Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672908/Gau-24443.inp" -scrdir="/scratch/webmo-13362/672908/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24444. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #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; ----------------------------------------- C6H4Cl UW-Bootcamp 4-chlorophenyl radical ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 4 B7 5 A6 6 D5 0 H 3 B8 4 A7 5 D6 0 Cl 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.76 B10 1.09 A1 119.99999 A2 120. A3 120. A4 120. A5 119.99999 A6 120. A7 119.99999 A8 120. A9 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,10) 1.76 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,9) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 -0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 1.969500 9 1 0 1.233653 0.000000 3.226750 10 17 0 -1.524205 0.000000 2.304500 11 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454535 2.184034 8 H 3.939000 3.454536 2.184034 1.090000 2.184034 9 H 3.454535 2.184034 1.090000 2.184034 3.454536 10 Cl 2.762955 1.760000 2.762955 4.087366 4.609000 11 H 1.090000 2.184034 3.454535 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 3.454535 4.355242 0.000000 9 H 3.939000 5.029000 2.514500 0.000000 10 Cl 4.087366 4.946835 4.946835 2.907976 0.000000 11 H 2.184034 2.514500 5.029000 4.355242 2.907976 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -0.237513 2 6 0 -0.000000 0.000000 0.474737 3 6 0 -0.000000 -1.233653 -0.237513 4 6 0 -0.000000 -1.233653 -1.662013 5 6 0 0.000000 -0.000000 -2.374263 6 6 0 0.000000 1.233653 -1.662013 7 1 0 0.000000 2.177621 -2.207013 8 1 0 -0.000000 -2.177621 -2.207013 9 1 0 -0.000000 -2.177621 0.307487 10 17 0 -0.000000 0.000000 2.234737 11 1 0 0.000000 2.177621 0.307487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832523 1.5679111 1.2192672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 299.0460828802 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 221 RedAO= T EigKep= 4.29D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 2-B1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379168540. 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(UB3LYP) = -691.242674449 A.U. after 19 cycles NFock= 19 Conv=0.40D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -101.56446 -10.25683 -10.23044 -10.21165 -10.21163 Alpha occ. eigenvalues -- -10.21077 -10.21077 -9.47833 -7.24300 -7.23319 Alpha occ. eigenvalues -- -7.23293 -0.89651 -0.84495 -0.76906 -0.74000 Alpha occ. eigenvalues -- -0.63166 -0.60677 -0.52017 -0.48045 -0.47922 Alpha occ. eigenvalues -- -0.44782 -0.42316 -0.40267 -0.38085 -0.34592 Alpha occ. eigenvalues -- -0.32542 -0.28268 -0.27690 -0.26169 Alpha virt. eigenvalues -- -0.04299 -0.04287 -0.00385 0.00842 0.01787 Alpha virt. eigenvalues -- 0.02945 0.04756 0.04768 0.05348 0.06077 Alpha virt. eigenvalues -- 0.07673 0.08256 0.08370 0.08556 0.10859 Alpha virt. eigenvalues -- 0.12133 0.12487 0.13026 0.13048 0.13049 Alpha virt. eigenvalues -- 0.13777 0.15114 0.16642 0.17417 0.17778 Alpha virt. eigenvalues -- 0.18282 0.19059 0.19644 0.20047 0.21010 Alpha virt. eigenvalues -- 0.21149 0.21647 0.23899 0.23918 0.26092 Alpha virt. eigenvalues -- 0.26110 0.27591 0.27790 0.29871 0.29916 Alpha virt. eigenvalues -- 0.38777 0.40167 0.42146 0.42544 0.44286 Alpha virt. eigenvalues -- 0.44654 0.45260 0.46318 0.47575 0.49497 Alpha virt. eigenvalues -- 0.50586 0.51173 0.52256 0.52480 0.52548 Alpha virt. eigenvalues -- 0.54377 0.55025 0.56513 0.57524 0.59399 Alpha virt. eigenvalues -- 0.62161 0.62418 0.62758 0.64042 0.64242 Alpha virt. eigenvalues -- 0.64917 0.68187 0.68351 0.73367 0.74209 Alpha virt. eigenvalues -- 0.74911 0.75588 0.77687 0.78519 0.79358 Alpha virt. eigenvalues -- 0.79436 0.80975 0.81263 0.81915 0.84599 Alpha virt. eigenvalues -- 0.91911 0.92063 0.93348 0.98421 1.09608 Alpha virt. eigenvalues -- 1.10283 1.11502 1.14115 1.15291 1.19977 Alpha virt. eigenvalues -- 1.20056 1.20540 1.24146 1.27168 1.28600 Alpha virt. eigenvalues -- 1.29008 1.30094 1.31134 1.31736 1.39545 Alpha virt. eigenvalues -- 1.49556 1.50151 1.53832 1.54089 1.55665 Alpha virt. eigenvalues -- 1.56618 1.66731 1.69047 1.71746 1.74407 Alpha virt. eigenvalues -- 1.82965 1.94970 2.01951 2.12532 2.23085 Alpha virt. eigenvalues -- 2.27768 2.29985 2.31665 2.35384 2.37898 Alpha virt. eigenvalues -- 2.38925 2.46294 2.47709 2.47984 2.54463 Alpha virt. eigenvalues -- 2.58836 2.58894 2.63139 2.68544 2.72056 Alpha virt. eigenvalues -- 2.73809 2.77112 2.79062 2.80556 2.80847 Alpha virt. eigenvalues -- 2.81812 2.85703 2.88249 2.93388 3.03799 Alpha virt. eigenvalues -- 3.05051 3.08068 3.11218 3.14574 3.15516 Alpha virt. eigenvalues -- 3.20915 3.26913 3.28086 3.28287 3.28972 Alpha virt. eigenvalues -- 3.29367 3.30888 3.37212 3.40004 3.42138 Alpha virt. eigenvalues -- 3.43291 3.48242 3.51823 3.52151 3.53695 Alpha virt. eigenvalues -- 3.53893 3.54103 3.57028 3.61310 3.66662 Alpha virt. eigenvalues -- 3.66926 3.70313 3.71458 3.74601 3.77075 Alpha virt. eigenvalues -- 3.80973 3.87189 3.91016 3.93027 4.03175 Alpha virt. eigenvalues -- 4.27925 4.42166 4.46335 4.60800 4.70904 Alpha virt. eigenvalues -- 5.09389 9.87113 23.54350 23.84725 23.87469 Alpha virt. eigenvalues -- 23.92341 23.93097 23.97776 25.86182 26.22680 Alpha virt. eigenvalues -- 27.30090 215.86929 Beta occ. eigenvalues -- -101.56447 -10.25757 -10.21411 -10.21090 -10.21085 Beta occ. eigenvalues -- -10.21019 -10.21019 -9.47834 -7.24294 -7.23330 Beta occ. eigenvalues -- -7.23293 -0.89510 -0.83778 -0.76601 -0.72882 Beta occ. eigenvalues -- -0.62855 -0.59708 -0.51333 -0.47394 -0.47234 Beta occ. eigenvalues -- -0.44490 -0.41432 -0.40216 -0.37573 -0.34264 Beta occ. eigenvalues -- -0.32520 -0.27725 -0.25487 Beta virt. eigenvalues -- -0.11938 -0.04363 -0.03323 -0.00373 0.00837 Beta virt. eigenvalues -- 0.01785 0.03191 0.04758 0.05196 0.05364 Beta virt. eigenvalues -- 0.06212 0.07957 0.08243 0.08553 0.08688 Beta virt. eigenvalues -- 0.11209 0.12257 0.12572 0.13001 0.13076 Beta virt. eigenvalues -- 0.13182 0.13787 0.15227 0.16887 0.17583 Beta virt. eigenvalues -- 0.17876 0.18422 0.19087 0.19928 0.20201 Beta virt. eigenvalues -- 0.21021 0.21184 0.21791 0.24002 0.24131 Beta virt. eigenvalues -- 0.26185 0.26225 0.27667 0.28388 0.30521 Beta virt. eigenvalues -- 0.31133 0.39203 0.40311 0.42323 0.43331 Beta virt. eigenvalues -- 0.44273 0.44695 0.45503 0.46566 0.47651 Beta virt. eigenvalues -- 0.49791 0.50997 0.51639 0.52454 0.52473 Beta virt. eigenvalues -- 0.53918 0.55097 0.56472 0.57333 0.58112 Beta virt. eigenvalues -- 0.59361 0.62312 0.62701 0.62919 0.64514 Beta virt. eigenvalues -- 0.64665 0.65605 0.68322 0.68532 0.73348 Beta virt. eigenvalues -- 0.74542 0.75186 0.76144 0.77810 0.79023 Beta virt. eigenvalues -- 0.80307 0.80941 0.81201 0.81441 0.82038 Beta virt. eigenvalues -- 0.85404 0.91905 0.92083 0.93932 0.98479 Beta virt. eigenvalues -- 1.09749 1.11088 1.11979 1.14987 1.15878 Beta virt. eigenvalues -- 1.20322 1.20567 1.20681 1.25822 1.27812 Beta virt. eigenvalues -- 1.28928 1.29477 1.30752 1.32005 1.32517 Beta virt. eigenvalues -- 1.41221 1.50207 1.50377 1.54290 1.54320 Beta virt. eigenvalues -- 1.56198 1.58209 1.67080 1.70040 1.72033 Beta virt. eigenvalues -- 1.74544 1.83697 1.95103 2.02307 2.12887 Beta virt. eigenvalues -- 2.23462 2.27757 2.30147 2.32586 2.35371 Beta virt. eigenvalues -- 2.38102 2.39219 2.46534 2.47909 2.47980 Beta virt. eigenvalues -- 2.54736 2.58885 2.59224 2.63642 2.69078 Beta virt. eigenvalues -- 2.72279 2.74209 2.77697 2.79434 2.80394 Beta virt. eigenvalues -- 2.80932 2.82014 2.85942 2.89471 2.94210 Beta virt. eigenvalues -- 3.04110 3.05471 3.08440 3.12211 3.15285 Beta virt. eigenvalues -- 3.16929 3.21889 3.28480 3.28929 3.29077 Beta virt. eigenvalues -- 3.29437 3.29809 3.32333 3.37656 3.40406 Beta virt. eigenvalues -- 3.44220 3.44430 3.48877 3.52255 3.53138 Beta virt. eigenvalues -- 3.54328 3.54644 3.55321 3.57281 3.61921 Beta virt. eigenvalues -- 3.67349 3.68882 3.71109 3.74891 3.75203 Beta virt. eigenvalues -- 3.77395 3.81867 3.87549 3.91355 3.93241 Beta virt. eigenvalues -- 4.03294 4.28967 4.42620 4.47081 4.61138 Beta virt. eigenvalues -- 4.71838 5.10095 9.87111 23.54837 23.85623 Beta virt. eigenvalues -- 23.87510 23.92836 23.93211 23.97864 25.86169 Beta virt. eigenvalues -- 26.22680 27.30097 215.86928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.993687 -0.397122 -2.632083 -1.012850 0.079991 0.857296 2 C -0.397122 8.152580 -0.397122 -0.476049 -0.662637 -0.476049 3 C -2.632083 -0.397122 8.993687 0.857296 0.079991 -1.012850 4 C -1.012850 -0.476049 0.857296 5.760539 0.565818 0.133507 5 C 0.079991 -0.662637 0.079991 0.565818 5.263817 0.565818 6 C 0.857296 -0.476049 -1.012850 0.133507 0.565818 5.760539 7 H -0.088168 0.037967 -0.004641 0.023075 -0.071391 0.428811 8 H -0.004641 0.037967 -0.088168 0.428811 -0.071391 0.023075 9 H 0.009124 -0.039879 0.385684 -0.036886 0.012250 0.000675 10 Cl 0.316316 -0.707623 0.316316 0.041985 0.043318 0.041985 11 H 0.385684 -0.039879 0.009124 0.000675 0.012250 -0.036886 7 8 9 10 11 1 C -0.088168 -0.004641 0.009124 0.316316 0.385684 2 C 0.037967 0.037967 -0.039879 -0.707623 -0.039879 3 C -0.004641 -0.088168 0.385684 0.316316 0.009124 4 C 0.023075 0.428811 -0.036886 0.041985 0.000675 5 C -0.071391 -0.071391 0.012250 0.043318 0.012250 6 C 0.428811 0.023075 0.000675 0.041985 -0.036886 7 H 0.567245 -0.000259 0.000055 -0.000287 -0.004763 8 H -0.000259 0.567245 -0.004763 -0.000287 0.000055 9 H 0.000055 -0.004763 0.553959 -0.004034 -0.000098 10 Cl -0.000287 -0.000287 -0.004034 16.992591 -0.004034 11 H -0.004763 0.000055 -0.000098 -0.004034 0.553959 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.166616 -0.024048 0.049517 -0.039107 0.022295 -0.068126 2 C -0.024048 -0.030667 -0.024048 0.018570 -0.029312 0.018570 3 C 0.049517 -0.024048 0.166616 -0.068126 0.022295 -0.039107 4 C -0.039107 0.018570 -0.068126 0.011185 -0.035964 0.039446 5 C 0.022295 -0.029312 0.022295 -0.035964 1.037879 -0.035964 6 C -0.068126 0.018570 -0.039107 0.039446 -0.035964 0.011185 7 H -0.022862 0.003250 -0.004432 0.002173 -0.013505 0.028191 8 H -0.004432 0.003250 -0.022862 0.028191 -0.013505 0.002173 9 H -0.002927 0.000688 -0.014992 0.009823 0.002192 0.002571 10 Cl 0.003055 0.007875 0.003055 -0.002797 -0.003109 -0.002797 11 H -0.014992 0.000688 -0.002927 0.002571 0.002192 0.009823 7 8 9 10 11 1 C -0.022862 -0.004432 -0.002927 0.003055 -0.014992 2 C 0.003250 0.003250 0.000688 0.007875 0.000688 3 C -0.004432 -0.022862 -0.014992 0.003055 -0.002927 4 C 0.002173 0.028191 0.009823 -0.002797 0.002571 5 C -0.013505 -0.013505 0.002192 -0.003109 0.002192 6 C 0.028191 0.002173 0.002571 -0.002797 0.009823 7 H 0.019305 0.000112 0.000016 -0.000174 0.001434 8 H 0.000112 0.019305 0.001434 -0.000174 0.000016 9 H 0.000016 0.001434 0.007603 -0.000956 0.000069 10 Cl -0.000174 -0.000174 -0.000956 -0.003299 -0.000956 11 H 0.001434 0.000016 0.000069 -0.000956 0.007603 Mulliken charges and spin densities: 1 2 1 C -0.507232 0.064989 2 C 0.967846 -0.055182 3 C -0.507232 0.064989 4 C -0.285922 -0.034036 5 C 0.182168 0.955494 6 C -0.285922 -0.034036 7 H 0.112357 0.013508 8 H 0.112357 0.013508 9 H 0.123913 0.005521 10 Cl -0.036247 -0.000278 11 H 0.123913 0.005521 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.383319 0.070511 2 C 0.967846 -0.055182 3 C -0.383319 0.070511 4 C -0.173564 -0.020528 5 C 0.182168 0.955494 6 C -0.173564 -0.020528 10 Cl -0.036247 -0.000278 Electronic spatial extent (au): = 888.7333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.7863 Tot= 0.7863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3601 YY= -41.0659 ZZ= -49.4982 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0520 YY= 6.2421 ZZ= -2.1901 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.1001 XYY= 0.0000 XXY= 0.0000 XXZ= 8.2149 XZZ= -0.0000 YZZ= 0.0000 YYZ= -2.2193 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.3062 YYYY= -284.2287 ZZZZ= -851.6338 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6832 XXZZ= -162.8470 YYZZ= -178.3355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.990460828802D+02 E-N=-2.227269506578D+03 KE= 6.886064522247D+02 Symmetry A1 KE= 5.123334828169D+02 Symmetry A2 KE= 2.236783729083D+00 Symmetry B1 KE= 4.999834750751D+01 Symmetry B2 KE= 1.240378381712D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 9.036406673391D-15 Symmetry B1 SP=-2.002602028941D-14 Symmetry B2 SP= 3.406581666121D-14 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03734 41.97504 14.97774 14.00137 2 C(13) -0.00906 -10.18514 -3.63431 -3.39740 3 C(13) 0.03734 41.97504 14.97774 14.00137 4 C(13) 0.02463 27.69319 9.88162 9.23745 5 C(13) 0.42450 477.21684 170.28284 159.18240 6 C(13) 0.02463 27.69319 9.88162 9.23745 7 H(1) 0.00770 34.42510 12.28373 11.48298 8 H(1) 0.00770 34.42510 12.28373 11.48298 9 H(1) 0.00254 11.33798 4.04567 3.78194 10 Cl(35) 0.00424 1.85977 0.66361 0.62035 11 H(1) 0.00254 11.33798 4.04567 3.78194 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004999 -0.044099 0.049097 2 Atom -0.058643 0.023051 0.035592 3 Atom -0.004999 -0.044099 0.049097 4 Atom -0.108518 0.055175 0.053343 5 Atom -0.401385 -0.550834 0.952220 6 Atom -0.108518 0.055175 0.053343 7 Atom -0.012722 0.021799 -0.009077 8 Atom -0.012722 0.021799 -0.009077 9 Atom -0.005182 0.003552 0.001630 10 Atom -0.046478 0.005108 0.041370 11 Atom -0.005182 0.003552 0.001630 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.008888 2 Atom 0.000000 0.000000 -0.000000 3 Atom -0.000000 -0.000000 -0.008888 4 Atom -0.000000 -0.000000 -0.069137 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.069137 7 Atom -0.000000 0.000000 0.007237 8 Atom 0.000000 -0.000000 -0.007237 9 Atom -0.000000 0.000000 -0.006916 10 Atom -0.000000 -0.000000 -0.000000 11 Atom 0.000000 0.000000 0.006916 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0449 -6.030 -2.152 -2.012 -0.0000 0.9956 -0.0941 1 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 1.0000 0.0000 -0.0000 Bcc 0.0499 6.701 2.391 2.235 0.0000 0.0941 0.9956 Baa -0.0586 -7.869 -2.808 -2.625 1.0000 -0.0000 -0.0000 2 C(13) Bbb 0.0231 3.093 1.104 1.032 0.0000 1.0000 0.0000 Bcc 0.0356 4.776 1.704 1.593 0.0000 -0.0000 1.0000 Baa -0.0449 -6.030 -2.152 -2.012 0.0000 0.9956 0.0941 3 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 1.0000 -0.0000 0.0000 Bcc 0.0499 6.701 2.391 2.235 -0.0000 -0.0941 0.9956 Baa -0.1085 -14.562 -5.196 -4.857 1.0000 -0.0000 0.0000 4 C(13) Bbb -0.0149 -1.997 -0.713 -0.666 0.0000 0.7024 0.7118 Bcc 0.1234 16.559 5.909 5.524 0.0000 0.7118 -0.7024 Baa -0.5508 -73.917 -26.375 -24.656 -0.0000 1.0000 -0.0000 5 C(13) Bbb -0.4014 -53.862 -19.219 -17.966 1.0000 0.0000 -0.0000 Bcc 0.9522 127.779 45.595 42.622 0.0000 0.0000 1.0000 Baa -0.1085 -14.562 -5.196 -4.857 1.0000 -0.0000 0.0000 6 C(13) Bbb -0.0149 -1.997 -0.713 -0.666 -0.0000 -0.7024 0.7118 Bcc 0.1234 16.559 5.909 5.524 0.0000 0.7118 0.7024 Baa -0.0127 -6.788 -2.422 -2.264 1.0000 0.0000 -0.0000 7 H(1) Bbb -0.0107 -5.703 -2.035 -1.902 0.0000 -0.2174 0.9761 Bcc 0.0234 12.491 4.457 4.167 -0.0000 0.9761 0.2174 Baa -0.0127 -6.788 -2.422 -2.264 1.0000 -0.0000 -0.0000 8 H(1) Bbb -0.0107 -5.703 -2.035 -1.902 0.0000 0.2174 0.9761 Bcc 0.0234 12.491 4.457 4.167 0.0000 0.9761 -0.2174 Baa -0.0052 -2.765 -0.987 -0.922 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 -0.0000 0.6567 0.7542 Bcc 0.0096 5.108 1.823 1.704 -0.0000 0.7542 -0.6567 Baa -0.0465 -2.433 -0.868 -0.811 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0051 0.267 0.095 0.089 -0.0000 1.0000 0.0000 Bcc 0.0414 2.165 0.773 0.722 -0.0000 -0.0000 1.0000 Baa -0.0052 -2.765 -0.987 -0.922 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 -0.0000 -0.6567 0.7542 Bcc 0.0096 5.108 1.823 1.704 0.0000 0.7542 0.6567 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015634781 0.000000000 0.014876043 2 6 0.027633537 -0.000000000 -0.015954233 3 6 -0.005065644 0.000000000 -0.020978138 4 6 -0.004639876 -0.000000000 -0.022734765 5 6 -0.054242353 0.000000000 0.031316842 6 6 0.017368948 -0.000000000 0.015385631 7 1 -0.002132211 0.000000000 0.004445968 8 1 -0.004916427 0.000000000 -0.000376435 9 1 0.000328390 -0.000000000 -0.005475494 10 17 0.005124742 0.000000000 -0.002958772 11 1 0.004906112 -0.000000000 0.002453352 ------------------------------------------------------------------- Cartesian Forces: Max 0.054242353 RMS 0.014661050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039623088 RMS 0.012426606 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22833 0.23883 Eigenvalues --- 0.25000 0.29539 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.39118 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-1.79632145D-02 EMin= 1.76466833D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03904301 RMS(Int)= 0.00065369 Iteration 2 RMS(Cart)= 0.00092286 RMS(Int)= 0.00015506 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015506 ClnCor: largest displacement from symmetrization is 8.90D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02885 0.00000 -0.06562 -0.06584 2.62608 R2 2.69191 -0.02804 0.00000 -0.06433 -0.06433 2.62759 R3 2.05980 -0.00548 0.00000 -0.01496 -0.01496 2.04485 R4 2.69191 -0.02885 0.00000 -0.06562 -0.06584 2.62608 R5 3.32592 -0.00592 0.00000 -0.01888 -0.01888 3.30703 R6 2.69191 -0.02804 0.00000 -0.06433 -0.06433 2.62759 R7 2.05980 -0.00548 0.00000 -0.01496 -0.01496 2.04485 R8 2.69191 -0.03962 0.00000 -0.09149 -0.09127 2.60064 R9 2.05980 -0.00445 0.00000 -0.01214 -0.01214 2.04766 R10 2.69191 -0.03962 0.00000 -0.09149 -0.09127 2.60064 R11 2.05980 -0.00445 0.00000 -0.01214 -0.01214 2.04766 A1 2.09440 -0.00311 0.00000 -0.00990 -0.01015 2.08425 A2 2.09440 0.00189 0.00000 0.00685 0.00697 2.10137 A3 2.09439 0.00122 0.00000 0.00305 0.00317 2.09757 A4 2.09439 0.00596 0.00000 0.02604 0.02558 2.11997 A5 2.09440 -0.00298 0.00000 -0.01302 -0.01279 2.08161 A6 2.09440 -0.00298 0.00000 -0.01302 -0.01279 2.08161 A7 2.09440 -0.00311 0.00000 -0.00990 -0.01015 2.08425 A8 2.09440 0.00189 0.00000 0.00685 0.00697 2.10137 A9 2.09439 0.00122 0.00000 0.00305 0.00317 2.09757 A10 2.09440 -0.00952 0.00000 -0.03903 -0.03884 2.05556 A11 2.09439 0.00256 0.00000 0.00717 0.00708 2.10147 A12 2.09440 0.00695 0.00000 0.03185 0.03176 2.12615 A13 2.09439 0.01929 0.00000 0.07181 0.07239 2.16679 A14 2.09440 -0.00952 0.00000 -0.03903 -0.03884 2.05556 A15 2.09439 0.00256 0.00000 0.00717 0.00708 2.10147 A16 2.09440 0.00695 0.00000 0.03185 0.03176 2.12615 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039623 0.000450 NO RMS Force 0.012427 0.000300 NO Maximum Displacement 0.142263 0.001800 NO RMS Displacement 0.039174 0.001200 NO Predicted change in Energy=-9.399425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023549 0.000000 0.011096 2 6 0 0.041321 -0.000000 1.400643 3 6 0 1.235818 -0.000000 2.110808 4 6 0 2.441825 0.000000 1.418764 5 6 0 2.392024 0.000000 0.043464 6 6 0 1.225880 0.000000 -0.687315 7 1 0 1.230687 0.000000 -1.770878 8 1 0 3.382622 -0.000000 1.956382 9 1 0 1.229525 -0.000000 3.192875 10 17 0 -1.474229 -0.000000 2.275647 11 1 0 -0.916696 0.000000 -0.524488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389661 0.000000 3 C 2.424539 1.389661 0.000000 4 C 2.798141 2.400573 1.390460 0.000000 5 C 2.368697 2.714358 2.368697 1.376201 0.000000 6 C 1.390460 2.400573 2.798141 2.431890 1.376201 7 H 2.152351 3.387202 3.881690 3.411843 2.154191 8 H 3.881690 3.387202 2.152351 1.083574 2.154191 9 H 3.402661 2.150332 1.082086 2.148754 3.357111 10 Cl 2.715056 1.750007 2.715056 4.008707 4.464365 11 H 1.082086 2.150332 3.402661 3.880192 3.357111 6 7 8 9 10 6 C 0.000000 7 H 1.083574 0.000000 8 H 3.411843 4.303870 0.000000 9 H 3.880192 4.963754 2.482890 0.000000 10 Cl 4.008707 4.867333 4.867333 2.855100 0.000000 11 H 2.148754 2.482890 4.963754 4.292442 2.855100 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.212270 -0.240364 2 6 0 -0.000000 0.000000 0.439018 3 6 0 -0.000000 -1.212270 -0.240364 4 6 0 0.000000 -1.215945 -1.630819 5 6 0 0.000000 0.000000 -2.275340 6 6 0 0.000000 1.215945 -1.630819 7 1 0 0.000000 2.151935 -2.176764 8 1 0 -0.000000 -2.151935 -2.176764 9 1 0 0.000000 -2.146221 0.306119 10 17 0 -0.000000 0.000000 2.189025 11 1 0 0.000000 2.146221 0.306119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6546769 1.6480475 1.2761232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 305.5957524906 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 221 RedAO= T EigKep= 3.25D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/672908/Gau-24444.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379168540. 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(UB3LYP) = -691.252086524 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004617502 0.000000000 0.002045508 2 6 0.002422236 -0.000000000 -0.001398479 3 6 -0.004080213 0.000000000 0.002976121 4 6 0.008715495 -0.000000000 -0.006138700 5 6 -0.007480313 0.000000000 0.004318761 6 6 0.009674017 -0.000000000 -0.004478491 7 1 -0.000544900 0.000000000 -0.000184985 8 1 -0.000112248 0.000000000 0.000564389 9 1 -0.000641743 -0.000000000 0.000318361 10 17 -0.002738249 0.000000000 0.001580929 11 1 -0.000596580 -0.000000000 0.000396586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674017 RMS 0.003359354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005920297 RMS 0.001733386 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.41D-03 DEPred=-9.40D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4611D-01 Trust test= 1.00D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15939 0.16000 Eigenvalues --- 0.16000 0.16019 0.21978 0.22000 0.23421 Eigenvalues --- 0.25000 0.29657 0.34812 0.34813 0.34813 Eigenvalues --- 0.34861 0.37862 0.38385 0.40446 0.41790 Eigenvalues --- 0.41790 0.48512 RFO step: Lambda=-4.33359646D-04 EMin= 1.76466833D-02 Quartic linear search produced a step of 0.01197. Iteration 1 RMS(Cart)= 0.00530278 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00004577 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 ClnCor: largest displacement from symmetrization is 9.40D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62608 0.00095 -0.00079 0.00194 0.00113 2.62721 R2 2.62759 0.00592 -0.00077 0.01372 0.01295 2.64054 R3 2.04485 0.00032 -0.00018 0.00080 0.00062 2.04547 R4 2.62608 0.00095 -0.00079 0.00194 0.00113 2.62721 R5 3.30703 0.00316 -0.00023 0.01065 0.01043 3.31746 R6 2.62759 0.00592 -0.00077 0.01372 0.01295 2.64054 R7 2.04485 0.00032 -0.00018 0.00080 0.00062 2.04547 R8 2.60064 -0.00292 -0.00109 -0.00818 -0.00926 2.59139 R9 2.04766 0.00018 -0.00015 0.00042 0.00028 2.04793 R10 2.60064 -0.00292 -0.00109 -0.00818 -0.00926 2.59139 R11 2.04766 0.00018 -0.00015 0.00042 0.00028 2.04793 A1 2.08425 -0.00052 -0.00012 -0.00143 -0.00157 2.08268 A2 2.10137 -0.00039 0.00008 -0.00340 -0.00331 2.09806 A3 2.09757 0.00092 0.00004 0.00483 0.00488 2.10244 A4 2.11997 0.00048 0.00031 0.00349 0.00376 2.12373 A5 2.08161 -0.00024 -0.00015 -0.00174 -0.00188 2.07973 A6 2.08161 -0.00024 -0.00015 -0.00174 -0.00188 2.07973 A7 2.08425 -0.00052 -0.00012 -0.00143 -0.00157 2.08268 A8 2.10137 -0.00039 0.00008 -0.00340 -0.00331 2.09806 A9 2.09757 0.00092 0.00004 0.00483 0.00488 2.10244 A10 2.05556 -0.00216 -0.00046 -0.01019 -0.01064 2.04492 A11 2.10147 0.00052 0.00008 0.00149 0.00157 2.10304 A12 2.12615 0.00164 0.00038 0.00870 0.00907 2.13523 A13 2.16679 0.00489 0.00087 0.01975 0.02067 2.18745 A14 2.05556 -0.00216 -0.00046 -0.01019 -0.01064 2.04492 A15 2.10147 0.00052 0.00008 0.00149 0.00157 2.10304 A16 2.12615 0.00164 0.00038 0.00870 0.00907 2.13523 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005920 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.014629 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-2.196840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021833 0.000000 0.010010 2 6 0 0.042224 -0.000000 1.400122 3 6 0 1.235900 -0.000000 2.112837 4 6 0 2.448066 0.000000 1.417753 5 6 0 2.384283 0.000000 0.047933 6 6 0 1.229876 0.000000 -0.692214 7 1 0 1.236050 0.000000 -1.775916 8 1 0 3.389667 -0.000000 1.954256 9 1 0 1.223994 -0.000000 3.195186 10 17 0 -1.478105 -0.000000 2.277884 11 1 0 -0.921462 0.000000 -0.520853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390261 0.000000 3 C 2.428135 1.390261 0.000000 4 C 2.805057 2.405907 1.397314 0.000000 5 C 2.362754 2.704377 2.362754 1.371303 0.000000 6 C 1.397314 2.405907 2.805057 2.436380 1.371303 7 H 2.159596 3.392998 3.888753 3.415919 2.155195 8 H 3.888753 3.392998 2.159596 1.083720 2.155195 9 H 3.404487 2.149148 1.082415 2.158152 3.354321 10 Cl 2.719019 1.755525 2.719019 4.019284 4.459901 11 H 1.082415 2.149148 3.404487 3.887404 3.354321 6 7 8 9 10 6 C 0.000000 7 H 1.083720 0.000000 8 H 3.415919 4.307232 0.000000 9 H 3.887404 4.971116 2.496005 0.000000 10 Cl 4.019284 4.878518 4.878518 2.853556 0.000000 11 H 2.158152 2.496005 4.971116 4.290912 2.853556 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.214067 -0.240499 2 6 0 -0.000000 -0.000000 0.436898 3 6 0 -0.000000 -1.214067 -0.240499 4 6 0 -0.000000 -1.218190 -1.637807 5 6 0 0.000000 0.000000 -2.267479 6 6 0 0.000000 1.218190 -1.637807 7 1 0 0.000000 2.153616 -2.185005 8 1 0 -0.000000 -2.153616 -2.185005 9 1 0 -0.000000 -2.145456 0.310987 10 17 0 -0.000000 -0.000000 2.192423 11 1 0 0.000000 2.145456 0.310987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6392943 1.6443107 1.2730993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 305.2626441919 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 221 RedAO= T EigKep= 3.28D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/672908/Gau-24444.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379168540. 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(UB3LYP) = -691.252342434 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001290481 0.000000000 0.000220481 2 6 0.001680523 -0.000000000 -0.000970251 3 6 -0.000836183 0.000000000 0.001007349 4 6 0.001733525 -0.000000000 -0.000608105 5 6 -0.000931826 0.000000000 0.000537990 6 6 0.001393397 -0.000000000 -0.001197225 7 1 -0.000316663 0.000000000 0.000126110 8 1 -0.000267546 0.000000000 0.000211183 9 1 -0.000146561 -0.000000000 0.000064517 10 17 -0.000889032 0.000000000 0.000513283 11 1 -0.000129154 -0.000000000 0.000094667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733525 RMS 0.000705787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026566 RMS 0.000353797 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-04 DEPred=-2.20D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 8.4853D-01 1.1765D-01 Trust test= 1.16D+00 RLast= 3.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.14901 0.16000 Eigenvalues --- 0.16000 0.16045 0.19662 0.22000 0.23439 Eigenvalues --- 0.25000 0.29130 0.34800 0.34813 0.34813 Eigenvalues --- 0.34859 0.38414 0.39649 0.41073 0.41790 Eigenvalues --- 0.41790 0.46450 RFO step: Lambda=-1.19922297D-05 EMin= 1.76466833D-02 Quartic linear search produced a step of 0.21331. Iteration 1 RMS(Cart)= 0.00174933 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 ClnCor: largest displacement from symmetrization is 9.32D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62721 0.00007 0.00024 -0.00037 -0.00013 2.62708 R2 2.64054 0.00093 0.00276 -0.00004 0.00272 2.64326 R3 2.04547 0.00007 0.00013 0.00004 0.00017 2.04564 R4 2.62721 0.00007 0.00024 -0.00037 -0.00013 2.62708 R5 3.31746 0.00103 0.00222 0.00218 0.00440 3.32187 R6 2.64054 0.00093 0.00276 -0.00004 0.00272 2.64326 R7 2.04547 0.00007 0.00013 0.00004 0.00017 2.04564 R8 2.59139 0.00019 -0.00197 0.00182 -0.00015 2.59123 R9 2.04793 -0.00013 0.00006 -0.00056 -0.00050 2.04743 R10 2.59139 0.00019 -0.00197 0.00182 -0.00015 2.59123 R11 2.04793 -0.00013 0.00006 -0.00056 -0.00050 2.04743 A1 2.08268 -0.00033 -0.00034 -0.00144 -0.00178 2.08090 A2 2.09806 0.00002 -0.00071 0.00035 -0.00035 2.09771 A3 2.10244 0.00031 0.00104 0.00109 0.00213 2.10458 A4 2.12373 0.00075 0.00080 0.00317 0.00396 2.12769 A5 2.07973 -0.00038 -0.00040 -0.00159 -0.00198 2.07775 A6 2.07973 -0.00038 -0.00040 -0.00159 -0.00198 2.07775 A7 2.08268 -0.00033 -0.00034 -0.00144 -0.00178 2.08090 A8 2.09806 0.00002 -0.00071 0.00035 -0.00035 2.09771 A9 2.10244 0.00031 0.00104 0.00109 0.00213 2.10458 A10 2.04492 -0.00046 -0.00227 -0.00055 -0.00281 2.04210 A11 2.10304 -0.00010 0.00033 -0.00154 -0.00121 2.10183 A12 2.13523 0.00055 0.00194 0.00209 0.00403 2.13925 A13 2.18745 0.00082 0.00441 0.00080 0.00522 2.19268 A14 2.04492 -0.00046 -0.00227 -0.00055 -0.00281 2.04210 A15 2.10304 -0.00010 0.00033 -0.00154 -0.00121 2.10183 A16 2.13523 0.00055 0.00194 0.00209 0.00403 2.13925 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.004119 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-1.392383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021259 0.000000 0.008866 2 6 0 0.044404 -0.000000 1.398863 3 6 0 1.236605 -0.000000 2.113906 4 6 0 2.450161 0.000000 1.418353 5 6 0 2.382805 0.000000 0.048787 6 6 0 1.230403 0.000000 -0.694328 7 1 0 1.235042 0.000000 -1.777774 8 1 0 3.390772 -0.000000 1.956058 9 1 0 1.222170 -0.000000 3.196314 10 17 0 -1.477944 -0.000000 2.277791 11 1 0 -0.923351 0.000000 -0.519838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390190 0.000000 3 C 2.430691 1.390190 0.000000 4 C 2.808241 2.405836 1.398753 0.000000 5 C 2.361883 2.700153 2.361883 1.371222 0.000000 6 C 1.398753 2.405836 2.808241 2.439514 1.371222 7 H 2.159942 3.392439 3.891680 3.419318 2.157239 8 H 3.891680 3.392439 2.159942 1.083456 2.157239 9 H 3.406173 2.148945 1.082505 2.160812 3.354699 10 Cl 2.719491 1.757856 2.719491 4.021024 4.458009 11 H 1.082505 2.148945 3.406173 3.890651 3.354699 6 7 8 9 10 6 C 0.000000 7 H 1.083456 0.000000 8 H 3.419318 4.311458 0.000000 9 H 3.890651 4.974105 2.498213 0.000000 10 Cl 4.021024 4.879334 4.879334 2.852070 0.000000 11 H 2.160812 2.498213 4.974105 4.291043 2.852070 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.215345 -0.240172 2 6 0 -0.000000 -0.000000 0.434783 3 6 0 -0.000000 -1.215345 -0.240172 4 6 0 -0.000000 -1.219757 -1.638918 5 6 0 0.000000 0.000000 -2.265370 6 6 0 0.000000 1.219757 -1.638918 7 1 0 0.000000 2.155729 -2.184659 8 1 0 -0.000000 -2.155729 -2.184659 9 1 0 -0.000000 -2.145521 0.313533 10 17 0 -0.000000 -0.000000 2.192639 11 1 0 0.000000 2.145521 0.313533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6276688 1.6444140 1.2725676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 305.1583410101 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 221 RedAO= T EigKep= 3.29D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/672908/Gau-24444.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379168540. 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(UB3LYP) = -691.252356962 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172243 0.000000000 0.000030798 2 6 0.000487109 -0.000000000 -0.000281233 3 6 -0.000112793 0.000000000 0.000133768 4 6 -0.000103061 -0.000000000 -0.000156013 5 6 0.000128710 0.000000000 -0.000074311 6 6 0.000083581 -0.000000000 0.000167260 7 1 0.000003379 0.000000000 0.000020813 8 1 -0.000016335 0.000000000 -0.000013333 9 1 -0.000020318 -0.000000000 -0.000041260 10 17 -0.000303603 0.000000000 0.000175285 11 1 0.000025574 -0.000000000 0.000038226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487109 RMS 0.000134574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350571 RMS 0.000071358 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-05 DEPred=-1.39D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7052D-02 Trust test= 1.04D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.14499 0.16000 Eigenvalues --- 0.16000 0.16094 0.19574 0.22000 0.23460 Eigenvalues --- 0.25000 0.28610 0.34803 0.34813 0.34813 Eigenvalues --- 0.34876 0.38428 0.39334 0.40353 0.41790 Eigenvalues --- 0.41790 0.47706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.83543936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05136 -0.05136 Iteration 1 RMS(Cart)= 0.00023535 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.87D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62708 -0.00012 -0.00001 -0.00030 -0.00031 2.62677 R2 2.64326 0.00006 0.00014 0.00011 0.00025 2.64351 R3 2.04564 -0.00004 0.00001 -0.00013 -0.00012 2.04552 R4 2.62708 -0.00012 -0.00001 -0.00030 -0.00031 2.62677 R5 3.32187 0.00035 0.00023 0.00115 0.00138 3.32324 R6 2.64326 0.00006 0.00014 0.00011 0.00025 2.64351 R7 2.04564 -0.00004 0.00001 -0.00013 -0.00012 2.04552 R8 2.59123 -0.00007 -0.00001 -0.00020 -0.00021 2.59102 R9 2.04743 -0.00002 -0.00003 -0.00005 -0.00008 2.04736 R10 2.59123 -0.00007 -0.00001 -0.00020 -0.00021 2.59102 R11 2.04743 -0.00002 -0.00003 -0.00005 -0.00008 2.04736 A1 2.08090 -0.00005 -0.00009 -0.00022 -0.00031 2.08059 A2 2.09771 0.00001 -0.00002 -0.00001 -0.00003 2.09768 A3 2.10458 0.00005 0.00011 0.00023 0.00034 2.10492 A4 2.12769 0.00005 0.00020 0.00014 0.00034 2.12804 A5 2.07775 -0.00003 -0.00010 -0.00007 -0.00017 2.07757 A6 2.07775 -0.00003 -0.00010 -0.00007 -0.00017 2.07757 A7 2.08090 -0.00005 -0.00009 -0.00022 -0.00031 2.08059 A8 2.09771 0.00001 -0.00002 -0.00001 -0.00003 2.09768 A9 2.10458 0.00005 0.00011 0.00023 0.00034 2.10492 A10 2.04210 0.00010 -0.00014 0.00049 0.00035 2.04245 A11 2.10183 -0.00005 -0.00006 -0.00017 -0.00024 2.10160 A12 2.13925 -0.00005 0.00021 -0.00032 -0.00011 2.13914 A13 2.19268 -0.00015 0.00027 -0.00067 -0.00041 2.19227 A14 2.04210 0.00010 -0.00014 0.00049 0.00035 2.04245 A15 2.10183 -0.00005 -0.00006 -0.00017 -0.00024 2.10160 A16 2.13925 -0.00005 0.00021 -0.00032 -0.00011 2.13914 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-4.417731D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3988 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3902 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.7579 -DE/DX = 0.0004 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3712 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3712 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2268 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 120.1899 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.5833 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9079 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0461 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.0461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2268 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 120.1899 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.5833 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.0037 -DE/DX = 0.0001 ! ! A11 A(3,4,8) 120.426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5702 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 125.6311 -DE/DX = -0.0001 ! ! A14 A(1,6,5) 117.0037 -DE/DX = 0.0001 ! ! A15 A(1,6,7) 120.426 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.5702 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021259 0.000000 0.008866 2 6 0 0.044404 -0.000000 1.398863 3 6 0 1.236605 -0.000000 2.113906 4 6 0 2.450161 -0.000000 1.418353 5 6 0 2.382805 0.000000 0.048787 6 6 0 1.230403 0.000000 -0.694328 7 1 0 1.235042 0.000000 -1.777774 8 1 0 3.390772 -0.000000 1.956058 9 1 0 1.222170 -0.000000 3.196314 10 17 0 -1.477944 -0.000000 2.277791 11 1 0 -0.923351 0.000000 -0.519838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390190 0.000000 3 C 2.430691 1.390190 0.000000 4 C 2.808241 2.405836 1.398753 0.000000 5 C 2.361883 2.700153 2.361883 1.371222 0.000000 6 C 1.398753 2.405836 2.808241 2.439514 1.371222 7 H 2.159942 3.392439 3.891680 3.419318 2.157239 8 H 3.891680 3.392439 2.159942 1.083456 2.157239 9 H 3.406173 2.148945 1.082505 2.160812 3.354699 10 Cl 2.719491 1.757856 2.719491 4.021024 4.458009 11 H 1.082505 2.148945 3.406173 3.890651 3.354699 6 7 8 9 10 6 C 0.000000 7 H 1.083456 0.000000 8 H 3.419318 4.311458 0.000000 9 H 3.890651 4.974105 2.498213 0.000000 10 Cl 4.021024 4.879334 4.879334 2.852070 0.000000 11 H 2.160812 2.498213 4.974105 4.291043 2.852070 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.215345 -0.240172 2 6 0 -0.000000 0.000000 0.434783 3 6 0 -0.000000 -1.215345 -0.240172 4 6 0 0.000000 -1.219757 -1.638918 5 6 0 0.000000 0.000000 -2.265370 6 6 0 0.000000 1.219757 -1.638918 7 1 0 0.000000 2.155729 -2.184659 8 1 0 -0.000000 -2.155729 -2.184659 9 1 0 0.000000 -2.145521 0.313533 10 17 0 -0.000000 0.000000 2.192639 11 1 0 0.000000 2.145521 0.313533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6276688 1.6444140 1.2725676 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -101.55942 -10.24674 -10.21342 -10.20296 -10.20293 Alpha occ. eigenvalues -- -10.20105 -10.20103 -9.47368 -7.23823 -7.22854 Alpha occ. eigenvalues -- -7.22830 -0.90731 -0.85340 -0.77986 -0.74431 Alpha occ. eigenvalues -- -0.64000 -0.61020 -0.52667 -0.49075 -0.47841 Alpha occ. eigenvalues -- -0.45601 -0.42060 -0.41191 -0.38768 -0.34853 Alpha occ. eigenvalues -- -0.32315 -0.28175 -0.26402 -0.26349 Alpha virt. eigenvalues -- -0.03934 -0.03156 -0.00312 0.01062 0.01782 Alpha virt. eigenvalues -- 0.02960 0.04913 0.04945 0.05347 0.06086 Alpha virt. eigenvalues -- 0.07814 0.08191 0.08593 0.08706 0.11906 Alpha virt. eigenvalues -- 0.12466 0.12684 0.13071 0.13120 0.13285 Alpha virt. eigenvalues -- 0.13884 0.15204 0.17135 0.17721 0.18116 Alpha virt. eigenvalues -- 0.18846 0.19264 0.19854 0.20096 0.21112 Alpha virt. eigenvalues -- 0.21130 0.22350 0.24129 0.24177 0.26548 Alpha virt. eigenvalues -- 0.26793 0.28315 0.28849 0.31044 0.32582 Alpha virt. eigenvalues -- 0.39247 0.40097 0.42451 0.44567 0.44715 Alpha virt. eigenvalues -- 0.44719 0.45474 0.46751 0.48313 0.49860 Alpha virt. eigenvalues -- 0.50845 0.51732 0.51985 0.52242 0.52471 Alpha virt. eigenvalues -- 0.55850 0.57446 0.57690 0.57708 0.59184 Alpha virt. eigenvalues -- 0.62833 0.63224 0.63902 0.64448 0.65365 Alpha virt. eigenvalues -- 0.67369 0.68523 0.68983 0.73826 0.74950 Alpha virt. eigenvalues -- 0.76050 0.76063 0.78347 0.80392 0.81043 Alpha virt. eigenvalues -- 0.82642 0.82882 0.82959 0.82983 0.84452 Alpha virt. eigenvalues -- 0.92583 0.93309 0.94185 0.98934 1.11012 Alpha virt. eigenvalues -- 1.11341 1.11870 1.14865 1.16006 1.21776 Alpha virt. eigenvalues -- 1.21795 1.23076 1.24584 1.29105 1.30965 Alpha virt. eigenvalues -- 1.31117 1.31738 1.32900 1.37130 1.40692 Alpha virt. eigenvalues -- 1.48124 1.52450 1.56263 1.57219 1.58537 Alpha virt. eigenvalues -- 1.59187 1.69050 1.72422 1.74995 1.75398 Alpha virt. eigenvalues -- 1.84797 1.96855 2.04807 2.17506 2.26668 Alpha virt. eigenvalues -- 2.28270 2.32224 2.32584 2.35691 2.40979 Alpha virt. eigenvalues -- 2.41030 2.48190 2.48410 2.50255 2.58093 Alpha virt. eigenvalues -- 2.58815 2.60880 2.63951 2.71222 2.72306 Alpha virt. eigenvalues -- 2.74431 2.78495 2.79640 2.81624 2.83175 Alpha virt. eigenvalues -- 2.83681 2.87962 2.89618 2.98286 3.02276 Alpha virt. eigenvalues -- 3.04395 3.07602 3.10563 3.17113 3.18033 Alpha virt. eigenvalues -- 3.20015 3.24681 3.25692 3.27212 3.29319 Alpha virt. eigenvalues -- 3.33401 3.36056 3.36415 3.36544 3.41613 Alpha virt. eigenvalues -- 3.42549 3.50319 3.53944 3.54569 3.55279 Alpha virt. eigenvalues -- 3.56851 3.57054 3.59457 3.63074 3.66724 Alpha virt. eigenvalues -- 3.71337 3.73500 3.76097 3.80832 3.85134 Alpha virt. eigenvalues -- 3.85918 3.89899 3.92409 3.95990 4.04637 Alpha virt. eigenvalues -- 4.37305 4.47411 4.54168 4.68449 4.79870 Alpha virt. eigenvalues -- 5.24710 9.87914 23.52830 23.95739 23.97364 Alpha virt. eigenvalues -- 23.99635 24.00707 24.09145 25.86979 26.24579 Alpha virt. eigenvalues -- 27.31299 215.87803 Beta occ. eigenvalues -- -101.55942 -10.24735 -10.20171 -10.20168 -10.20108 Beta occ. eigenvalues -- -10.20102 -10.19763 -9.47368 -7.23818 -7.22862 Beta occ. eigenvalues -- -7.22830 -0.90421 -0.84667 -0.77648 -0.73355 Beta occ. eigenvalues -- -0.63674 -0.60091 -0.51778 -0.48428 -0.47200 Beta occ. eigenvalues -- -0.45219 -0.41162 -0.41066 -0.38296 -0.34549 Beta occ. eigenvalues -- -0.32294 -0.28196 -0.25756 Beta virt. eigenvalues -- -0.10496 -0.03997 -0.02282 -0.00277 0.01053 Beta virt. eigenvalues -- 0.01781 0.03209 0.04899 0.05363 0.05366 Beta virt. eigenvalues -- 0.06252 0.08001 0.08173 0.08690 0.08963 Beta virt. eigenvalues -- 0.12067 0.12708 0.12745 0.13066 0.13093 Beta virt. eigenvalues -- 0.13457 0.13891 0.15384 0.17315 0.17992 Beta virt. eigenvalues -- 0.18191 0.19040 0.19300 0.20094 0.20293 Beta virt. eigenvalues -- 0.21135 0.21141 0.22468 0.24233 0.24309 Beta virt. eigenvalues -- 0.26635 0.26959 0.28396 0.29290 0.31685 Beta virt. eigenvalues -- 0.33682 0.39794 0.40292 0.42571 0.44560 Beta virt. eigenvalues -- 0.44761 0.45368 0.45707 0.47096 0.48438 Beta virt. eigenvalues -- 0.50107 0.51296 0.51976 0.52076 0.52484 Beta virt. eigenvalues -- 0.54298 0.56635 0.58121 0.58217 0.58657 Beta virt. eigenvalues -- 0.59158 0.62981 0.63406 0.64047 0.64954 Beta virt. eigenvalues -- 0.65798 0.68154 0.68805 0.69109 0.73813 Beta virt. eigenvalues -- 0.75286 0.76352 0.76838 0.78467 0.80770 Beta virt. eigenvalues -- 0.82094 0.83167 0.83270 0.83303 0.84238 Beta virt. eigenvalues -- 0.85163 0.92623 0.93314 0.94682 0.99017 Beta virt. eigenvalues -- 1.11131 1.11929 1.12384 1.15639 1.16423 Beta virt. eigenvalues -- 1.21834 1.22250 1.23694 1.26500 1.29524 Beta virt. eigenvalues -- 1.31255 1.31404 1.32356 1.33380 1.38573 Beta virt. eigenvalues -- 1.42158 1.48408 1.53089 1.56475 1.57902 Beta virt. eigenvalues -- 1.59053 1.60563 1.69395 1.73520 1.75384 Beta virt. eigenvalues -- 1.75580 1.85598 1.97045 2.05198 2.17901 Beta virt. eigenvalues -- 2.27239 2.28267 2.32431 2.33284 2.35684 Beta virt. eigenvalues -- 2.41210 2.41417 2.48407 2.48492 2.50479 Beta virt. eigenvalues -- 2.58162 2.59194 2.61154 2.64594 2.71783 Beta virt. eigenvalues -- 2.72560 2.74884 2.79087 2.79967 2.81798 Beta virt. eigenvalues -- 2.83320 2.83622 2.89051 2.90048 2.99070 Beta virt. eigenvalues -- 3.02619 3.04821 3.08334 3.11424 3.18186 Beta virt. eigenvalues -- 3.18400 3.20944 3.25073 3.27258 3.27925 Beta virt. eigenvalues -- 3.30196 3.34067 3.36406 3.36980 3.38562 Beta virt. eigenvalues -- 3.42320 3.44159 3.50986 3.54550 3.54617 Beta virt. eigenvalues -- 3.56276 3.57373 3.58399 3.59980 3.63881 Beta virt. eigenvalues -- 3.70240 3.71931 3.74013 3.76326 3.81140 Beta virt. eigenvalues -- 3.86158 3.88351 3.90169 3.92873 3.96385 Beta virt. eigenvalues -- 4.04761 4.38233 4.47837 4.55018 4.68768 Beta virt. eigenvalues -- 4.80750 5.25454 9.87913 23.53283 23.95803 Beta virt. eigenvalues -- 23.97981 24.00128 24.00794 24.09481 25.86968 Beta virt. eigenvalues -- 26.24579 27.31304 215.87803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.836527 -0.816209 -3.859385 -1.107134 0.190058 0.630090 2 C -0.816209 9.228250 -0.816209 -0.421677 -1.013485 -0.421677 3 C -3.859385 -0.816209 10.836527 0.630090 0.190058 -1.107134 4 C -1.107134 -0.421677 0.630090 5.988333 0.517263 0.243199 5 C 0.190058 -1.013485 0.190058 0.517263 5.428986 0.517263 6 C 0.630090 -0.421677 -1.107134 0.243199 0.517263 5.988333 7 H -0.103179 0.042429 -0.007868 0.022977 -0.075682 0.449935 8 H -0.007868 0.042429 -0.103179 0.449935 -0.075682 0.022977 9 H 0.013487 -0.026859 0.372569 -0.039250 0.012207 0.001964 10 Cl 0.400204 -0.872111 0.400204 0.033228 0.061783 0.033228 11 H 0.372569 -0.026859 0.013487 0.001964 0.012207 -0.039250 7 8 9 10 11 1 C -0.103179 -0.007868 0.013487 0.400204 0.372569 2 C 0.042429 0.042429 -0.026859 -0.872111 -0.026859 3 C -0.007868 -0.103179 0.372569 0.400204 0.013487 4 C 0.022977 0.449935 -0.039250 0.033228 0.001964 5 C -0.075682 -0.075682 0.012207 0.061783 0.012207 6 C 0.449935 0.022977 0.001964 0.033228 -0.039250 7 H 0.566189 -0.000192 0.000072 -0.000438 -0.004263 8 H -0.000192 0.566189 -0.004263 -0.000438 0.000072 9 H 0.000072 -0.004263 0.559062 -0.008453 -0.000060 10 Cl -0.000438 -0.000438 -0.008453 17.021161 -0.008453 11 H -0.004263 0.000072 -0.000060 -0.008453 0.559062 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.240382 -0.045099 0.088251 -0.065117 0.024317 -0.113637 2 C -0.045099 -0.018544 -0.045099 0.034241 -0.031743 0.034241 3 C 0.088251 -0.045099 0.240382 -0.113637 0.024317 -0.065117 4 C -0.065117 0.034241 -0.113637 0.036534 -0.040580 0.054589 5 C 0.024317 -0.031743 0.024317 -0.040580 1.037024 -0.040580 6 C -0.113637 0.034241 -0.065117 0.054589 -0.040580 0.036534 7 H -0.035608 0.006436 -0.007335 0.003786 -0.017169 0.039302 8 H -0.007335 0.006436 -0.035608 0.039302 -0.017169 0.003786 9 H -0.004993 0.002972 -0.021048 0.012821 0.003162 0.003605 10 Cl 0.006299 0.004883 0.006299 -0.004384 -0.004643 -0.004384 11 H -0.021048 0.002972 -0.004993 0.003605 0.003162 0.012821 7 8 9 10 11 1 C -0.035608 -0.007335 -0.004993 0.006299 -0.021048 2 C 0.006436 0.006436 0.002972 0.004883 0.002972 3 C -0.007335 -0.035608 -0.021048 0.006299 -0.004993 4 C 0.003786 0.039302 0.012821 -0.004384 0.003605 5 C -0.017169 -0.017169 0.003162 -0.004643 0.003162 6 C 0.039302 0.003786 0.003605 -0.004384 0.012821 7 H 0.028202 0.000176 0.000030 -0.000253 0.002017 8 H 0.000176 0.028202 0.002017 -0.000253 0.000030 9 H 0.000030 0.002017 0.009484 -0.001252 0.000100 10 Cl -0.000253 -0.000253 -0.001252 -0.000964 -0.001252 11 H 0.002017 0.000030 0.000100 -0.001252 0.009484 Mulliken charges and spin densities: 1 2 1 C -0.549162 0.066413 2 C 1.101979 -0.048304 3 C -0.549162 0.066413 4 C -0.318928 -0.038840 5 C 0.235025 0.940098 6 C -0.318928 -0.038840 7 H 0.110022 0.019585 8 H 0.110022 0.019585 9 H 0.119524 0.006897 10 Cl -0.059917 0.000097 11 H 0.119524 0.006897 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.429638 0.073310 2 C 1.101979 -0.048304 3 C -0.429638 0.073310 4 C -0.208906 -0.019256 5 C 0.235025 0.940098 6 C -0.208906 -0.019256 10 Cl -0.059917 0.000097 Electronic spatial extent (au): = 856.4865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9224 Tot= 0.9224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7528 YY= -40.8161 ZZ= -49.8302 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6197 YY= 6.3169 ZZ= -2.6972 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 17.0303 XYY= 0.0000 XXY= 0.0000 XXZ= 7.2546 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.9596 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7068 YYYY= -276.5469 ZZZZ= -818.2818 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.3500 XXZZ= -155.0368 YYZZ= -170.1820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.051583410101D+02 E-N=-2.240030234411D+03 KE= 6.891844846563D+02 Symmetry A1 KE= 5.125817814069D+02 Symmetry A2 KE= 2.251877972461D+00 Symmetry B1 KE= 5.005033457616D+01 Symmetry B2 KE= 1.243004907007D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP=-7.633451073898D-15 Symmetry B1 SP=-3.881588302495D-15 Symmetry B2 SP= 7.838367984415D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04349 48.88823 17.44454 16.30736 2 C(13) -0.00819 -9.20695 -3.28527 -3.07111 3 C(13) 0.04349 48.88823 17.44454 16.30736 4 C(13) 0.01594 17.91500 6.39252 5.97580 5 C(13) 0.33035 371.38192 132.51830 123.87967 6 C(13) 0.01594 17.91500 6.39252 5.97580 7 H(1) 0.01104 49.35014 17.60936 16.46143 8 H(1) 0.01104 49.35014 17.60936 16.46143 9 H(1) 0.00295 13.17960 4.70281 4.39624 10 Cl(35) 0.00528 2.31304 0.82535 0.77155 11 H(1) 0.00295 13.17960 4.70281 4.39624 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.012408 -0.043828 0.056236 2 Atom -0.050004 0.017416 0.032588 3 Atom -0.012408 -0.043828 0.056236 4 Atom -0.099829 0.055605 0.044224 5 Atom -0.439840 -0.563979 1.003819 6 Atom -0.099829 0.055605 0.044224 7 Atom -0.012321 0.021997 -0.009676 8 Atom -0.012321 0.021997 -0.009676 9 Atom -0.005691 0.003582 0.002110 10 Atom -0.037314 0.003746 0.033569 11 Atom -0.005691 0.003582 0.002110 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.007571 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.000000 -0.000000 -0.007571 4 Atom -0.000000 -0.000000 -0.064710 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.064710 7 Atom -0.000000 0.000000 0.006001 8 Atom 0.000000 -0.000000 -0.006001 9 Atom -0.000000 0.000000 -0.007148 10 Atom -0.000000 -0.000000 -0.000000 11 Atom 0.000000 0.000000 0.007148 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0444 -5.958 -2.126 -1.987 -0.0000 0.9972 -0.0750 1 C(13) Bbb -0.0124 -1.665 -0.594 -0.555 1.0000 0.0000 -0.0000 Bcc 0.0568 7.623 2.720 2.543 0.0000 0.0750 0.9972 Baa -0.0500 -6.710 -2.394 -2.238 1.0000 -0.0000 -0.0000 2 C(13) Bbb 0.0174 2.337 0.834 0.780 0.0000 1.0000 -0.0000 Bcc 0.0326 4.373 1.560 1.459 0.0000 0.0000 1.0000 Baa -0.0444 -5.958 -2.126 -1.987 0.0000 0.9972 0.0750 3 C(13) Bbb -0.0124 -1.665 -0.594 -0.555 1.0000 -0.0000 0.0000 Bcc 0.0568 7.623 2.720 2.543 -0.0000 -0.0750 0.9972 Baa -0.0998 -13.396 -4.780 -4.468 1.0000 -0.0000 0.0000 4 C(13) Bbb -0.0150 -2.019 -0.720 -0.673 0.0000 0.6754 0.7374 Bcc 0.1149 15.415 5.500 5.142 0.0000 0.7374 -0.6754 Baa -0.5640 -75.681 -27.005 -25.244 -0.0000 1.0000 -0.0000 5 C(13) Bbb -0.4398 -59.022 -21.061 -19.688 1.0000 0.0000 -0.0000 Bcc 1.0038 134.703 48.065 44.932 0.0000 0.0000 1.0000 Baa -0.0998 -13.396 -4.780 -4.468 1.0000 -0.0000 0.0000 6 C(13) Bbb -0.0150 -2.019 -0.720 -0.673 -0.0000 -0.6754 0.7374 Bcc 0.1149 15.415 5.500 5.142 0.0000 0.7374 0.6754 Baa -0.0123 -6.574 -2.346 -2.193 1.0000 0.0000 -0.0000 7 H(1) Bbb -0.0108 -5.749 -2.051 -1.918 0.0000 -0.1801 0.9836 Bcc 0.0231 12.323 4.397 4.111 -0.0000 0.9836 0.1801 Baa -0.0123 -6.574 -2.346 -2.193 1.0000 -0.0000 -0.0000 8 H(1) Bbb -0.0108 -5.749 -2.051 -1.918 0.0000 0.1801 0.9836 Bcc 0.0231 12.323 4.397 4.111 0.0000 0.9836 -0.1801 Baa -0.0057 -3.037 -1.084 -1.013 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0043 -2.316 -0.826 -0.772 -0.0000 0.6699 0.7424 Bcc 0.0100 5.352 1.910 1.785 -0.0000 0.7424 -0.6699 Baa -0.0373 -1.953 -0.697 -0.651 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0037 0.196 0.070 0.065 -0.0000 1.0000 0.0000 Bcc 0.0336 1.757 0.627 0.586 -0.0000 -0.0000 1.0000 Baa -0.0057 -3.037 -1.084 -1.013 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0043 -2.316 -0.826 -0.772 -0.0000 -0.6699 0.7424 Bcc 0.0100 5.352 1.910 1.785 0.0000 0.7424 0.6699 --------------------------------------------------------------------------------- B after Tr= -0.018525 -0.000000 0.010695 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,4,B7,5,A6,6,D5,0 H,3,B8,4,A7,5,D6,0 Cl,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.39019013 B2=1.39019013 B3=1.39875343 B4=1.37122167 B5=1.39875343 B6=1.08345554 B7=1.08345554 B8=1.08250486 B9=1.75785576 B10=1.08250486 A1=121.90786602 A2=119.22677745 A3=117.0037409 A4=119.22677745 A5=120.42603829 A6=122.57022081 A7=120.5833184 A8=119.04606699 A9=120.18990415 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\UB3LYP\6-311+G(2d,p)\C6H4Cl1(2)\BESSELMAN\25 -Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4Cl UW-Bootcamp 4-chlorophenyl radical\\0,2\C,0.0212593343,0.,0.008865708 8\C,0.0444040099,0.,1.398863167\C,1.2366048761,0.,2.1139056165\C,2.450 1606328,0.,1.4183529029\C,2.3828050115,0.,0.0487865144\C,1.2304034399, 0.,-0.6943282076\H,1.2350424709,0.,-1.7777738126\H,3.3907716365,0.,1.9 560580631\H,1.2221703685,0.,3.1963142352\Cl,-1.4779436772,0.,2.2777911 473\H,-0.92335135,0.,-0.5198378261\\Version=ES64L-G16RevC.01\State=2-A 1\HF=-691.252357\S2=0.757484\S2-1=0.\S2A=0.750032\RMSD=9.724e-09\RMSF= 1.346e-04\Dipole=0.3142908,0.,-0.1814559\Quadrupole=-0.3298388,-2.6911 873,3.0210261,0.,2.901935,0.\PG=C02V [C2(C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 12 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.1 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:23:22 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-13362/672908/Gau-24444.chk" ----------------------------------------- C6H4Cl UW-Bootcamp 4-chlorophenyl radical ----------------------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0212593343,0.,0.0088657088 C,0,0.0444040099,0.,1.398863167 C,0,1.2366048761,0.,2.1139056165 C,0,2.4501606328,0.,1.4183529029 C,0,2.3828050115,0.,0.0487865144 C,0,1.2304034399,0.,-0.6943282076 H,0,1.2350424709,0.,-1.7777738126 H,0,3.3907716365,0.,1.9560580631 H,0,1.2221703685,0.,3.1963142352 Cl,0,-1.4779436772,0.,2.2777911473 H,0,-0.92335135,0.,-0.5198378261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3988 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3902 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.7579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3712 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3712 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2268 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.1899 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.5833 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9079 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0461 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 119.0461 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2268 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1899 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.5833 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.0037 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.426 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.5702 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.6311 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 117.0037 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.426 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 122.5702 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021259 0.000000 0.008866 2 6 0 0.044404 -0.000000 1.398863 3 6 0 1.236605 -0.000000 2.113906 4 6 0 2.450161 -0.000000 1.418353 5 6 0 2.382805 0.000000 0.048787 6 6 0 1.230403 0.000000 -0.694328 7 1 0 1.235042 0.000000 -1.777774 8 1 0 3.390772 -0.000000 1.956058 9 1 0 1.222170 -0.000000 3.196314 10 17 0 -1.477944 -0.000000 2.277791 11 1 0 -0.923351 0.000000 -0.519838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390190 0.000000 3 C 2.430691 1.390190 0.000000 4 C 2.808241 2.405836 1.398753 0.000000 5 C 2.361883 2.700153 2.361883 1.371222 0.000000 6 C 1.398753 2.405836 2.808241 2.439514 1.371222 7 H 2.159942 3.392439 3.891680 3.419318 2.157239 8 H 3.891680 3.392439 2.159942 1.083456 2.157239 9 H 3.406173 2.148945 1.082505 2.160812 3.354699 10 Cl 2.719491 1.757856 2.719491 4.021024 4.458009 11 H 1.082505 2.148945 3.406173 3.890651 3.354699 6 7 8 9 10 6 C 0.000000 7 H 1.083456 0.000000 8 H 3.419318 4.311458 0.000000 9 H 3.890651 4.974105 2.498213 0.000000 10 Cl 4.021024 4.879334 4.879334 2.852070 0.000000 11 H 2.160812 2.498213 4.974105 4.291043 2.852070 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.215345 -0.240172 2 6 0 0.000000 0.000000 0.434783 3 6 0 -0.000000 -1.215345 -0.240172 4 6 0 0.000000 -1.219757 -1.638918 5 6 0 -0.000000 -0.000000 -2.265370 6 6 0 0.000000 1.219757 -1.638918 7 1 0 -0.000000 2.155729 -2.184659 8 1 0 -0.000000 -2.155729 -2.184659 9 1 0 0.000000 -2.145521 0.313533 10 17 0 0.000000 0.000000 2.192639 11 1 0 0.000000 2.145521 0.313533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6276688 1.6444140 1.2725676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 305.1583410101 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 221 RedAO= T EigKep= 3.29D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/672908/Gau-24444.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379168540. 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(UB3LYP) = -691.252356962 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 221 NOA= 29 NOB= 28 NVA= 192 NVB= 193 **** Warning!!: The largest alpha MO coefficient is 0.14890907D+03 **** Warning!!: The largest beta MO coefficient is 0.14876313D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=379173934. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.57D-14 4.17D-09 XBig12= 2.48D+02 6.73D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.57D-14 4.17D-09 XBig12= 6.94D+01 2.06D+00. 24 vectors produced by pass 2 Test12= 4.57D-14 4.17D-09 XBig12= 1.17D+00 2.36D-01. 24 vectors produced by pass 3 Test12= 4.57D-14 4.17D-09 XBig12= 2.15D-02 3.11D-02. 24 vectors produced by pass 4 Test12= 4.57D-14 4.17D-09 XBig12= 4.61D-04 5.22D-03. 24 vectors produced by pass 5 Test12= 4.57D-14 4.17D-09 XBig12= 6.87D-06 3.95D-04. 24 vectors produced by pass 6 Test12= 4.57D-14 4.17D-09 XBig12= 4.15D-08 3.06D-05. 18 vectors produced by pass 7 Test12= 4.57D-14 4.17D-09 XBig12= 2.59D-10 2.66D-06. 3 vectors produced by pass 8 Test12= 4.57D-14 4.17D-09 XBig12= 1.64D-12 1.26D-07. 2 vectors produced by pass 9 Test12= 4.57D-14 4.17D-09 XBig12= 9.91D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 191 with 24 vectors. Isotropic polarizability for W= 0.000000 79.65 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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -101.55942 -10.24674 -10.21342 -10.20296 -10.20293 Alpha occ. eigenvalues -- -10.20105 -10.20103 -9.47368 -7.23823 -7.22854 Alpha occ. eigenvalues -- -7.22830 -0.90731 -0.85340 -0.77986 -0.74431 Alpha occ. eigenvalues -- -0.64000 -0.61020 -0.52667 -0.49075 -0.47841 Alpha occ. eigenvalues -- -0.45601 -0.42060 -0.41191 -0.38768 -0.34853 Alpha occ. eigenvalues -- -0.32315 -0.28175 -0.26402 -0.26349 Alpha virt. eigenvalues -- -0.03934 -0.03156 -0.00312 0.01062 0.01782 Alpha virt. eigenvalues -- 0.02960 0.04913 0.04945 0.05347 0.06086 Alpha virt. eigenvalues -- 0.07814 0.08191 0.08593 0.08706 0.11906 Alpha virt. eigenvalues -- 0.12466 0.12684 0.13071 0.13120 0.13285 Alpha virt. eigenvalues -- 0.13884 0.15204 0.17135 0.17721 0.18116 Alpha virt. eigenvalues -- 0.18846 0.19264 0.19854 0.20096 0.21112 Alpha virt. eigenvalues -- 0.21130 0.22350 0.24129 0.24177 0.26548 Alpha virt. eigenvalues -- 0.26793 0.28315 0.28849 0.31044 0.32582 Alpha virt. eigenvalues -- 0.39247 0.40097 0.42451 0.44567 0.44715 Alpha virt. eigenvalues -- 0.44719 0.45474 0.46751 0.48313 0.49860 Alpha virt. eigenvalues -- 0.50845 0.51732 0.51985 0.52242 0.52471 Alpha virt. eigenvalues -- 0.55850 0.57446 0.57690 0.57708 0.59184 Alpha virt. eigenvalues -- 0.62833 0.63224 0.63902 0.64448 0.65365 Alpha virt. eigenvalues -- 0.67369 0.68523 0.68983 0.73826 0.74950 Alpha virt. eigenvalues -- 0.76050 0.76063 0.78347 0.80392 0.81043 Alpha virt. eigenvalues -- 0.82642 0.82882 0.82959 0.82983 0.84452 Alpha virt. eigenvalues -- 0.92583 0.93309 0.94185 0.98934 1.11012 Alpha virt. eigenvalues -- 1.11341 1.11870 1.14865 1.16006 1.21776 Alpha virt. eigenvalues -- 1.21795 1.23076 1.24584 1.29105 1.30965 Alpha virt. eigenvalues -- 1.31117 1.31738 1.32900 1.37130 1.40692 Alpha virt. eigenvalues -- 1.48124 1.52450 1.56263 1.57219 1.58537 Alpha virt. eigenvalues -- 1.59187 1.69050 1.72422 1.74995 1.75398 Alpha virt. eigenvalues -- 1.84797 1.96855 2.04807 2.17506 2.26668 Alpha virt. eigenvalues -- 2.28270 2.32224 2.32584 2.35692 2.40979 Alpha virt. eigenvalues -- 2.41030 2.48190 2.48410 2.50255 2.58093 Alpha virt. eigenvalues -- 2.58815 2.60880 2.63951 2.71222 2.72306 Alpha virt. eigenvalues -- 2.74431 2.78495 2.79640 2.81624 2.83175 Alpha virt. eigenvalues -- 2.83681 2.87962 2.89618 2.98286 3.02276 Alpha virt. eigenvalues -- 3.04395 3.07602 3.10563 3.17113 3.18033 Alpha virt. eigenvalues -- 3.20015 3.24681 3.25692 3.27212 3.29319 Alpha virt. eigenvalues -- 3.33401 3.36056 3.36415 3.36544 3.41613 Alpha virt. eigenvalues -- 3.42549 3.50319 3.53944 3.54569 3.55279 Alpha virt. eigenvalues -- 3.56851 3.57054 3.59457 3.63074 3.66724 Alpha virt. eigenvalues -- 3.71337 3.73500 3.76097 3.80832 3.85134 Alpha virt. eigenvalues -- 3.85918 3.89899 3.92409 3.95990 4.04637 Alpha virt. eigenvalues -- 4.37305 4.47411 4.54168 4.68449 4.79870 Alpha virt. eigenvalues -- 5.24710 9.87914 23.52830 23.95739 23.97364 Alpha virt. eigenvalues -- 23.99635 24.00707 24.09145 25.86979 26.24579 Alpha virt. eigenvalues -- 27.31299 215.87803 Beta occ. eigenvalues -- -101.55942 -10.24735 -10.20171 -10.20168 -10.20108 Beta occ. eigenvalues -- -10.20102 -10.19763 -9.47368 -7.23818 -7.22862 Beta occ. eigenvalues -- -7.22830 -0.90421 -0.84667 -0.77648 -0.73355 Beta occ. eigenvalues -- -0.63674 -0.60091 -0.51778 -0.48428 -0.47200 Beta occ. eigenvalues -- -0.45219 -0.41162 -0.41066 -0.38296 -0.34549 Beta occ. eigenvalues -- -0.32294 -0.28196 -0.25756 Beta virt. eigenvalues -- -0.10496 -0.03997 -0.02282 -0.00277 0.01053 Beta virt. eigenvalues -- 0.01781 0.03209 0.04899 0.05363 0.05366 Beta virt. eigenvalues -- 0.06252 0.08001 0.08173 0.08690 0.08963 Beta virt. eigenvalues -- 0.12067 0.12708 0.12745 0.13066 0.13093 Beta virt. eigenvalues -- 0.13457 0.13891 0.15384 0.17315 0.17992 Beta virt. eigenvalues -- 0.18191 0.19040 0.19300 0.20094 0.20293 Beta virt. eigenvalues -- 0.21135 0.21141 0.22468 0.24233 0.24309 Beta virt. eigenvalues -- 0.26635 0.26959 0.28396 0.29290 0.31685 Beta virt. eigenvalues -- 0.33682 0.39794 0.40292 0.42571 0.44560 Beta virt. eigenvalues -- 0.44761 0.45368 0.45707 0.47096 0.48438 Beta virt. eigenvalues -- 0.50107 0.51296 0.51976 0.52076 0.52484 Beta virt. eigenvalues -- 0.54298 0.56635 0.58121 0.58217 0.58657 Beta virt. eigenvalues -- 0.59158 0.62981 0.63406 0.64047 0.64954 Beta virt. eigenvalues -- 0.65798 0.68154 0.68805 0.69109 0.73813 Beta virt. eigenvalues -- 0.75286 0.76352 0.76838 0.78467 0.80770 Beta virt. eigenvalues -- 0.82094 0.83167 0.83270 0.83303 0.84238 Beta virt. eigenvalues -- 0.85163 0.92623 0.93314 0.94682 0.99017 Beta virt. eigenvalues -- 1.11131 1.11929 1.12384 1.15639 1.16423 Beta virt. eigenvalues -- 1.21834 1.22250 1.23694 1.26500 1.29524 Beta virt. eigenvalues -- 1.31255 1.31404 1.32356 1.33380 1.38573 Beta virt. eigenvalues -- 1.42158 1.48408 1.53089 1.56475 1.57902 Beta virt. eigenvalues -- 1.59053 1.60563 1.69395 1.73520 1.75384 Beta virt. eigenvalues -- 1.75580 1.85598 1.97045 2.05198 2.17901 Beta virt. eigenvalues -- 2.27239 2.28267 2.32431 2.33284 2.35684 Beta virt. eigenvalues -- 2.41210 2.41417 2.48407 2.48492 2.50479 Beta virt. eigenvalues -- 2.58162 2.59194 2.61154 2.64594 2.71783 Beta virt. eigenvalues -- 2.72560 2.74884 2.79087 2.79967 2.81798 Beta virt. eigenvalues -- 2.83320 2.83622 2.89051 2.90048 2.99070 Beta virt. eigenvalues -- 3.02619 3.04821 3.08334 3.11424 3.18186 Beta virt. eigenvalues -- 3.18400 3.20944 3.25073 3.27258 3.27925 Beta virt. eigenvalues -- 3.30196 3.34067 3.36406 3.36980 3.38562 Beta virt. eigenvalues -- 3.42320 3.44159 3.50986 3.54550 3.54617 Beta virt. eigenvalues -- 3.56276 3.57373 3.58399 3.59980 3.63881 Beta virt. eigenvalues -- 3.70240 3.71931 3.74013 3.76326 3.81140 Beta virt. eigenvalues -- 3.86158 3.88351 3.90169 3.92873 3.96385 Beta virt. eigenvalues -- 4.04761 4.38233 4.47837 4.55018 4.68768 Beta virt. eigenvalues -- 4.80750 5.25454 9.87913 23.53283 23.95803 Beta virt. eigenvalues -- 23.97981 24.00128 24.00794 24.09481 25.86968 Beta virt. eigenvalues -- 26.24579 27.31304 215.87803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.836528 -0.816209 -3.859385 -1.107134 0.190058 0.630090 2 C -0.816209 9.228251 -0.816209 -0.421677 -1.013485 -0.421677 3 C -3.859385 -0.816209 10.836528 0.630090 0.190058 -1.107134 4 C -1.107134 -0.421677 0.630090 5.988333 0.517263 0.243199 5 C 0.190058 -1.013485 0.190058 0.517263 5.428986 0.517263 6 C 0.630090 -0.421677 -1.107134 0.243199 0.517263 5.988333 7 H -0.103179 0.042429 -0.007868 0.022977 -0.075682 0.449935 8 H -0.007868 0.042429 -0.103179 0.449935 -0.075682 0.022977 9 H 0.013487 -0.026859 0.372569 -0.039250 0.012207 0.001964 10 Cl 0.400205 -0.872111 0.400205 0.033228 0.061783 0.033228 11 H 0.372569 -0.026859 0.013487 0.001964 0.012207 -0.039250 7 8 9 10 11 1 C -0.103179 -0.007868 0.013487 0.400205 0.372569 2 C 0.042429 0.042429 -0.026859 -0.872111 -0.026859 3 C -0.007868 -0.103179 0.372569 0.400205 0.013487 4 C 0.022977 0.449935 -0.039250 0.033228 0.001964 5 C -0.075682 -0.075682 0.012207 0.061783 0.012207 6 C 0.449935 0.022977 0.001964 0.033228 -0.039250 7 H 0.566189 -0.000192 0.000072 -0.000438 -0.004263 8 H -0.000192 0.566189 -0.004263 -0.000438 0.000072 9 H 0.000072 -0.004263 0.559062 -0.008453 -0.000060 10 Cl -0.000438 -0.000438 -0.008453 17.021161 -0.008453 11 H -0.004263 0.000072 -0.000060 -0.008453 0.559062 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.240383 -0.045099 0.088251 -0.065117 0.024317 -0.113637 2 C -0.045099 -0.018544 -0.045099 0.034241 -0.031743 0.034241 3 C 0.088251 -0.045099 0.240383 -0.113637 0.024317 -0.065117 4 C -0.065117 0.034241 -0.113637 0.036534 -0.040580 0.054589 5 C 0.024317 -0.031743 0.024317 -0.040580 1.037024 -0.040580 6 C -0.113637 0.034241 -0.065117 0.054589 -0.040580 0.036534 7 H -0.035608 0.006436 -0.007335 0.003786 -0.017169 0.039302 8 H -0.007335 0.006436 -0.035608 0.039302 -0.017169 0.003786 9 H -0.004993 0.002972 -0.021048 0.012821 0.003162 0.003605 10 Cl 0.006299 0.004883 0.006299 -0.004384 -0.004643 -0.004384 11 H -0.021048 0.002972 -0.004993 0.003605 0.003162 0.012821 7 8 9 10 11 1 C -0.035608 -0.007335 -0.004993 0.006299 -0.021048 2 C 0.006436 0.006436 0.002972 0.004883 0.002972 3 C -0.007335 -0.035608 -0.021048 0.006299 -0.004993 4 C 0.003786 0.039302 0.012821 -0.004384 0.003605 5 C -0.017169 -0.017169 0.003162 -0.004643 0.003162 6 C 0.039302 0.003786 0.003605 -0.004384 0.012821 7 H 0.028203 0.000176 0.000030 -0.000253 0.002017 8 H 0.000176 0.028203 0.002017 -0.000253 0.000030 9 H 0.000030 0.002017 0.009484 -0.001252 0.000100 10 Cl -0.000253 -0.000253 -0.001252 -0.000964 -0.001252 11 H 0.002017 0.000030 0.000100 -0.001252 0.009484 Mulliken charges and spin densities: 1 2 1 C -0.549162 0.066413 2 C 1.101979 -0.048304 3 C -0.549162 0.066413 4 C -0.318928 -0.038840 5 C 0.235025 0.940098 6 C -0.318928 -0.038840 7 H 0.110022 0.019585 8 H 0.110022 0.019585 9 H 0.119524 0.006897 10 Cl -0.059917 0.000097 11 H 0.119524 0.006897 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.429638 0.073310 2 C 1.101979 -0.048304 3 C -0.429638 0.073310 4 C -0.208906 -0.019256 5 C 0.235025 0.940098 6 C -0.208906 -0.019256 10 Cl -0.059917 0.000097 APT charges: 1 1 C -0.089503 2 C 0.368176 3 C -0.089503 4 C -0.019570 5 C -0.089552 6 C -0.019570 7 H 0.064837 8 H 0.064837 9 H 0.060067 10 Cl -0.310287 11 H 0.060067 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029436 2 C 0.368176 3 C -0.029436 4 C 0.045267 5 C -0.089552 6 C 0.045267 10 Cl -0.310287 Electronic spatial extent (au): = 856.4865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.9224 Tot= 0.9224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7528 YY= -40.8161 ZZ= -49.8302 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6197 YY= 6.3169 ZZ= -2.6972 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 17.0303 XYY= 0.0000 XXY= -0.0000 XXZ= 7.2546 XZZ= -0.0000 YZZ= 0.0000 YYZ= -2.9596 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7068 YYYY= -276.5469 ZZZZ= -818.2819 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.3500 XXZZ= -155.0368 YYZZ= -170.1820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.051583410101D+02 E-N=-2.240030233361D+03 KE= 6.891844842802D+02 Symmetry A1 KE= 5.125817812840D+02 Symmetry A2 KE= 2.251877950890D+00 Symmetry B1 KE= 5.005033449105D+01 Symmetry B2 KE= 1.243004905542D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 1.523371497341D-15 Symmetry B1 SP= 1.699262229882D-15 Symmetry B2 SP=-5.497571258854D-16 Exact polarizability: 48.519 0.000 85.771 -0.000 -0.000 104.675 Approx polarizability: 75.423 0.000 146.670 0.000 -0.000 164.538 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04349 48.88828 17.44455 16.30737 2 C(13) -0.00819 -9.20694 -3.28527 -3.07111 3 C(13) 0.04349 48.88828 17.44455 16.30737 4 C(13) 0.01594 17.91496 6.39250 5.97579 5 C(13) 0.33035 371.38191 132.51830 123.87967 6 C(13) 0.01594 17.91496 6.39250 5.97579 7 H(1) 0.01104 49.35020 17.60938 16.46146 8 H(1) 0.01104 49.35020 17.60938 16.46146 9 H(1) 0.00295 13.17956 4.70280 4.39623 10 Cl(35) 0.00528 2.31304 0.82535 0.77155 11 H(1) 0.00295 13.17956 4.70280 4.39623 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.012408 -0.043828 0.056236 2 Atom -0.050004 0.017416 0.032588 3 Atom -0.012408 -0.043828 0.056236 4 Atom -0.099829 0.055605 0.044224 5 Atom -0.439840 -0.563979 1.003819 6 Atom -0.099829 0.055605 0.044224 7 Atom -0.012321 0.021997 -0.009676 8 Atom -0.012321 0.021997 -0.009676 9 Atom -0.005691 0.003582 0.002110 10 Atom -0.037314 0.003746 0.033568 11 Atom -0.005691 0.003582 0.002110 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.007571 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.000000 -0.000000 -0.007571 4 Atom -0.000000 -0.000000 -0.064710 5 Atom 0.000000 0.000000 -0.000000 6 Atom 0.000000 0.000000 0.064710 7 Atom -0.000000 0.000000 0.006001 8 Atom 0.000000 -0.000000 -0.006001 9 Atom -0.000000 0.000000 -0.007148 10 Atom -0.000000 -0.000000 -0.000000 11 Atom 0.000000 0.000000 0.007148 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0444 -5.958 -2.126 -1.987 -0.0000 0.9972 -0.0750 1 C(13) Bbb -0.0124 -1.665 -0.594 -0.555 1.0000 0.0000 -0.0000 Bcc 0.0568 7.623 2.720 2.543 0.0000 0.0750 0.9972 Baa -0.0500 -6.710 -2.394 -2.238 1.0000 -0.0000 -0.0000 2 C(13) Bbb 0.0174 2.337 0.834 0.780 0.0000 1.0000 -0.0000 Bcc 0.0326 4.373 1.560 1.459 0.0000 0.0000 1.0000 Baa -0.0444 -5.958 -2.126 -1.987 0.0000 0.9972 0.0750 3 C(13) Bbb -0.0124 -1.665 -0.594 -0.555 1.0000 -0.0000 0.0000 Bcc 0.0568 7.623 2.720 2.543 -0.0000 -0.0750 0.9972 Baa -0.0998 -13.396 -4.780 -4.468 1.0000 -0.0000 0.0000 4 C(13) Bbb -0.0150 -2.019 -0.720 -0.673 0.0000 0.6754 0.7374 Bcc 0.1149 15.415 5.500 5.142 0.0000 0.7374 -0.6754 Baa -0.5640 -75.681 -27.005 -25.244 -0.0000 1.0000 0.0000 5 C(13) Bbb -0.4398 -59.022 -21.061 -19.688 1.0000 0.0000 -0.0000 Bcc 1.0038 134.703 48.065 44.932 0.0000 -0.0000 1.0000 Baa -0.0998 -13.396 -4.780 -4.468 1.0000 -0.0000 0.0000 6 C(13) Bbb -0.0150 -2.019 -0.720 -0.673 -0.0000 -0.6754 0.7374 Bcc 0.1149 15.415 5.500 5.142 0.0000 0.7374 0.6754 Baa -0.0123 -6.574 -2.346 -2.193 1.0000 0.0000 -0.0000 7 H(1) Bbb -0.0108 -5.749 -2.051 -1.918 0.0000 -0.1801 0.9836 Bcc 0.0231 12.323 4.397 4.111 -0.0000 0.9836 0.1801 Baa -0.0123 -6.574 -2.346 -2.193 1.0000 -0.0000 -0.0000 8 H(1) Bbb -0.0108 -5.749 -2.051 -1.918 0.0000 0.1801 0.9836 Bcc 0.0231 12.323 4.397 4.111 0.0000 0.9836 -0.1801 Baa -0.0057 -3.037 -1.084 -1.013 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0043 -2.316 -0.826 -0.772 -0.0000 0.6699 0.7424 Bcc 0.0100 5.352 1.910 1.785 -0.0000 0.7424 -0.6699 Baa -0.0373 -1.953 -0.697 -0.651 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0037 0.196 0.070 0.065 -0.0000 1.0000 0.0000 Bcc 0.0336 1.757 0.627 0.586 -0.0000 -0.0000 1.0000 Baa -0.0057 -3.037 -1.084 -1.013 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0043 -2.316 -0.826 -0.772 -0.0000 -0.6699 0.7424 Bcc 0.0100 5.352 1.910 1.785 0.0000 0.7424 0.6699 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0532 -1.6688 -0.0036 -0.0026 -0.0018 7.8184 Low frequencies --- 198.9604 297.2220 407.0464 Diagonal vibrational polarizability: 5.2996554 0.2791736 4.1654709 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A2 Frequencies -- 198.9604 297.2220 407.0464 Red. masses -- 7.4732 5.9275 2.8364 Frc consts -- 0.1743 0.3085 0.2769 IR Inten -- 0.2240 0.2458 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.00 -0.00 -0.00 -0.23 0.14 0.21 -0.00 -0.00 2 6 -0.34 0.00 0.00 -0.00 -0.29 -0.00 0.00 -0.00 0.00 3 6 -0.33 0.00 0.00 -0.00 -0.23 -0.14 -0.21 0.00 -0.00 4 6 0.07 -0.00 0.00 -0.00 0.02 -0.17 0.20 0.00 -0.00 5 6 0.37 -0.00 0.00 0.00 0.11 0.00 -0.00 0.00 -0.00 6 6 0.07 -0.00 -0.00 0.00 0.02 0.17 -0.20 -0.00 -0.00 7 1 0.20 -0.00 -0.00 0.00 0.12 0.33 -0.47 0.00 -0.00 8 1 0.20 -0.00 0.00 -0.00 0.12 -0.33 0.47 0.00 -0.00 9 1 -0.45 0.00 0.00 -0.00 -0.33 -0.30 -0.45 -0.00 -0.00 10 17 0.18 -0.00 -0.00 0.00 0.22 -0.00 -0.00 0.00 0.00 11 1 -0.45 0.00 -0.00 -0.00 -0.33 0.30 0.45 -0.00 -0.00 4 5 6 A1 B1 B2 Frequencies -- 417.5092 465.2574 610.9665 Red. masses -- 13.4957 3.1789 7.0194 Frc consts -- 1.3860 0.4054 1.5438 IR Inten -- 2.7518 20.1746 0.1079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.20 -0.03 0.00 -0.00 0.00 -0.22 -0.26 2 6 0.00 -0.00 0.07 0.28 -0.00 -0.00 -0.00 -0.14 -0.00 3 6 0.00 0.10 -0.20 -0.03 -0.00 0.00 0.00 -0.22 0.26 4 6 -0.00 0.09 -0.27 -0.14 -0.00 0.00 -0.00 0.25 0.28 5 6 0.00 0.00 -0.43 0.27 -0.00 0.00 0.00 0.14 0.00 6 6 0.00 -0.09 -0.27 -0.14 0.00 -0.00 -0.00 0.25 -0.28 7 1 0.00 -0.01 -0.14 -0.53 0.00 -0.00 -0.00 0.33 -0.13 8 1 -0.00 0.01 -0.14 -0.53 -0.00 -0.00 0.00 0.33 0.13 9 1 0.00 -0.01 -0.38 -0.35 0.00 0.00 0.00 -0.29 0.13 10 17 0.00 0.00 0.47 -0.02 -0.00 -0.00 -0.00 -0.02 0.00 11 1 -0.00 0.01 -0.38 -0.35 -0.00 -0.00 0.00 -0.29 -0.13 7 8 9 B1 A1 B1 Frequencies -- 688.2527 702.1647 796.4895 Red. masses -- 3.2874 7.1183 1.4416 Frc consts -- 0.9175 2.0678 0.5389 IR Inten -- 0.9168 31.2128 60.3505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.00 0.00 0.24 -0.10 -0.07 0.00 0.00 2 6 0.27 -0.00 -0.00 -0.00 0.00 -0.29 0.12 -0.00 -0.00 3 6 -0.15 -0.00 0.00 0.00 -0.24 -0.10 -0.07 -0.00 -0.00 4 6 0.16 -0.00 0.00 -0.00 -0.25 -0.10 -0.08 -0.00 -0.00 5 6 -0.21 0.00 0.00 0.00 -0.00 0.37 0.05 -0.00 0.00 6 6 0.16 0.00 -0.00 -0.00 0.25 -0.10 -0.08 -0.00 -0.00 7 1 0.21 0.00 -0.00 -0.00 0.05 -0.46 0.58 -0.00 -0.00 8 1 0.21 0.00 -0.00 -0.00 -0.05 -0.46 0.58 0.00 0.00 9 1 -0.59 -0.00 0.00 0.00 -0.11 0.13 0.37 -0.00 0.00 10 17 -0.01 -0.00 0.00 0.00 0.00 0.13 -0.01 0.00 0.00 11 1 -0.59 -0.00 0.00 0.00 0.11 0.13 0.37 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 798.9056 943.7524 955.7656 Red. masses -- 1.2460 1.3966 1.3812 Frc consts -- 0.4686 0.7329 0.7434 IR Inten -- 0.0000 0.8969 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 -0.10 0.00 0.00 0.10 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.07 -0.00 0.00 -0.10 -0.00 0.00 -0.10 0.00 -0.00 4 6 0.08 0.00 0.00 0.08 -0.00 -0.00 0.09 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.08 0.00 -0.00 0.08 0.00 -0.00 -0.09 0.00 -0.00 7 1 0.51 -0.00 -0.00 -0.42 0.00 -0.00 0.46 0.00 0.00 8 1 -0.51 -0.00 -0.00 -0.42 -0.00 -0.00 -0.46 -0.00 -0.00 9 1 -0.48 -0.00 -0.00 0.55 -0.00 0.00 0.52 0.00 0.00 10 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.48 0.00 -0.00 0.55 0.00 0.00 -0.52 -0.00 0.00 13 14 15 A1 A1 A1 Frequencies -- 995.3699 1047.5981 1086.4916 Red. masses -- 7.6366 2.3926 3.7721 Frc consts -- 4.4578 1.5471 2.6235 IR Inten -- 4.9774 13.0927 44.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.37 -0.20 0.00 0.06 -0.04 0.00 0.11 0.05 2 6 0.00 -0.00 0.18 -0.00 -0.00 -0.04 -0.00 0.00 0.41 3 6 0.00 0.37 -0.20 -0.00 -0.06 -0.04 -0.00 -0.11 0.05 4 6 -0.00 -0.06 -0.07 0.00 0.22 0.04 0.00 -0.08 -0.12 5 6 -0.00 -0.00 0.45 -0.00 -0.00 0.13 -0.00 0.00 -0.00 6 6 0.00 0.06 -0.07 -0.00 -0.22 0.04 -0.00 0.08 -0.12 7 1 -0.00 0.04 -0.06 -0.00 -0.43 -0.30 0.00 -0.08 -0.43 8 1 0.00 -0.04 -0.06 -0.00 0.43 -0.30 0.00 0.08 -0.43 9 1 -0.00 0.33 -0.29 0.00 -0.23 -0.34 0.00 -0.33 -0.28 10 17 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.05 11 1 0.00 -0.33 -0.29 -0.00 0.23 -0.34 -0.00 0.33 -0.28 16 17 18 B2 A1 B2 Frequencies -- 1101.9000 1176.5323 1290.7971 Red. masses -- 1.4326 1.1544 2.6552 Frc consts -- 1.0248 0.9415 2.6065 IR Inten -- 4.3762 0.9645 0.4541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.10 -0.00 -0.04 0.05 -0.00 -0.07 0.11 2 6 0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.23 -0.00 3 6 0.00 -0.03 0.10 0.00 0.04 0.05 -0.00 -0.07 -0.11 4 6 -0.00 -0.03 -0.09 -0.00 0.02 -0.05 -0.00 -0.08 0.15 5 6 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.05 0.00 6 6 0.00 -0.03 0.09 0.00 -0.02 -0.05 0.00 -0.08 -0.15 7 1 -0.00 0.18 0.46 -0.00 -0.24 -0.41 0.00 0.31 0.52 8 1 0.00 0.18 -0.46 0.00 0.24 -0.41 0.00 0.31 -0.52 9 1 -0.00 0.18 0.46 -0.00 0.27 0.44 0.00 -0.12 -0.19 10 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.18 -0.46 0.00 -0.27 0.44 0.00 -0.12 0.19 19 20 21 B2 B2 A1 Frequencies -- 1314.0031 1383.7609 1475.8761 Red. masses -- 1.7692 2.8409 2.1640 Frc consts -- 1.7998 3.2050 2.7772 IR Inten -- 0.9061 4.8181 20.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.09 -0.00 -0.07 -0.14 0.00 0.09 -0.03 2 6 0.00 0.02 -0.00 0.00 0.23 0.00 -0.00 0.00 0.08 3 6 -0.00 -0.07 -0.09 -0.00 -0.07 0.14 -0.00 -0.09 -0.03 4 6 0.00 -0.04 0.03 -0.00 -0.06 -0.11 0.00 0.13 -0.13 5 6 -0.00 0.19 0.00 -0.00 0.17 -0.00 -0.00 -0.00 0.11 6 6 0.00 -0.04 -0.03 0.00 -0.06 0.11 -0.00 -0.13 -0.13 7 1 0.00 -0.22 -0.34 -0.00 -0.28 -0.24 -0.00 0.22 0.48 8 1 -0.00 -0.22 0.34 0.00 -0.28 0.24 -0.00 -0.22 0.48 9 1 -0.00 0.26 0.48 0.00 -0.39 -0.36 -0.00 0.14 0.39 10 17 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.26 -0.48 0.00 -0.39 0.36 -0.00 -0.14 0.39 22 23 24 A1 B2 A1 Frequencies -- 1559.8056 1615.1912 3172.1546 Red. masses -- 4.7897 7.5293 1.0883 Frc consts -- 6.8659 11.5732 6.4523 IR Inten -- 26.5808 0.0001 0.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 0.30 0.00 0.22 -0.11 -0.00 0.02 0.01 2 6 -0.00 0.00 -0.20 -0.00 -0.36 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.11 0.30 0.00 0.22 0.11 -0.00 -0.02 0.01 4 6 -0.00 0.03 -0.22 0.00 -0.26 0.12 -0.00 0.05 0.03 5 6 0.00 -0.00 0.09 -0.00 0.42 0.00 -0.00 0.00 0.00 6 6 0.00 -0.03 -0.22 -0.00 -0.26 -0.12 -0.00 -0.05 0.03 7 1 0.00 0.16 0.09 -0.00 -0.01 0.33 0.00 0.56 -0.32 8 1 -0.00 -0.16 0.09 0.00 -0.01 -0.33 0.00 -0.56 -0.32 9 1 -0.00 -0.32 -0.44 -0.00 -0.01 -0.31 0.00 0.24 -0.14 10 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.32 -0.44 -0.00 -0.01 0.31 0.00 -0.24 -0.14 25 26 27 B2 B2 A1 Frequencies -- 3172.1662 3191.7529 3192.6818 Red. masses -- 1.0865 1.0931 1.0943 Frc consts -- 6.4417 6.5609 6.5719 IR Inten -- 1.3383 2.5577 0.0513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.02 -0.01 -0.00 -0.05 0.03 -0.00 -0.05 0.03 4 6 0.00 -0.05 -0.03 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.05 0.03 0.00 -0.02 0.01 -0.00 0.02 -0.01 7 1 0.00 0.58 -0.33 0.00 0.20 -0.12 -0.00 -0.24 0.14 8 1 -0.00 0.58 0.33 -0.00 0.20 0.12 -0.00 0.24 0.14 9 1 -0.00 -0.20 0.12 0.00 0.57 -0.34 0.00 0.56 -0.33 10 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.20 -0.12 -0.00 0.57 0.34 0.00 -0.56 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 111.00015 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 320.690729 1097.498093 1418.188822 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27009 0.07892 0.06107 Rotational constants (GHZ): 5.62767 1.64441 1.27257 Zero-point vibrational energy 203714.3 (Joules/Mol) 48.68889 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 286.26 427.64 585.65 600.70 669.40 (Kelvin) 879.04 990.24 1010.26 1145.97 1149.45 1357.85 1375.13 1432.12 1507.26 1563.22 1585.39 1692.77 1857.17 1890.56 1990.92 2123.46 2244.21 2323.90 4564.02 4564.04 4592.22 4593.56 Zero-point correction= 0.077591 (Hartree/Particle) Thermal correction to Energy= 0.083066 Thermal correction to Enthalpy= 0.084011 Thermal correction to Gibbs Free Energy= 0.047878 Sum of electronic and zero-point Energies= -691.174766 Sum of electronic and thermal Energies= -691.169290 Sum of electronic and thermal Enthalpies= -691.168346 Sum of electronic and thermal Free Energies= -691.204479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.125 20.661 76.047 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.029 Rotational 0.889 2.981 26.326 Vibrational 50.348 14.699 8.315 Vibration 1 0.637 1.841 2.143 Vibration 2 0.691 1.679 1.432 Vibration 3 0.772 1.455 0.937 Vibration 4 0.781 1.432 0.900 Vibration 5 0.823 1.327 0.751 Vibration 6 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.949556D-22 -22.022479 -50.708633 Total V=0 0.464223D+14 13.666726 31.468800 Vib (Bot) 0.816815D-35 -35.087876 -80.792821 Vib (Bot) 1 0.100258D+01 0.001120 0.002579 Vib (Bot) 2 0.640844D+00 -0.193248 -0.444970 Vib (Bot) 3 0.435607D+00 -0.360906 -0.831016 Vib (Bot) 4 0.421363D+00 -0.375344 -0.864261 Vib (Bot) 5 0.363984D+00 -0.438918 -1.010646 Vib (Bot) 6 0.241638D+00 -0.616834 -1.420313 Vib (V=0) 0.399328D+01 0.601329 1.384612 Vib (V=0) 1 0.162034D+01 0.209607 0.482638 Vib (V=0) 2 0.131282D+01 0.118206 0.272179 Vib (V=0) 3 0.116314D+01 0.065632 0.151122 Vib (V=0) 4 0.115387D+01 0.062157 0.143122 Vib (V=0) 5 0.111845D+01 0.048618 0.111947 Vib (V=0) 6 0.105533D+01 0.023387 0.053852 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.459663D+08 7.662439 17.643418 Rotational 0.126453D+06 5.101928 11.747623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172252 0.000000000 0.000030793 2 6 0.000487104 -0.000000000 -0.000281230 3 6 -0.000112793 0.000000000 0.000133778 4 6 -0.000103055 -0.000000000 -0.000155996 5 6 0.000128712 0.000000000 -0.000074312 6 6 0.000083569 -0.000000000 0.000167246 7 1 0.000003381 0.000000000 0.000020821 8 1 -0.000016341 0.000000000 -0.000013338 9 1 -0.000020318 -0.000000000 -0.000041265 10 17 -0.000303585 0.000000000 0.000175275 11 1 0.000025578 -0.000000000 0.000038228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487104 RMS 0.000134570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350550 RMS 0.000071356 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 --- 0.01710 0.01730 0.01858 0.02445 0.02500 Eigenvalues --- 0.03111 0.03164 0.03426 0.10587 0.10861 Eigenvalues --- 0.11412 0.12105 0.16104 0.17263 0.19310 Eigenvalues --- 0.19565 0.25593 0.27220 0.35322 0.35480 Eigenvalues --- 0.35918 0.36013 0.40578 0.41378 0.44969 Eigenvalues --- 0.46664 0.50726 Angle between quadratic step and forces= 18.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026179 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.87D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62708 -0.00012 0.00000 -0.00036 -0.00036 2.62671 R2 2.64326 0.00006 0.00000 0.00014 0.00014 2.64340 R3 2.04564 -0.00004 0.00000 -0.00016 -0.00016 2.04548 R4 2.62708 -0.00012 0.00000 -0.00036 -0.00036 2.62671 R5 3.32187 0.00035 0.00000 0.00185 0.00185 3.32372 R6 2.64326 0.00006 0.00000 0.00014 0.00014 2.64340 R7 2.04564 -0.00004 0.00000 -0.00016 -0.00016 2.04548 R8 2.59123 -0.00007 0.00000 -0.00011 -0.00011 2.59113 R9 2.04743 -0.00002 0.00000 -0.00002 -0.00002 2.04741 R10 2.59123 -0.00007 0.00000 -0.00011 -0.00011 2.59113 R11 2.04743 -0.00002 0.00000 -0.00002 -0.00002 2.04741 A1 2.08090 -0.00005 0.00000 -0.00048 -0.00048 2.08041 A2 2.09771 0.00001 0.00000 0.00016 0.00016 2.09787 A3 2.10458 0.00005 0.00000 0.00033 0.00033 2.10490 A4 2.12769 0.00005 0.00000 0.00059 0.00059 2.12828 A5 2.07775 -0.00003 0.00000 -0.00029 -0.00029 2.07745 A6 2.07775 -0.00003 0.00000 -0.00029 -0.00029 2.07745 A7 2.08090 -0.00005 0.00000 -0.00048 -0.00048 2.08041 A8 2.09771 0.00001 0.00000 0.00016 0.00016 2.09787 A9 2.10458 0.00005 0.00000 0.00033 0.00033 2.10490 A10 2.04210 0.00010 0.00000 0.00049 0.00049 2.04259 A11 2.10183 -0.00005 0.00000 -0.00026 -0.00026 2.10157 A12 2.13925 -0.00005 0.00000 -0.00023 -0.00023 2.13903 A13 2.19268 -0.00015 0.00000 -0.00060 -0.00060 2.19208 A14 2.04210 0.00010 0.00000 0.00049 0.00049 2.04259 A15 2.10183 -0.00005 0.00000 -0.00026 -0.00026 2.10157 A16 2.13925 -0.00005 0.00000 -0.00023 -0.00023 2.13903 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.762548D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3902 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3988 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3902 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.7579 -DE/DX = 0.0004 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3712 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3712 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2268 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 120.1899 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.5833 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9079 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0461 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.0461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2268 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 120.1899 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.5833 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.0037 -DE/DX = 0.0001 ! ! A11 A(3,4,8) 120.426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5702 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 125.6311 -DE/DX = -0.0001 ! ! A14 A(1,6,5) 117.0037 -DE/DX = 0.0001 ! ! A15 A(1,6,7) 120.426 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.5702 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.362912D+00 0.922430D+00 0.307689D+01 x 0.314291D+00 0.798847D+00 0.266467D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.181456D+00 -0.461215D+00 -0.153845D+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 0.796549D+02 0.118036D+02 0.131333D+02 aniso 0.494896D+02 0.733360D+01 0.815973D+01 xx 0.999487D+02 0.148109D+02 0.164793D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.485194D+02 0.718984D+01 0.799977D+01 zx -0.818572D+01 -0.121300D+01 -0.134964D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.904967D+02 0.134102D+02 0.149209D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03459634 -0.00000000 0.02641510 6 2.33126630 -0.00000000 -1.24906487 6 4.62793626 0.00000000 0.02641510 6 4.63627307 0.00000000 2.66966285 6 2.33126630 -0.00000000 3.85348479 6 0.02625953 -0.00000000 2.66966285 1 -1.74247095 -0.00000000 3.70096270 1 6.40500356 0.00000000 3.70096270 1 6.38571428 0.00000000 -1.01993574 17 2.33126630 -0.00000000 -4.57093082 1 -1.72318168 -0.00000000 -1.01993574 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.362912D+00 0.922430D+00 0.307689D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.362912D+00 0.922430D+00 0.307689D+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 0.796549D+02 0.118036D+02 0.131333D+02 aniso 0.494896D+02 0.733360D+01 0.815973D+01 xx 0.857706D+02 0.127099D+02 0.141417D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.485194D+02 0.718984D+01 0.799977D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.104675D+03 0.155112D+02 0.172585D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\UB3LYP\6-311+G(2d,p)\C6H4Cl1(2)\BESSELMAN\25 -Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6- 311+G(2d,p) Freq\\C6H4Cl UW-Bootcamp 4-chlorophenyl radical\\0,2\C,0.0 212593343,0.,0.0088657088\C,0.0444040099,0.,1.398863167\C,1.2366048761 ,0.,2.1139056165\C,2.4501606328,0.,1.4183529029\C,2.3828050115,0.,0.04 87865144\C,1.2304034399,0.,-0.6943282076\H,1.2350424709,0.,-1.77777381 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A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 24 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.4 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:25:26 2021.