C 3.989153 2.389640 1.387334 0.000000 5 C 4.498674 2.758926 2.407196 1.394401 0.000000 6 C 3.989153 2.389640 2.782566 2.415466 1.394401 7 C 2.699034 1.380421 2.408634 2.782566 2.407196 8 H 2.839892 2.146626 3.392831 3.872084 3.398225 9 H 4.840793 3.371523 3.865889 3.399632 2.155515 10 H 5.581348 3.841750 3.388344 2.150861 1.082827 11 H 4.840793 3.371523 2.142569 1.083345 2.155515 12 H 2.839892 2.146626 1.089561 2.153972 3.398225 13 Cl 1.750814 3.179692 3.979082 5.238878 5.768181 14 H 1.256490 1.907977 2.357799 3.681195 4.424687 15 H 1.256490 1.907977 3.096514 4.194259 4.424687 6 7 8 9 10 6 C 0.000000 7 C 1.387334 0.000000 8 H 2.153972 1.089561 0.000000 9 H 1.083345 2.142569 2.475765 0.000000 10 H 2.150861 3.388344 4.293207 2.483612 0.000000 11 H 3.399632 3.865889 4.955389 4.298907 2.483612 12 H 3.872084 3.392831 4.286314 4.955389 4.293207 13 Cl 5.238878 3.979082 3.927799 6.011202 6.821247 14 H 4.194259 3.096514 3.491149 5.141247 5.476222 15 H 3.681195 2.357799 2.240075 4.386476 5.476222 11 12 13 14 15 11 H 0.000000 12 H 2.475765 0.000000 13 Cl 6.011202 3.927799 0.000000 14 H 4.386476 2.240075 2.765258 0.000000 15 H 5.141247 3.491149 2.765258 1.672809 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262810 -1.698821 0.000000 2 6 0 -0.361748 0.039675 0.000000 3 6 0 -0.368571 0.714314 1.204317 4 6 0 -0.368571 2.101644 1.207733 5 6 0 -0.369365 2.798591 -0.000000 6 6 0 -0.368571 2.101644 -1.207733 7 6 0 -0.368571 0.714314 -1.204317 8 1 0 -0.369897 0.161393 -2.143157 9 1 0 -0.374687 2.637146 -2.149454 10 1 0 -0.374774 3.881404 -0.000000 11 1 0 -0.374687 2.637146 2.149454 12 1 0 -0.369897 0.161393 2.143157 13 17 0 1.118715 -2.774338 -0.000000 14 1 0 -1.172481 -1.471455 0.836404 15 1 0 -1.172481 -1.471455 -0.836404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903318 0.8331826 0.7475339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 377.7679691669 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 3.23D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 0.001643 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.147718599 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0037 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 -0.001647423 -0.154387299 0.126222687 2 6 0.000579288 0.054287694 -0.047454758 3 6 0.008369720 0.001441909 0.001929273 4 6 -0.001465908 -0.004426955 0.004550082 5 6 0.000007719 0.000723419 -0.000575180 6 6 0.001371107 -0.004457228 0.004550082 7 6 -0.008337045 0.001620182 0.001929273 8 1 0.003081906 0.002081921 0.001926589 9 1 0.000131015 -0.000083085 0.000873401 10 1 0.000006833 0.000640360 0.000386450 11 1 -0.000132758 -0.000080270 0.000873401 12 1 -0.003036778 0.002147212 0.001926589 13 17 -0.000177434 -0.016628132 0.014166117 14 1 -0.012887258 0.058704321 -0.055652003 15 1 0.014137015 0.058415952 -0.055652003 ------------------------------------------------------------------- Cartesian Forces: Max 0.154387299 RMS 0.036252356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076894513 RMS 0.019817997 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.547 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of -0.53645. Iteration 1 RMS(Cart)= 0.07547544 RMS(Int)= 0.02205518 Iteration 2 RMS(Cart)= 0.02121462 RMS(Int)= 0.00218086 Iteration 3 RMS(Cart)= 0.00002095 RMS(Int)= 0.00218081 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00218081 ClnCor: largest displacement from symmetrization is 2.36D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29060 -0.03287 -0.12990 0.00000 -0.12990 3.16070 R2 3.30856 -0.02181 -0.36563 0.00000 -0.36563 2.94293 R3 2.37442 -0.06102 -0.09186 0.00000 -0.09186 2.28257 R4 2.37442 -0.06102 -0.09186 0.00000 -0.09186 2.28257 R5 2.60862 0.00955 0.00897 0.00000 0.00896 2.61758 R6 2.60862 0.00955 0.00897 0.00000 0.00896 2.61758 R7 2.62168 0.00539 0.00206 0.00000 0.00206 2.62375 R8 2.05897 -0.00360 -0.00255 0.00000 -0.00255 2.05642 R9 2.63504 -0.00184 -0.00185 0.00000 -0.00184 2.63320 R10 2.04723 0.00032 0.00031 0.00000 0.00031 2.04754 R11 2.63504 -0.00184 -0.00185 0.00000 -0.00184 2.63320 R12 2.04625 0.00037 0.00037 0.00000 0.00037 2.04662 R13 2.62168 0.00539 0.00206 0.00000 0.00206 2.62375 R14 2.04723 0.00032 0.00031 0.00000 0.00031 2.04754 R15 2.05897 -0.00360 -0.00255 0.00000 -0.00255 2.05642 A1 2.28914 -0.03749 -0.10002 0.00000 -0.09896 2.19018 A2 1.34714 0.07689 0.17418 0.00000 0.17431 1.52145 A3 1.34714 0.07689 0.17418 0.00000 0.17431 1.52145 A4 2.32188 -0.04023 -0.12799 0.00000 -0.12678 2.19510 A5 2.32188 -0.04023 -0.12799 0.00000 -0.12678 2.19510 A6 1.45678 0.03410 0.16378 0.00000 0.17697 1.63374 A7 2.08083 0.00378 0.00877 0.00000 0.00879 2.08963 A8 2.08083 0.00378 0.00877 0.00000 0.00879 2.08963 A9 2.12029 -0.00745 -0.01718 0.00000 -0.01719 2.10310 A10 2.08388 0.00188 0.00847 0.00000 0.00845 2.09233 A11 2.09872 -0.00087 -0.00436 0.00000 -0.00435 2.09436 A12 2.10058 -0.00101 -0.00410 0.00000 -0.00409 2.09649 A13 2.09172 0.00160 0.00172 0.00000 0.00173 2.09345 A14 2.09029 0.00005 -0.00003 0.00000 -0.00004 2.09025 A15 2.10115 -0.00164 -0.00168 0.00000 -0.00168 2.09947 A16 2.09481 0.00051 -0.00317 0.00000 -0.00314 2.09167 A17 2.09418 -0.00025 0.00158 0.00000 0.00157 2.09575 A18 2.09418 -0.00025 0.00158 0.00000 0.00157 2.09575 A19 2.09172 0.00160 0.00172 0.00000 0.00173 2.09345 A20 2.10115 -0.00164 -0.00168 0.00000 -0.00168 2.09947 A21 2.09029 0.00005 -0.00003 0.00000 -0.00004 2.09025 A22 2.08388 0.00188 0.00847 0.00000 0.00845 2.09233 A23 2.09872 -0.00087 -0.00436 0.00000 -0.00435 2.09436 A24 2.10058 -0.00101 -0.00410 0.00000 -0.00409 2.09649 D1 -1.54463 -0.00101 -0.00450 0.00000 -0.00446 -1.54909 D2 1.54463 0.00101 0.00450 0.00000 0.00446 1.54909 D3 0.84555 -0.00253 -0.07739 0.00000 -0.07122 0.77434 D4 -2.34837 -0.00051 -0.06839 0.00000 -0.06230 -2.41067 D5 2.34837 0.00051 0.06839 0.00000 0.06230 2.41067 D6 -0.84555 0.00253 0.07739 0.00000 0.07122 -0.77434 D7 3.07643 0.00434 0.01179 0.00000 0.01181 3.08824 D8 -0.06091 0.00331 0.00976 0.00000 0.00980 -0.05111 D9 -0.01161 0.00192 0.00203 0.00000 0.00201 -0.00959 D10 3.13424 0.00088 0.00001 0.00000 -0.00000 3.13424 D11 -3.07643 -0.00434 -0.01179 0.00000 -0.01181 -3.08824 D12 0.06091 -0.00331 -0.00976 0.00000 -0.00980 0.05111 D13 0.01161 -0.00192 -0.00203 0.00000 -0.00201 0.00959 D14 -3.13424 -0.00088 -0.00001 0.00000 0.00000 -3.13424 D15 0.00633 -0.00106 -0.00132 0.00000 -0.00130 0.00503 D16 3.14076 -0.00061 -0.00048 0.00000 -0.00046 3.14030 D17 -3.13953 -0.00003 0.00071 0.00000 0.00072 -3.13880 D18 -0.00509 0.00042 0.00155 0.00000 0.00156 -0.00354 D19 -0.00131 0.00033 0.00076 0.00000 0.00077 -0.00054 D20 3.13583 0.00052 0.00080 0.00000 0.00079 3.13662 D21 -3.13570 -0.00013 -0.00009 0.00000 -0.00007 -3.13577 D22 0.00144 0.00006 -0.00005 0.00000 -0.00005 0.00139 D23 0.00131 -0.00033 -0.00076 0.00000 -0.00077 0.00054 D24 3.13570 0.00013 0.00009 0.00000 0.00007 3.13577 D25 -3.13583 -0.00052 -0.00080 0.00000 -0.00079 -3.13662 D26 -0.00144 -0.00006 0.00005 0.00000 0.00005 -0.00139 D27 -0.00633 0.00106 0.00132 0.00000 0.00130 -0.00503 D28 3.13953 0.00003 -0.00071 0.00000 -0.00072 3.13880 D29 -3.14076 0.00061 0.00048 0.00000 0.00046 -3.14030 D30 0.00509 -0.00042 -0.00155 0.00000 -0.00156 0.00354 Item Value Threshold Converged? Maximum Force 0.076895 0.000450 NO RMS Force 0.019818 0.000300 NO Maximum Displacement 0.505769 0.001800 NO RMS Displacement 0.087030 0.001200 NO Predicted change in Energy=-1.639269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001287 0.120630 -0.121588 2 6 0 0.000373 0.034969 1.548788 3 6 0 1.202796 0.013034 2.236080 4 6 0 1.205928 0.006160 3.624485 5 6 0 0.000163 0.015259 4.322832 6 6 0 -1.205522 0.031892 3.624485 7 6 0 -1.202244 0.038697 2.236080 8 1 0 -2.142197 0.049059 1.687824 9 1 0 -2.147363 0.033608 4.160142 10 1 0 0.000056 0.005264 5.405808 11 1 0 2.147591 -0.012222 4.160142 12 1 0 2.142756 0.003335 1.687824 13 17 0 0.015294 1.433231 -0.959537 14 1 0 0.872972 -0.715341 -0.104328 15 1 0 -0.888037 -0.696550 -0.104328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.672571 0.000000 3 C 2.648357 1.385162 0.000000 4 C 3.936664 2.400565 1.388426 0.000000 5 C 4.445668 2.774114 2.408499 1.393428 0.000000 6 C 3.936664 2.400565 2.779932 2.411587 1.393428 7 C 2.648357 1.385162 2.405178 2.779932 2.408499 8 H 2.805997 2.147123 3.389818 3.868131 3.396191 9 H 4.791396 3.381115 3.863419 3.395915 2.153757 10 H 5.528600 3.857134 3.390254 2.151102 1.083022 11 H 4.791396 3.381115 2.143662 1.083510 2.153757 12 H 2.805997 2.147123 1.088211 2.151351 3.396191 13 Cl 1.557329 2.871768 3.693113 4.946453 5.469395 14 H 1.207882 2.014246 2.473221 3.812542 4.571140 15 H 1.207882 2.014246 3.217546 4.333883 4.571140 6 7 8 9 10 6 C 0.000000 7 C 1.388426 0.000000 8 H 2.151351 1.088211 0.000000 9 H 1.083510 2.143662 2.472371 0.000000 10 H 2.151102 3.390254 4.291220 2.482719 0.000000 11 H 3.395915 3.863419 4.951605 4.295198 2.482719 12 H 3.868131 3.389818 4.285198 4.951605 4.291220 13 Cl 4.946453 3.693113 3.684999 5.731241 6.523567 14 H 4.333883 3.217546 3.589897 5.279114 5.625198 15 H 3.812542 2.473221 2.310987 4.506078 5.625198 11 12 13 14 15 11 H 0.000000 12 H 2.472371 0.000000 13 Cl 5.731241 3.684999 0.000000 14 H 4.506078 2.310987 2.466445 0.000000 15 H 5.279114 3.589897 2.466445 1.761109 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260513 -1.717415 -0.000000 2 6 0 -0.337950 -0.046638 -0.000000 3 6 0 -0.343668 0.640690 1.202589 4 6 0 -0.343668 2.029113 1.205794 5 6 0 -0.343995 2.727469 0.000000 6 6 0 -0.343668 2.029113 -1.205794 7 6 0 -0.343668 0.640690 -1.202589 8 1 0 -0.346037 0.092440 -2.142599 9 1 0 -0.349363 2.564804 -2.147599 10 1 0 -0.348655 3.810482 0.000000 11 1 0 -0.349363 2.564804 2.147599 12 1 0 -0.346037 0.092440 2.142599 13 17 0 1.048018 -2.561820 -0.000000 14 1 0 -1.087040 -1.696084 0.880555 15 1 0 -1.087040 -1.696084 -0.880555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126531 0.9247287 0.8199075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.9331194935 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 3.12D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000160 Ang= -0.02 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001896 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A") (A") (A") (A") (A') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -731.188139713 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.002416688 -0.226478561 0.154012659 2 6 0.000382831 0.035876834 -0.038643469 3 6 0.004267819 0.000914940 0.000133301 4 6 -0.000895410 -0.002633366 0.003497786 5 6 0.000005055 0.000473723 -0.000774916 6 6 0.000839013 -0.002651874 0.003497786 7 6 -0.004247323 0.001005803 0.000133301 8 1 0.001927837 0.001177738 0.001258165 9 1 0.000103661 -0.000051991 0.000691533 10 1 0.000003766 0.000352888 0.000272688 11 1 -0.000104747 -0.000049768 0.000691533 12 1 -0.001902266 0.001218608 0.001258165 13 17 0.001073086 0.100563658 -0.063810957 14 1 -0.022042564 0.045381033 -0.031108787 15 1 0.023005931 0.044900334 -0.031108787 ------------------------------------------------------------------- Cartesian Forces: Max 0.226478561 RMS 0.046928913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119104733 RMS 0.019937233 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01558 0.02144 0.02167 0.02174 Eigenvalues --- 0.02192 0.02207 0.02207 0.02207 0.02207 Eigenvalues --- 0.06092 0.08562 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17188 0.22000 Eigenvalues --- 0.22000 0.22655 0.23462 0.24976 0.26833 Eigenvalues --- 0.33911 0.34621 0.35399 0.35405 0.35527 Eigenvalues --- 0.35527 0.35576 0.42428 0.42505 0.46377 Eigenvalues --- 0.46728 0.47139 0.47146 0.59895 RFO step: Lambda=-5.54538986D-02 EMin= 6.57151663D-03 Quartic linear search produced a step of -0.00265. Iteration 1 RMS(Cart)= 0.06128767 RMS(Int)= 0.00689628 Iteration 2 RMS(Cart)= 0.00625862 RMS(Int)= 0.00324518 Iteration 3 RMS(Cart)= 0.00008920 RMS(Int)= 0.00324474 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00324474 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00324474 ClnCor: largest displacement from symmetrization is 6.88D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16070 -0.02977 0.00034 -0.03929 -0.03895 3.12175 R2 2.94293 0.11910 0.00097 0.14787 0.14884 3.09176 R3 2.28257 -0.04776 0.00024 -0.09116 -0.09092 2.19165 R4 2.28257 -0.04776 0.00024 -0.09116 -0.09092 2.19165 R5 2.61758 0.00516 -0.00002 0.00796 0.00794 2.62552 R6 2.61758 0.00516 -0.00002 0.00796 0.00794 2.62552 R7 2.62375 0.00395 -0.00001 0.00697 0.00697 2.63071 R8 2.05642 -0.00229 0.00001 -0.00495 -0.00495 2.05147 R9 2.63320 -0.00145 0.00000 -0.00265 -0.00265 2.63055 R10 2.04754 0.00025 -0.00000 0.00052 0.00052 2.04806 R11 2.63320 -0.00145 0.00000 -0.00265 -0.00265 2.63055 R12 2.04662 0.00027 -0.00000 0.00055 0.00055 2.04717 R13 2.62375 0.00395 -0.00001 0.00697 0.00697 2.63071 R14 2.04754 0.00025 -0.00000 0.00052 0.00052 2.04806 R15 2.05642 -0.00229 0.00001 -0.00495 -0.00495 2.05147 A1 2.19018 -0.02455 0.00026 -0.06052 -0.06171 2.12847 A2 1.52145 0.05201 -0.00046 0.18901 0.18479 1.70624 A3 1.52145 0.05201 -0.00046 0.18901 0.18479 1.70624 A4 2.19510 -0.02686 0.00034 -0.10671 -0.10772 2.08738 A5 2.19510 -0.02686 0.00034 -0.10671 -0.10772 2.08738 A6 1.63374 0.01155 -0.00047 0.03242 0.01268 1.64642 A7 2.08963 0.00228 -0.00002 0.00459 0.00451 2.09413 A8 2.08963 0.00228 -0.00002 0.00459 0.00451 2.09413 A9 2.10310 -0.00451 0.00005 -0.00844 -0.00843 2.09467 A10 2.09233 0.00127 -0.00002 0.00285 0.00282 2.09515 A11 2.09436 -0.00052 0.00001 -0.00086 -0.00086 2.09350 A12 2.09649 -0.00075 0.00001 -0.00198 -0.00198 2.09451 A13 2.09345 0.00083 -0.00000 0.00144 0.00142 2.09487 A14 2.09025 0.00025 0.00000 0.00222 0.00222 2.09247 A15 2.09947 -0.00108 0.00000 -0.00363 -0.00363 2.09584 A16 2.09167 0.00032 0.00001 -0.00002 -0.00003 2.09164 A17 2.09575 -0.00016 -0.00000 0.00001 0.00002 2.09577 A18 2.09575 -0.00016 -0.00000 0.00001 0.00002 2.09577 A19 2.09345 0.00083 -0.00000 0.00144 0.00142 2.09487 A20 2.09947 -0.00108 0.00000 -0.00363 -0.00363 2.09584 A21 2.09025 0.00025 0.00000 0.00222 0.00222 2.09247 A22 2.09233 0.00127 -0.00002 0.00285 0.00282 2.09515 A23 2.09436 -0.00052 0.00001 -0.00086 -0.00086 2.09350 A24 2.09649 -0.00075 0.00001 -0.00198 -0.00198 2.09451 D1 -1.54909 -0.00064 0.00001 -0.00972 -0.00976 -1.55885 D2 1.54909 0.00064 -0.00001 0.00972 0.00976 1.55885 D3 0.77434 -0.00369 0.00019 -0.01600 -0.02483 0.74951 D4 -2.41067 -0.00241 0.00017 0.00343 -0.00531 -2.41598 D5 2.41067 0.00241 -0.00017 -0.00343 0.00531 2.41598 D6 -0.77434 0.00369 -0.00019 0.01600 0.02483 -0.74951 D7 3.08824 0.00260 -0.00003 0.03455 0.03449 3.12273 D8 -0.05111 0.00194 -0.00003 0.02595 0.02588 -0.02523 D9 -0.00959 0.00113 -0.00001 0.01462 0.01463 0.00504 D10 3.13424 0.00048 0.00000 0.00603 0.00603 3.14027 D11 -3.08824 -0.00260 0.00003 -0.03455 -0.03449 -3.12273 D12 0.05111 -0.00194 0.00003 -0.02595 -0.02588 0.02523 D13 0.00959 -0.00113 0.00001 -0.01462 -0.01463 -0.00504 D14 -3.13424 -0.00048 -0.00000 -0.00603 -0.00603 -3.14027 D15 0.00503 -0.00064 0.00000 -0.00853 -0.00857 -0.00354 D16 3.14030 -0.00039 0.00000 -0.00513 -0.00516 3.13514 D17 -3.13880 0.00001 -0.00000 0.00008 0.00004 -3.13876 D18 -0.00354 0.00027 -0.00000 0.00348 0.00346 -0.00008 D19 -0.00054 0.00020 -0.00000 0.00261 0.00258 0.00204 D20 3.13662 0.00029 -0.00000 0.00381 0.00381 3.14044 D21 -3.13577 -0.00006 0.00000 -0.00083 -0.00087 -3.13664 D22 0.00139 0.00003 0.00000 0.00037 0.00037 0.00176 D23 0.00054 -0.00020 0.00000 -0.00261 -0.00258 -0.00204 D24 3.13577 0.00006 -0.00000 0.00083 0.00087 3.13664 D25 -3.13662 -0.00029 0.00000 -0.00381 -0.00381 -3.14044 D26 -0.00139 -0.00003 -0.00000 -0.00037 -0.00037 -0.00176 D27 -0.00503 0.00064 -0.00000 0.00853 0.00857 0.00354 D28 3.13880 -0.00001 0.00000 -0.00008 -0.00004 3.13876 D29 -3.14030 0.00039 -0.00000 0.00513 0.00516 -3.13514 D30 0.00354 -0.00027 0.00000 -0.00348 -0.00346 0.00008 Item Value Threshold Converged? Maximum Force 0.119105 0.000450 NO RMS Force 0.019937 0.000300 NO Maximum Displacement 0.294485 0.001800 NO RMS Displacement 0.057624 0.001200 NO Predicted change in Energy=-3.170868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000585 0.054829 -0.089989 2 6 0 0.000275 0.025769 1.561716 3 6 0 1.203548 0.015091 2.256230 4 6 0 1.204782 0.013337 3.648342 5 6 0 0.000283 0.026549 4.346012 6 6 0 -1.204223 0.039043 3.648342 7 6 0 -1.202952 0.040770 2.256230 8 1 0 -2.142523 0.047856 1.712475 9 1 0 -2.144322 0.044707 4.187577 10 1 0 0.000257 0.024110 5.429323 11 1 0 2.144787 -0.001061 4.187577 12 1 0 2.143056 0.002126 1.712475 13 17 0 0.015558 1.457970 -0.931274 14 1 0 0.842818 -0.724111 -0.260163 15 1 0 -0.858078 -0.705961 -0.260163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.651960 0.000000 3 C 2.636938 1.389363 0.000000 4 C 3.927713 2.409357 1.392114 0.000000 5 C 4.436091 2.784297 2.411466 1.392026 0.000000 6 C 3.927713 2.409357 2.781351 2.409143 1.392026 7 C 2.636938 1.389363 2.406638 2.781351 2.411466 8 H 2.800328 2.148208 3.390123 3.866940 3.395231 9 H 4.785217 3.390399 3.865128 3.392382 2.150526 10 H 5.519397 3.867607 3.393598 2.150091 1.083313 11 H 4.785217 3.390399 2.148557 1.083786 2.150526 12 H 2.800328 2.148208 1.085593 2.151294 3.395231 13 Cl 1.636089 2.875140 3.695051 4.947130 5.467993 14 H 1.159769 2.142765 2.647410 3.993903 4.742384 15 H 1.159769 2.142765 3.332034 4.477632 4.742384 6 7 8 9 10 6 C 0.000000 7 C 1.392114 0.000000 8 H 2.151294 1.085593 0.000000 9 H 1.083786 2.148557 2.475105 0.000000 10 H 2.150091 3.393598 4.290341 2.478220 0.000000 11 H 3.392382 3.865128 4.950713 4.289353 2.478220 12 H 3.866940 3.390123 4.285823 4.950713 4.290341 13 Cl 4.947130 3.695051 3.692579 5.732803 6.520228 14 H 4.477632 3.332034 3.660532 5.412622 5.799999 15 H 3.993903 2.647410 2.471708 4.690450 5.799999 11 12 13 14 15 11 H 0.000000 12 H 2.475105 0.000000 13 Cl 5.732803 3.692579 0.000000 14 H 4.690450 2.471708 2.428215 0.000000 15 H 5.412622 3.660532 2.428215 1.700993 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322556 -1.705325 -0.000000 2 6 0 -0.349553 -0.053586 0.000000 3 6 0 -0.346523 0.640925 1.203319 4 6 0 -0.346523 2.033038 1.204572 5 6 0 -0.345291 2.730708 0.000000 6 6 0 -0.346523 2.033038 -1.204572 7 6 0 -0.346523 0.640925 -1.203319 8 1 0 -0.350142 0.097174 -2.142912 9 1 0 -0.350215 2.572279 -2.144677 10 1 0 -0.346375 3.814020 0.000000 11 1 0 -0.350215 2.572279 2.144677 12 1 0 -0.350142 0.097174 2.142912 13 17 0 1.079611 -2.548364 -0.000000 14 1 0 -1.092678 -1.874537 0.850496 15 1 0 -1.092678 -1.874537 -0.850496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229987 0.9210966 0.8203450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 386.9174114826 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 3.05D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002446 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') 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) = -731.230724199 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0032 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 -0.001585880 -0.148619837 0.091581639 2 6 0.000222952 0.020893825 -0.043525255 3 6 0.001472525 -0.000250657 0.000414422 4 6 -0.000313887 -0.001066405 0.000176323 5 6 0.000001493 0.000139911 -0.000551132 6 6 0.000291060 -0.001072861 0.000176323 7 6 -0.001477538 -0.000219178 0.000414422 8 1 0.000703907 0.000732266 0.000461126 9 1 0.000048561 0.000026343 -0.000021158 10 1 0.000001267 0.000118765 0.000113639 11 1 -0.000047988 0.000027374 -0.000021158 12 1 -0.000688121 0.000747120 0.000461126 13 17 0.000580839 0.054433033 -0.031421643 14 1 -0.011756689 0.037184821 -0.009129336 15 1 0.012547498 0.036925478 -0.009129336 ------------------------------------------------------------------- Cartesian Forces: Max 0.148619837 RMS 0.029806027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062844979 RMS 0.012136673 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -4.26D-02 DEPred=-3.17D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1309D+00 Trust test= 1.34D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01552 0.02156 0.02167 0.02175 Eigenvalues --- 0.02193 0.02207 0.02207 0.02207 0.02208 Eigenvalues --- 0.05903 0.08030 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16165 0.21970 Eigenvalues --- 0.22000 0.22001 0.23518 0.24993 0.28524 Eigenvalues --- 0.34621 0.34697 0.35399 0.35429 0.35527 Eigenvalues --- 0.35530 0.35576 0.42493 0.42545 0.46379 Eigenvalues --- 0.46729 0.47139 0.47253 0.64228 RFO step: Lambda=-2.62413151D-02 EMin= 6.57151663D-03 Quartic linear search produced a step of 1.44808. Iteration 1 RMS(Cart)= 0.06088178 RMS(Int)= 0.01968309 Iteration 2 RMS(Cart)= 0.01774034 RMS(Int)= 0.01378504 Iteration 3 RMS(Cart)= 0.00051738 RMS(Int)= 0.01378045 Iteration 4 RMS(Cart)= 0.00004257 RMS(Int)= 0.01378043 Iteration 5 RMS(Cart)= 0.00000312 RMS(Int)= 0.01378043 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.01378043 ClnCor: largest displacement from symmetrization is 3.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12175 -0.04225 -0.05640 -0.19029 -0.24669 2.87506 R2 3.09176 0.06284 0.21552 0.03914 0.25467 3.34643 R3 2.19165 -0.03217 -0.13166 -0.06355 -0.19521 1.99644 R4 2.19165 -0.03217 -0.13166 -0.06355 -0.19521 1.99644 R5 2.62552 0.00105 0.01150 -0.00753 0.00401 2.62953 R6 2.62552 0.00105 0.01150 -0.00753 0.00401 2.62953 R7 2.63071 -0.00006 0.01009 -0.00864 0.00145 2.63217 R8 2.05147 -0.00084 -0.00716 0.00138 -0.00578 2.04569 R9 2.63055 -0.00038 -0.00383 0.00164 -0.00224 2.62831 R10 2.04806 -0.00005 0.00075 -0.00102 -0.00026 2.04780 R11 2.63055 -0.00038 -0.00383 0.00164 -0.00224 2.62831 R12 2.04717 0.00011 0.00080 -0.00006 0.00073 2.04790 R13 2.63071 -0.00006 0.01009 -0.00864 0.00145 2.63217 R14 2.04806 -0.00005 0.00075 -0.00102 -0.00026 2.04780 R15 2.05147 -0.00084 -0.00716 0.00138 -0.00578 2.04569 A1 2.12847 -0.01794 -0.08936 -0.07048 -0.15210 1.97637 A2 1.70624 0.02358 0.26758 -0.00192 0.23165 1.93789 A3 1.70624 0.02358 0.26758 -0.00192 0.23165 1.93789 A4 2.08738 -0.01370 -0.15599 -0.04318 -0.19221 1.89517 A5 2.08738 -0.01370 -0.15599 -0.04318 -0.19221 1.89517 A6 1.64642 0.01233 0.01836 0.22620 0.16721 1.81363 A7 2.09413 0.00031 0.00652 -0.00631 -0.00021 2.09392 A8 2.09413 0.00031 0.00652 -0.00631 -0.00021 2.09392 A9 2.09467 -0.00061 -0.01221 0.01295 0.00048 2.09515 A10 2.09515 0.00004 0.00409 -0.00608 -0.00195 2.09320 A11 2.09350 0.00003 -0.00124 0.00320 0.00190 2.09540 A12 2.09451 -0.00008 -0.00287 0.00291 -0.00002 2.09449 A13 2.09487 0.00015 0.00206 -0.00159 0.00045 2.09532 A14 2.09247 -0.00007 0.00321 -0.00270 0.00051 2.09298 A15 2.09584 -0.00008 -0.00525 0.00429 -0.00096 2.09488 A16 2.09164 0.00022 -0.00004 0.00240 0.00230 2.09394 A17 2.09577 -0.00011 0.00002 -0.00120 -0.00115 2.09462 A18 2.09577 -0.00011 0.00002 -0.00120 -0.00115 2.09462 A19 2.09487 0.00015 0.00206 -0.00159 0.00045 2.09532 A20 2.09584 -0.00008 -0.00525 0.00429 -0.00096 2.09488 A21 2.09247 -0.00007 0.00321 -0.00270 0.00051 2.09298 A22 2.09515 0.00004 0.00409 -0.00608 -0.00195 2.09320 A23 2.09350 0.00003 -0.00124 0.00320 0.00190 2.09540 A24 2.09451 -0.00008 -0.00287 0.00291 -0.00002 2.09449 D1 -1.55885 -0.00041 -0.01413 -0.00828 -0.02248 -1.58133 D2 1.55885 0.00041 0.01413 0.00828 0.02248 1.58133 D3 0.74951 -0.01024 -0.03595 -0.12339 -0.19350 0.55601 D4 -2.41598 -0.00942 -0.00769 -0.10683 -0.14854 -2.56452 D5 2.41598 0.00942 0.00769 0.10683 0.14854 2.56452 D6 -0.74951 0.01024 0.03595 0.12339 0.19350 -0.55601 D7 3.12273 0.00124 0.04994 0.01320 0.06310 -3.09735 D8 -0.02523 0.00107 0.03747 0.01778 0.05519 0.02996 D9 0.00504 0.00040 0.02119 -0.00310 0.01812 0.02316 D10 3.14027 0.00024 0.00873 0.00148 0.01021 -3.13271 D11 -3.12273 -0.00124 -0.04994 -0.01320 -0.06310 3.09735 D12 0.02523 -0.00107 -0.03747 -0.01778 -0.05519 -0.02996 D13 -0.00504 -0.00040 -0.02119 0.00310 -0.01812 -0.02316 D14 -3.14027 -0.00024 -0.00873 -0.00148 -0.01021 3.13271 D15 -0.00354 -0.00022 -0.01242 0.00217 -0.01031 -0.01385 D16 3.13514 -0.00010 -0.00747 0.00281 -0.00468 3.13046 D17 -3.13876 -0.00006 0.00006 -0.00241 -0.00241 -3.14117 D18 -0.00008 0.00006 0.00501 -0.00177 0.00322 0.00314 D19 0.00204 0.00004 0.00374 -0.00118 0.00252 0.00456 D20 3.14044 0.00011 0.00552 -0.00009 0.00544 -3.13731 D21 -3.13664 -0.00008 -0.00125 -0.00182 -0.00312 -3.13976 D22 0.00176 -0.00001 0.00053 -0.00072 -0.00020 0.00156 D23 -0.00204 -0.00004 -0.00374 0.00118 -0.00252 -0.00456 D24 3.13664 0.00008 0.00125 0.00182 0.00312 3.13976 D25 -3.14044 -0.00011 -0.00552 0.00009 -0.00544 3.13731 D26 -0.00176 0.00001 -0.00053 0.00072 0.00020 -0.00156 D27 0.00354 0.00022 0.01242 -0.00217 0.01031 0.01385 D28 3.13876 0.00006 -0.00006 0.00241 0.00241 3.14117 D29 -3.13514 0.00010 0.00747 -0.00281 0.00468 -3.13046 D30 0.00008 -0.00006 -0.00501 0.00177 -0.00322 -0.00314 Item Value Threshold Converged? Maximum Force 0.062845 0.000450 NO RMS Force 0.012137 0.000300 NO Maximum Displacement 0.320080 0.001800 NO RMS Displacement 0.069899 0.001200 NO Predicted change in Energy=-3.638529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001083 -0.101483 0.026839 2 6 0 -0.000174 -0.016269 1.545868 3 6 0 1.205361 -0.002868 2.240661 4 6 0 1.204648 0.021811 3.633325 5 6 0 0.000531 0.049726 4.328855 6 6 0 -1.203908 0.047512 3.633325 7 6 0 -1.205148 0.022854 2.240661 8 1 0 -2.143047 0.020755 1.700089 9 1 0 -2.142600 0.067525 4.174386 10 1 0 0.000778 0.072932 5.412308 11 1 0 2.143553 0.021789 4.174386 12 1 0 2.143002 -0.024980 1.700089 13 17 0 0.015835 1.483931 -0.761895 14 1 0 0.825022 -0.659982 -0.322096 15 1 0 -0.838918 -0.642227 -0.322096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521417 0.000000 3 C 2.523141 1.391485 0.000000 4 C 3.804698 2.410502 1.392882 0.000000 5 C 4.304673 2.783770 2.411418 1.390841 0.000000 6 C 3.804698 2.410502 2.783276 2.408693 1.390841 7 C 2.523141 1.391485 2.410646 2.783276 2.411418 8 H 2.720794 2.148735 3.391845 3.865807 3.392075 9 H 4.670846 3.392067 3.866922 3.391003 2.148764 10 H 5.388293 3.867469 3.393539 2.148650 1.083702 11 H 4.670846 3.392067 2.149442 1.083647 2.148764 12 H 2.720794 2.148735 1.082533 2.149441 3.392075 13 Cl 1.770854 2.752567 3.555403 4.782157 5.288942 14 H 1.056469 2.141168 2.672860 4.031663 4.776485 15 H 1.056469 2.141168 3.339997 4.501384 4.776485 6 7 8 9 10 6 C 0.000000 7 C 1.392882 0.000000 8 H 2.149441 1.082533 0.000000 9 H 1.083647 2.149442 2.474739 0.000000 10 H 2.148650 3.393539 4.287106 2.475187 0.000000 11 H 3.391003 3.866922 4.949453 4.286397 2.475187 12 H 3.865807 3.391845 4.286293 4.949453 4.287106 13 Cl 4.782157 3.555403 3.586505 5.570629 6.333397 14 H 4.501384 3.339997 3.655417 5.436396 5.839514 15 H 4.031663 2.672860 2.495903 4.735154 5.839514 11 12 13 14 15 11 H 0.000000 12 H 2.474739 0.000000 13 Cl 5.570629 3.586505 0.000000 14 H 4.735154 2.495903 2.333361 0.000000 15 H 5.436396 3.655417 2.333361 1.664035 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439360 -1.639716 0.000000 2 6 0 -0.381059 -0.119416 0.000000 3 6 0 -0.367105 0.575734 1.205323 4 6 0 -0.367105 1.968615 1.204346 5 6 0 -0.364361 2.664303 -0.000000 6 6 0 -0.367105 1.968615 -1.204346 7 6 0 -0.367105 0.575734 -1.205323 8 1 0 -0.369635 0.035032 -2.143147 9 1 0 -0.366693 2.509769 -2.143198 10 1 0 -0.360346 3.747998 -0.000000 11 1 0 -0.366693 2.509769 2.143198 12 1 0 -0.369635 0.035032 2.143147 13 17 0 1.159865 -2.400245 0.000000 14 1 0 -0.982747 -1.998331 0.832017 15 1 0 -0.982747 -1.998331 -0.832017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270717 0.9791412 0.8735565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 390.6923606463 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.86D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999909 0.000000 -0.000000 -0.013486 Ang= -1.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.265674287 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 -0.000034838 -0.003264855 0.030863336 2 6 -0.000000090 -0.000008423 -0.016419568 3 6 -0.001043157 -0.001404177 0.006093343 4 6 0.001104202 0.001225558 -0.001817427 5 6 -0.000002006 -0.000188002 0.000745528 6 6 -0.001077799 0.001248842 -0.001817427 7 6 0.001012955 -0.001426117 0.006093343 8 1 -0.000710173 -0.000070156 -0.000783216 9 1 0.000008953 0.000061151 -0.000081778 10 1 -0.000003233 -0.000302942 -0.000103502 11 1 -0.000007646 0.000061328 -0.000081778 12 1 0.000708514 -0.000085295 -0.000783216 13 17 0.000166940 0.015644660 -0.009025186 14 1 0.023589738 -0.005998159 -0.006441225 15 1 -0.023712361 -0.005493412 -0.006441225 ------------------------------------------------------------------- Cartesian Forces: Max 0.030863336 RMS 0.008058560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023744866 RMS 0.004972705 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.50D-02 DEPred=-3.64D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 1.4270D+00 2.2644D+00 Trust test= 9.61D-01 RLast= 7.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01552 0.02156 0.02168 0.02176 Eigenvalues --- 0.02193 0.02207 0.02207 0.02207 0.02208 Eigenvalues --- 0.06516 0.06740 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16705 0.21997 Eigenvalues --- 0.22000 0.22149 0.23472 0.24994 0.28432 Eigenvalues --- 0.34621 0.35398 0.35399 0.35527 0.35527 Eigenvalues --- 0.35576 0.37082 0.42501 0.42548 0.46378 Eigenvalues --- 0.46744 0.47139 0.47258 0.61763 RFO step: Lambda=-5.66094906D-03 EMin= 6.57151663D-03 Quartic linear search produced a step of 0.01598. Iteration 1 RMS(Cart)= 0.02593838 RMS(Int)= 0.00103105 Iteration 2 RMS(Cart)= 0.00075593 RMS(Int)= 0.00047759 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00047759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047759 ClnCor: largest displacement from symmetrization is 4.22D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87506 -0.00899 -0.00394 -0.03496 -0.03890 2.83616 R2 3.34643 0.01803 0.00407 0.04400 0.04807 3.39450 R3 1.99644 0.02374 -0.00312 0.05755 0.05443 2.05086 R4 1.99644 0.02374 -0.00312 0.05755 0.05443 2.05086 R5 2.62953 0.00229 0.00006 0.00571 0.00578 2.63530 R6 2.62953 0.00229 0.00006 0.00571 0.00578 2.63530 R7 2.63217 -0.00156 0.00002 -0.00276 -0.00274 2.62943 R8 2.04569 0.00101 -0.00009 0.00225 0.00216 2.04785 R9 2.62831 0.00038 -0.00004 0.00049 0.00045 2.62876 R10 2.04780 -0.00005 -0.00000 -0.00012 -0.00012 2.04767 R11 2.62831 0.00038 -0.00004 0.00049 0.00045 2.62876 R12 2.04790 -0.00011 0.00001 -0.00025 -0.00024 2.04766 R13 2.63217 -0.00156 0.00002 -0.00276 -0.00274 2.62943 R14 2.04780 -0.00005 -0.00000 -0.00012 -0.00012 2.04767 R15 2.04569 0.00101 -0.00009 0.00225 0.00216 2.04785 A1 1.97637 0.00100 -0.00243 -0.01551 -0.01800 1.95838 A2 1.93789 -0.00154 0.00370 0.01510 0.01728 1.95518 A3 1.93789 -0.00154 0.00370 0.01510 0.01728 1.95518 A4 1.89517 -0.00245 -0.00307 -0.04420 -0.04733 1.84784 A5 1.89517 -0.00245 -0.00307 -0.04420 -0.04733 1.84784 A6 1.81363 0.00744 0.00267 0.07915 0.07917 1.89280 A7 2.09392 0.00163 -0.00000 0.00652 0.00651 2.10044 A8 2.09392 0.00163 -0.00000 0.00652 0.00651 2.10044 A9 2.09515 -0.00326 0.00001 -0.01292 -0.01293 2.08222 A10 2.09320 0.00175 -0.00003 0.00773 0.00765 2.10085 A11 2.09540 -0.00121 0.00003 -0.00576 -0.00577 2.08963 A12 2.09449 -0.00054 -0.00000 -0.00176 -0.00180 2.09269 A13 2.09532 0.00002 0.00001 -0.00021 -0.00023 2.09509 A14 2.09298 -0.00008 0.00001 -0.00006 -0.00005 2.09293 A15 2.09488 0.00006 -0.00002 0.00028 0.00027 2.09516 A16 2.09394 -0.00028 0.00004 -0.00171 -0.00169 2.09225 A17 2.09462 0.00014 -0.00002 0.00085 0.00085 2.09547 A18 2.09462 0.00014 -0.00002 0.00085 0.00085 2.09547 A19 2.09532 0.00002 0.00001 -0.00021 -0.00023 2.09509 A20 2.09488 0.00006 -0.00002 0.00028 0.00027 2.09516 A21 2.09298 -0.00008 0.00001 -0.00006 -0.00005 2.09293 A22 2.09320 0.00175 -0.00003 0.00773 0.00765 2.10085 A23 2.09540 -0.00121 0.00003 -0.00576 -0.00577 2.08963 A24 2.09449 -0.00054 -0.00000 -0.00176 -0.00180 2.09269 D1 -1.58133 0.00009 -0.00036 0.00341 0.00309 -1.57824 D2 1.58133 -0.00009 0.00036 -0.00341 -0.00309 1.57824 D3 0.55601 -0.00355 -0.00309 -0.05440 -0.05846 0.49755 D4 -2.56452 -0.00374 -0.00237 -0.06123 -0.06463 -2.62915 D5 2.56452 0.00374 0.00237 0.06123 0.06463 2.62915 D6 -0.55601 0.00355 0.00309 0.05440 0.05846 -0.49755 D7 -3.09735 -0.00086 0.00101 -0.02649 -0.02546 -3.12281 D8 0.02996 -0.00036 0.00088 -0.00929 -0.00838 0.02158 D9 0.02316 -0.00061 0.00029 -0.01942 -0.01911 0.00405 D10 -3.13271 -0.00012 0.00016 -0.00222 -0.00203 -3.13474 D11 3.09735 0.00086 -0.00101 0.02649 0.02546 3.12281 D12 -0.02996 0.00036 -0.00088 0.00929 0.00838 -0.02158 D13 -0.02316 0.00061 -0.00029 0.01942 0.01911 -0.00405 D14 3.13271 0.00012 -0.00016 0.00222 0.00203 3.13474 D15 -0.01385 0.00036 -0.00016 0.01249 0.01241 -0.00144 D16 3.13046 0.00024 -0.00007 0.00847 0.00846 3.13892 D17 -3.14117 -0.00013 -0.00004 -0.00466 -0.00466 3.13735 D18 0.00314 -0.00025 0.00005 -0.00868 -0.00862 -0.00548 D19 0.00456 -0.00018 0.00004 -0.00585 -0.00577 -0.00121 D20 -3.13731 -0.00019 0.00009 -0.00649 -0.00642 3.13945 D21 -3.13976 -0.00005 -0.00005 -0.00182 -0.00181 -3.14157 D22 0.00156 -0.00007 -0.00000 -0.00247 -0.00246 -0.00090 D23 -0.00456 0.00018 -0.00004 0.00585 0.00577 0.00121 D24 3.13976 0.00005 0.00005 0.00182 0.00181 3.14157 D25 3.13731 0.00019 -0.00009 0.00649 0.00642 -3.13945 D26 -0.00156 0.00007 0.00000 0.00247 0.00246 0.00090 D27 0.01385 -0.00036 0.00016 -0.01249 -0.01241 0.00144 D28 3.14117 0.00013 0.00004 0.00466 0.00466 -3.13735 D29 -3.13046 -0.00024 0.00007 -0.00847 -0.00846 -3.13892 D30 -0.00314 0.00025 -0.00005 0.00868 0.00862 0.00548 Item Value Threshold Converged? Maximum Force 0.023745 0.000450 NO RMS Force 0.004973 0.000300 NO Maximum Displacement 0.092080 0.001800 NO RMS Displacement 0.026023 0.001200 NO Predicted change in Energy=-2.982131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001282 -0.120118 0.039189 2 6 0 -0.000437 -0.040961 1.537930 3 6 0 1.203236 -0.025589 2.241975 4 6 0 1.204300 0.025263 3.632478 5 6 0 0.000671 0.062849 4.328870 6 6 0 -1.203487 0.050956 3.632478 7 6 0 -1.203508 0.000093 2.241975 8 1 0 -2.142814 -0.005092 1.701579 9 1 0 -2.142632 0.080128 4.172206 10 1 0 0.001072 0.100449 5.411793 11 1 0 2.143854 0.034388 4.172206 12 1 0 2.142217 -0.050816 1.701579 13 17 0 0.016056 1.504720 -0.726489 14 1 0 0.873749 -0.637018 -0.341529 15 1 0 -0.887143 -0.618228 -0.341529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500830 0.000000 3 C 2.512383 1.394542 0.000000 4 C 3.792926 2.417211 1.391432 0.000000 5 C 4.293582 2.792870 2.410210 1.391078 0.000000 6 C 3.792926 2.417211 2.780589 2.407924 1.391078 7 C 2.512383 1.394542 2.406882 2.780589 2.410210 8 H 2.713472 2.148917 3.389469 3.864255 3.391430 9 H 4.659110 3.397510 3.864169 3.390616 2.149090 10 H 5.377131 3.876444 3.392467 2.149273 1.083576 11 H 4.659110 3.397510 2.148057 1.083583 2.149090 12 H 2.713472 2.148917 1.083674 2.147987 3.391430 13 Cl 1.796291 2.741714 3.544436 4.754084 5.256984 14 H 1.085270 2.156815 2.675239 4.042352 4.802573 15 H 1.085270 2.156815 3.375708 4.536623 4.802573 6 7 8 9 10 6 C 0.000000 7 C 1.391432 0.000000 8 H 2.147987 1.083674 0.000000 9 H 1.083583 2.148057 2.472096 0.000000 10 H 2.149273 3.392467 4.286383 2.476380 0.000000 11 H 3.390616 3.864169 4.947836 4.286731 2.476380 12 H 3.864255 3.389469 4.285275 4.947836 4.286383 13 Cl 4.754084 3.544436 3.582704 5.539550 6.296881 14 H 4.536623 3.375708 3.697739 5.476008 5.865675 15 H 4.042352 2.675239 2.475265 4.736851 5.865675 11 12 13 14 15 11 H 0.000000 12 H 2.472096 0.000000 13 Cl 5.539550 3.582704 0.000000 14 H 4.736851 2.475265 2.338990 0.000000 15 H 5.476008 3.697739 2.338990 1.760993 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426953 -1.645022 0.000000 2 6 0 -0.402627 -0.144389 0.000000 3 6 0 -0.400166 0.560217 1.203441 4 6 0 -0.400166 1.951650 1.203962 5 6 0 -0.400897 2.648481 0.000000 6 6 0 -0.400166 1.951650 -1.203962 7 6 0 -0.400166 0.560217 -1.203441 8 1 0 -0.395610 0.019626 -2.142637 9 1 0 -0.400757 2.491717 -2.143365 10 1 0 -0.402903 3.732055 0.000000 11 1 0 -0.400757 2.491717 2.143365 12 1 0 -0.395610 0.019626 2.142637 13 17 0 1.224879 -2.350793 -0.000000 14 1 0 -0.920232 -2.044037 0.880496 15 1 0 -0.920232 -2.044037 -0.880496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2580337 0.9866653 0.8823459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 390.6157962585 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.83D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999934 -0.000000 0.000000 -0.011526 Ang= -1.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.268960430 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0031 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 -0.000103474 -0.009697044 0.006538166 2 6 -0.000017993 -0.001686162 -0.003417126 3 6 -0.000494077 0.000086123 0.002599223 4 6 0.000421241 0.000204833 -0.001168836 5 6 0.000001030 0.000096501 0.000423272 6 6 -0.000416774 0.000213776 -0.001168836 7 6 0.000495802 0.000075561 0.002599223 8 1 -0.000320005 -0.000225218 -0.000310049 9 1 -0.000007593 -0.000040046 -0.000140707 10 1 -0.000000363 -0.000033974 -0.000048036 11 1 0.000006737 -0.000040199 -0.000140707 12 1 0.000315126 -0.000231996 -0.000310049 13 17 0.000130782 0.012256143 -0.006176776 14 1 0.001827069 -0.000508701 0.000360618 15 1 -0.001837509 -0.000469598 0.000360618 ------------------------------------------------------------------- Cartesian Forces: Max 0.012256143 RMS 0.002848264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013719949 RMS 0.001738788 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.29D-03 DEPred=-2.98D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 6.0111D-01 Trust test= 1.10D+00 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01543 0.02145 0.02167 0.02179 Eigenvalues --- 0.02192 0.02207 0.02207 0.02207 0.02210 Eigenvalues --- 0.05979 0.07022 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16961 0.22000 Eigenvalues --- 0.22000 0.22243 0.23119 0.24997 0.28150 Eigenvalues --- 0.34621 0.35376 0.35399 0.35525 0.35527 Eigenvalues --- 0.35576 0.37728 0.42476 0.42548 0.46382 Eigenvalues --- 0.46644 0.47139 0.47198 0.56664 RFO step: Lambda=-4.49556321D-04 EMin= 6.57151663D-03 Quartic linear search produced a step of 0.22305. Iteration 1 RMS(Cart)= 0.01236195 RMS(Int)= 0.00014507 Iteration 2 RMS(Cart)= 0.00012045 RMS(Int)= 0.00010480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010480 ClnCor: largest displacement from symmetrization is 4.53D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 -0.00116 -0.00868 -0.00917 -0.01785 2.81831 R2 3.39450 0.01372 0.01072 0.02972 0.04044 3.43494 R3 2.05086 0.00159 0.01214 -0.00903 0.00311 2.05397 R4 2.05086 0.00159 0.01214 -0.00903 0.00311 2.05397 R5 2.63530 0.00065 0.00129 0.00145 0.00274 2.63804 R6 2.63530 0.00065 0.00129 0.00145 0.00274 2.63804 R7 2.62943 -0.00111 -0.00061 -0.00242 -0.00303 2.62640 R8 2.04785 0.00043 0.00048 0.00086 0.00134 2.04919 R9 2.62876 0.00025 0.00010 0.00049 0.00059 2.62934 R10 2.04767 -0.00006 -0.00003 -0.00023 -0.00025 2.04742 R11 2.62876 0.00025 0.00010 0.00049 0.00059 2.62934 R12 2.04766 -0.00005 -0.00005 -0.00010 -0.00016 2.04751 R13 2.62943 -0.00111 -0.00061 -0.00242 -0.00303 2.62640 R14 2.04767 -0.00006 -0.00003 -0.00023 -0.00025 2.04742 R15 2.04785 0.00043 0.00048 0.00086 0.00134 2.04919 A1 1.95838 0.00129 -0.00401 0.00113 -0.00294 1.95544 A2 1.95518 -0.00128 0.00385 0.00005 0.00354 1.95872 A3 1.95518 -0.00128 0.00385 0.00005 0.00354 1.95872 A4 1.84784 0.00005 -0.01056 -0.00461 -0.01521 1.83263 A5 1.84784 0.00005 -0.01056 -0.00461 -0.01521 1.83263 A6 1.89280 0.00133 0.01766 0.00775 0.02484 1.91764 A7 2.10044 0.00052 0.00145 0.00185 0.00328 2.10372 A8 2.10044 0.00052 0.00145 0.00185 0.00328 2.10372 A9 2.08222 -0.00104 -0.00288 -0.00358 -0.00648 2.07574 A10 2.10085 0.00060 0.00171 0.00218 0.00387 2.10472 A11 2.08963 -0.00042 -0.00129 -0.00177 -0.00306 2.08657 A12 2.09269 -0.00018 -0.00040 -0.00041 -0.00082 2.09187 A13 2.09509 0.00001 -0.00005 0.00005 -0.00001 2.09509 A14 2.09293 -0.00014 -0.00001 -0.00094 -0.00095 2.09199 A15 2.09516 0.00012 0.00006 0.00089 0.00095 2.09611 A16 2.09225 -0.00020 -0.00038 -0.00086 -0.00125 2.09100 A17 2.09547 0.00010 0.00019 0.00043 0.00062 2.09609 A18 2.09547 0.00010 0.00019 0.00043 0.00062 2.09609 A19 2.09509 0.00001 -0.00005 0.00005 -0.00001 2.09509 A20 2.09516 0.00012 0.00006 0.00089 0.00095 2.09611 A21 2.09293 -0.00014 -0.00001 -0.00094 -0.00095 2.09199 A22 2.10085 0.00060 0.00171 0.00218 0.00387 2.10472 A23 2.08963 -0.00042 -0.00129 -0.00177 -0.00306 2.08657 A24 2.09269 -0.00018 -0.00040 -0.00041 -0.00082 2.09187 D1 -1.57824 0.00008 0.00069 0.00460 0.00532 -1.57293 D2 1.57824 -0.00008 -0.00069 -0.00460 -0.00532 1.57293 D3 0.49755 0.00015 -0.01304 -0.00049 -0.01370 0.48386 D4 -2.62915 -0.00001 -0.01442 -0.00969 -0.02433 -2.65348 D5 2.62915 0.00001 0.01442 0.00969 0.02433 2.65348 D6 -0.49755 -0.00015 0.01304 0.00049 0.01370 -0.48386 D7 -3.12281 -0.00032 -0.00568 -0.01360 -0.01926 3.14112 D8 0.02158 -0.00028 -0.00187 -0.01303 -0.01487 0.00671 D9 0.00405 -0.00015 -0.00426 -0.00446 -0.00872 -0.00467 D10 -3.13474 -0.00011 -0.00045 -0.00388 -0.00433 -3.13907 D11 3.12281 0.00032 0.00568 0.01360 0.01926 -3.14112 D12 -0.02158 0.00028 0.00187 0.01303 0.01487 -0.00671 D13 -0.00405 0.00015 0.00426 0.00446 0.00872 0.00467 D14 3.13474 0.00011 0.00045 0.00388 0.00433 3.13907 D15 -0.00144 0.00006 0.00277 0.00116 0.00396 0.00253 D16 3.13892 0.00003 0.00189 0.00024 0.00215 3.14107 D17 3.13735 0.00002 -0.00104 0.00058 -0.00044 3.13691 D18 -0.00548 -0.00002 -0.00192 -0.00034 -0.00226 -0.00774 D19 -0.00121 0.00003 -0.00129 0.00217 0.00091 -0.00031 D20 3.13945 -0.00003 -0.00143 -0.00069 -0.00213 3.13732 D21 -3.14157 0.00007 -0.00040 0.00310 0.00272 -3.13884 D22 -0.00090 0.00000 -0.00055 0.00023 -0.00031 -0.00121 D23 0.00121 -0.00003 0.00129 -0.00217 -0.00091 0.00031 D24 3.14157 -0.00007 0.00040 -0.00310 -0.00272 3.13884 D25 -3.13945 0.00003 0.00143 0.00069 0.00213 -3.13732 D26 0.00090 -0.00000 0.00055 -0.00023 0.00031 0.00121 D27 0.00144 -0.00006 -0.00277 -0.00116 -0.00396 -0.00253 D28 -3.13735 -0.00002 0.00104 -0.00058 0.00044 -3.13691 D29 -3.13892 -0.00003 -0.00189 -0.00024 -0.00215 -3.14107 D30 0.00548 0.00002 0.00192 0.00034 0.00226 0.00774 Item Value Threshold Converged? Maximum Force 0.013720 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.038244 0.001800 NO RMS Displacement 0.012358 0.001200 NO Predicted change in Energy=-3.156153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001346 -0.126159 0.044499 2 6 0 -0.000603 -0.056553 1.534257 3 6 0 1.202054 -0.038838 2.242842 4 6 0 1.204148 0.026581 3.631131 5 6 0 0.000769 0.072091 4.328103 6 6 0 -1.203307 0.052270 3.631131 7 6 0 -1.202609 -0.013178 2.242842 8 1 0 -2.142695 -0.024062 1.702465 9 1 0 -2.143145 0.084936 4.169182 10 1 0 0.001271 0.119102 5.410575 11 1 0 2.144469 0.039185 4.169182 12 1 0 2.141693 -0.069780 1.702465 13 17 0 0.016272 1.524958 -0.715444 14 1 0 0.883044 -0.624257 -0.344261 15 1 0 -0.896164 -0.605271 -0.344261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491384 0.000000 3 C 2.507690 1.395991 0.000000 4 C 3.786882 2.419755 1.389830 0.000000 5 C 4.288189 2.796806 2.409087 1.391388 0.000000 6 C 3.786882 2.419755 2.778742 2.407592 1.391388 7 C 2.507690 1.395991 2.404800 2.778742 2.409087 8 H 2.710101 2.148931 3.388152 3.863117 3.390820 9 H 4.652404 3.399019 3.862183 3.390763 2.149834 10 H 5.371679 3.880296 3.391365 2.149860 1.083493 11 H 4.652404 3.399019 2.145930 1.083449 2.149834 12 H 2.710101 2.148931 1.084384 2.146632 3.390820 13 Cl 1.817693 2.750021 3.550069 4.748568 5.248659 14 H 1.086914 2.152197 2.671626 4.041094 4.805652 15 H 1.086914 2.152197 3.378826 4.540296 4.805652 6 7 8 9 10 6 C 0.000000 7 C 1.389830 0.000000 8 H 2.146632 1.084384 0.000000 9 H 1.083449 2.145930 2.469124 0.000000 10 H 2.149860 3.391365 4.285694 2.478052 0.000000 11 H 3.390763 3.862183 4.946561 4.287858 2.478052 12 H 3.863117 3.388152 4.284632 4.946561 4.285694 13 Cl 4.748568 3.550069 3.592615 5.531393 6.285282 14 H 4.540296 3.378826 3.701947 5.480140 5.869263 15 H 4.041094 2.671626 2.465913 4.733129 5.869263 11 12 13 14 15 11 H 0.000000 12 H 2.469124 0.000000 13 Cl 5.531393 3.592615 0.000000 14 H 4.733129 2.465913 2.346954 0.000000 15 H 5.480140 3.701947 2.346954 1.779308 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417905 -1.647180 0.000000 2 6 0 -0.418515 -0.155797 0.000000 3 6 0 -0.421365 0.553441 1.202400 4 6 0 -0.421365 1.943271 1.203796 5 6 0 -0.421550 2.641007 -0.000000 6 6 0 -0.421365 1.943271 -1.203796 7 6 0 -0.421365 0.553441 -1.202400 8 1 0 -0.416813 0.012677 -2.142316 9 1 0 -0.424087 2.481790 -2.143929 10 1 0 -0.425554 3.724493 -0.000000 11 1 0 -0.424087 2.481790 2.143929 12 1 0 -0.416813 0.012677 2.142316 13 17 0 1.267254 -2.328536 -0.000000 14 1 0 -0.887692 -2.058515 0.889654 15 1 0 -0.887692 -2.058515 -0.889654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2158856 0.9870836 0.8846217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 390.2927530187 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 -0.000000 0.000000 -0.006820 Ang= -0.78 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269381790 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0031 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 -0.000051264 -0.004804206 0.000348436 2 6 -0.000006907 -0.000647258 0.002567107 3 6 -0.000058668 0.000374983 0.000154963 4 6 0.000043793 -0.000223230 -0.000170312 5 6 0.000000061 0.000005734 0.000161697 6 6 -0.000048547 -0.000222245 -0.000170312 7 6 0.000066656 0.000373646 0.000154963 8 1 -0.000051996 -0.000093062 -0.000040369 9 1 -0.000014667 -0.000023413 -0.000009834 10 1 0.000001120 0.000104939 -0.000019985 11 1 0.000014165 -0.000023720 -0.000009834 12 1 0.000049998 -0.000094150 -0.000040369 13 17 0.000076137 0.007135162 -0.003332745 14 1 -0.000437255 -0.000927030 0.000203298 15 1 0.000417374 -0.000936149 0.000203298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007135162 RMS 0.001452842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007875364 RMS 0.001018410 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.21D-04 DEPred=-3.16D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 2.4000D+00 2.3831D-01 Trust test= 1.34D+00 RLast= 7.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01548 0.02152 0.02168 0.02192 Eigenvalues --- 0.02194 0.02207 0.02207 0.02208 0.02229 Eigenvalues --- 0.05940 0.07095 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17028 0.22000 Eigenvalues --- 0.22001 0.22264 0.22555 0.25000 0.26634 Eigenvalues --- 0.33962 0.34621 0.35399 0.35505 0.35527 Eigenvalues --- 0.35566 0.35592 0.42463 0.42517 0.45949 Eigenvalues --- 0.46383 0.46981 0.47139 0.49962 RFO step: Lambda=-1.30808463D-04 EMin= 6.57151663D-03 Quartic linear search produced a step of 0.43005. Iteration 1 RMS(Cart)= 0.00376379 RMS(Int)= 0.00001433 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81831 0.00255 -0.00768 0.00838 0.00070 2.81901 R2 3.43494 0.00788 0.01739 0.01109 0.02848 3.46342 R3 2.05397 -0.00000 0.00134 0.00054 0.00188 2.05585 R4 2.05397 -0.00000 0.00134 0.00054 0.00188 2.05585 R5 2.63804 -0.00001 0.00118 -0.00026 0.00092 2.63896 R6 2.63804 -0.00001 0.00118 -0.00026 0.00092 2.63896 R7 2.62640 -0.00012 -0.00130 0.00006 -0.00124 2.62516 R8 2.04919 0.00007 0.00058 -0.00001 0.00057 2.04975 R9 2.62934 0.00009 0.00025 0.00019 0.00044 2.62978 R10 2.04742 0.00001 -0.00011 0.00005 -0.00006 2.04736 R11 2.62934 0.00009 0.00025 0.00019 0.00044 2.62978 R12 2.04751 -0.00002 -0.00007 -0.00003 -0.00010 2.04741 R13 2.62640 -0.00012 -0.00130 0.00006 -0.00124 2.62516 R14 2.04742 0.00001 -0.00011 0.00005 -0.00006 2.04736 R15 2.04919 0.00007 0.00058 -0.00001 0.00057 2.04975 A1 1.95544 0.00059 -0.00126 0.00176 0.00049 1.95593 A2 1.95872 -0.00041 0.00152 -0.00138 0.00010 1.95882 A3 1.95872 -0.00041 0.00152 -0.00138 0.00010 1.95882 A4 1.83263 0.00041 -0.00654 0.00329 -0.00326 1.82937 A5 1.83263 0.00041 -0.00654 0.00329 -0.00326 1.82937 A6 1.91764 -0.00048 0.01068 -0.00510 0.00551 1.92315 A7 2.10372 0.00000 0.00141 -0.00044 0.00096 2.10468 A8 2.10372 0.00000 0.00141 -0.00044 0.00096 2.10468 A9 2.07574 -0.00000 -0.00279 0.00087 -0.00192 2.07382 A10 2.10472 0.00002 0.00166 -0.00050 0.00116 2.10588 A11 2.08657 -0.00002 -0.00132 0.00026 -0.00106 2.08551 A12 2.09187 0.00000 -0.00035 0.00028 -0.00008 2.09179 A13 2.09509 0.00001 -0.00000 0.00008 0.00008 2.09516 A14 2.09199 -0.00002 -0.00041 -0.00005 -0.00046 2.09153 A15 2.09611 0.00001 0.00041 -0.00003 0.00038 2.09649 A16 2.09100 -0.00006 -0.00054 -0.00001 -0.00055 2.09045 A17 2.09609 0.00003 0.00027 0.00001 0.00028 2.09636 A18 2.09609 0.00003 0.00027 0.00001 0.00028 2.09636 A19 2.09509 0.00001 -0.00000 0.00008 0.00008 2.09516 A20 2.09611 0.00001 0.00041 -0.00003 0.00038 2.09649 A21 2.09199 -0.00002 -0.00041 -0.00005 -0.00046 2.09153 A22 2.10472 0.00002 0.00166 -0.00050 0.00116 2.10588 A23 2.08657 -0.00002 -0.00132 0.00026 -0.00106 2.08551 A24 2.09187 0.00000 -0.00035 0.00028 -0.00008 2.09179 D1 -1.57293 -0.00001 0.00229 -0.00223 0.00006 -1.57286 D2 1.57293 0.00001 -0.00229 0.00223 -0.00006 1.57286 D3 0.48386 0.00063 -0.00589 0.00222 -0.00368 0.48018 D4 -2.65348 0.00065 -0.01046 0.00668 -0.00381 -2.65729 D5 2.65348 -0.00065 0.01046 -0.00668 0.00381 2.65729 D6 -0.48386 -0.00063 0.00589 -0.00222 0.00368 -0.48018 D7 3.14112 0.00010 -0.00828 0.00876 0.00048 -3.14159 D8 0.00671 -0.00001 -0.00639 0.00295 -0.00344 0.00327 D9 -0.00467 0.00008 -0.00375 0.00437 0.00062 -0.00405 D10 -3.13907 -0.00004 -0.00186 -0.00145 -0.00331 3.14081 D11 -3.14112 -0.00010 0.00828 -0.00876 -0.00048 3.14159 D12 -0.00671 0.00001 0.00639 -0.00295 0.00344 -0.00327 D13 0.00467 -0.00008 0.00375 -0.00437 -0.00062 0.00405 D14 3.13907 0.00004 0.00186 0.00145 0.00331 -3.14081 D15 0.00253 -0.00007 0.00170 -0.00349 -0.00178 0.00075 D16 3.14107 -0.00004 0.00092 -0.00207 -0.00114 3.13993 D17 3.13691 0.00005 -0.00019 0.00234 0.00216 3.13906 D18 -0.00774 0.00007 -0.00097 0.00376 0.00279 -0.00494 D19 -0.00031 0.00005 0.00039 0.00253 0.00292 0.00262 D20 3.13732 0.00006 -0.00092 0.00342 0.00251 3.13983 D21 -3.13884 0.00003 0.00117 0.00111 0.00228 -3.13656 D22 -0.00121 0.00004 -0.00013 0.00200 0.00187 0.00065 D23 0.00031 -0.00005 -0.00039 -0.00253 -0.00292 -0.00262 D24 3.13884 -0.00003 -0.00117 -0.00111 -0.00228 3.13656 D25 -3.13732 -0.00006 0.00092 -0.00342 -0.00251 -3.13983 D26 0.00121 -0.00004 0.00013 -0.00200 -0.00187 -0.00065 D27 -0.00253 0.00007 -0.00170 0.00349 0.00178 -0.00075 D28 -3.13691 -0.00005 0.00019 -0.00234 -0.00216 -3.13906 D29 -3.14107 0.00004 -0.00092 0.00207 0.00114 -3.13993 D30 0.00774 -0.00007 0.00097 -0.00376 -0.00279 0.00494 Item Value Threshold Converged? Maximum Force 0.007875 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.019898 0.001800 NO RMS Displacement 0.003764 0.001200 NO Predicted change in Energy=-1.057561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001371 -0.128455 0.044254 2 6 0 -0.000618 -0.057880 1.534338 3 6 0 1.201782 -0.039566 2.244297 4 6 0 1.204152 0.026127 3.631917 5 6 0 0.000785 0.073578 4.329245 6 6 0 -1.203321 0.051817 3.631917 7 6 0 -1.202353 -0.013912 2.244297 8 1 0 -2.142682 -0.028329 1.703824 9 1 0 -2.143489 0.083798 4.169368 10 1 0 0.001314 0.123176 5.411550 11 1 0 2.144789 0.038039 4.169368 12 1 0 2.141589 -0.074045 1.703824 13 17 0 0.016385 1.535487 -0.723867 14 1 0 0.885581 -0.623924 -0.344811 15 1 0 -0.898694 -0.604885 -0.344811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491754 0.000000 3 C 2.509117 1.396476 0.000000 4 C 3.787942 2.420406 1.389176 0.000000 5 C 4.289752 2.797998 2.408776 1.391622 0.000000 6 C 3.787942 2.420406 2.778193 2.407610 1.391622 7 C 2.509117 1.396476 2.404272 2.778193 2.408776 8 H 2.710980 2.148962 3.387872 3.862875 3.390822 9 H 4.652987 3.399317 3.861600 3.391000 2.150251 10 H 5.373192 3.881438 3.391032 2.150193 1.083441 11 H 4.652987 3.399317 2.145036 1.083418 2.150251 12 H 2.710980 2.148962 1.084683 2.146245 3.390822 13 Cl 1.832765 2.763802 3.563139 4.760443 5.260358 14 H 1.087909 2.153359 2.673002 4.042081 4.807928 15 H 1.087909 2.153359 3.381577 4.542521 4.807928 6 7 8 9 10 6 C 0.000000 7 C 1.389176 0.000000 8 H 2.146245 1.084683 0.000000 9 H 1.083418 2.145036 2.468093 0.000000 10 H 2.150193 3.391032 4.285663 2.478860 0.000000 11 H 3.391000 3.861600 4.946284 4.288523 2.478860 12 H 3.862875 3.387872 4.284515 4.946284 4.285663 13 Cl 4.760443 3.563139 3.605659 5.542220 6.295887 14 H 4.542521 3.381577 3.704324 5.482148 5.871607 15 H 4.042081 2.673002 2.465122 4.733034 5.871607 11 12 13 14 15 11 H 0.000000 12 H 2.468093 0.000000 13 Cl 5.542220 3.605659 0.000000 14 H 4.733034 2.465122 2.358441 0.000000 15 H 5.482148 3.704324 2.358441 1.784377 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422107 -1.646104 0.000000 2 6 0 -0.422096 -0.154350 0.000000 3 6 0 -0.424573 0.556288 1.202136 4 6 0 -0.424573 1.945462 1.203805 5 6 0 -0.422991 2.643647 -0.000000 6 6 0 -0.424573 1.945462 -1.203805 7 6 0 -0.424573 0.556288 -1.202136 8 1 0 -0.423428 0.015263 -2.142258 9 1 0 -0.428074 2.483350 -2.144261 10 1 0 -0.424644 3.727087 -0.000000 11 1 0 -0.428074 2.483350 2.144261 12 1 0 -0.423428 0.015263 2.142258 13 17 0 1.276402 -2.334649 -0.000000 14 1 0 -0.889136 -2.057723 0.892188 15 1 0 -0.889136 -2.057723 -0.892188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2036717 0.9823250 0.8813428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.6633316824 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000498 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269521401 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0031 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 -0.000021987 -0.002060457 -0.000491338 2 6 0.000000269 0.000025242 0.002412586 3 6 0.000112087 0.000015900 -0.000881698 4 6 -0.000128183 -0.000063842 0.000301020 5 6 -0.000000725 -0.000067974 -0.000074110 6 6 0.000126791 -0.000066562 0.000301020 7 6 -0.000111722 0.000018288 -0.000881698 8 1 0.000077991 0.000061098 0.000085693 9 1 -0.000000651 0.000009545 0.000041350 10 1 0.000000292 0.000027327 0.000004059 11 1 0.000000855 0.000009529 0.000041350 12 1 -0.000076669 0.000062749 0.000085693 13 17 0.000029522 0.002766617 -0.001216357 14 1 -0.001227284 -0.000355676 0.000136214 15 1 0.001219415 -0.000381784 0.000136214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766617 RMS 0.000739327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021701 RMS 0.000471029 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.40D-04 DEPred=-1.06D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 2.4000D+00 9.8220D-02 Trust test= 1.32D+00 RLast= 3.27D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01551 0.02168 0.02183 0.02192 Eigenvalues --- 0.02197 0.02207 0.02207 0.02212 0.02224 Eigenvalues --- 0.06071 0.07106 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16579 0.21092 Eigenvalues --- 0.22000 0.22005 0.22343 0.24051 0.25000 Eigenvalues --- 0.32322 0.34621 0.35399 0.35471 0.35527 Eigenvalues --- 0.35538 0.35577 0.39995 0.42459 0.42716 Eigenvalues --- 0.46384 0.46850 0.47139 0.47831 RFO step: Lambda=-3.06979447D-05 EMin= 6.57151663D-03 Quartic linear search produced a step of 0.47689. Iteration 1 RMS(Cart)= 0.00254292 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 6.03D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81901 0.00144 0.00033 0.00160 0.00193 2.82094 R2 3.46342 0.00302 0.01358 0.00186 0.01545 3.47887 R3 2.05585 -0.00089 0.00090 -0.00284 -0.00194 2.05390 R4 2.05585 -0.00089 0.00090 -0.00284 -0.00194 2.05390 R5 2.63896 -0.00030 0.00044 -0.00085 -0.00041 2.63855 R6 2.63896 -0.00030 0.00044 -0.00085 -0.00041 2.63855 R7 2.62516 0.00030 -0.00059 0.00084 0.00025 2.62541 R8 2.04975 -0.00011 0.00027 -0.00044 -0.00017 2.04958 R9 2.62978 -0.00004 0.00021 -0.00017 0.00004 2.62983 R10 2.04736 0.00002 -0.00003 0.00006 0.00003 2.04739 R11 2.62978 -0.00004 0.00021 -0.00017 0.00004 2.62983 R12 2.04741 0.00001 -0.00005 0.00003 -0.00002 2.04739 R13 2.62516 0.00030 -0.00059 0.00084 0.00025 2.62541 R14 2.04736 0.00002 -0.00003 0.00006 0.00003 2.04739 R15 2.04975 -0.00011 0.00027 -0.00044 -0.00017 2.04958 A1 1.95593 0.00007 0.00023 0.00015 0.00039 1.95631 A2 1.95882 0.00013 0.00005 0.00106 0.00111 1.95993 A3 1.95882 0.00013 0.00005 0.00106 0.00111 1.95993 A4 1.82937 0.00025 -0.00155 0.00200 0.00044 1.82981 A5 1.82937 0.00025 -0.00155 0.00200 0.00044 1.82981 A6 1.92315 -0.00083 0.00263 -0.00628 -0.00365 1.91950 A7 2.10468 -0.00021 0.00046 -0.00111 -0.00065 2.10403 A8 2.10468 -0.00021 0.00046 -0.00111 -0.00065 2.10403 A9 2.07382 0.00043 -0.00091 0.00221 0.00129 2.07511 A10 2.10588 -0.00023 0.00055 -0.00133 -0.00078 2.10510 A11 2.08551 0.00015 -0.00051 0.00098 0.00047 2.08598 A12 2.09179 0.00008 -0.00004 0.00035 0.00031 2.09210 A13 2.09516 -0.00001 0.00004 -0.00000 0.00004 2.09520 A14 2.09153 0.00004 -0.00022 0.00030 0.00008 2.09161 A15 2.09649 -0.00003 0.00018 -0.00030 -0.00012 2.09637 A16 2.09045 0.00004 -0.00026 0.00046 0.00019 2.09064 A17 2.09636 -0.00002 0.00013 -0.00023 -0.00009 2.09627 A18 2.09636 -0.00002 0.00013 -0.00023 -0.00009 2.09627 A19 2.09516 -0.00001 0.00004 -0.00000 0.00004 2.09520 A20 2.09649 -0.00003 0.00018 -0.00030 -0.00012 2.09637 A21 2.09153 0.00004 -0.00022 0.00030 0.00008 2.09161 A22 2.10588 -0.00023 0.00055 -0.00133 -0.00078 2.10510 A23 2.08551 0.00015 -0.00051 0.00098 0.00047 2.08598 A24 2.09179 0.00008 -0.00004 0.00035 0.00031 2.09210 D1 -1.57286 -0.00002 0.00003 -0.00122 -0.00119 -1.57405 D2 1.57286 0.00002 -0.00003 0.00122 0.00119 1.57405 D3 0.48018 0.00043 -0.00176 0.00213 0.00038 0.48055 D4 -2.65729 0.00047 -0.00182 0.00458 0.00276 -2.65453 D5 2.65729 -0.00047 0.00182 -0.00458 -0.00276 2.65453 D6 -0.48018 -0.00043 0.00176 -0.00213 -0.00038 -0.48055 D7 -3.14159 0.00010 0.00023 0.00382 0.00405 -3.13753 D8 0.00327 0.00008 -0.00164 0.00448 0.00284 0.00612 D9 -0.00405 0.00006 0.00029 0.00141 0.00170 -0.00235 D10 3.14081 0.00004 -0.00158 0.00207 0.00049 3.14130 D11 3.14159 -0.00010 -0.00023 -0.00382 -0.00405 3.13753 D12 -0.00327 -0.00008 0.00164 -0.00448 -0.00284 -0.00612 D13 0.00405 -0.00006 -0.00029 -0.00141 -0.00170 0.00235 D14 -3.14081 -0.00004 0.00158 -0.00207 -0.00049 -3.14130 D15 0.00075 -0.00002 -0.00085 0.00012 -0.00073 0.00002 D16 3.13993 -0.00002 -0.00054 0.00016 -0.00039 3.13954 D17 3.13906 0.00000 0.00103 -0.00055 0.00048 3.13954 D18 -0.00494 0.00001 0.00133 -0.00050 0.00083 -0.00411 D19 0.00262 -0.00002 0.00139 -0.00167 -0.00027 0.00235 D20 3.13983 0.00002 0.00120 0.00005 0.00125 3.14107 D21 -3.13656 -0.00003 0.00109 -0.00171 -0.00062 -3.13718 D22 0.00065 0.00001 0.00089 0.00001 0.00090 0.00155 D23 -0.00262 0.00002 -0.00139 0.00167 0.00027 -0.00235 D24 3.13656 0.00003 -0.00109 0.00171 0.00062 3.13718 D25 -3.13983 -0.00002 -0.00120 -0.00005 -0.00125 -3.14107 D26 -0.00065 -0.00001 -0.00089 -0.00001 -0.00090 -0.00155 D27 -0.00075 0.00002 0.00085 -0.00012 0.00073 -0.00002 D28 -3.13906 -0.00000 -0.00103 0.00055 -0.00048 -3.13954 D29 -3.13993 0.00002 0.00054 -0.00016 0.00039 -3.13954 D30 0.00494 -0.00001 -0.00133 0.00050 -0.00083 0.00411 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.013458 0.001800 NO RMS Displacement 0.002545 0.001200 NO Predicted change in Energy=-3.083176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001385 -0.129833 0.044564 2 6 0 -0.000600 -0.056211 1.535523 3 6 0 1.202072 -0.037948 2.244596 4 6 0 1.204235 0.025704 3.632442 5 6 0 0.000768 0.071956 4.329724 6 6 0 -1.203413 0.051396 3.632442 7 6 0 -1.202608 -0.012288 2.244596 8 1 0 -2.142758 -0.026239 1.703983 9 1 0 -2.143486 0.083045 4.170113 10 1 0 0.001292 0.121122 5.412039 11 1 0 2.144770 0.037287 4.170113 12 1 0 2.141710 -0.071957 1.703983 13 17 0 0.016429 1.539675 -0.730989 14 1 0 0.883569 -0.626840 -0.344210 15 1 0 -0.896744 -0.607843 -0.344210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492775 0.000000 3 C 2.509360 1.396258 0.000000 4 C 3.788216 2.419795 1.389307 0.000000 5 C 4.289908 2.797139 2.408935 1.391645 0.000000 6 C 3.788216 2.419795 2.778571 2.407785 1.391645 7 C 2.509360 1.396258 2.404816 2.778571 2.408935 8 H 2.711066 2.148981 3.388257 3.863162 3.390997 9 H 4.653393 3.398885 3.861996 3.391109 2.150215 10 H 5.373339 3.880571 3.391146 2.150149 1.083432 11 H 4.653393 3.398885 2.145217 1.083434 2.150215 12 H 2.711066 2.148981 1.084592 2.146475 3.390997 13 Cl 1.840940 2.772043 3.570539 4.768912 5.269275 14 H 1.086880 2.154245 2.673978 4.042574 4.807631 15 H 1.086880 2.154245 3.381084 4.541945 4.807631 6 7 8 9 10 6 C 0.000000 7 C 1.389307 0.000000 8 H 2.146475 1.084592 0.000000 9 H 1.083434 2.145217 2.468551 0.000000 10 H 2.150149 3.391146 4.285832 2.478691 0.000000 11 H 3.391109 3.861996 4.946588 4.288501 2.478691 12 H 3.863162 3.388257 4.284712 4.946588 4.285832 13 Cl 4.768912 3.570539 3.611546 5.550478 6.304706 14 H 4.541945 3.381084 3.703306 5.481434 5.871309 15 H 4.042574 2.673978 2.466963 4.734006 5.871309 11 12 13 14 15 11 H 0.000000 12 H 2.468551 0.000000 13 Cl 5.550478 3.611546 0.000000 14 H 4.734006 2.466963 2.365443 0.000000 15 H 5.481434 3.703306 2.365443 1.780415 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427091 -1.643832 -0.000000 2 6 0 -0.421873 -0.151066 0.000000 3 6 0 -0.423306 0.558687 1.202408 4 6 0 -0.423306 1.947993 1.203893 5 6 0 -0.421889 2.646073 0.000000 6 6 0 -0.423306 1.947993 -1.203893 7 6 0 -0.423306 0.558687 -1.202408 8 1 0 -0.422487 0.017543 -2.142356 9 1 0 -0.426353 2.486090 -2.144251 10 1 0 -0.422375 3.729505 0.000000 11 1 0 -0.426353 2.486090 2.144251 12 1 0 -0.422487 0.017543 2.142356 13 17 0 1.276301 -2.342053 -0.000000 14 1 0 -0.896298 -2.054542 0.890208 15 1 0 -0.896298 -2.054542 -0.890208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2014297 0.9793250 0.8789811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.3109641952 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000682 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269558334 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0032 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 -0.000001555 -0.000145745 -0.000208492 2 6 0.000001334 0.000124972 0.000980849 3 6 0.000084990 -0.000067394 -0.000516752 4 6 -0.000067100 -0.000011493 0.000226593 5 6 0.000000256 0.000024028 -0.000114743 6 6 0.000066840 -0.000012922 0.000226593 7 6 -0.000086409 -0.000065565 -0.000516752 8 1 0.000060734 0.000069891 0.000058763 9 1 0.000006550 0.000007988 0.000031398 10 1 -0.000000337 -0.000031570 0.000011930 11 1 -0.000006378 0.000008126 0.000031398 12 1 -0.000059228 0.000071171 0.000058763 13 17 0.000003040 0.000284892 -0.000113585 14 1 -0.000429983 -0.000123616 -0.000077981 15 1 0.000427247 -0.000132764 -0.000077981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980849 RMS 0.000224085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483331 RMS 0.000124553 Search for a local minimum. Step number 11 out of a maximum of 79 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 7 8 9 10 11 DE= -3.69D-05 DEPred=-3.08D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.4000D+00 5.6422D-02 Trust test= 1.20D+00 RLast= 1.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00657 0.01549 0.02166 0.02168 0.02192 Eigenvalues --- 0.02192 0.02207 0.02207 0.02211 0.02230 Eigenvalues --- 0.05742 0.07092 0.14625 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.21663 Eigenvalues --- 0.22000 0.22007 0.22310 0.23694 0.24999 Eigenvalues --- 0.30954 0.34621 0.35363 0.35399 0.35525 Eigenvalues --- 0.35527 0.35576 0.37221 0.42462 0.42597 Eigenvalues --- 0.46384 0.46769 0.47139 0.47562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-6.05491527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26827 -0.26827 Iteration 1 RMS(Cart)= 0.00154465 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 5.46D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82094 0.00048 0.00052 0.00102 0.00154 2.82247 R2 3.47887 0.00031 0.00414 -0.00289 0.00125 3.48012 R3 2.05390 -0.00027 -0.00052 -0.00027 -0.00079 2.05311 R4 2.05390 -0.00027 -0.00052 -0.00027 -0.00079 2.05311 R5 2.63855 -0.00014 -0.00011 -0.00027 -0.00038 2.63817 R6 2.63855 -0.00014 -0.00011 -0.00027 -0.00038 2.63817 R7 2.62541 0.00021 0.00007 0.00037 0.00044 2.62585 R8 2.04958 -0.00008 -0.00005 -0.00020 -0.00025 2.04934 R9 2.62983 -0.00005 0.00001 -0.00012 -0.00011 2.62972 R10 2.04739 0.00001 0.00001 0.00002 0.00003 2.04742 R11 2.62983 -0.00005 0.00001 -0.00012 -0.00011 2.62972 R12 2.04739 0.00001 -0.00000 0.00003 0.00003 2.04742 R13 2.62541 0.00021 0.00007 0.00037 0.00044 2.62585 R14 2.04739 0.00001 0.00001 0.00002 0.00003 2.04742 R15 2.04958 -0.00008 -0.00005 -0.00020 -0.00025 2.04934 A1 1.95631 -0.00003 0.00010 0.00023 0.00033 1.95665 A2 1.95993 0.00018 0.00030 0.00034 0.00064 1.96057 A3 1.95993 0.00018 0.00030 0.00034 0.00064 1.96057 A4 1.82981 0.00002 0.00012 0.00082 0.00093 1.83074 A5 1.82981 0.00002 0.00012 0.00082 0.00093 1.83074 A6 1.91950 -0.00041 -0.00098 -0.00254 -0.00352 1.91598 A7 2.10403 -0.00011 -0.00017 -0.00037 -0.00055 2.10348 A8 2.10403 -0.00011 -0.00017 -0.00037 -0.00055 2.10348 A9 2.07511 0.00022 0.00035 0.00075 0.00109 2.07621 A10 2.10510 -0.00013 -0.00021 -0.00045 -0.00065 2.10445 A11 2.08598 0.00009 0.00013 0.00036 0.00049 2.08647 A12 2.09210 0.00004 0.00008 0.00008 0.00017 2.09227 A13 2.09520 -0.00001 0.00001 -0.00006 -0.00005 2.09515 A14 2.09161 0.00004 0.00002 0.00020 0.00022 2.09183 A15 2.09637 -0.00002 -0.00003 -0.00014 -0.00017 2.09620 A16 2.09064 0.00006 0.00005 0.00027 0.00033 2.09097 A17 2.09627 -0.00003 -0.00003 -0.00014 -0.00016 2.09611 A18 2.09627 -0.00003 -0.00003 -0.00014 -0.00016 2.09611 A19 2.09520 -0.00001 0.00001 -0.00006 -0.00005 2.09515 A20 2.09637 -0.00002 -0.00003 -0.00014 -0.00017 2.09620 A21 2.09161 0.00004 0.00002 0.00020 0.00022 2.09183 A22 2.10510 -0.00013 -0.00021 -0.00045 -0.00065 2.10445 A23 2.08598 0.00009 0.00013 0.00036 0.00049 2.08647 A24 2.09210 0.00004 0.00008 0.00008 0.00017 2.09227 D1 -1.57405 -0.00001 -0.00032 -0.00022 -0.00054 -1.57459 D2 1.57405 0.00001 0.00032 0.00022 0.00054 1.57459 D3 0.48055 0.00012 0.00010 0.00121 0.00131 0.48186 D4 -2.65453 0.00014 0.00074 0.00165 0.00239 -2.65214 D5 2.65453 -0.00014 -0.00074 -0.00165 -0.00239 2.65214 D6 -0.48055 -0.00012 -0.00010 -0.00121 -0.00131 -0.48186 D7 -3.13753 0.00004 0.00109 0.00101 0.00210 -3.13543 D8 0.00612 0.00005 0.00076 0.00194 0.00271 0.00882 D9 -0.00235 0.00003 0.00046 0.00058 0.00103 -0.00131 D10 3.14130 0.00004 0.00013 0.00151 0.00164 -3.14024 D11 3.13753 -0.00004 -0.00109 -0.00101 -0.00210 3.13543 D12 -0.00612 -0.00005 -0.00076 -0.00194 -0.00271 -0.00882 D13 0.00235 -0.00003 -0.00046 -0.00058 -0.00103 0.00131 D14 -3.14130 -0.00004 -0.00013 -0.00151 -0.00164 3.14024 D15 0.00002 -0.00001 -0.00020 -0.00002 -0.00021 -0.00020 D16 3.13954 -0.00000 -0.00010 -0.00002 -0.00012 3.13942 D17 3.13954 -0.00002 0.00013 -0.00095 -0.00082 3.13872 D18 -0.00411 -0.00001 0.00022 -0.00095 -0.00073 -0.00484 D19 0.00235 -0.00001 -0.00007 -0.00055 -0.00062 0.00172 D20 3.14107 -0.00001 0.00033 -0.00096 -0.00063 3.14045 D21 -3.13718 -0.00002 -0.00017 -0.00055 -0.00071 -3.13789 D22 0.00155 -0.00002 0.00024 -0.00096 -0.00072 0.00083 D23 -0.00235 0.00001 0.00007 0.00055 0.00062 -0.00172 D24 3.13718 0.00002 0.00017 0.00055 0.00071 3.13789 D25 -3.14107 0.00001 -0.00033 0.00096 0.00063 -3.14045 D26 -0.00155 0.00002 -0.00024 0.00096 0.00072 -0.00083 D27 -0.00002 0.00001 0.00020 0.00002 0.00021 0.00020 D28 -3.13954 0.00002 -0.00013 0.00095 0.00082 -3.13872 D29 -3.13954 0.00000 0.00010 0.00002 0.00012 -3.13942 D30 0.00411 0.00001 -0.00022 0.00095 0.00073 0.00484 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.005115 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-3.027669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001387 -0.130028 0.044543 2 6 0 -0.000587 -0.055015 1.536246 3 6 0 1.202299 -0.036798 2.244562 4 6 0 1.204299 0.025610 3.632697 5 6 0 0.000756 0.070847 4.329802 6 6 0 -1.203479 0.051303 3.632697 7 6 0 -1.202811 -0.011134 2.244562 8 1 0 -2.142800 -0.023532 1.703890 9 1 0 -2.143388 0.082859 4.170689 10 1 0 0.001264 0.118447 5.412204 11 1 0 2.144668 0.037102 4.170689 12 1 0 2.141809 -0.069252 1.703890 13 17 0 0.016424 1.539120 -0.733358 14 1 0 0.882107 -0.628734 -0.344204 15 1 0 -0.895322 -0.609768 -0.344204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493588 0.000000 3 C 2.509509 1.396058 0.000000 4 C 3.788503 2.419371 1.389539 0.000000 5 C 4.289965 2.796390 2.409050 1.391588 0.000000 6 C 3.788503 2.419371 2.778930 2.407915 1.391588 7 C 2.509509 1.396058 2.405247 2.778930 2.409050 8 H 2.711166 2.148993 3.388538 3.863390 3.391040 9 H 4.653877 3.398661 3.862371 3.391124 2.150073 10 H 5.373409 3.879837 3.391245 2.150013 1.083447 11 H 4.653877 3.398661 2.145574 1.083449 2.150073 12 H 2.711166 2.148993 1.084462 2.146677 3.391040 13 Cl 1.841603 2.773564 3.571809 4.771184 5.271780 14 H 1.086460 2.155086 2.674812 4.043231 4.807549 15 H 1.086460 2.155086 3.380831 4.541790 4.807549 6 7 8 9 10 6 C 0.000000 7 C 1.389539 0.000000 8 H 2.146677 1.084462 0.000000 9 H 1.083449 2.145574 2.469093 0.000000 10 H 2.150013 3.391245 4.285879 2.478337 0.000000 11 H 3.391124 3.862371 4.946833 4.288301 2.478337 12 H 3.863390 3.388538 4.284853 4.946833 4.285879 13 Cl 4.771184 3.571809 3.611690 5.552942 6.307651 14 H 4.541790 3.380831 3.702839 5.481263 5.871149 15 H 4.043231 2.674812 2.468716 4.735152 5.871149 11 12 13 14 15 11 H 0.000000 12 H 2.469093 0.000000 13 Cl 5.552942 3.611690 0.000000 14 H 4.735152 2.468716 2.366525 0.000000 15 H 5.481263 3.702839 2.366525 1.777530 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428811 -1.642994 -0.000000 2 6 0 -0.420885 -0.149427 0.000000 3 6 0 -0.421688 0.559568 1.202624 4 6 0 -0.421688 1.949106 1.203957 5 6 0 -0.420646 2.646963 0.000000 6 6 0 -0.421688 1.949106 -1.203957 7 6 0 -0.421688 0.559568 -1.202624 8 1 0 -0.419803 0.018435 -2.142426 9 1 0 -0.424354 2.487522 -2.144150 10 1 0 -0.421719 3.730410 0.000000 11 1 0 -0.424354 2.487522 2.144150 12 1 0 -0.419803 0.018435 2.142426 13 17 0 1.273694 -2.345118 -0.000000 14 1 0 -0.900103 -2.053329 0.888765 15 1 0 -0.900103 -2.053329 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2034674 0.9786418 0.8783089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.2496913598 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000560 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269561679 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0032 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 0.000000691 0.000064753 0.000098934 2 6 0.000000479 0.000044903 0.000116288 3 6 0.000019114 -0.000016453 -0.000108896 4 6 -0.000010351 -0.000002305 0.000057276 5 6 0.000000092 0.000008641 -0.000039091 6 6 0.000010300 -0.000002525 0.000057276 7 6 -0.000019461 -0.000016042 -0.000108896 8 1 0.000014566 0.000014577 0.000010984 9 1 0.000004369 0.000003414 0.000008070 10 1 -0.000000134 -0.000012542 0.000006210 11 1 -0.000004295 0.000003506 0.000008070 12 1 -0.000014252 0.000014885 0.000010984 13 17 -0.000000389 -0.000036468 0.000014036 14 1 -0.000000834 -0.000034167 -0.000065623 15 1 0.000000105 -0.000034177 -0.000065623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116288 RMS 0.000041326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078015 RMS 0.000022052 Search for a local minimum. Step number 12 out of a maximum of 79 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 7 8 9 10 11 12 DE= -3.35D-06 DEPred=-3.03D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.78D-03 DXNew= 2.4000D+00 2.6348D-02 Trust test= 1.10D+00 RLast= 8.78D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00657 0.01544 0.02086 0.02168 0.02192 Eigenvalues --- 0.02193 0.02207 0.02207 0.02213 0.02233 Eigenvalues --- 0.05681 0.07080 0.13880 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.21611 Eigenvalues --- 0.22000 0.22006 0.22297 0.22758 0.24999 Eigenvalues --- 0.31135 0.34621 0.35305 0.35399 0.35527 Eigenvalues --- 0.35528 0.35575 0.39588 0.42465 0.42575 Eigenvalues --- 0.46383 0.46658 0.47139 0.47338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.00158093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22198 -0.24698 0.02500 Iteration 1 RMS(Cart)= 0.00034403 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82247 0.00002 0.00029 -0.00020 0.00009 2.82256 R2 3.48012 -0.00004 -0.00011 -0.00009 -0.00020 3.47993 R3 2.05311 0.00004 -0.00013 0.00020 0.00008 2.05319 R4 2.05311 0.00004 -0.00013 0.00020 0.00008 2.05319 R5 2.63817 -0.00003 -0.00007 -0.00001 -0.00008 2.63809 R6 2.63817 -0.00003 -0.00007 -0.00001 -0.00008 2.63809 R7 2.62585 0.00005 0.00009 0.00003 0.00012 2.62597 R8 2.04934 -0.00002 -0.00005 -0.00001 -0.00006 2.04928 R9 2.62972 -0.00002 -0.00002 -0.00001 -0.00004 2.62968 R10 2.04742 0.00000 0.00001 -0.00000 0.00000 2.04742 R11 2.62972 -0.00002 -0.00002 -0.00001 -0.00004 2.62968 R12 2.04742 0.00001 0.00001 0.00001 0.00002 2.04744 R13 2.62585 0.00005 0.00009 0.00003 0.00012 2.62597 R14 2.04742 0.00000 0.00001 -0.00000 0.00000 2.04742 R15 2.04934 -0.00002 -0.00005 -0.00001 -0.00006 2.04928 A1 1.95665 -0.00001 0.00006 -0.00005 0.00002 1.95666 A2 1.96057 0.00006 0.00011 0.00018 0.00029 1.96086 A3 1.96057 0.00006 0.00011 0.00018 0.00029 1.96086 A4 1.83074 -0.00002 0.00020 -0.00019 0.00001 1.83075 A5 1.83074 -0.00002 0.00020 -0.00019 0.00001 1.83075 A6 1.91598 -0.00008 -0.00069 0.00002 -0.00067 1.91531 A7 2.10348 -0.00002 -0.00011 -0.00001 -0.00012 2.10336 A8 2.10348 -0.00002 -0.00011 -0.00001 -0.00012 2.10336 A9 2.07621 0.00005 0.00021 0.00003 0.00024 2.07645 A10 2.10445 -0.00003 -0.00013 -0.00002 -0.00014 2.10431 A11 2.08647 0.00002 0.00010 -0.00000 0.00009 2.08656 A12 2.09227 0.00001 0.00003 0.00002 0.00005 2.09231 A13 2.09515 -0.00001 -0.00001 -0.00002 -0.00003 2.09512 A14 2.09183 0.00001 0.00005 0.00003 0.00008 2.09191 A15 2.09620 -0.00001 -0.00003 -0.00002 -0.00005 2.09615 A16 2.09097 0.00002 0.00007 0.00003 0.00010 2.09107 A17 2.09611 -0.00001 -0.00003 -0.00002 -0.00005 2.09606 A18 2.09611 -0.00001 -0.00003 -0.00002 -0.00005 2.09606 A19 2.09515 -0.00001 -0.00001 -0.00002 -0.00003 2.09512 A20 2.09620 -0.00001 -0.00003 -0.00002 -0.00005 2.09615 A21 2.09183 0.00001 0.00005 0.00003 0.00008 2.09191 A22 2.10445 -0.00003 -0.00013 -0.00002 -0.00014 2.10431 A23 2.08647 0.00002 0.00010 -0.00000 0.00009 2.08656 A24 2.09227 0.00001 0.00003 0.00002 0.00005 2.09231 D1 -1.57459 -0.00000 -0.00009 -0.00004 -0.00013 -1.57473 D2 1.57459 0.00000 0.00009 0.00004 0.00013 1.57473 D3 0.48186 0.00000 0.00028 -0.00019 0.00009 0.48195 D4 -2.65214 0.00001 0.00046 -0.00011 0.00036 -2.65179 D5 2.65214 -0.00001 -0.00046 0.00011 -0.00036 2.65179 D6 -0.48186 -0.00000 -0.00028 0.00019 -0.00009 -0.48195 D7 -3.13543 0.00001 0.00037 0.00016 0.00052 -3.13491 D8 0.00882 0.00001 0.00053 0.00011 0.00064 0.00946 D9 -0.00131 0.00001 0.00019 0.00007 0.00026 -0.00106 D10 -3.14024 0.00001 0.00035 0.00002 0.00037 -3.13987 D11 3.13543 -0.00001 -0.00037 -0.00016 -0.00052 3.13491 D12 -0.00882 -0.00001 -0.00053 -0.00011 -0.00064 -0.00946 D13 0.00131 -0.00001 -0.00019 -0.00007 -0.00026 0.00106 D14 3.14024 -0.00001 -0.00035 -0.00002 -0.00037 3.13987 D15 -0.00020 -0.00000 -0.00003 -0.00001 -0.00004 -0.00024 D16 3.13942 -0.00000 -0.00002 -0.00001 -0.00003 3.13940 D17 3.13872 -0.00000 -0.00019 0.00004 -0.00016 3.13857 D18 -0.00484 -0.00000 -0.00018 0.00004 -0.00014 -0.00499 D19 0.00172 -0.00000 -0.00013 -0.00005 -0.00018 0.00154 D20 3.14045 -0.00001 -0.00017 -0.00011 -0.00028 3.14016 D21 -3.13789 -0.00000 -0.00014 -0.00005 -0.00019 -3.13809 D22 0.00083 -0.00001 -0.00018 -0.00011 -0.00029 0.00054 D23 -0.00172 0.00000 0.00013 0.00005 0.00018 -0.00154 D24 3.13789 0.00000 0.00014 0.00005 0.00019 3.13809 D25 -3.14045 0.00001 0.00017 0.00011 0.00028 -3.14016 D26 -0.00083 0.00001 0.00018 0.00011 0.00029 -0.00054 D27 0.00020 0.00000 0.00003 0.00001 0.00004 0.00024 D28 -3.13872 0.00000 0.00019 -0.00004 0.00016 -3.13857 D29 -3.13942 0.00000 0.00002 0.00001 0.00003 -3.13940 D30 0.00484 0.00000 0.00018 -0.00004 0.00014 0.00499 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-9.998194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8416 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3916 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3895 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.1075 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.3323 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 112.3323 -DE/DX = 0.0001 ! ! A4 A(13,1,14) 104.8939 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.8939 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.7777 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 120.5204 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5204 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9579 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.576 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5457 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.878 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0431 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8532 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1036 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8037 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.098 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.098 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0431 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1036 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8532 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.576 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5457 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.878 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.2175 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.2175 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 27.6085 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.9565 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.9565 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -27.6085 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6471 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.5055 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0753 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.9227 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.6471 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.5055 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0753 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9227 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0113 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8757 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.8356 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.2774 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0988 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9344 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.7879 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0476 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0988 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7879 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9344 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0476 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0113 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.8356 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8757 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.2774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001387 -0.130028 0.044543 2 6 0 -0.000587 -0.055015 1.536246 3 6 0 1.202299 -0.036798 2.244562 4 6 0 1.204299 0.025610 3.632697 5 6 0 0.000756 0.070847 4.329802 6 6 0 -1.203479 0.051303 3.632697 7 6 0 -1.202811 -0.011134 2.244562 8 1 0 -2.142800 -0.023532 1.703890 9 1 0 -2.143388 0.082859 4.170689 10 1 0 0.001264 0.118447 5.412204 11 1 0 2.144668 0.037102 4.170689 12 1 0 2.141809 -0.069252 1.703890 13 17 0 0.016424 1.539120 -0.733358 14 1 0 0.882107 -0.628734 -0.344204 15 1 0 -0.895322 -0.609768 -0.344204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493588 0.000000 3 C 2.509509 1.396058 0.000000 4 C 3.788503 2.419371 1.389539 0.000000 5 C 4.289965 2.796390 2.409050 1.391588 0.000000 6 C 3.788503 2.419371 2.778930 2.407915 1.391588 7 C 2.509509 1.396058 2.405247 2.778930 2.409050 8 H 2.711166 2.148993 3.388538 3.863390 3.391040 9 H 4.653877 3.398661 3.862371 3.391124 2.150073 10 H 5.373409 3.879837 3.391245 2.150013 1.083447 11 H 4.653877 3.398661 2.145574 1.083449 2.150073 12 H 2.711166 2.148993 1.084462 2.146677 3.391040 13 Cl 1.841603 2.773564 3.571809 4.771184 5.271780 14 H 1.086460 2.155086 2.674812 4.043231 4.807549 15 H 1.086460 2.155086 3.380831 4.541790 4.807549 6 7 8 9 10 6 C 0.000000 7 C 1.389539 0.000000 8 H 2.146677 1.084462 0.000000 9 H 1.083449 2.145574 2.469093 0.000000 10 H 2.150013 3.391245 4.285879 2.478337 0.000000 11 H 3.391124 3.862371 4.946833 4.288301 2.478337 12 H 3.863390 3.388538 4.284853 4.946833 4.285879 13 Cl 4.771184 3.571809 3.611690 5.552942 6.307651 14 H 4.541790 3.380831 3.702839 5.481263 5.871149 15 H 4.043231 2.674812 2.468716 4.735152 5.871149 11 12 13 14 15 11 H 0.000000 12 H 2.469093 0.000000 13 Cl 5.552942 3.611690 0.000000 14 H 4.735152 2.468716 2.366525 0.000000 15 H 5.481263 3.702839 2.366525 1.777530 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428811 -1.642994 0.000000 2 6 0 -0.420885 -0.149427 0.000000 3 6 0 -0.421688 0.559568 1.202624 4 6 0 -0.421688 1.949106 1.203957 5 6 0 -0.420646 2.646963 -0.000000 6 6 0 -0.421688 1.949106 -1.203957 7 6 0 -0.421688 0.559568 -1.202624 8 1 0 -0.419803 0.018435 -2.142426 9 1 0 -0.424354 2.487522 -2.144150 10 1 0 -0.421719 3.730410 -0.000000 11 1 0 -0.424354 2.487522 2.144150 12 1 0 -0.419803 0.018435 2.142426 13 17 0 1.273694 -2.345118 -0.000000 14 1 0 -0.900103 -2.053329 0.888765 15 1 0 -0.900103 -2.053329 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2034674 0.9786418 0.8783089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53665 -10.23869 -10.19715 -10.18675 -10.18672 Alpha occ. eigenvalues -- -10.18605 -10.18540 -10.18516 -9.45064 -7.21516 Alpha occ. eigenvalues -- -7.20546 -7.20543 -0.88188 -0.84468 -0.77166 Alpha occ. eigenvalues -- -0.76239 -0.68319 -0.62343 -0.59954 -0.53027 Alpha occ. eigenvalues -- -0.48936 -0.47525 -0.43965 -0.43879 -0.42726 Alpha occ. eigenvalues -- -0.42539 -0.37470 -0.36804 -0.35888 -0.30197 Alpha occ. eigenvalues -- -0.29942 -0.26915 -0.26409 Alpha virt. eigenvalues -- -0.04397 -0.02648 -0.00507 0.00730 0.01751 Alpha virt. eigenvalues -- 0.02172 0.03749 0.04148 0.05149 0.05438 Alpha virt. eigenvalues -- 0.06561 0.06898 0.07427 0.08090 0.09412 Alpha virt. eigenvalues -- 0.10167 0.10642 0.11159 0.12181 0.12923 Alpha virt. eigenvalues -- 0.13681 0.13913 0.14855 0.15167 0.15697 Alpha virt. eigenvalues -- 0.16319 0.16329 0.17236 0.17901 0.18853 Alpha virt. eigenvalues -- 0.19556 0.19954 0.20543 0.20978 0.21657 Alpha virt. eigenvalues -- 0.21729 0.22953 0.22958 0.23950 0.24209 Alpha virt. eigenvalues -- 0.26756 0.27095 0.28140 0.30664 0.31364 Alpha virt. eigenvalues -- 0.31953 0.32368 0.32486 0.39064 0.39594 Alpha virt. eigenvalues -- 0.41307 0.43379 0.45690 0.45856 0.46500 Alpha virt. eigenvalues -- 0.47198 0.48840 0.50618 0.51122 0.51625 Alpha virt. eigenvalues -- 0.51832 0.52180 0.52599 0.54158 0.54723 Alpha virt. eigenvalues -- 0.55691 0.57012 0.58858 0.60457 0.61151 Alpha virt. eigenvalues -- 0.62561 0.63013 0.63576 0.64083 0.64333 Alpha virt. eigenvalues -- 0.64737 0.67670 0.69023 0.69714 0.70710 Alpha virt. eigenvalues -- 0.71807 0.74399 0.75093 0.76560 0.77105 Alpha virt. eigenvalues -- 0.77943 0.78803 0.80110 0.81127 0.81365 Alpha virt. eigenvalues -- 0.82601 0.82731 0.84171 0.87796 0.90233 Alpha virt. eigenvalues -- 0.90433 0.95438 0.98519 1.02142 1.02736 Alpha virt. eigenvalues -- 1.05772 1.09226 1.13662 1.14422 1.17704 Alpha virt. eigenvalues -- 1.20223 1.21321 1.22946 1.25500 1.28546 Alpha virt. eigenvalues -- 1.28901 1.29210 1.30878 1.32232 1.33611 Alpha virt. eigenvalues -- 1.35603 1.35713 1.38377 1.43261 1.48543 Alpha virt. eigenvalues -- 1.49639 1.53807 1.55112 1.57599 1.58298 Alpha virt. eigenvalues -- 1.60234 1.65739 1.66961 1.70209 1.74116 Alpha virt. eigenvalues -- 1.77256 1.84059 1.90401 1.94484 1.98750 Alpha virt. eigenvalues -- 2.08761 2.09148 2.14565 2.20105 2.23278 Alpha virt. eigenvalues -- 2.24001 2.30224 2.32171 2.32494 2.35099 Alpha virt. eigenvalues -- 2.35956 2.40667 2.42792 2.43459 2.46838 Alpha virt. eigenvalues -- 2.52781 2.58553 2.59918 2.63546 2.64410 Alpha virt. eigenvalues -- 2.65396 2.66292 2.72378 2.73500 2.74808 Alpha virt. eigenvalues -- 2.76209 2.81951 2.83175 2.83330 2.83362 Alpha virt. eigenvalues -- 2.86117 2.87403 2.92949 2.95449 3.01256 Alpha virt. eigenvalues -- 3.06120 3.08097 3.10295 3.13854 3.15914 Alpha virt. eigenvalues -- 3.16017 3.22991 3.24906 3.27887 3.28881 Alpha virt. eigenvalues -- 3.29043 3.29539 3.30626 3.34263 3.39265 Alpha virt. eigenvalues -- 3.41097 3.43463 3.46144 3.46841 3.49390 Alpha virt. eigenvalues -- 3.50466 3.51716 3.54098 3.57896 3.58804 Alpha virt. eigenvalues -- 3.59331 3.61860 3.64154 3.64570 3.69711 Alpha virt. eigenvalues -- 3.74071 3.74104 3.76487 3.80905 3.83306 Alpha virt. eigenvalues -- 3.86401 3.86718 3.91718 3.92411 3.93785 Alpha virt. eigenvalues -- 3.96253 4.07377 4.07588 4.19677 4.26857 Alpha virt. eigenvalues -- 4.52767 4.56785 4.65178 4.81683 4.87225 Alpha virt. eigenvalues -- 5.28951 9.80981 23.62798 23.88188 23.99392 Alpha virt. eigenvalues -- 24.03445 24.07924 24.08499 24.13976 25.97647 Alpha virt. eigenvalues -- 26.00721 26.93699 215.80960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.971398 -1.394801 0.606918 -0.426526 0.149040 -0.426526 2 C -1.394801 12.487435 -2.120253 0.239088 -1.335913 0.239088 3 C 0.606918 -2.120253 12.588812 0.271015 0.398633 -1.311970 4 C -0.426526 0.239088 0.271015 6.332557 0.236443 0.615144 5 C 0.149040 -1.335913 0.398633 0.236443 5.575373 0.236443 6 C -0.426526 0.239088 -1.311970 0.615144 0.236443 6.332557 7 C 0.606918 -2.120253 -4.737512 -1.311970 0.398633 0.271015 8 H 0.000250 -0.065642 0.040596 -0.011872 0.027190 -0.054526 9 H 0.002343 0.021864 -0.007990 0.022924 -0.064300 0.421735 10 H 0.001751 -0.006911 0.041435 -0.086590 0.432202 -0.086590 11 H 0.002343 0.021864 -0.060322 0.421735 -0.064300 0.022924 12 H 0.000250 -0.065642 0.393760 -0.054526 0.027190 -0.011872 13 Cl 0.325444 -1.167075 0.429443 -0.017319 0.049552 -0.017319 14 H 0.494654 -0.117199 -0.121474 -0.029479 0.003825 -0.008945 15 H 0.494654 -0.117199 0.143937 -0.008945 0.003825 -0.029479 7 8 9 10 11 12 1 C 0.606918 0.000250 0.002343 0.001751 0.002343 0.000250 2 C -2.120253 -0.065642 0.021864 -0.006911 0.021864 -0.065642 3 C -4.737512 0.040596 -0.007990 0.041435 -0.060322 0.393760 4 C -1.311970 -0.011872 0.022924 -0.086590 0.421735 -0.054526 5 C 0.398633 0.027190 -0.064300 0.432202 -0.064300 0.027190 6 C 0.271015 -0.054526 0.421735 -0.086590 0.022924 -0.011872 7 C 12.588812 0.393760 -0.060322 0.041435 -0.007990 0.040596 8 H 0.393760 0.583331 -0.006108 -0.000416 0.000101 -0.000386 9 H -0.060322 -0.006108 0.587831 -0.005524 -0.000405 0.000101 10 H 0.041435 -0.000416 -0.005524 0.588213 -0.005524 -0.000416 11 H -0.007990 0.000101 -0.000405 -0.005524 0.587831 -0.006108 12 H 0.040596 -0.000386 0.000101 -0.000416 -0.006108 0.583331 13 Cl 0.429443 0.002648 0.000197 -0.000133 0.000197 0.002648 14 H 0.143937 0.000105 0.000025 -0.000005 -0.000028 0.004848 15 H -0.121474 0.004848 -0.000028 -0.000005 0.000025 0.000105 13 14 15 1 C 0.325444 0.494654 0.494654 2 C -1.167075 -0.117199 -0.117199 3 C 0.429443 -0.121474 0.143937 4 C -0.017319 -0.029479 -0.008945 5 C 0.049552 0.003825 0.003825 6 C -0.017319 -0.008945 -0.029479 7 C 0.429443 0.143937 -0.121474 8 H 0.002648 0.000105 0.004848 9 H 0.000197 0.000025 -0.000028 10 H -0.000133 -0.000005 -0.000005 11 H 0.000197 -0.000028 0.000025 12 H 0.002648 0.004848 0.000105 13 Cl 17.270008 -0.035109 -0.035109 14 H -0.035109 0.561165 -0.034652 15 H -0.035109 -0.034652 0.561165 Mulliken charges: 1 1 C -0.408107 2 C 1.501550 3 C -0.555026 4 C -0.191677 5 C -0.073834 6 C -0.191677 7 C -0.555026 8 H 0.086125 9 H 0.087658 10 H 0.087078 11 H 0.087658 12 H 0.086125 13 Cl -0.237516 14 H 0.138334 15 H 0.138334 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131439 2 C 1.501550 3 C -0.468901 4 C -0.104018 5 C 0.013244 6 C -0.104018 7 C -0.468901 13 Cl -0.237516 Electronic spatial extent (au): = 1292.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8281 Y= 1.3873 Z= 0.0000 Tot= 2.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0146 YY= -53.5274 ZZ= -49.9121 XY= 3.8989 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8633 YY= 0.6240 ZZ= 4.2393 XY= 3.8989 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7709 YYY= 16.8240 ZZZ= 0.0000 XYY= -8.4226 XXY= -9.1688 XXZ= 0.0000 XZZ= -1.5428 YZZ= 1.0152 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2384 YYYY= -1171.4474 ZZZZ= -300.0930 XXXY= 157.6588 XXXZ= 0.0000 YYYX= 167.1814 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -250.6076 XXZZ= -101.8596 YYZZ= -238.6159 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 53.6707 N-N= 3.892496913598D+02 E-N=-2.500968875275D+03 KE= 7.289658958771D+02 Symmetry A' KE= 6.005235619729D+02 Symmetry A" KE= 1.284423339042D+02 B after Tr= -0.003759 -0.352226 0.171645 Rot= 0.999706 0.024240 -0.000259 -0.000000 Ang= 2.78 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 Cl,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.49358803 B2=1.39605813 B3=1.3895394 B4=1.39158845 B5=1.39158845 B6=1.39605813 B7=1.08446199 B8=1.08344885 B9=1.08344738 B10=1.08344885 B11=1.08446199 B12=1.84160276 B13=1.0864597 B14=1.0864597 A1=120.52037425 A2=120.57604915 A3=120.04309916 A4=119.80373497 A5=118.95785115 A6=119.54573166 A7=120.10362889 A8=120.09803015 A9=120.10362889 A10=119.87804359 A11=112.10751124 A12=112.33226914 A13=112.33226914 D1=-179.64709396 D2=-0.01127553 D3=0.0987846 D4=-0.07534275 D5=179.92271598 D6=179.78792674 D7=-179.93435644 D8=-179.78792674 D9=179.83559169 D10=-90.21748689 D11=27.60851467 D12=151.95651154 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7Cl1\BESSELMAN\03-Au g-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H8 chlo romethylbenzene Cs\\0,1\C,-0.0013874892,-0.1300277618,0.0445434157\C,- 0.0005870457,-0.0550146179,1.5362463328\C,1.2022994984,-0.0367982765,2 .2445615432\C,1.2042992887,0.0256099515,3.6326973323\C,0.0007559834,0. 0708466478,4.3298024671\C,-1.2034785777,0.0513026615,3.6326973319\C,-1 .2028109714,-0.0111340295,2.2445615428\H,-2.1427995659,-0.0235324364,1 .7038901755\H,-2.1433881915,0.0828590371,4.1706894585\H,0.0012639087,0 .1184466024,5.4122036039\H,2.1446682641,0.0371024113,4.1706894593\H,2. 1418094858,-0.069252276,1.7038901763\Cl,0.0164235075,1.539119767,-0.73 33576192\H,0.8821067455,-0.6287342758,-0.3442038517\H,-0.8953224479,-0 .6097678365,-0.3442038521\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731 .2695617\RMSD=1.997e-09\RMSF=4.133e-05\Dipole=-0.0074051,-0.693961,0.5 77582\Quadrupole=3.1510472,-3.3465478,0.1955006,-0.0693419,0.0327585,3 .0699451\PG=CS [SG(C3H1Cl1),X(C4H6)]\\@ The archive entry for this job was punched. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 27 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 27 minutes 26.7 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:57:39 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-1704971/146405/Gau-2717043.chk" --------------------------- C7H8 chloromethylbenzene Cs --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0013874892,-0.1300277618,0.0445434157 C,0,-0.0005870457,-0.0550146179,1.5362463328 C,0,1.2022994984,-0.0367982765,2.2445615432 C,0,1.2042992887,0.0256099515,3.6326973323 C,0,0.0007559834,0.0708466478,4.3298024671 C,0,-1.2034785777,0.0513026615,3.6326973319 C,0,-1.2028109714,-0.0111340295,2.2445615428 H,0,-2.1427995659,-0.0235324364,1.7038901755 H,0,-2.1433881915,0.0828590371,4.1706894585 H,0,0.0012639087,0.1184466024,5.4122036039 H,0,2.1446682641,0.0371024113,4.1706894593 H,0,2.1418094858,-0.069252276,1.7038901763 Cl,0,0.0164235075,1.539119767,-0.7333576192 H,0,0.8821067455,-0.6287342758,-0.3442038517 H,0,-0.8953224479,-0.6097678365,-0.3442038521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8416 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3961 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3916 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0834 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3895 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.1075 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.3323 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.3323 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 104.8939 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 104.8939 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 109.7777 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5204 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.5204 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.9579 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.576 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5457 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.878 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0431 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8532 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1036 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8037 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.098 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.098 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0431 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1036 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8532 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.576 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5457 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.878 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.2175 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.2175 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 27.6085 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -151.9565 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 151.9565 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -27.6085 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.6471 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.5055 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.0753 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) -179.9227 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.6471 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.5055 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0753 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9227 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0113 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.8757 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 179.8356 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.2774 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0988 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.9344 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.7879 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0476 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0988 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.7879 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.9344 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0476 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0113 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -179.8356 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.8757 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.2774 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 -0.001387 -0.130028 0.044543 2 6 0 -0.000587 -0.055015 1.536246 3 6 0 1.202299 -0.036798 2.244562 4 6 0 1.204299 0.025610 3.632697 5 6 0 0.000756 0.070847 4.329802 6 6 0 -1.203479 0.051303 3.632697 7 6 0 -1.202811 -0.011134 2.244562 8 1 0 -2.142800 -0.023532 1.703890 9 1 0 -2.143388 0.082859 4.170689 10 1 0 0.001264 0.118447 5.412204 11 1 0 2.144668 0.037102 4.170689 12 1 0 2.141809 -0.069252 1.703890 13 17 0 0.016424 1.539120 -0.733358 14 1 0 0.882107 -0.628734 -0.344204 15 1 0 -0.895322 -0.609768 -0.344204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493588 0.000000 3 C 2.509509 1.396058 0.000000 4 C 3.788503 2.419371 1.389539 0.000000 5 C 4.289965 2.796390 2.409050 1.391588 0.000000 6 C 3.788503 2.419371 2.778930 2.407915 1.391588 7 C 2.509509 1.396058 2.405247 2.778930 2.409050 8 H 2.711166 2.148993 3.388538 3.863390 3.391040 9 H 4.653877 3.398661 3.862371 3.391124 2.150073 10 H 5.373409 3.879837 3.391245 2.150013 1.083447 11 H 4.653877 3.398661 2.145574 1.083449 2.150073 12 H 2.711166 2.148993 1.084462 2.146677 3.391040 13 Cl 1.841603 2.773564 3.571809 4.771184 5.271780 14 H 1.086460 2.155086 2.674812 4.043231 4.807549 15 H 1.086460 2.155086 3.380831 4.541790 4.807549 6 7 8 9 10 6 C 0.000000 7 C 1.389539 0.000000 8 H 2.146677 1.084462 0.000000 9 H 1.083449 2.145574 2.469093 0.000000 10 H 2.150013 3.391245 4.285879 2.478337 0.000000 11 H 3.391124 3.862371 4.946833 4.288301 2.478337 12 H 3.863390 3.388538 4.284853 4.946833 4.285879 13 Cl 4.771184 3.571809 3.611690 5.552942 6.307651 14 H 4.541790 3.380831 3.702839 5.481263 5.871149 15 H 4.043231 2.674812 2.468716 4.735152 5.871149 11 12 13 14 15 11 H 0.000000 12 H 2.469093 0.000000 13 Cl 5.552942 3.611690 0.000000 14 H 4.735152 2.468716 2.366525 0.000000 15 H 5.481263 3.702839 2.366525 1.777530 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428811 -1.642994 0.000000 2 6 0 -0.420885 -0.149427 0.000000 3 6 0 -0.421688 0.559568 1.202624 4 6 0 -0.421688 1.949106 1.203957 5 6 0 -0.420646 2.646963 0.000000 6 6 0 -0.421688 1.949106 -1.203957 7 6 0 -0.421688 0.559568 -1.202624 8 1 0 -0.419803 0.018435 -2.142426 9 1 0 -0.424354 2.487522 -2.144150 10 1 0 -0.421719 3.730410 0.000000 11 1 0 -0.424354 2.487522 2.144150 12 1 0 -0.419803 0.018435 2.142426 13 17 0 1.273694 -2.345118 -0.000000 14 1 0 -0.900103 -2.053329 0.888765 15 1 0 -0.900103 -2.053329 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2034674 0.9786418 0.8783089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.2496913598 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146405/Gau-2717043.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269561679 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 266 NOA= 33 NOB= 33 NVA= 233 NVB= 233 **** Warning!!: The largest alpha MO coefficient is 0.18344702D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.33D-14 3.03D-09 XBig12= 1.36D+02 7.52D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-14 3.03D-09 XBig12= 3.58D+01 1.49D+00. 33 vectors produced by pass 2 Test12= 2.33D-14 3.03D-09 XBig12= 7.18D-01 1.38D-01. 33 vectors produced by pass 3 Test12= 2.33D-14 3.03D-09 XBig12= 5.58D-03 8.34D-03. 33 vectors produced by pass 4 Test12= 2.33D-14 3.03D-09 XBig12= 2.16D-05 5.86D-04. 32 vectors produced by pass 5 Test12= 2.33D-14 3.03D-09 XBig12= 5.87D-08 2.33D-05. 16 vectors produced by pass 6 Test12= 2.33D-14 3.03D-09 XBig12= 1.05D-10 1.24D-06. 3 vectors produced by pass 7 Test12= 2.33D-14 3.03D-09 XBig12= 1.54D-13 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 216 with 33 vectors. Isotropic polarizability for W= 0.000000 95.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53665 -10.23869 -10.19715 -10.18675 -10.18672 Alpha occ. eigenvalues -- -10.18605 -10.18540 -10.18516 -9.45064 -7.21516 Alpha occ. eigenvalues -- -7.20546 -7.20543 -0.88188 -0.84468 -0.77166 Alpha occ. eigenvalues -- -0.76239 -0.68319 -0.62343 -0.59954 -0.53027 Alpha occ. eigenvalues -- -0.48936 -0.47525 -0.43965 -0.43879 -0.42726 Alpha occ. eigenvalues -- -0.42539 -0.37470 -0.36804 -0.35888 -0.30197 Alpha occ. eigenvalues -- -0.29942 -0.26915 -0.26409 Alpha virt. eigenvalues -- -0.04397 -0.02648 -0.00507 0.00730 0.01751 Alpha virt. eigenvalues -- 0.02172 0.03749 0.04148 0.05149 0.05438 Alpha virt. eigenvalues -- 0.06561 0.06898 0.07427 0.08090 0.09412 Alpha virt. eigenvalues -- 0.10167 0.10642 0.11159 0.12181 0.12923 Alpha virt. eigenvalues -- 0.13681 0.13913 0.14855 0.15167 0.15697 Alpha virt. eigenvalues -- 0.16319 0.16329 0.17236 0.17901 0.18853 Alpha virt. eigenvalues -- 0.19556 0.19954 0.20543 0.20978 0.21657 Alpha virt. eigenvalues -- 0.21729 0.22953 0.22958 0.23950 0.24209 Alpha virt. eigenvalues -- 0.26756 0.27095 0.28140 0.30664 0.31364 Alpha virt. eigenvalues -- 0.31953 0.32368 0.32486 0.39064 0.39594 Alpha virt. eigenvalues -- 0.41307 0.43379 0.45690 0.45856 0.46500 Alpha virt. eigenvalues -- 0.47198 0.48840 0.50618 0.51122 0.51625 Alpha virt. eigenvalues -- 0.51832 0.52180 0.52599 0.54158 0.54723 Alpha virt. eigenvalues -- 0.55691 0.57012 0.58858 0.60457 0.61151 Alpha virt. eigenvalues -- 0.62561 0.63013 0.63576 0.64083 0.64333 Alpha virt. eigenvalues -- 0.64737 0.67670 0.69023 0.69714 0.70710 Alpha virt. eigenvalues -- 0.71807 0.74399 0.75093 0.76560 0.77105 Alpha virt. eigenvalues -- 0.77943 0.78803 0.80110 0.81127 0.81365 Alpha virt. eigenvalues -- 0.82601 0.82731 0.84171 0.87796 0.90233 Alpha virt. eigenvalues -- 0.90433 0.95438 0.98519 1.02142 1.02736 Alpha virt. eigenvalues -- 1.05772 1.09226 1.13662 1.14422 1.17704 Alpha virt. eigenvalues -- 1.20223 1.21321 1.22946 1.25500 1.28546 Alpha virt. eigenvalues -- 1.28901 1.29210 1.30878 1.32232 1.33611 Alpha virt. eigenvalues -- 1.35603 1.35713 1.38377 1.43261 1.48543 Alpha virt. eigenvalues -- 1.49639 1.53807 1.55112 1.57599 1.58298 Alpha virt. eigenvalues -- 1.60234 1.65739 1.66961 1.70209 1.74116 Alpha virt. eigenvalues -- 1.77256 1.84059 1.90401 1.94484 1.98750 Alpha virt. eigenvalues -- 2.08761 2.09148 2.14565 2.20105 2.23278 Alpha virt. eigenvalues -- 2.24001 2.30224 2.32171 2.32494 2.35099 Alpha virt. eigenvalues -- 2.35956 2.40667 2.42792 2.43459 2.46838 Alpha virt. eigenvalues -- 2.52781 2.58553 2.59918 2.63546 2.64410 Alpha virt. eigenvalues -- 2.65396 2.66292 2.72378 2.73500 2.74808 Alpha virt. eigenvalues -- 2.76209 2.81951 2.83175 2.83330 2.83362 Alpha virt. eigenvalues -- 2.86117 2.87403 2.92949 2.95449 3.01256 Alpha virt. eigenvalues -- 3.06120 3.08097 3.10295 3.13854 3.15914 Alpha virt. eigenvalues -- 3.16017 3.22991 3.24906 3.27887 3.28881 Alpha virt. eigenvalues -- 3.29043 3.29539 3.30626 3.34263 3.39265 Alpha virt. eigenvalues -- 3.41097 3.43463 3.46144 3.46841 3.49390 Alpha virt. eigenvalues -- 3.50466 3.51716 3.54098 3.57896 3.58804 Alpha virt. eigenvalues -- 3.59331 3.61860 3.64154 3.64570 3.69711 Alpha virt. eigenvalues -- 3.74071 3.74104 3.76487 3.80905 3.83306 Alpha virt. eigenvalues -- 3.86401 3.86718 3.91718 3.92411 3.93785 Alpha virt. eigenvalues -- 3.96253 4.07377 4.07588 4.19677 4.26857 Alpha virt. eigenvalues -- 4.52767 4.56785 4.65178 4.81683 4.87225 Alpha virt. eigenvalues -- 5.28951 9.80981 23.62798 23.88188 23.99392 Alpha virt. eigenvalues -- 24.03445 24.07924 24.08499 24.13976 25.97647 Alpha virt. eigenvalues -- 26.00721 26.93699 215.80960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.971398 -1.394801 0.606918 -0.426526 0.149040 -0.426526 2 C -1.394801 12.487435 -2.120253 0.239088 -1.335913 0.239088 3 C 0.606918 -2.120253 12.588813 0.271015 0.398633 -1.311970 4 C -0.426526 0.239088 0.271015 6.332557 0.236443 0.615144 5 C 0.149040 -1.335913 0.398633 0.236443 5.575373 0.236443 6 C -0.426526 0.239088 -1.311970 0.615144 0.236443 6.332557 7 C 0.606918 -2.120253 -4.737513 -1.311970 0.398633 0.271015 8 H 0.000250 -0.065642 0.040596 -0.011872 0.027190 -0.054526 9 H 0.002343 0.021864 -0.007990 0.022924 -0.064300 0.421735 10 H 0.001751 -0.006911 0.041435 -0.086590 0.432202 -0.086590 11 H 0.002343 0.021864 -0.060322 0.421735 -0.064300 0.022924 12 H 0.000250 -0.065642 0.393760 -0.054526 0.027190 -0.011872 13 Cl 0.325444 -1.167075 0.429443 -0.017319 0.049552 -0.017319 14 H 0.494654 -0.117199 -0.121474 -0.029479 0.003825 -0.008945 15 H 0.494654 -0.117199 0.143937 -0.008945 0.003825 -0.029479 7 8 9 10 11 12 1 C 0.606918 0.000250 0.002343 0.001751 0.002343 0.000250 2 C -2.120253 -0.065642 0.021864 -0.006911 0.021864 -0.065642 3 C -4.737513 0.040596 -0.007990 0.041435 -0.060322 0.393760 4 C -1.311970 -0.011872 0.022924 -0.086590 0.421735 -0.054526 5 C 0.398633 0.027190 -0.064300 0.432202 -0.064300 0.027190 6 C 0.271015 -0.054526 0.421735 -0.086590 0.022924 -0.011872 7 C 12.588813 0.393760 -0.060322 0.041435 -0.007990 0.040596 8 H 0.393760 0.583331 -0.006108 -0.000416 0.000101 -0.000386 9 H -0.060322 -0.006108 0.587831 -0.005524 -0.000405 0.000101 10 H 0.041435 -0.000416 -0.005524 0.588213 -0.005524 -0.000416 11 H -0.007990 0.000101 -0.000405 -0.005524 0.587831 -0.006108 12 H 0.040596 -0.000386 0.000101 -0.000416 -0.006108 0.583331 13 Cl 0.429443 0.002648 0.000197 -0.000133 0.000197 0.002648 14 H 0.143937 0.000105 0.000025 -0.000005 -0.000028 0.004848 15 H -0.121474 0.004848 -0.000028 -0.000005 0.000025 0.000105 13 14 15 1 C 0.325444 0.494654 0.494654 2 C -1.167075 -0.117199 -0.117199 3 C 0.429443 -0.121474 0.143937 4 C -0.017319 -0.029479 -0.008945 5 C 0.049552 0.003825 0.003825 6 C -0.017319 -0.008945 -0.029479 7 C 0.429443 0.143937 -0.121474 8 H 0.002648 0.000105 0.004848 9 H 0.000197 0.000025 -0.000028 10 H -0.000133 -0.000005 -0.000005 11 H 0.000197 -0.000028 0.000025 12 H 0.002648 0.004848 0.000105 13 Cl 17.270008 -0.035109 -0.035109 14 H -0.035109 0.561165 -0.034652 15 H -0.035109 -0.034652 0.561165 Mulliken charges: 1 1 C -0.408107 2 C 1.501550 3 C -0.555026 4 C -0.191677 5 C -0.073834 6 C -0.191677 7 C -0.555026 8 H 0.086125 9 H 0.087658 10 H 0.087078 11 H 0.087658 12 H 0.086125 13 Cl -0.237516 14 H 0.138334 15 H 0.138334 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131439 2 C 1.501550 3 C -0.468901 4 C -0.104018 5 C 0.013244 6 C -0.104018 7 C -0.468901 13 Cl -0.237516 APT charges: 1 1 C 0.517081 2 C -0.068592 3 C -0.032513 4 C -0.034776 5 C -0.025106 6 C -0.034776 7 C -0.032513 8 H 0.036320 9 H 0.031854 10 H 0.034634 11 H 0.031854 12 H 0.036320 13 Cl -0.415909 14 H -0.021939 15 H -0.021939 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473203 2 C -0.068592 3 C 0.003807 4 C -0.002922 5 C 0.009528 6 C -0.002922 7 C 0.003807 13 Cl -0.415909 Electronic spatial extent (au): = 1292.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8281 Y= 1.3873 Z= 0.0000 Tot= 2.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0146 YY= -53.5274 ZZ= -49.9121 XY= 3.8989 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8633 YY= 0.6240 ZZ= 4.2393 XY= 3.8989 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7709 YYY= 16.8240 ZZZ= 0.0000 XYY= -8.4226 XXY= -9.1688 XXZ= 0.0000 XZZ= -1.5428 YZZ= 1.0152 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2384 YYYY= -1171.4475 ZZZZ= -300.0930 XXXY= 157.6588 XXXZ= -0.0000 YYYX= 167.1814 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -250.6076 XXZZ= -101.8596 YYZZ= -238.6159 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 53.6707 N-N= 3.892496913598D+02 E-N=-2.500968875364D+03 KE= 7.289658959228D+02 Symmetry A' KE= 6.005235620181D+02 Symmetry A" KE= 1.284423339047D+02 Exact polarizability: 69.652 -11.551 122.843 0.000 0.000 94.956 Approx polarizability: 109.080 -11.744 180.746 -0.000 0.000 160.524 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 --- -5.2937 -0.0030 -0.0028 -0.0017 3.3687 4.2186 Low frequencies --- 45.1841 110.1682 269.7511 Diagonal vibrational polarizability: 8.3075377 8.5161909 14.6856220 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 A" A' A' Frequencies -- 45.1836 110.1676 269.7511 Red. masses -- 4.1251 6.9218 5.6694 Frc consts -- 0.0050 0.0495 0.2431 IR Inten -- 1.0765 1.6692 3.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.22 -0.12 -0.09 -0.00 -0.11 -0.01 -0.00 2 6 0.00 0.00 -0.13 -0.24 -0.10 -0.00 0.13 -0.04 0.00 3 6 0.14 -0.08 -0.08 -0.15 -0.11 0.00 0.26 -0.08 0.01 4 6 0.15 -0.08 0.01 0.12 -0.11 0.00 0.05 -0.09 0.01 5 6 -0.00 0.00 0.06 0.29 -0.11 0.00 -0.22 -0.10 -0.00 6 6 -0.15 0.08 0.01 0.12 -0.11 -0.00 0.05 -0.09 -0.01 7 6 -0.14 0.08 -0.08 -0.15 -0.11 -0.00 0.26 -0.08 -0.01 8 1 -0.26 0.14 -0.12 -0.23 -0.11 0.00 0.38 -0.10 0.00 9 1 -0.27 0.14 0.05 0.23 -0.10 -0.00 0.02 -0.08 -0.00 10 1 -0.00 0.00 0.13 0.55 -0.11 0.00 -0.55 -0.10 0.00 11 1 0.27 -0.14 0.05 0.23 -0.10 0.00 0.02 -0.08 0.00 12 1 0.26 -0.14 -0.12 -0.23 -0.11 -0.00 0.38 -0.10 -0.00 13 17 0.00 -0.00 0.17 0.03 0.27 0.00 -0.14 0.18 0.00 14 1 -0.22 -0.06 -0.36 -0.04 -0.16 0.00 -0.15 0.04 0.00 15 1 0.22 0.06 -0.36 -0.04 -0.16 -0.00 -0.15 0.04 -0.00 4 5 6 A" A" A' Frequencies -- 330.9375 413.4094 478.8739 Red. masses -- 2.2227 2.8324 3.8535 Frc consts -- 0.1434 0.2852 0.5207 IR Inten -- 0.7707 0.0006 1.1520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.19 -0.00 -0.00 0.00 0.14 0.13 -0.00 2 6 0.00 0.00 -0.14 -0.00 -0.00 -0.00 0.30 0.06 -0.00 3 6 -0.00 -0.06 -0.12 0.20 -0.00 -0.00 -0.03 -0.04 0.04 4 6 0.00 -0.08 0.01 -0.20 -0.00 -0.00 -0.13 -0.06 0.04 5 6 -0.00 -0.00 0.06 -0.00 0.00 0.00 0.20 -0.12 -0.00 6 6 -0.00 0.08 0.01 0.20 0.00 -0.00 -0.13 -0.06 -0.04 7 6 0.00 0.06 -0.12 -0.20 0.00 -0.00 -0.03 -0.04 -0.04 8 1 0.01 0.14 -0.17 -0.46 0.00 -0.00 -0.29 -0.10 -0.00 9 1 -0.00 0.16 0.06 0.45 0.01 0.00 -0.40 -0.01 -0.01 10 1 -0.00 -0.00 0.13 -0.00 0.00 0.00 0.35 -0.12 -0.00 11 1 0.00 -0.16 0.06 -0.45 -0.01 0.00 -0.40 -0.01 0.01 12 1 -0.01 -0.14 -0.17 0.46 -0.00 -0.00 -0.29 -0.10 0.00 13 17 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.08 0.04 0.00 14 1 0.24 0.30 0.46 0.01 -0.01 0.00 0.04 0.22 -0.01 15 1 -0.24 -0.30 0.46 -0.01 0.01 0.00 0.04 0.22 0.01 7 8 9 A' A" A' Frequencies -- 567.8055 637.7162 660.0068 Red. masses -- 5.3305 6.3231 4.7877 Frc consts -- 1.0126 1.5151 1.2288 IR Inten -- 18.6886 0.0340 89.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 -0.00 -0.00 -0.04 0.47 -0.06 -0.00 2 6 -0.16 0.23 0.00 0.00 0.00 -0.14 -0.04 -0.02 -0.00 3 6 -0.05 -0.02 0.14 0.00 0.24 -0.20 -0.10 -0.01 -0.03 4 6 0.08 -0.07 0.13 -0.00 0.26 0.24 0.08 -0.00 -0.02 5 6 -0.11 -0.27 0.00 0.00 -0.00 0.14 -0.12 0.03 0.00 6 6 0.08 -0.07 -0.13 0.00 -0.26 0.24 0.08 -0.00 0.02 7 6 -0.05 -0.02 -0.14 -0.00 -0.24 -0.20 -0.10 -0.01 0.03 8 1 0.13 -0.21 -0.03 -0.00 -0.10 -0.28 0.15 0.01 0.01 9 1 0.31 0.10 -0.04 -0.00 -0.12 0.32 0.46 -0.03 0.01 10 1 -0.13 -0.27 -0.00 0.00 0.00 -0.29 0.03 0.03 -0.00 11 1 0.31 0.10 0.04 0.00 0.12 0.32 0.46 -0.03 -0.01 12 1 0.13 -0.21 0.03 0.00 0.10 -0.28 0.15 0.01 -0.01 13 17 0.05 -0.05 -0.00 0.00 0.00 -0.00 -0.14 0.03 0.00 14 1 0.05 0.30 -0.00 -0.06 -0.02 -0.09 0.33 -0.03 -0.05 15 1 0.05 0.30 0.00 0.06 0.02 -0.09 0.33 -0.03 0.05 10 11 12 A' A' A' Frequencies -- 709.0401 784.1352 824.9417 Red. masses -- 1.5906 2.2043 4.2887 Frc consts -- 0.4711 0.7986 1.7196 IR Inten -- 50.8759 8.7043 9.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.11 0.06 -0.00 0.04 0.30 -0.00 2 6 -0.08 0.01 0.00 0.21 -0.02 -0.00 -0.14 -0.01 0.00 3 6 0.06 0.00 0.01 -0.09 -0.02 -0.04 0.02 -0.07 -0.16 4 6 -0.13 0.00 0.01 0.01 -0.03 -0.05 -0.00 -0.12 -0.20 5 6 0.06 -0.01 0.00 -0.13 0.04 -0.00 0.07 0.13 0.00 6 6 -0.13 0.00 -0.01 0.01 -0.03 0.05 -0.00 -0.12 0.20 7 6 0.06 0.00 -0.01 -0.09 -0.02 0.04 0.02 -0.07 0.16 8 1 0.51 -0.00 -0.00 -0.01 0.01 0.03 0.11 -0.01 0.14 9 1 0.21 0.01 -0.00 0.54 -0.09 0.01 -0.22 -0.36 0.07 10 1 0.59 -0.01 0.00 0.49 0.04 -0.00 -0.27 0.13 0.00 11 1 0.21 0.01 0.00 0.54 -0.09 -0.01 -0.22 -0.36 -0.07 12 1 0.51 -0.00 0.00 -0.01 0.01 -0.03 0.11 -0.01 -0.14 13 17 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 -0.01 0.00 14 1 0.01 -0.01 -0.01 -0.12 0.12 0.02 0.06 0.30 0.00 15 1 0.01 -0.01 0.01 -0.12 0.12 -0.02 0.06 0.30 -0.00 13 14 15 A" A" A' Frequencies -- 852.2064 912.6447 933.7732 Red. masses -- 1.2507 1.5551 1.4697 Frc consts -- 0.5352 0.7631 0.7551 IR Inten -- 0.0077 0.0051 0.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 0.20 0.03 0.02 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.02 -0.09 0.01 -0.00 3 6 0.08 0.00 0.00 0.00 0.00 -0.06 0.11 0.00 -0.01 4 6 0.07 0.00 0.00 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.10 -0.00 -0.00 6 6 -0.07 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.01 7 6 -0.08 -0.00 0.00 -0.00 -0.00 -0.06 0.11 0.00 0.01 8 1 0.51 -0.00 0.00 0.02 0.01 -0.07 -0.56 0.00 0.00 9 1 0.48 -0.00 -0.00 0.03 0.09 0.01 0.04 -0.01 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 0.10 0.57 -0.00 -0.00 11 1 -0.48 0.00 -0.00 -0.03 -0.09 0.01 0.04 -0.01 -0.00 12 1 -0.51 0.00 0.00 -0.02 -0.01 -0.07 -0.56 0.00 -0.00 13 17 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 14 1 0.02 0.01 0.01 -0.52 -0.36 -0.24 0.05 -0.02 -0.00 15 1 -0.02 -0.01 0.01 0.52 0.36 -0.24 0.05 -0.02 0.00 16 17 18 A" A' A' Frequencies -- 977.8601 999.2334 1022.1466 Red. masses -- 1.3830 1.3072 6.2261 Frc consts -- 0.7792 0.7690 3.8326 IR Inten -- 0.0281 0.0133 0.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 3 6 -0.09 -0.00 0.00 -0.04 -0.00 0.00 0.00 -0.20 0.33 4 6 0.09 0.00 0.00 0.08 0.00 0.00 -0.01 -0.02 -0.02 5 6 0.00 -0.00 -0.00 -0.10 0.01 -0.00 0.00 0.41 0.00 6 6 -0.09 -0.00 0.00 0.08 0.00 -0.00 -0.01 -0.02 0.02 7 6 0.09 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.20 -0.33 8 1 -0.47 0.01 -0.00 0.25 -0.01 -0.00 -0.03 -0.22 -0.34 9 1 0.51 -0.01 -0.00 -0.50 0.00 0.00 0.03 -0.06 -0.03 10 1 -0.00 -0.00 -0.01 0.58 0.01 -0.00 -0.03 0.43 0.00 11 1 -0.51 0.01 -0.00 -0.50 0.00 -0.00 0.03 -0.06 0.03 12 1 0.47 -0.01 -0.00 0.25 -0.01 0.00 -0.03 -0.22 0.34 13 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.01 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.01 15 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 19 20 21 A' A" A" Frequencies -- 1050.0103 1101.7069 1164.3523 Red. masses -- 2.2273 1.5466 1.1074 Frc consts -- 1.4468 1.1060 0.8846 IR Inten -- 2.2362 5.8037 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.01 2 6 -0.00 -0.03 -0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.05 3 6 0.00 -0.04 -0.09 -0.00 0.10 -0.05 0.00 0.04 0.03 4 6 -0.00 0.03 0.19 0.00 -0.05 -0.06 -0.00 -0.03 0.00 5 6 -0.00 0.12 -0.00 -0.00 0.00 0.09 -0.00 0.00 -0.01 6 6 -0.00 0.03 -0.19 -0.00 0.05 -0.06 0.00 0.03 0.00 7 6 0.00 -0.04 0.09 0.00 -0.10 -0.05 -0.00 -0.04 0.03 8 1 -0.01 -0.34 0.27 -0.01 -0.42 0.13 -0.00 -0.22 0.13 9 1 -0.00 -0.31 -0.40 0.00 0.26 0.05 0.00 0.07 0.03 10 1 0.00 0.13 -0.00 0.00 0.00 0.52 0.00 -0.00 0.06 11 1 -0.00 -0.31 0.40 -0.00 -0.26 0.05 -0.00 -0.07 0.03 12 1 -0.01 -0.34 -0.27 0.01 0.42 0.13 0.00 0.22 0.13 13 17 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 14 1 -0.01 0.04 0.00 0.24 -0.14 0.02 -0.41 0.51 0.02 15 1 -0.01 0.04 -0.00 -0.24 0.14 0.02 0.41 -0.51 0.02 22 23 24 A" A' A' Frequencies -- 1185.1362 1205.5082 1232.6524 Red. masses -- 1.1237 1.1405 2.8357 Frc consts -- 0.9299 0.9766 2.5386 IR Inten -- 0.0167 0.2837 8.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.13 -0.00 2 6 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.03 0.34 -0.00 3 6 0.00 -0.00 -0.01 -0.00 0.05 0.03 -0.00 0.05 0.01 4 6 -0.00 0.04 -0.03 0.00 -0.04 0.03 -0.00 -0.08 -0.07 5 6 -0.00 -0.00 0.07 0.00 -0.01 -0.00 0.00 0.02 0.00 6 6 0.00 -0.04 -0.03 0.00 -0.04 -0.03 -0.00 -0.08 0.07 7 6 -0.00 0.00 -0.01 -0.00 0.05 -0.03 -0.00 0.05 -0.01 8 1 0.00 0.11 -0.07 0.01 0.44 -0.25 0.01 -0.30 0.21 9 1 -0.00 -0.42 -0.24 -0.00 -0.42 -0.24 0.00 -0.33 -0.06 10 1 0.00 0.00 0.69 -0.00 -0.01 -0.00 -0.00 0.02 0.00 11 1 0.00 0.42 -0.24 -0.00 -0.42 0.24 0.00 -0.33 0.06 12 1 -0.00 -0.11 -0.07 0.01 0.44 0.25 0.01 -0.30 -0.21 13 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.06 0.09 0.00 0.02 -0.01 0.01 0.13 -0.39 -0.03 15 1 0.06 -0.09 0.00 0.02 -0.01 -0.01 0.13 -0.39 0.03 25 26 27 A' A" A" Frequencies -- 1280.0023 1335.4763 1366.9159 Red. masses -- 1.2470 4.8179 1.3084 Frc consts -- 1.2038 5.0626 1.4403 IR Inten -- 43.5779 0.2794 0.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.03 2 6 0.03 -0.05 0.00 0.00 0.00 0.28 -0.00 0.00 0.10 3 6 -0.00 -0.01 -0.01 0.00 -0.20 -0.11 0.00 0.07 0.02 4 6 -0.00 0.01 0.01 -0.00 0.20 -0.13 -0.00 0.01 -0.02 5 6 0.00 -0.00 0.00 -0.00 0.00 0.23 -0.00 -0.00 -0.07 6 6 -0.00 0.01 -0.01 0.00 -0.20 -0.13 0.00 -0.01 -0.02 7 6 -0.00 -0.01 0.01 -0.00 0.20 -0.11 -0.00 -0.07 0.02 8 1 0.02 0.03 -0.02 -0.00 -0.12 0.07 0.00 0.46 -0.29 9 1 0.00 0.06 0.01 0.00 0.31 0.17 0.00 0.31 0.16 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.30 0.00 0.00 0.31 11 1 0.00 0.06 -0.01 -0.00 -0.31 0.17 -0.00 -0.31 0.16 12 1 0.02 0.03 0.02 0.00 0.12 0.07 -0.00 -0.46 -0.29 13 17 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.55 -0.42 0.07 -0.13 0.34 0.05 -0.05 0.14 0.02 15 1 0.55 -0.42 -0.07 0.13 -0.34 0.05 0.05 -0.14 0.02 28 29 30 A" A' A' Frequencies -- 1490.8593 1491.2898 1533.0805 Red. masses -- 2.1735 1.1194 2.1981 Frc consts -- 2.8463 1.4668 3.0439 IR Inten -- 6.9694 3.3556 3.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.04 -0.09 0.00 -0.00 -0.03 -0.00 2 6 0.00 -0.00 -0.16 -0.01 0.02 -0.00 0.00 0.14 0.00 3 6 -0.00 -0.09 0.06 0.00 0.00 0.00 -0.00 -0.07 -0.10 4 6 0.00 0.14 0.01 -0.00 -0.01 -0.00 -0.00 -0.12 0.11 5 6 0.00 -0.00 -0.13 -0.00 0.00 -0.00 0.00 0.11 0.00 6 6 -0.00 -0.14 0.01 -0.00 -0.01 0.00 -0.00 -0.12 -0.11 7 6 0.00 0.09 0.06 0.00 0.00 -0.00 -0.00 -0.07 0.10 8 1 0.00 -0.13 0.20 -0.00 -0.02 0.01 0.00 0.41 -0.16 9 1 0.00 0.30 0.28 -0.00 -0.00 0.00 0.00 0.44 0.20 10 1 -0.00 -0.00 0.64 0.00 0.00 0.00 -0.00 0.13 -0.00 11 1 -0.00 -0.30 0.28 -0.00 -0.00 -0.00 0.00 0.44 -0.20 12 1 -0.00 0.13 0.20 -0.00 -0.02 -0.01 0.00 0.41 0.16 13 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.03 -0.15 -0.02 0.36 0.43 0.43 -0.00 -0.04 -0.00 15 1 -0.03 0.15 -0.02 0.36 0.43 -0.43 -0.00 -0.04 0.00 31 32 33 A" A' A' Frequencies -- 1624.1920 1643.5074 3096.1538 Red. masses -- 5.3218 5.3751 1.0571 Frc consts -- 8.2714 8.5542 5.9708 IR Inten -- 0.3587 0.0439 12.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.03 0.00 0.05 0.05 -0.00 2 6 0.00 -0.00 -0.30 0.00 -0.22 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.10 0.19 -0.00 0.29 0.09 -0.00 -0.00 0.00 4 6 0.00 0.06 -0.20 0.00 -0.26 0.06 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.35 -0.00 0.13 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.06 -0.20 0.00 -0.26 -0.06 -0.00 0.00 -0.00 7 6 0.00 -0.10 0.19 -0.00 0.29 -0.09 -0.00 -0.00 -0.00 8 1 0.00 0.30 -0.04 0.00 -0.33 0.27 0.00 0.01 0.02 9 1 -0.00 0.25 -0.04 0.00 0.24 0.23 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.50 0.00 0.15 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.25 -0.04 0.00 0.24 -0.23 0.00 0.00 0.00 12 1 -0.00 -0.30 -0.04 0.00 -0.33 -0.27 0.00 0.01 -0.02 13 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.03 -0.15 -0.03 -0.01 0.02 -0.02 -0.29 -0.26 0.59 15 1 -0.03 0.15 -0.03 -0.01 0.02 0.02 -0.29 -0.26 -0.59 34 35 36 A" A' A" Frequencies -- 3154.3132 3158.4529 3161.1150 Red. masses -- 1.1104 1.0862 1.0890 Frc consts -- 6.5094 6.3842 6.4112 IR Inten -- 1.1363 3.8043 2.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 0.01 0.00 -0.02 0.04 -0.00 0.03 -0.05 4 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.01 0.02 5 6 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 -0.01 0.02 7 6 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.03 -0.05 8 1 -0.00 -0.08 -0.13 -0.00 0.25 0.44 -0.00 0.31 0.53 9 1 0.00 -0.03 0.05 -0.00 0.21 -0.36 -0.00 0.15 -0.26 10 1 0.00 -0.00 0.00 0.00 -0.37 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.03 0.05 -0.00 0.21 0.36 0.00 -0.15 -0.26 12 1 0.00 0.08 -0.13 -0.00 0.25 -0.44 0.00 -0.31 0.53 13 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.29 -0.27 0.56 0.01 0.01 -0.01 -0.07 -0.06 0.13 15 1 0.29 0.27 0.56 0.01 0.01 0.01 0.07 0.06 0.13 37 38 39 A' A" A' Frequencies -- 3170.1167 3179.2501 3188.9299 Red. masses -- 1.0903 1.0937 1.0975 Frc consts -- 6.4555 6.5131 6.5757 IR Inten -- 6.3399 23.3735 11.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.03 -0.00 0.02 -0.02 -0.00 0.01 -0.01 4 6 -0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.02 -0.04 5 6 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.00 6 6 -0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00 -0.02 0.04 7 6 0.00 -0.02 -0.03 0.00 -0.02 -0.02 -0.00 0.01 0.01 8 1 -0.00 0.22 0.39 -0.00 0.15 0.26 0.00 -0.10 -0.16 9 1 0.00 -0.13 0.22 0.00 -0.32 0.55 -0.00 0.25 -0.44 10 1 -0.00 0.68 -0.00 0.00 0.00 -0.01 -0.00 0.63 -0.00 11 1 0.00 -0.13 -0.22 -0.00 0.32 0.55 -0.00 0.25 0.44 12 1 -0.00 0.22 -0.39 0.00 -0.15 0.26 0.00 -0.10 0.16 13 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 15 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 126.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 429.345827 1844.128378 2054.791018 X -0.308875 0.000000 0.951103 Y 0.951103 0.000000 0.308875 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20173 0.04697 0.04215 Rotational constants (GHZ): 4.20347 0.97864 0.87831 Zero-point vibrational energy 313079.8 (Joules/Mol) 74.82787 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.01 158.51 388.11 476.15 594.80 (Kelvin) 688.99 816.95 917.53 949.60 1020.15 1128.20 1186.91 1226.13 1313.09 1343.49 1406.92 1437.67 1470.64 1510.73 1585.11 1675.24 1705.15 1734.46 1773.51 1841.64 1921.45 1966.69 2145.01 2145.63 2205.76 2336.85 2364.64 4454.67 4538.35 4544.31 4548.14 4561.09 4574.23 4588.16 Zero-point correction= 0.119246 (Hartree/Particle) Thermal correction to Energy= 0.126178 Thermal correction to Enthalpy= 0.127122 Thermal correction to Gibbs Free Energy= 0.086669 Sum of electronic and zero-point Energies= -731.150316 Sum of electronic and thermal Energies= -731.143383 Sum of electronic and thermal Enthalpies= -731.142439 Sum of electronic and thermal Free Energies= -731.182893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.178 25.822 85.142 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 28.877 Vibrational 77.401 19.860 15.858 Vibration 1 0.595 1.979 5.018 Vibration 2 0.606 1.941 3.266 Vibration 3 0.674 1.729 1.598 Vibration 4 0.713 1.614 1.256 Vibration 5 0.777 1.441 0.915 Vibration 6 0.835 1.297 0.713 Vibration 7 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.136522D-39 -39.864798 -91.792089 Total V=0 0.964745D+15 14.984413 34.502885 Vib (Bot) 0.537702D-53 -53.269458 -122.657461 Vib (Bot) 1 0.457720D+01 0.660600 1.521088 Vib (Bot) 2 0.185902D+01 0.269285 0.620052 Vib (Bot) 3 0.716534D+00 -0.144763 -0.333330 Vib (Bot) 4 0.564270D+00 -0.248513 -0.572222 Vib (Bot) 5 0.426864D+00 -0.369711 -0.851290 Vib (Bot) 6 0.349586D+00 -0.456446 -1.051005 Vib (Bot) 7 0.271640D+00 -0.566007 -1.303278 Vib (V=0) 0.379973D+02 1.579752 3.637514 Vib (V=0) 1 0.510443D+01 0.707947 1.630109 Vib (V=0) 2 0.242509D+01 0.384728 0.885869 Vib (V=0) 3 0.137374D+01 0.137904 0.317537 Vib (V=0) 4 0.125392D+01 0.098271 0.226278 Vib (V=0) 5 0.115743D+01 0.063494 0.146201 Vib (V=0) 6 0.111009D+01 0.045358 0.104442 Vib (V=0) 7 0.106902D+01 0.028987 0.066746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556073D+08 7.745132 17.833825 Rotational 0.456592D+06 5.659529 13.031546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000691 0.000064752 0.000098935 2 6 0.000000479 0.000044905 0.000116288 3 6 0.000019111 -0.000016454 -0.000108893 4 6 -0.000010351 -0.000002305 0.000057276 5 6 0.000000092 0.000008641 -0.000039093 6 6 0.000010299 -0.000002525 0.000057276 7 6 -0.000019458 -0.000016042 -0.000108893 8 1 0.000014565 0.000014577 0.000010984 9 1 0.000004370 0.000003414 0.000008070 10 1 -0.000000134 -0.000012542 0.000006211 11 1 -0.000004297 0.000003506 0.000008070 12 1 -0.000014251 0.000014885 0.000010984 13 17 -0.000000389 -0.000036466 0.000014035 14 1 -0.000000833 -0.000034168 -0.000065624 15 1 0.000000104 -0.000034178 -0.000065624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116288 RMS 0.000041326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078016 RMS 0.000022052 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 --- 0.00135 0.01572 0.01670 0.01717 0.02018 Eigenvalues --- 0.02301 0.02461 0.02656 0.02825 0.02866 Eigenvalues --- 0.05020 0.07662 0.10930 0.11401 0.11750 Eigenvalues --- 0.11903 0.12379 0.12804 0.13645 0.18321 Eigenvalues --- 0.18625 0.19108 0.19620 0.19835 0.20009 Eigenvalues --- 0.27885 0.31659 0.34369 0.34941 0.35184 Eigenvalues --- 0.35497 0.35536 0.35596 0.35793 0.40989 Eigenvalues --- 0.41174 0.45849 0.46098 0.50517 Angle between quadratic step and forces= 51.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036244 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82247 0.00002 0.00000 0.00006 0.00006 2.82253 R2 3.48012 -0.00004 0.00000 -0.00022 -0.00022 3.47991 R3 2.05311 0.00004 0.00000 0.00013 0.00013 2.05324 R4 2.05311 0.00004 0.00000 0.00013 0.00013 2.05324 R5 2.63817 -0.00003 0.00000 -0.00008 -0.00008 2.63809 R6 2.63817 -0.00003 0.00000 -0.00008 -0.00008 2.63809 R7 2.62585 0.00005 0.00000 0.00013 0.00013 2.62598 R8 2.04934 -0.00002 0.00000 -0.00007 -0.00007 2.04927 R9 2.62972 -0.00002 0.00000 -0.00004 -0.00004 2.62968 R10 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R11 2.62972 -0.00002 0.00000 -0.00004 -0.00004 2.62968 R12 2.04742 0.00001 0.00000 0.00002 0.00002 2.04744 R13 2.62585 0.00005 0.00000 0.00013 0.00013 2.62598 R14 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R15 2.04934 -0.00002 0.00000 -0.00007 -0.00007 2.04927 A1 1.95665 -0.00001 0.00000 0.00003 0.00003 1.95667 A2 1.96057 0.00006 0.00000 0.00037 0.00037 1.96093 A3 1.96057 0.00006 0.00000 0.00037 0.00037 1.96093 A4 1.83074 -0.00002 0.00000 -0.00005 -0.00005 1.83070 A5 1.83074 -0.00002 0.00000 -0.00005 -0.00005 1.83070 A6 1.91598 -0.00008 0.00000 -0.00074 -0.00074 1.91525 A7 2.10348 -0.00002 0.00000 -0.00013 -0.00013 2.10335 A8 2.10348 -0.00002 0.00000 -0.00013 -0.00013 2.10335 A9 2.07621 0.00005 0.00000 0.00026 0.00026 2.07647 A10 2.10445 -0.00003 0.00000 -0.00015 -0.00015 2.10430 A11 2.08647 0.00002 0.00000 0.00009 0.00009 2.08656 A12 2.09227 0.00001 0.00000 0.00006 0.00006 2.09233 A13 2.09515 -0.00001 0.00000 -0.00004 -0.00004 2.09511 A14 2.09183 0.00001 0.00000 0.00010 0.00010 2.09193 A15 2.09620 -0.00001 0.00000 -0.00006 -0.00006 2.09614 A16 2.09097 0.00002 0.00000 0.00012 0.00012 2.09109 A17 2.09611 -0.00001 0.00000 -0.00006 -0.00006 2.09604 A18 2.09611 -0.00001 0.00000 -0.00006 -0.00006 2.09604 A19 2.09515 -0.00001 0.00000 -0.00004 -0.00004 2.09511 A20 2.09620 -0.00001 0.00000 -0.00006 -0.00006 2.09614 A21 2.09183 0.00001 0.00000 0.00010 0.00010 2.09193 A22 2.10445 -0.00003 0.00000 -0.00015 -0.00015 2.10430 A23 2.08647 0.00002 0.00000 0.00009 0.00009 2.08656 A24 2.09227 0.00001 0.00000 0.00006 0.00006 2.09233 D1 -1.57459 -0.00000 0.00000 -0.00014 -0.00014 -1.57473 D2 1.57459 0.00000 0.00000 0.00014 0.00014 1.57473 D3 0.48186 0.00000 0.00000 0.00007 0.00007 0.48193 D4 -2.65214 0.00001 0.00000 0.00034 0.00034 -2.65180 D5 2.65214 -0.00001 0.00000 -0.00034 -0.00034 2.65180 D6 -0.48186 -0.00000 0.00000 -0.00007 -0.00007 -0.48193 D7 -3.13543 0.00001 0.00000 0.00052 0.00052 -3.13491 D8 0.00882 0.00001 0.00000 0.00069 0.00069 0.00951 D9 -0.00131 0.00001 0.00000 0.00025 0.00025 -0.00106 D10 -3.14024 0.00001 0.00000 0.00042 0.00042 -3.13983 D11 3.13543 -0.00001 0.00000 -0.00052 -0.00052 3.13491 D12 -0.00882 -0.00001 0.00000 -0.00069 -0.00069 -0.00951 D13 0.00131 -0.00001 0.00000 -0.00025 -0.00025 0.00106 D14 3.14024 -0.00001 0.00000 -0.00042 -0.00042 3.13983 D15 -0.00020 -0.00000 0.00000 -0.00002 -0.00002 -0.00022 D16 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13943 D17 3.13872 -0.00000 0.00000 -0.00019 -0.00019 3.13854 D18 -0.00484 -0.00000 0.00000 -0.00016 -0.00016 -0.00501 D19 0.00172 -0.00000 0.00000 -0.00021 -0.00021 0.00151 D20 3.14045 -0.00001 0.00000 -0.00034 -0.00034 3.14011 D21 -3.13789 -0.00000 0.00000 -0.00024 -0.00024 -3.13813 D22 0.00083 -0.00001 0.00000 -0.00036 -0.00036 0.00047 D23 -0.00172 0.00000 0.00000 0.00021 0.00021 -0.00151 D24 3.13789 0.00000 0.00000 0.00024 0.00024 3.13813 D25 -3.14045 0.00001 0.00000 0.00034 0.00034 -3.14011 D26 -0.00083 0.00001 0.00000 0.00036 0.00036 -0.00047 D27 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D28 -3.13872 0.00000 0.00000 0.00019 0.00019 -3.13854 D29 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D30 0.00484 0.00000 0.00000 0.00016 0.00016 0.00501 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.173507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8416 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3916 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0834 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3916 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3895 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.1075 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.3323 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 112.3323 -DE/DX = 0.0001 ! ! A4 A(13,1,14) 104.8939 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.8939 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.7777 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 120.5204 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5204 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9579 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.576 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5457 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.878 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0431 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8532 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1036 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8037 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.098 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.098 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0431 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1036 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8532 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.576 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5457 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.878 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.2175 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.2175 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 27.6085 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.9565 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.9565 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -27.6085 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6471 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.5055 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0753 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.9227 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.6471 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.5055 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0753 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9227 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0113 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8757 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.8356 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.2774 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0988 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9344 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.7879 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0476 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0988 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7879 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9344 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0476 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0113 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.8356 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8757 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.2774 -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 0.902905D+00 0.229496D+01 0.765515D+01 x -0.740506D-02 -0.188218D-01 -0.627827D-01 y -0.693961D+00 -0.176387D+01 -0.588365D+01 z 0.577582D+00 0.146807D+01 0.489694D+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 0.958169D+02 0.141986D+02 0.157981D+02 aniso 0.502386D+02 0.744460D+01 0.828323D+01 xx 0.949527D+02 0.140705D+02 0.156556D+02 yx -0.279897D+00 -0.414764D-01 -0.461488D-01 yy 0.687253D+02 0.101840D+02 0.113313D+02 zx -0.972792D-01 -0.144153D-01 -0.160392D-01 zy -0.911647D+01 -0.135092D+01 -0.150310D+01 zz 0.123773D+03 0.183412D+02 0.204073D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00098691 -0.09248766 0.24272230 6 0.02309963 2.16476852 1.93699630 6 2.30697788 3.20682222 2.74813875 6 2.33181721 5.29840851 4.33550522 6 0.06801863 6.37432790 5.13114725 6 -2.21822352 5.34696069 4.33550522 6 -2.23802220 3.25532061 2.74813875 1 -4.02255978 2.46187950 2.12712708 1 -3.98621367 6.17332775 4.95458803 1 0.08540806 8.00396831 6.37045899 1 4.11703864 6.08686026 4.95458803 1 4.07417788 2.37548153 2.12712708 17 0.00848764 0.79541429 -3.12221593 1 1.66610474 -1.26642698 0.48342518 1 -1.69274964 -1.23058560 0.48342518 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.902905D+00 0.229496D+01 0.765515D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.902905D+00 0.229496D+01 0.765515D+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 0.958169D+02 0.141986D+02 0.157981D+02 aniso 0.502386D+02 0.744460D+01 0.828323D+01 xx 0.949554D+02 0.140709D+02 0.156560D+02 yx -0.285463D-01 -0.423013D-02 -0.470665D-02 yy 0.922805D+02 0.136746D+02 0.152150D+02 zx 0.306478D+00 0.454153D-01 0.505314D-01 zy 0.287214D+02 0.425607D+01 0.473552D+01 zz 0.100215D+03 0.148503D+02 0.165232D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7Cl1\BESSELMAN\03-Au g-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H8 chloromethylbenzene Cs\\0,1\C,-0.0013874892,-0.130 0277618,0.0445434157\C,-0.0005870457,-0.0550146179,1.5362463328\C,1.20 22994984,-0.0367982765,2.2445615432\C,1.2042992887,0.0256099515,3.6326 973323\C,0.0007559834,0.0708466478,4.3298024671\C,-1.2034785777,0.0513 026615,3.6326973319\C,-1.2028109714,-0.0111340295,2.2445615428\H,-2.14 27995659,-0.0235324364,1.7038901755\H,-2.1433881915,0.0828590371,4.170 6894585\H,0.0012639087,0.1184466024,5.4122036039\H,2.1446682641,0.0371 024113,4.1706894593\H,2.1418094858,-0.069252276,1.7038901763\Cl,0.0164 235075,1.539119767,-0.7333576192\H,0.8821067455,-0.6287342758,-0.34420 38517\H,-0.8953224479,-0.6097678365,-0.3442038521\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-731.2695617\RMSD=1.861e-09\RMSF=4.133e-05\ZeroPoi nt=0.1192458\Thermal=0.1261783\ETot=-731.1433834\HTot=-731.1424392\GTo t=-731.182893\Dipole=-0.0074051,-0.693961,0.5775821\DipoleDeriv=0.1484 486,0.0054467,-0.0053401,0.0054467,0.6588229,-0.500444,-0.0034375,-0.3 221417,0.7439718,-0.032368,-0.0010829,-0.0007038,-0.0010828,-0.1338342 ,-0.0659532,-0.0000203,-0.0019057,-0.0395738,0.0368152,-0.0134362,-0.0 202281,0.0063075,-0.0972303,-0.009427,-0.0822787,0.0173668,-0.037125,0 .0579682,-0.0087925,0.0932887,0.004536,-0.1224832,0.0047587,0.1041281, 0.0125632,-0.0398122,-0.0145587,-0.0011484,0.0001046,-0.0011484,-0.122 1667,0.0097984,0.0003132,0.0293543,0.061407,0.0579769,0.0049407,-0.093 1659,-0.0083877,-0.1224918,0.0067483,-0.1038362,0.0147823,-0.0398122,0 .0369063,0.0105732,0.0200224,-0.0091705,-0.0973214,-0.0098565,0.082630 5,0.0156071,-0.037125,-0.034326,-0.0021822,-0.0686618,0.0001618,0.1206 324,-0.0050674,-0.0809492,-0.011119,0.0226547,-0.0539264,0.0019345,0.0 760177,0.0033917,0.132674,-0.0080313,0.06654,-0.001236,0.0168147,0.069 3194,0.0006716,-0.000092,0.0006716,0.1322529,-0.0086194,-0.0000854,-0. 0080005,-0.0976714,-0.0539551,0.0020489,-0.0761718,0.0005917,0.1327026 ,-0.0064073,-0.0665512,0.0001841,0.0168147,-0.0342123,0.0054872,0.0685 38,0.0031432,0.1205187,-0.0065315,0.0806935,-0.0128439,0.0226547,-0.16 64231,-0.0036449,0.0052305,-0.0036449,-0.5079653,0.4901776,0.0020864,0 .1955243,-0.5733396,-0.0076786,0.0646584,0.0587663,0.0426568,-0.048209 3,0.0538065,-0.0004408,0.0359411,-0.0099291,-0.0099866,-0.0654742,-0.0 576048,-0.0434727,-0.0459014,0.0550483,0.0012076,0.0359235,-0.0099291\ Polar=94.9527415,-0.2798969,68.7253499,-0.0972792,-9.1164717,123.77257 86\Quadrupole=3.1510471,-3.3465477,0.1955006,-0.0693419,0.0327585,3.06 99451\PG=CS [SG(C3H1Cl1),X(C4H6)]\NImag=0\\0.61170484,-0.00305377,0.32 555486,0.00119193,0.11170079,0.44679278,-0.09787908,0.00035587,-0.0001 1220,0.66489560,0.00035587,-0.06453301,-0.01051438,-0.00524063,0.17382 867,-0.00031038,-0.02908655,-0.20877408,0.00022740,0.02131024,0.634341 84,0.00458464,0.00293868,-0.00799477,-0.26720751,-0.00218706,-0.108661 16,0.70347423,-0.00096104,0.00221698,-0.00230157,0.00173313,-0.0674950 3,-0.00285411,-0.00851447,0.13798814,-0.02935262,-0.00079968,-0.026001 12,-0.04500120,-0.00220695,-0.16844193,-0.03835836,0.02308801,0.683410 18,-0.00419430,0.00038848,-0.00391603,0.03409194,-0.00021267,-0.028011 13,-0.13092528,-0.00130549,-0.03341965,0.71619591,0.00078801,0.0058877 4,-0.00005169,-0.00431424,0.00759616,-0.00133896,0.00239459,-0.0638436 3,-0.01124906,-0.00562704,0.13550947,-0.00416355,-0.00204559,0.0033791 4,-0.07632140,-0.00128973,-0.02898712,0.03163514,-0.01067882,-0.330068 72,0.03687793,0.02342717,0.67408671,-0.00279806,0.00002154,-0.00000249 ,-0.06869056,0.00065741,0.00000915,0.03410149,0.00450249,0.07747803,-0 .27740417,0.00485220,0.05186397,0.65093766,0.00002154,-0.00077941,-0.0 0023285,0.00065740,-0.00708928,0.00085723,0.00091749,0.00777395,-0.002 74901,0.00772432,-0.06378594,-0.00556380,-0.00549591,0.13594998,0.0000 0197,0.00018480,0.00056355,-0.00000352,-0.00032924,0.00070251,0.030394 12,-0.00202101,-0.02826361,0.11689900,-0.00649820,-0.18002531,0.000286 92,0.02688821,0.73687612,-0.00421481,-0.00017286,0.00391403,0.03417646 ,-0.00035465,0.02797618,-0.01731366,-0.00157186,-0.02885726,-0.0590657 6,0.00185260,0.02323767,-0.27757521,-0.00316124,-0.11701105,0.71617159 ,-0.00057238,0.00590825,-0.00013524,0.00374691,0.00751165,-0.00193638, -0.00132464,-0.00676630,-0.00173572,-0.00041446,0.00831385,0.00230070, -0.00028911,-0.06361490,-0.00400221,-0.00676653,0.13553379,0.00411895, -0.00213397,0.00337914,0.07627650,-0.00291806,-0.02898712,-0.02902723, -0.00277827,-0.05102970,-0.02318329,0.00279604,0.06542039,-0.05197088, -0.00445581,-0.18002531,-0.03636962,0.02420877,0.67408671,0.00454137,- 0.00298829,0.00794383,-0.26710689,0.00644755,0.10857552,-0.05919594,-0 .00075430,-0.02236398,-0.01724706,0.00154834,0.02896133,0.03397387,-0. 00147670,-0.03043033,-0.13091797,-0.00096296,-0.03185581,0.70358003,0. 00091143,0.00226025,-0.00247164,0.00252736,-0.06759566,-0.00517218,0.0 0222910,0.00990142,0.00357330,0.00179556,-0.00683290,-0.00339705,-0.00 506170,0.00790157,-0.00137197,0.00273711,-0.06385094,-0.01000133,-0.00 355745,0.13788234,0.02932887,-0.00142586,-0.02600112,0.04494386,-0.003 16672,-0.16844193,0.02243514,0.00309527,0.06229532,0.02881365,-0.00235 111,-0.05102970,-0.07751905,-0.00109508,-0.02826361,0.03317200,-0.0119 5964,-0.33006872,0.03884230,0.02226422,0.68341018,0.00072457,-0.000223 38,-0.00194087,-0.02001268,-0.00041941,-0.01563091,-0.00301106,0.00024 748,0.00404194,0.00018965,0.00003291,0.00083288,0.00178170,0.00009096, 0.00048424,0.00390473,0.00007613,0.00165120,-0.26455808,-0.00240762,-0 .11652359,0.28044875,0.00052854,-0.00275713,0.00050489,0.00065332,0.00 360881,-0.00016449,0.00036013,0.00626765,-0.00026180,0.00005505,-0.000 84556,-0.00004922,0.00010347,0.00727702,-0.00064320,-0.00143996,0.0033 7170,-0.00069194,-0.00230036,-0.03654501,-0.00241997,0.00249251,0.0249 2595,0.00104502,0.00057462,0.00112277,0.01362328,0.00008991,0.01062372 ,0.00339772,-0.00032725,-0.00104819,0.00070477,-0.00001072,-0.00070584 ,0.00141289,-0.00055924,-0.00557573,-0.02931291,-0.00015263,-0.0109118 4,-0.11693676,-0.00290562,-0.12687327,0.12671399,0.00337238,0.13221353 ,0.00003105,0.00011172,-0.00033179,0.00184822,0.00006792,-0.00056212,0 .00022336,-0.00006431,-0.00089800,-0.00309482,-0.00008272,-0.00403590, -0.01895373,0.00087917,0.01593727,-0.26669023,0.00708775,0.11816738,0. 00380537,-0.00004478,-0.00164372,0.00078804,-0.00003201,0.00036395,0.2 8205365,0.00010240,0.00024169,0.00020876,0.00011161,0.00736659,-0.0007 7026,-0.00003137,-0.00087264,-0.00004134,-0.00008255,0.00708274,-0.000 27276,-0.00036721,0.00313433,0.00031839,0.00707541,-0.03664854,-0.0051 6428,0.00117480,0.00304822,-0.00061988,-0.00007371,-0.00397282,0.00020 589,-0.00776457,0.02554041,0.00145336,-0.00036865,-0.00016240,-0.00141 915,-0.00039941,-0.00526017,-0.00088946,-0.00000527,-0.00083799,-0.003 21062,-0.00031649,-0.00083993,-0.01497840,0.00054310,0.01220055,0.1180 6873,-0.00515252,-0.12780057,0.02926990,-0.00081187,-0.01105326,-0.000 35959,0.00022800,0.00108378,-0.12776337,0.00583497,0.13194815,0.000107 03,-0.00000992,0.00000166,-0.00142580,0.00000497,-0.00000051,-0.004468 64,0.00024415,0.00233322,0.00487804,0.00123240,0.02860120,-0.06037481, 0.00024872,-0.00013955,0.00485156,-0.00126879,-0.02861639,-0.00447479, 0.00000547,-0.00233849,0.00003200,-0.00007934,-0.00139651,0.00101732,- 0.00002185,0.00057781,0.05869083,-0.00000992,-0.00082252,0.00015528,0. 00000497,-0.00095971,-0.00004826,0.00029382,0.00722062,-0.00027201,-0. 00002839,0.00314646,-0.00101709,0.00024872,-0.03706918,-0.01307742,-0. 00000801,0.00317293,-0.00040653,-0.00004419,0.00722678,-0.00022216,0.0 0001403,0.00010844,-0.00006148,-0.00004794,-0.00383982,0.00020169,-0.0 0035173,0.02573279,-0.00000074,-0.00006926,0.00000959,0.00000128,0.000 11985,0.00070734,0.00311569,-0.00033848,0.00062844,-0.00228430,-0.0006 1461,-0.01157515,-0.00014002,-0.01312210,-0.33403781,0.00227067,-0.000 66321,-0.01157515,-0.00312221,-0.00027192,0.00062844,0.00019767,-0.000 04735,-0.00065166,-0.00024980,0.00021126,0.00081721,0.00015499,0.01452 521,0.35489955,0.00002658,-0.00010712,0.00033617,0.00184690,0.00004989 ,0.00054556,0.00378092,0.00002914,0.00163012,-0.26688764,-0.00217356,- 0.11825068,-0.01895460,-0.00040770,-0.01592684,-0.00308666,0.00029978, 0.00402916,0.00022490,0.00004089,0.00089692,-0.00001927,-0.00002013,-0 .00008793,-0.00099591,-0.00003067,-0.00079984,0.00101660,-0.00005572,0 .00025425,0.28226814,-0.00009781,0.00024617,0.00020163,0.00000620,0.00 736791,-0.00078207,-0.00119044,0.00307267,-0.00065481,-0.00216122,-0.0 3645113,-0.00264153,0.00083868,0.00313519,0.00065841,0.00029960,0.0070 7458,-0.00035882,0.00000795,-0.00087419,-0.00006049,-0.00001205,-0.001 12375,0.00004731,0.00005554,0.00016933,0.00002170,-0.00008180,-0.00383 910,0.00020589,0.00228501,0.02532591,-0.00146089,-0.00033755,-0.000162 40,0.00141031,-0.00042960,-0.00526017,-0.02928055,-0.00018710,-0.01105 326,-0.11815180,-0.00263188,-0.12780057,0.01498658,0.00022335,0.012200 55,0.00320314,-0.00038493,-0.00083993,0.00088914,-0.00002425,-0.000837 99,-0.00009545,0.00005361,0.00005122,0.00080012,0.00000463,0.00038637, -0.00057338,0.00021397,0.00081721,0.12785879,0.00310730,0.13194815,0.0 0071648,0.00014924,0.00195120,-0.02000691,0.00092346,0.01562384,-0.264 35381,0.00726994,0.11644542,0.00393358,-0.00008812,-0.00166559,0.00178 006,0.00002637,-0.00049785,0.00018730,-0.00005495,-0.00083374,-0.00301 980,-0.00004925,-0.00404660,-0.00104073,0.00003373,0.00078654,-0.00001 909,-0.00001153,0.00009658,0.00003343,-0.00001243,-0.00019864,0.000788 13,-0.00002790,0.00036437,0.28022605,-0.00060268,-0.00274904,0.0004633 6,-0.00014927,0.00360304,-0.00049800,0.00716268,-0.03674927,-0.0049059 2,0.00142797,0.00334284,-0.00065655,0.00001385,0.00727867,-0.00063272, -0.00007710,-0.00084322,-0.00003144,-0.00016190,0.00627639,-0.00017549 ,-0.00000296,0.00040076,0.00003802,-0.00000344,-0.00112393,0.00005157, 0.00008094,0.00010701,-0.00004312,-0.00006961,-0.00397290,0.00022027,- 0.00794159,0.02514866,-0.00103252,0.00059679,0.00112276,-0.01361826,0. 00038060,0.01062372,0.11684813,-0.00540027,-0.12687327,0.02930298,-0.0 0077810,-0.01091184,-0.00142450,-0.00052897,-0.00557573,-0.00070484,0. 00000432,-0.00070584,-0.00340392,-0.00025467,-0.00104819,-0.00078555,0 .00005480,0.00052716,0.00008892,0.00004542,0.00005122,0.00139488,-0.00 009126,-0.00065166,-0.00035947,0.00021361,0.00108378,-0.12661317,0.006 07556,0.13221353,-0.03200769,-0.00058423,0.00009062,0.00260619,-0.0000 9891,0.00021035,-0.00066959,0.00014517,-0.00158559,-0.00043326,-0.0000 4150,0.00149603,0.00141049,-0.00001682,0.00000396,-0.00041080,0.000072 36,-0.00146685,-0.00059898,-0.00012778,0.00154520,0.00013658,0.0000670 3,0.00001958,-0.00001399,-0.00006781,-0.00003313,0.00004746,-0.0000028 4,0.00000060,-0.00001028,0.00006780,0.00003682,0.00014277,-0.00008621, -0.00002139,0.02007177,-0.00058423,-0.08675269,0.00849268,-0.00009891, -0.00666254,0.01971228,-0.00343596,0.00021587,-0.00187597,-0.00097962, 0.00103490,0.00135176,-0.00001682,-0.00016593,0.00037100,0.00101047,0. 00101244,0.00138338,0.00345335,0.00014526,-0.00190938,-0.00037604,-0.0 0075580,-0.00008515,-0.00010617,-0.00001087,0.00017342,-0.00000284,-0. 00021859,0.00005580,0.00010615,-0.00001459,0.00017267,0.00035686,-0.00 076198,-0.00008472,0.00131890,0.14365765,0.00022638,0.02121549,-0.0301 1363,0.00028172,0.02640165,-0.01881409,0.00254557,0.00107517,0.0008226 7,0.00090033,-0.00148638,-0.00057377,0.00000112,0.00010504,-0.00071512 ,-0.00093184,-0.00146683,-0.00057377,-0.00252205,0.00112924,0.00082266 ,0.00033248,0.00062688,0.00002377,0.00009688,-0.00002367,-0.00009914,0 .00000213,0.00020001,-0.00003672,-0.00009736,-0.00002160,-0.00009914,- 0.00031903,0.00063383,0.00002377,-0.00056183,-0.05265129,0.04739330,-0 .23854260,0.10129724,0.07974194,0.00143562,-0.00168552,-0.00047476,0.0 0078988,-0.00065412,-0.00169191,0.00002619,-0.00032550,0.00059632,0.00 037817,-0.00006025,-0.00009616,-0.00005145,0.00004405,-0.00031952,0.00 019228,0.00036181,0.00038483,0.00036359,-0.00001200,-0.00014494,0.0000 0140,0.00002469,0.00002271,0.00003571,0.00010250,0.00002617,0.00000060 ,0.00003727,0.00003593,0.00027283,0.00040282,0.00018397,0.00500545,-0. 00329849,-0.00096516,0.24864384,0.10134480,-0.09408978,-0.05386695,0.0 0202531,0.00172263,0.00039087,0.00008660,0.00013267,0.00080479,-0.0000 8114,0.00009852,-0.00017263,-0.00039327,0.00003173,0.00007862,0.000494 51,-0.00026511,0.00071212,-0.00028497,0.00093561,-0.00072221,0.0001876 0,0.00010190,-0.00000738,-0.00003525,-0.00009814,-0.00001980,-0.000024 50,0.00001611,0.00002574,0.00002054,-0.00001778,0.00001880,-0.00038072 ,-0.00006278,-0.00022263,0.01584588,-0.02550236,0.00214177,-0.10781766 ,0.10765191,0.07736687,-0.04983383,-0.08257749,0.02747984,-0.01381885, -0.01201625,0.00182231,0.00081311,0.00158290,-0.00001455,0.00020010,-0 .00011030,-0.00011241,-0.00015386,-0.00003052,0.00132628,0.00087579,-0 .00025799,-0.00204241,-0.00113607,-0.00512173,0.00001716,-0.00030687,0 .00007085,0.00001082,0.00008429,-0.00044723,-0.00008564,-0.00004907,0. 00001020,-0.00001983,-0.00002102,0.00001340,-0.00106961,-0.00023294,0. 00004973,-0.00800673,0.01253362,0.00096961,-0.08704456,0.04543083,0.09 261110,-0.24280002,-0.09812319,-0.08087325,0.00142851,0.00169180,0.000 48299,0.00019098,-0.00034592,-0.00040015,-0.00006303,-0.00004837,0.000 33464,0.00038769,0.00005265,0.00009782,0.00003490,0.00032686,-0.000599 87,0.00080168,0.00063984,0.00170870,0.00027220,-0.00040996,-0.00018868 ,-0.00000064,-0.00003764,-0.00003552,0.00003404,-0.00010288,-0.0000256 2,0.00000158,-0.00002682,-0.00002313,0.00035972,0.00000650,0.00014475, 0.00472387,0.00265335,0.00101064,-0.01855152,-0.01098774,-0.00962752,0 .25318004,-0.09817075,-0.08983236,-0.05215307,-0.00201903,0.00172975,0 .00038066,0.00030086,0.00093691,-0.00071383,-0.00049882,-0.00025352,0. 00070514,0.00038567,0.00002221,0.00007655,0.00008250,0.00008981,-0.000 15987,-0.00010088,0.00012086,0.00076850,0.00037357,-0.00006215,-0.0002 1865,-0.00002091,-0.00001654,0.00001956,0.00002412,0.00001779,0.000026 29,0.00003312,-0.00009832,-0.00001931,-0.00019311,0.00010576,-0.000010 47,-0.01649102,-0.02522078,0.00212069,0.01158316,0.00934488,0.00561478 ,0.10471153,0.10311572,-0.07841266,-0.04817155,-0.08257749,-0.02776846 ,-0.01322931,-0.01201625,0.00201771,-0.00117940,-0.00512173,-0.0013072 9,0.00090389,-0.00025799,0.00010910,-0.00015622,-0.00003052,0.00001882 ,0.00019974,-0.00011030,-0.00180454,0.00085181,0.00158290,0.00106440,- 0.00025572,0.00004973,0.00001938,-0.00002143,0.00001340,0.00008457,-0. 00005089,0.00001020,-0.00000902,0.00008450,-0.00044723,-0.00002370,-0. 00030644,0.00007085,0.00827236,0.01235991,0.00096961,0.00974514,0.0054 0806,0.00525372,0.08799419,0.04356304,0.09261110\\-0.00000069,-0.00006 475,-0.00009894,-0.00000048,-0.00004490,-0.00011629,-0.00001911,0.0000 1645,0.00010889,0.00001035,0.00000230,-0.00005728,-0.00000009,-0.00000 864,0.00003909,-0.00001030,0.00000253,-0.00005728,0.00001946,0.0000160 4,0.00010889,-0.00001457,-0.00001458,-0.00001098,-0.00000437,-0.000003 41,-0.00000807,0.00000013,0.00001254,-0.00000621,0.00000430,-0.0000035 1,-0.00000807,0.00001425,-0.00001488,-0.00001098,0.00000039,0.00003647 ,-0.00001403,0.00000083,0.00003417,0.00006562,-0.00000010,0.00003418,0 .00006562\\\@ The archive entry for this job was punched. BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 19 minutes 38.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 42.5 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:17:22 2024.