Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672907/Gau-10088.inp" -scrdir="/scratch/webmo-13362/672907/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10089. 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; -------------------------------------------- C6H4ClBr UW-Bootcamp 1-bromo-4-chlorobenzene -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Br 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 Cl 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.91 B8 1.09 B9 1.09 B10 1.76 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.76 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.91 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 35 0 4.121415 0.000000 -0.955000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 17 0 -1.524205 0.000000 2.304500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 Br 4.230613 4.759000 4.230613 2.897947 1.910000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 Cl 2.762955 1.760000 2.762955 4.087366 4.609000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 Br 2.897947 3.009485 0.000000 9 H 3.454536 4.355242 3.009485 0.000000 10 H 3.939000 5.029000 5.081949 2.514500 0.000000 11 Cl 4.087366 4.946835 6.519000 4.946835 2.907976 12 H 2.184034 2.514500 5.081949 5.029000 4.355242 11 12 11 Cl 0.000000 12 H 2.907976 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -1.392370 2 6 0 -0.000000 -0.000000 -2.104620 3 6 0 -0.000000 -1.233653 -1.392370 4 6 0 -0.000000 -1.233653 0.032130 5 6 0 0.000000 0.000000 0.744380 6 6 0 0.000000 1.233653 0.032130 7 1 0 0.000000 2.177621 0.577130 8 35 0 0.000000 0.000000 2.654380 9 1 0 -0.000000 -2.177621 0.577130 10 1 0 -0.000000 -2.177621 -1.937370 11 17 0 -0.000000 -0.000000 -3.864620 12 1 0 0.000000 2.177621 -1.937370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 0.4246154 0.3940971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 577.7038406767 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 3.31D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3265.47356928 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.83094-101.56786 -62.48509 -56.30500 -56.30101 Alpha occ. eigenvalues -- -56.30091 -10.26201 -10.25568 -10.21526 -10.21523 Alpha occ. eigenvalues -- -10.21465 -10.21465 -9.48173 -8.70358 -7.24636 Alpha occ. eigenvalues -- -7.23665 -7.23630 -6.53483 -6.52204 -6.52176 Alpha occ. eigenvalues -- -2.64516 -2.64141 -2.64126 -2.63104 -2.63102 Alpha occ. eigenvalues -- -0.90239 -0.86307 -0.80676 -0.77375 -0.72604 Alpha occ. eigenvalues -- -0.64054 -0.60898 -0.52625 -0.49126 -0.48698 Alpha occ. eigenvalues -- -0.45191 -0.44107 -0.41177 -0.38892 -0.38355 Alpha occ. eigenvalues -- -0.36559 -0.32895 -0.31433 -0.30463 -0.28257 Alpha occ. eigenvalues -- -0.25194 Alpha virt. eigenvalues -- -0.04994 -0.04903 -0.02729 -0.00584 0.00332 Alpha virt. eigenvalues -- 0.01574 0.01974 0.04122 0.04353 0.04500 Alpha virt. eigenvalues -- 0.04899 0.05646 0.07172 0.07892 0.07998 Alpha virt. eigenvalues -- 0.08515 0.09624 0.09932 0.10948 0.11996 Alpha virt. eigenvalues -- 0.12211 0.13120 0.13772 0.14081 0.14413 Alpha virt. eigenvalues -- 0.14801 0.14872 0.16772 0.17958 0.18338 Alpha virt. eigenvalues -- 0.18793 0.19377 0.19896 0.20728 0.21456 Alpha virt. eigenvalues -- 0.22852 0.23772 0.23791 0.24340 0.25188 Alpha virt. eigenvalues -- 0.26493 0.26538 0.27021 0.28306 0.29913 Alpha virt. eigenvalues -- 0.32059 0.34073 0.37042 0.37210 0.39742 Alpha virt. eigenvalues -- 0.39982 0.41901 0.42035 0.43266 0.44127 Alpha virt. eigenvalues -- 0.45714 0.46047 0.46277 0.47440 0.47488 Alpha virt. eigenvalues -- 0.47681 0.50833 0.52028 0.52487 0.53771 Alpha virt. eigenvalues -- 0.54727 0.55675 0.56067 0.58902 0.59406 Alpha virt. eigenvalues -- 0.60370 0.62136 0.62292 0.62771 0.63276 Alpha virt. eigenvalues -- 0.65214 0.67622 0.69242 0.69554 0.72788 Alpha virt. eigenvalues -- 0.73706 0.74430 0.75236 0.76092 0.77636 Alpha virt. eigenvalues -- 0.78542 0.80137 0.80634 0.80688 0.83597 Alpha virt. eigenvalues -- 0.87630 0.87760 0.87876 0.91524 0.92985 Alpha virt. eigenvalues -- 0.95210 1.00845 1.03116 1.09078 1.10834 Alpha virt. eigenvalues -- 1.12948 1.15672 1.18736 1.19469 1.19961 Alpha virt. eigenvalues -- 1.22253 1.26330 1.26420 1.28469 1.28580 Alpha virt. eigenvalues -- 1.28718 1.30962 1.32114 1.45513 1.47751 Alpha virt. eigenvalues -- 1.50247 1.50722 1.52838 1.54674 1.55880 Alpha virt. eigenvalues -- 1.65621 1.71640 1.72702 1.73909 1.80446 Alpha virt. eigenvalues -- 1.81042 1.85949 1.90366 1.94875 1.96102 Alpha virt. eigenvalues -- 1.98455 2.05623 2.09670 2.12171 2.21594 Alpha virt. eigenvalues -- 2.22092 2.27473 2.30700 2.31542 2.35075 Alpha virt. eigenvalues -- 2.36514 2.39214 2.43781 2.47676 2.48882 Alpha virt. eigenvalues -- 2.51246 2.55734 2.58803 2.60848 2.68215 Alpha virt. eigenvalues -- 2.71701 2.71767 2.75090 2.77432 2.78402 Alpha virt. eigenvalues -- 2.80303 2.81091 2.81649 2.85874 2.93042 Alpha virt. eigenvalues -- 2.94252 3.04636 3.05709 3.08210 3.12248 Alpha virt. eigenvalues -- 3.17132 3.18437 3.24751 3.28005 3.28457 Alpha virt. eigenvalues -- 3.28482 3.28962 3.32670 3.36087 3.37768 Alpha virt. eigenvalues -- 3.43788 3.45731 3.48316 3.51699 3.52186 Alpha virt. eigenvalues -- 3.53153 3.53371 3.53965 3.54281 3.58645 Alpha virt. eigenvalues -- 3.61909 3.66533 3.71011 3.71676 3.76279 Alpha virt. eigenvalues -- 3.77031 3.82082 3.88399 3.91839 3.93228 Alpha virt. eigenvalues -- 3.97014 4.04004 4.31295 4.42238 4.49596 Alpha virt. eigenvalues -- 4.61081 4.70493 5.09803 6.18078 6.22606 Alpha virt. eigenvalues -- 6.23035 6.38290 6.39789 6.96325 7.55227 Alpha virt. eigenvalues -- 7.67898 7.85198 9.86900 23.55842 23.87263 Alpha virt. eigenvalues -- 23.88375 23.94590 23.94914 23.99604 25.85865 Alpha virt. eigenvalues -- 26.23730 27.30323 48.09518 215.86727 289.75964 Alpha virt. eigenvalues -- 289.88931 290.082561020.93221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.510736 -0.648690 -3.316800 -1.239517 0.169075 0.396230 2 C -0.648690 9.249229 -0.648690 -0.459570 -1.306258 -0.459570 3 C -3.316800 -0.648690 10.510736 0.396230 0.169075 -1.239517 4 C -1.239517 -0.459570 0.396230 7.037678 0.262173 -0.101004 5 C 0.169075 -1.306258 0.169075 0.262173 6.104963 0.262173 6 C 0.396230 -0.459570 -1.239517 -0.101004 0.262173 7.037678 7 H -0.059850 0.043225 -0.002682 -0.001133 -0.095026 0.452414 8 Br 0.058731 0.019817 0.058731 0.072053 -0.138531 0.072053 9 H -0.002682 0.043225 -0.059850 0.452414 -0.095026 -0.001133 10 H 0.013396 -0.041926 0.379163 -0.032661 0.014574 0.000774 11 Cl 0.332554 -0.836966 0.332554 0.075488 0.050210 0.075488 12 H 0.379163 -0.041926 0.013396 0.000774 0.014574 -0.032661 7 8 9 10 11 12 1 C -0.059850 0.058731 -0.002682 0.013396 0.332554 0.379163 2 C 0.043225 0.019817 0.043225 -0.041926 -0.836966 -0.041926 3 C -0.002682 0.058731 -0.059850 0.379163 0.332554 0.013396 4 C -0.001133 0.072053 0.452414 -0.032661 0.075488 0.000774 5 C -0.095026 -0.138531 -0.095026 0.014574 0.050210 0.014574 6 C 0.452414 0.072053 -0.001133 0.000774 0.075488 -0.032661 7 H 0.547519 -0.004263 -0.000060 0.000033 -0.000533 -0.004410 8 Br -0.004263 34.909538 -0.004263 -0.000588 -0.000592 -0.000588 9 H -0.000060 -0.004263 0.547519 -0.004410 -0.000533 0.000033 10 H 0.000033 -0.000588 -0.004410 0.548384 -0.003308 -0.000126 11 Cl -0.000533 -0.000592 -0.000533 -0.003308 17.005354 -0.003308 12 H -0.004410 -0.000588 0.000033 -0.000126 -0.003308 0.548384 Mulliken charges: 1 1 C -0.592347 2 C 1.088098 3 C -0.592347 4 C -0.462925 5 C 0.588026 6 C -0.462925 7 H 0.124767 8 Br -0.042097 9 H 0.124767 10 H 0.126696 11 Cl -0.026408 12 H 0.126696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.465652 2 C 1.088098 3 C -0.465652 4 C -0.338158 5 C 0.588026 6 C -0.338158 8 Br -0.042097 11 Cl -0.026408 Electronic spatial extent (au): = 2352.9603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0414 Tot= 0.0414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5740 YY= -59.2615 ZZ= -70.7418 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0482 YY= 7.2643 ZZ= -4.2161 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 87.0686 XYY= -0.0000 XXY= -0.0000 XXZ= 25.5147 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6119 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.8639 YYYY= -303.8495 ZZZZ= -2278.2181 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -77.8229 XXZZ= -412.8339 YYZZ= -435.6646 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.777038406767D+02 E-N=-8.937749941001D+03 KE= 3.260017409134D+03 Symmetry A1 KE= 2.373976660329D+03 Symmetry A2 KE= 4.527812256848D+01 Symmetry B1 KE= 3.833548864647D+02 Symmetry B2 KE= 4.574077397709D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018526609 -0.000000000 0.012334212 2 6 0.026055448 0.000000000 -0.015043120 3 6 -0.001418436 -0.000000000 -0.022211620 4 6 -0.018835384 0.000000000 -0.012905561 5 6 -0.029296376 -0.000000000 0.016914270 6 6 0.001758852 0.000000000 0.022764701 7 1 -0.000590194 -0.000000000 0.006019829 8 35 -0.001382090 0.000000000 0.000797950 9 1 -0.005508422 -0.000000000 -0.002498792 10 1 0.000086367 0.000000000 -0.005849447 11 17 0.005494672 -0.000000000 -0.003172350 12 1 0.005108953 0.000000000 0.002849928 ------------------------------------------------------------------- Cartesian Forces: Max 0.029296376 RMS 0.010887507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031092398 RMS 0.010518621 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17771 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.29539 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38761 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-1.40279101D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03802441 RMS(Int)= 0.00011019 Iteration 2 RMS(Cart)= 0.00015077 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000291 ClnCor: largest displacement from symmetrization is 6.24D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03106 0.00000 -0.07192 -0.07192 2.62000 R2 2.69191 -0.03109 0.00000 -0.07199 -0.07199 2.61993 R3 2.05980 -0.00585 0.00000 -0.01615 -0.01615 2.04365 R4 2.69191 -0.03106 0.00000 -0.07192 -0.07192 2.62000 R5 3.32592 -0.00634 0.00000 -0.02051 -0.02051 3.30541 R6 2.69191 -0.03109 0.00000 -0.07199 -0.07199 2.61993 R7 2.05980 -0.00585 0.00000 -0.01615 -0.01615 2.04365 R8 2.69191 -0.03062 0.00000 -0.07088 -0.07088 2.62103 R9 2.05980 -0.00602 0.00000 -0.01662 -0.01662 2.04318 R10 2.69191 -0.03062 0.00000 -0.07088 -0.07088 2.62103 R11 3.60938 -0.00160 0.00000 -0.00832 -0.00832 3.60105 R12 2.05980 -0.00602 0.00000 -0.01662 -0.01662 2.04318 A1 2.09440 -0.00184 0.00000 -0.00736 -0.00735 2.08704 A2 2.09440 0.00101 0.00000 0.00419 0.00419 2.09858 A3 2.09440 0.00083 0.00000 0.00317 0.00317 2.09756 A4 2.09440 0.00366 0.00000 0.01431 0.01432 2.10871 A5 2.09440 -0.00183 0.00000 -0.00715 -0.00716 2.08724 A6 2.09440 -0.00183 0.00000 -0.00715 -0.00716 2.08724 A7 2.09440 -0.00184 0.00000 -0.00736 -0.00735 2.08704 A8 2.09440 0.00101 0.00000 0.00419 0.00419 2.09858 A9 2.09440 0.00083 0.00000 0.00317 0.00317 2.09756 A10 2.09440 -0.00151 0.00000 -0.00586 -0.00587 2.08853 A11 2.09440 0.00015 0.00000 -0.00056 -0.00056 2.09384 A12 2.09440 0.00136 0.00000 0.00643 0.00643 2.10082 A13 2.09440 0.00305 0.00000 0.01214 0.01213 2.10653 A14 2.09440 -0.00153 0.00000 -0.00607 -0.00607 2.08833 A15 2.09440 -0.00153 0.00000 -0.00607 -0.00607 2.08833 A16 2.09440 -0.00151 0.00000 -0.00586 -0.00587 2.08853 A17 2.09440 0.00015 0.00000 -0.00056 -0.00056 2.09384 A18 2.09440 0.00136 0.00000 0.00643 0.00643 2.10082 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031092 0.000450 NO RMS Force 0.010519 0.000300 NO Maximum Displacement 0.093737 0.001800 NO RMS Displacement 0.038030 0.001200 NO Predicted change in Energy=-7.246578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030283 -0.000000 0.014881 2 6 0 0.040206 -0.000000 1.401287 3 6 0 1.235907 -0.000000 2.103084 4 6 0 2.436435 -0.000000 1.409645 5 6 0 2.428022 0.000000 0.022681 6 6 0 1.231082 0.000000 -0.678087 7 1 0 1.230691 0.000000 -1.759291 8 35 0 4.078316 0.000000 -0.930117 9 1 0 3.372589 -0.000000 1.950586 10 1 0 1.232696 -0.000000 3.184532 11 17 0 -1.474601 -0.000000 2.275861 12 1 0 -0.907885 -0.000000 -0.523062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386442 0.000000 3 C 2.411250 1.386442 0.000000 4 C 2.781175 2.396243 1.386407 0.000000 5 C 2.397752 2.757212 2.397752 1.386990 0.000000 6 C 1.386407 2.396243 2.781175 2.410705 1.386990 7 H 2.142117 3.377352 3.862379 3.390571 2.146864 8 Br 4.156873 4.662807 4.156873 2.858366 1.905595 9 H 3.862379 3.377352 2.142117 1.081204 2.146864 10 H 3.390057 2.145226 1.081453 2.144577 3.380253 11 Cl 2.716010 1.749149 2.716010 4.005813 4.506361 12 H 1.081453 2.145226 3.390057 3.862620 3.380253 6 7 8 9 10 6 C 0.000000 7 H 1.081204 0.000000 8 Br 2.858366 2.965889 0.000000 9 H 3.390571 4.283796 2.965889 0.000000 10 H 3.862620 4.943823 5.002788 2.470176 0.000000 11 Cl 4.005813 4.858092 6.411956 4.858092 2.855721 12 H 2.144577 2.470176 5.002788 4.943823 4.281161 11 12 11 Cl 0.000000 12 H 2.855721 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.205625 -1.365155 2 6 0 0.000000 -0.000000 -2.049764 3 6 0 -0.000000 -1.205625 -1.365155 4 6 0 -0.000000 -1.205353 0.021252 5 6 0 -0.000000 0.000000 0.707448 6 6 0 0.000000 1.205353 0.021252 7 1 0 0.000000 2.141898 0.561515 8 35 0 -0.000000 0.000000 2.613044 9 1 0 -0.000000 -2.141898 0.561515 10 1 0 0.000000 -2.140581 -1.908660 11 17 0 0.000000 -0.000000 -3.798913 12 1 0 0.000000 2.140581 -1.908660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7275256 0.4394451 0.4081312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 587.8120878882 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.58D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/672907/Gau-10089.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3265.48028167 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002883931 -0.000000000 -0.000180132 2 6 0.000395547 0.000000000 -0.000228369 3 6 -0.001285967 -0.000000000 0.002587623 4 6 0.003396351 0.000000000 -0.000478936 5 6 -0.002328738 -0.000000000 0.001344497 6 6 0.002112946 0.000000000 -0.002701858 7 1 -0.000089010 -0.000000000 -0.000331299 8 35 0.002916252 0.000000000 -0.001683699 9 1 0.000242408 -0.000000000 0.000242734 10 1 -0.000103272 0.000000000 0.000275493 11 17 -0.002082367 -0.000000000 0.001202255 12 1 -0.000290220 0.000000000 -0.000048311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396351 RMS 0.001345744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003608556 RMS 0.001032100 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.71D-03 DEPred=-7.25D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4634D-01 Trust test= 9.26D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.17785 0.22000 Eigenvalues --- 0.22986 0.23942 0.25000 0.25000 0.29645 Eigenvalues --- 0.34812 0.34813 0.34813 0.34857 0.38286 Eigenvalues --- 0.38575 0.41564 0.41790 0.41790 0.46768 RFO step: Lambda=-7.81869475D-05 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.06711. Iteration 1 RMS(Cart)= 0.00377910 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 2.98D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62000 0.00205 0.00483 -0.00129 0.00354 2.62354 R2 2.61993 0.00361 0.00483 0.00215 0.00699 2.62691 R3 2.04365 0.00028 0.00108 -0.00061 0.00047 2.04412 R4 2.62000 0.00205 0.00483 -0.00129 0.00354 2.62354 R5 3.30541 0.00240 0.00138 0.00583 0.00721 3.31262 R6 2.61993 0.00361 0.00483 0.00215 0.00699 2.62691 R7 2.04365 0.00028 0.00108 -0.00061 0.00047 2.04412 R8 2.62103 0.00156 0.00476 -0.00237 0.00238 2.62341 R9 2.04318 0.00033 0.00112 -0.00051 0.00061 2.04379 R10 2.62103 0.00156 0.00476 -0.00237 0.00238 2.62341 R11 3.60105 0.00337 0.00056 0.01688 0.01744 3.61850 R12 2.04318 0.00033 0.00112 -0.00051 0.00061 2.04379 A1 2.08704 -0.00008 0.00049 -0.00086 -0.00036 2.08668 A2 2.09858 -0.00007 -0.00028 -0.00013 -0.00041 2.09817 A3 2.09756 0.00014 -0.00021 0.00099 0.00078 2.09834 A4 2.10871 0.00007 -0.00096 0.00170 0.00073 2.10944 A5 2.08724 -0.00003 0.00048 -0.00085 -0.00037 2.08687 A6 2.08724 -0.00003 0.00048 -0.00085 -0.00037 2.08687 A7 2.08704 -0.00008 0.00049 -0.00086 -0.00036 2.08668 A8 2.09858 -0.00007 -0.00028 -0.00013 -0.00041 2.09817 A9 2.09756 0.00014 -0.00021 0.00099 0.00078 2.09834 A10 2.08853 -0.00024 0.00039 -0.00155 -0.00116 2.08737 A11 2.09384 0.00003 0.00004 -0.00009 -0.00006 2.09378 A12 2.10082 0.00021 -0.00043 0.00164 0.00121 2.10203 A13 2.10653 0.00056 -0.00081 0.00311 0.00230 2.10883 A14 2.08833 -0.00028 0.00041 -0.00156 -0.00115 2.08718 A15 2.08833 -0.00028 0.00041 -0.00156 -0.00115 2.08718 A16 2.08853 -0.00024 0.00039 -0.00155 -0.00116 2.08737 A17 2.09384 0.00003 0.00004 -0.00009 -0.00006 2.09378 A18 2.10082 0.00021 -0.00043 0.00164 0.00121 2.10203 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003609 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.016685 0.001800 NO RMS Displacement 0.003779 0.001200 NO Predicted change in Energy=-7.931883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027639 -0.000000 0.014235 2 6 0 0.038086 -0.000000 1.402511 3 6 0 1.235144 -0.000000 2.105696 4 6 0 2.438876 -0.000000 1.410414 5 6 0 2.428858 0.000000 0.022198 6 6 0 1.231637 0.000000 -0.680585 7 1 0 1.231181 0.000000 -1.762112 8 35 0 4.087145 0.000000 -0.935214 9 1 0 3.375277 -0.000000 1.951572 10 1 0 1.231088 -0.000000 3.187390 11 17 0 -1.480026 -0.000000 2.278993 12 1 0 -0.911164 -0.000000 -0.523098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388315 0.000000 3 C 2.415011 1.388315 0.000000 4 C 2.786284 2.400803 1.390104 0.000000 5 C 2.401232 2.760626 2.401232 1.388251 0.000000 6 C 1.390104 2.400803 2.786284 2.414477 1.388251 7 H 2.145676 3.382058 3.867810 3.394620 2.148998 8 Br 4.169058 4.675451 4.169058 2.866838 1.914825 9 H 3.867810 3.382058 2.145676 1.081527 2.148998 10 H 3.393700 2.146869 1.081701 2.148580 3.384241 11 Cl 2.720695 1.752964 2.720695 4.014003 4.513590 12 H 1.081701 2.146869 3.393700 3.867975 3.384241 6 7 8 9 10 6 C 0.000000 7 H 1.081527 0.000000 8 Br 2.866838 2.973262 0.000000 9 H 3.394620 4.288193 2.973262 0.000000 10 H 3.867975 4.949502 5.015269 2.474832 0.000000 11 Cl 4.014003 4.866331 6.428415 4.866331 2.859252 12 H 2.148580 2.474832 5.015269 4.949502 4.284503 11 12 11 Cl 0.000000 12 H 2.859252 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207506 -1.369694 2 6 0 0.000000 -0.000000 -2.054784 3 6 0 -0.000000 -1.207506 -1.369694 4 6 0 0.000000 -1.207239 0.020410 5 6 0 -0.000000 0.000000 0.705841 6 6 0 0.000000 1.207239 0.020410 7 1 0 -0.000000 2.144096 0.560778 8 35 0 -0.000000 0.000000 2.620667 9 1 0 -0.000000 -2.144096 0.560778 10 1 0 0.000000 -2.142251 -1.914054 11 17 0 0.000000 -0.000000 -3.807748 12 1 0 0.000000 2.142251 -1.914054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7112443 0.4371496 0.4060684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 586.4012121327 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.63D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/672907/Gau-10089.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3265.48036400 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451960 -0.000000000 0.000180688 2 6 0.000904549 0.000000000 -0.000522241 3 6 -0.000382460 -0.000000000 0.000301065 4 6 0.000877971 0.000000000 -0.000359365 5 6 -0.001111656 -0.000000000 0.000641815 6 6 0.000750204 0.000000000 -0.000580663 7 1 -0.000076706 -0.000000000 -0.000028568 8 35 0.000045683 0.000000000 -0.000026375 9 1 -0.000013612 -0.000000000 0.000080713 10 1 0.000022845 0.000000000 0.000047595 11 17 -0.000535063 -0.000000000 0.000308919 12 1 -0.000029796 0.000000000 -0.000043582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111656 RMS 0.000387869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659217 RMS 0.000185313 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.23D-05 DEPred=-7.93D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7588D-02 Trust test= 1.04D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15625 Eigenvalues --- 0.16000 0.16000 0.16007 0.16755 0.22000 Eigenvalues --- 0.22852 0.23515 0.25000 0.25000 0.28768 Eigenvalues --- 0.34813 0.34813 0.34813 0.34860 0.38298 Eigenvalues --- 0.38396 0.41092 0.41790 0.41790 0.51168 RFO step: Lambda=-7.32209834D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.09329. Iteration 1 RMS(Cart)= 0.00079657 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 3.13D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 0.00006 0.00033 -0.00009 0.00024 2.62377 R2 2.62691 0.00027 0.00065 0.00031 0.00097 2.62788 R3 2.04412 0.00005 0.00004 0.00010 0.00014 2.04426 R4 2.62354 0.00006 0.00033 -0.00009 0.00024 2.62377 R5 3.31262 0.00062 0.00067 0.00200 0.00267 3.31529 R6 2.62691 0.00027 0.00065 0.00031 0.00097 2.62788 R7 2.04412 0.00005 0.00004 0.00010 0.00014 2.04426 R8 2.62341 -0.00020 0.00022 -0.00078 -0.00056 2.62285 R9 2.04379 0.00003 0.00006 0.00003 0.00009 2.04388 R10 2.62341 -0.00020 0.00022 -0.00078 -0.00056 2.62285 R11 3.61850 0.00005 0.00163 -0.00030 0.00133 3.61982 R12 2.04379 0.00003 0.00006 0.00003 0.00009 2.04388 A1 2.08668 -0.00016 -0.00003 -0.00068 -0.00071 2.08597 A2 2.09817 0.00010 -0.00004 0.00052 0.00048 2.09865 A3 2.09834 0.00006 0.00007 0.00016 0.00023 2.09857 A4 2.10944 0.00032 0.00007 0.00155 0.00162 2.11107 A5 2.08687 -0.00016 -0.00003 -0.00078 -0.00081 2.08606 A6 2.08687 -0.00016 -0.00003 -0.00078 -0.00081 2.08606 A7 2.08668 -0.00016 -0.00003 -0.00068 -0.00071 2.08597 A8 2.09817 0.00010 -0.00004 0.00052 0.00048 2.09865 A9 2.09834 0.00006 0.00007 0.00016 0.00023 2.09857 A10 2.08737 -0.00033 -0.00011 -0.00154 -0.00165 2.08572 A11 2.09378 0.00008 -0.00001 0.00024 0.00024 2.09402 A12 2.10203 0.00024 0.00011 0.00130 0.00141 2.10344 A13 2.10883 0.00066 0.00021 0.00288 0.00310 2.11193 A14 2.08718 -0.00033 -0.00011 -0.00144 -0.00155 2.08563 A15 2.08718 -0.00033 -0.00011 -0.00144 -0.00155 2.08563 A16 2.08737 -0.00033 -0.00011 -0.00154 -0.00165 2.08572 A17 2.09378 0.00008 -0.00001 0.00024 0.00024 2.09402 A18 2.10203 0.00024 0.00011 0.00130 0.00141 2.10344 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-4.239034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027323 -0.000000 0.013650 2 6 0 0.038896 -0.000000 1.402044 3 6 0 1.235493 -0.000000 2.106263 4 6 0 2.439736 -0.000000 1.410842 5 6 0 2.427570 0.000000 0.022942 6 6 0 1.231696 0.000000 -0.681544 7 1 0 1.231388 0.000000 -1.763118 8 35 0 4.086466 0.000000 -0.934822 9 1 0 3.376252 0.000000 1.951895 10 1 0 1.231083 -0.000000 3.188029 11 17 0 -1.480439 -0.000000 2.279232 12 1 0 -0.911720 -0.000000 -0.523414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388441 0.000000 3 C 2.416341 1.388441 0.000000 4 C 2.787810 2.400856 1.390615 0.000000 5 C 2.400265 2.758203 2.400265 1.387954 0.000000 6 C 1.390615 2.400856 2.787810 2.416080 1.387954 7 H 2.146317 3.382349 3.869382 3.396193 2.149618 8 Br 4.168482 4.673731 4.168482 2.865984 1.915528 9 H 3.869382 3.382349 2.146317 1.081573 2.149618 10 H 3.394955 2.147337 1.081776 2.149240 3.383690 11 Cl 2.721435 1.754377 2.721435 4.015205 4.512580 12 H 1.081776 2.147337 3.394955 3.869574 3.383690 6 7 8 9 10 6 C 0.000000 7 H 1.081573 0.000000 8 Br 2.865984 2.972800 0.000000 9 H 3.396193 4.289727 2.972800 0.000000 10 H 3.869574 4.951147 5.015089 2.475838 0.000000 11 Cl 4.015205 4.867710 6.428109 4.867710 2.859767 12 H 2.149240 2.475838 5.015089 4.951147 4.285606 11 12 11 Cl 0.000000 12 H 2.859767 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208170 -1.369332 2 6 0 0.000000 -0.000000 -2.053506 3 6 0 -0.000000 -1.208170 -1.369332 4 6 0 -0.000000 -1.208040 0.021283 5 6 0 -0.000000 0.000000 0.704697 6 6 0 0.000000 1.208040 0.021283 7 1 0 0.000000 2.144864 0.561804 8 35 0 -0.000000 0.000000 2.620226 9 1 0 -0.000000 -2.144864 0.561804 10 1 0 -0.000000 -2.142803 -1.914034 11 17 0 0.000000 -0.000000 -3.807883 12 1 0 0.000000 2.142803 -1.914034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7050299 0.4372435 0.4061179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 586.3618502430 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.64D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/672907/Gau-10089.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3265.48036879 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073787 -0.000000000 0.000137274 2 6 0.000369823 0.000000000 -0.000213518 3 6 -0.000155776 -0.000000000 -0.000004735 4 6 0.000073772 0.000000000 -0.000054922 5 6 -0.000181220 -0.000000000 0.000104628 6 6 0.000084449 0.000000000 -0.000036427 7 1 0.000006331 -0.000000000 0.000051755 8 35 0.000030350 0.000000000 -0.000017523 9 1 -0.000041656 -0.000000000 -0.000031361 10 1 -0.000016036 0.000000000 -0.000023865 11 17 -0.000108900 -0.000000000 0.000062873 12 1 0.000012650 0.000000000 0.000025820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369823 RMS 0.000093656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173374 RMS 0.000049243 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.80D-06 DEPred=-4.24D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-03 DXNew= 8.4853D-01 1.9213D-02 Trust test= 1.13D+00 RLast= 6.40D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.14316 Eigenvalues --- 0.16000 0.16000 0.16084 0.16210 0.22000 Eigenvalues --- 0.22344 0.23312 0.25000 0.25000 0.28510 Eigenvalues --- 0.34809 0.34813 0.34813 0.35017 0.38305 Eigenvalues --- 0.39185 0.40929 0.41790 0.41790 0.50436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.08019763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19320 -0.19320 Iteration 1 RMS(Cart)= 0.00018633 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.16D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62377 -0.00017 0.00005 -0.00048 -0.00044 2.62334 R2 2.62788 -0.00002 0.00019 -0.00011 0.00008 2.62796 R3 2.04426 -0.00002 0.00003 -0.00010 -0.00007 2.04419 R4 2.62377 -0.00017 0.00005 -0.00048 -0.00044 2.62334 R5 3.31529 0.00013 0.00052 0.00019 0.00071 3.31600 R6 2.62788 -0.00002 0.00019 -0.00011 0.00008 2.62796 R7 2.04426 -0.00002 0.00003 -0.00010 -0.00007 2.04419 R8 2.62285 -0.00009 -0.00011 -0.00014 -0.00025 2.62260 R9 2.04388 -0.00005 0.00002 -0.00018 -0.00016 2.04372 R10 2.62285 -0.00009 -0.00011 -0.00014 -0.00025 2.62260 R11 3.61982 0.00004 0.00026 0.00028 0.00054 3.62036 R12 2.04388 -0.00005 0.00002 -0.00018 -0.00016 2.04372 A1 2.08597 -0.00004 -0.00014 -0.00010 -0.00024 2.08573 A2 2.09865 0.00000 0.00009 -0.00010 -0.00000 2.09865 A3 2.09857 0.00004 0.00004 0.00019 0.00024 2.09880 A4 2.11107 0.00010 0.00031 0.00024 0.00055 2.11161 A5 2.08606 -0.00005 -0.00016 -0.00012 -0.00027 2.08579 A6 2.08606 -0.00005 -0.00016 -0.00012 -0.00027 2.08579 A7 2.08597 -0.00004 -0.00014 -0.00010 -0.00024 2.08573 A8 2.09865 0.00000 0.00009 -0.00010 -0.00000 2.09865 A9 2.09857 0.00004 0.00004 0.00019 0.00024 2.09880 A10 2.08572 -0.00004 -0.00032 0.00006 -0.00026 2.08546 A11 2.09402 0.00003 0.00005 0.00009 0.00014 2.09416 A12 2.10344 0.00001 0.00027 -0.00015 0.00012 2.10357 A13 2.11193 0.00005 0.00060 -0.00015 0.00045 2.11238 A14 2.08563 -0.00003 -0.00030 0.00007 -0.00022 2.08540 A15 2.08563 -0.00003 -0.00030 0.00007 -0.00022 2.08540 A16 2.08572 -0.00004 -0.00032 0.00006 -0.00026 2.08546 A17 2.09402 0.00003 0.00005 0.00009 0.00014 2.09416 A18 2.10344 0.00001 0.00027 -0.00015 0.00012 2.10357 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.540110D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = -0.0002 ! ! R5 R(2,11) 1.7544 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0816 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.9155 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0816 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.5171 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.244 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.2389 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9552 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 119.5224 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 119.5224 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.5171 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.244 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2389 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5031 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9784 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5185 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0045 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.4978 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.4978 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5031 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.9784 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5185 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027323 -0.000000 0.013650 2 6 0 0.038896 -0.000000 1.402044 3 6 0 1.235493 -0.000000 2.106263 4 6 0 2.439736 -0.000000 1.410842 5 6 0 2.427570 0.000000 0.022942 6 6 0 1.231696 -0.000000 -0.681544 7 1 0 1.231388 0.000000 -1.763118 8 35 0 4.086466 0.000000 -0.934822 9 1 0 3.376252 0.000000 1.951895 10 1 0 1.231083 -0.000000 3.188029 11 17 0 -1.480439 -0.000000 2.279232 12 1 0 -0.911720 -0.000000 -0.523414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388441 0.000000 3 C 2.416341 1.388441 0.000000 4 C 2.787810 2.400856 1.390615 0.000000 5 C 2.400265 2.758203 2.400265 1.387954 0.000000 6 C 1.390615 2.400856 2.787810 2.416080 1.387954 7 H 2.146317 3.382349 3.869382 3.396193 2.149618 8 Br 4.168482 4.673731 4.168482 2.865984 1.915528 9 H 3.869382 3.382349 2.146317 1.081573 2.149618 10 H 3.394955 2.147337 1.081776 2.149240 3.383690 11 Cl 2.721435 1.754377 2.721435 4.015205 4.512580 12 H 1.081776 2.147337 3.394955 3.869574 3.383690 6 7 8 9 10 6 C 0.000000 7 H 1.081573 0.000000 8 Br 2.865984 2.972800 0.000000 9 H 3.396193 4.289727 2.972800 0.000000 10 H 3.869574 4.951147 5.015089 2.475838 0.000000 11 Cl 4.015205 4.867710 6.428109 4.867710 2.859767 12 H 2.149240 2.475838 5.015089 4.951147 4.285606 11 12 11 Cl 0.000000 12 H 2.859767 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208170 -1.369332 2 6 0 0.000000 -0.000000 -2.053506 3 6 0 -0.000000 -1.208170 -1.369332 4 6 0 -0.000000 -1.208040 0.021283 5 6 0 -0.000000 0.000000 0.704697 6 6 0 0.000000 1.208040 0.021283 7 1 0 0.000000 2.144864 0.561804 8 35 0 -0.000000 0.000000 2.620226 9 1 0 -0.000000 -2.144864 0.561804 10 1 0 -0.000000 -2.142803 -1.914034 11 17 0 0.000000 -0.000000 -3.807883 12 1 0 0.000000 2.142803 -1.914034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7050299 0.4372435 0.4061179 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.82804-101.56488 -62.48225 -56.30213 -56.29818 Alpha occ. eigenvalues -- -56.29808 -10.25311 -10.24747 -10.20627 -10.20624 Alpha occ. eigenvalues -- -10.20545 -10.20545 -9.47914 -8.70075 -7.24367 Alpha occ. eigenvalues -- -7.23407 -7.23372 -6.53191 -6.51925 -6.51900 Alpha occ. eigenvalues -- -2.64226 -2.63854 -2.63842 -2.62830 -2.62828 Alpha occ. eigenvalues -- -0.91476 -0.86869 -0.80905 -0.78450 -0.73063 Alpha occ. eigenvalues -- -0.64762 -0.61495 -0.53370 -0.50185 -0.48415 Alpha occ. eigenvalues -- -0.45801 -0.44115 -0.42208 -0.39002 -0.38093 Alpha occ. eigenvalues -- -0.36735 -0.32822 -0.31444 -0.30305 -0.28831 Alpha occ. eigenvalues -- -0.25432 Alpha virt. eigenvalues -- -0.04468 -0.04234 -0.02729 -0.00454 0.00533 Alpha virt. eigenvalues -- 0.01560 0.02008 0.04205 0.04376 0.04586 Alpha virt. eigenvalues -- 0.04981 0.05798 0.07309 0.07800 0.08227 Alpha virt. eigenvalues -- 0.08600 0.09808 0.10191 0.11896 0.12186 Alpha virt. eigenvalues -- 0.12287 0.13131 0.13798 0.14275 0.14392 Alpha virt. eigenvalues -- 0.15021 0.15189 0.17131 0.18432 0.18530 Alpha virt. eigenvalues -- 0.18973 0.19517 0.20079 0.21325 0.21599 Alpha virt. eigenvalues -- 0.22966 0.23853 0.23947 0.24634 0.25803 Alpha virt. eigenvalues -- 0.27262 0.27678 0.27996 0.28923 0.30942 Alpha virt. eigenvalues -- 0.32270 0.34091 0.37385 0.37688 0.39712 Alpha virt. eigenvalues -- 0.39927 0.42784 0.43062 0.43399 0.44252 Alpha virt. eigenvalues -- 0.45660 0.46506 0.46890 0.48204 0.48424 Alpha virt. eigenvalues -- 0.49254 0.51519 0.51611 0.52442 0.54570 Alpha virt. eigenvalues -- 0.54623 0.56746 0.58137 0.58811 0.59561 Alpha virt. eigenvalues -- 0.60473 0.62734 0.63037 0.63745 0.64000 Alpha virt. eigenvalues -- 0.66730 0.67977 0.69472 0.69985 0.73796 Alpha virt. eigenvalues -- 0.74583 0.75124 0.76231 0.76556 0.78944 Alpha virt. eigenvalues -- 0.80081 0.80905 0.81579 0.82580 0.83599 Alpha virt. eigenvalues -- 0.87793 0.88439 0.88976 0.92959 0.93478 Alpha virt. eigenvalues -- 0.96222 1.01960 1.03562 1.10290 1.10972 Alpha virt. eigenvalues -- 1.13835 1.16245 1.19216 1.21679 1.21790 Alpha virt. eigenvalues -- 1.22724 1.28165 1.28174 1.29953 1.30005 Alpha virt. eigenvalues -- 1.31312 1.32930 1.35621 1.46045 1.48672 Alpha virt. eigenvalues -- 1.49974 1.53144 1.55859 1.57311 1.58190 Alpha virt. eigenvalues -- 1.67815 1.73301 1.75432 1.75566 1.81047 Alpha virt. eigenvalues -- 1.81454 1.86396 1.90558 1.97350 1.97679 Alpha virt. eigenvalues -- 1.99311 2.07101 2.10759 2.14370 2.24261 Alpha virt. eigenvalues -- 2.25092 2.27850 2.33105 2.33415 2.35237 Alpha virt. eigenvalues -- 2.36971 2.41725 2.44853 2.48009 2.51628 Alpha virt. eigenvalues -- 2.52419 2.60366 2.61050 2.61289 2.70263 Alpha virt. eigenvalues -- 2.71985 2.74149 2.75573 2.78577 2.79461 Alpha virt. eigenvalues -- 2.82282 2.82463 2.83151 2.91577 2.92976 Alpha virt. eigenvalues -- 2.97598 3.02638 3.06605 3.09074 3.10261 Alpha virt. eigenvalues -- 3.19058 3.20082 3.24500 3.25735 3.26661 Alpha virt. eigenvalues -- 3.30261 3.31787 3.34101 3.36518 3.37246 Alpha virt. eigenvalues -- 3.43086 3.44437 3.47158 3.51661 3.54319 Alpha virt. eigenvalues -- 3.54601 3.56072 3.57288 3.57555 3.59200 Alpha virt. eigenvalues -- 3.63167 3.72391 3.73101 3.79340 3.79662 Alpha virt. eigenvalues -- 3.82759 3.85349 3.91683 3.91953 3.95585 Alpha virt. eigenvalues -- 3.97630 4.06980 4.38179 4.48938 4.56321 Alpha virt. eigenvalues -- 4.69730 4.79485 5.24620 6.18400 6.23062 Alpha virt. eigenvalues -- 6.23492 6.39361 6.40231 6.97365 7.55523 Alpha virt. eigenvalues -- 7.68422 7.85501 9.87976 23.54831 23.97152 Alpha virt. eigenvalues -- 23.97348 24.00986 24.03173 24.09693 25.86576 Alpha virt. eigenvalues -- 26.25606 27.32937 48.10233 215.87896 289.76301 Alpha virt. eigenvalues -- 289.89502 290.086091020.94034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.170729 -0.979126 -4.443741 -1.433839 0.261000 0.278309 2 C -0.979126 10.330796 -0.979126 -0.495587 -1.673597 -0.495587 3 C -4.443741 -0.979126 12.170729 0.278309 0.261000 -1.433839 4 C -1.433839 -0.495587 0.278309 7.597122 0.159886 -0.210865 5 C 0.261000 -1.673597 0.261000 0.159886 6.480319 0.159886 6 C 0.278309 -0.495587 -1.433839 -0.210865 0.159886 7.597122 7 H -0.073130 0.050366 -0.004238 -0.001346 -0.104746 0.472273 8 Br 0.066158 0.024961 0.066158 0.086161 -0.190268 0.086161 9 H -0.004238 0.050366 -0.073130 0.472273 -0.104746 -0.001346 10 H 0.018164 -0.038857 0.379529 -0.039891 0.018003 0.001049 11 Cl 0.395109 -0.976341 0.395109 0.081043 0.059854 0.081043 12 H 0.379529 -0.038857 0.018164 0.001049 0.018003 -0.039891 7 8 9 10 11 12 1 C -0.073130 0.066158 -0.004238 0.018164 0.395109 0.379529 2 C 0.050366 0.024961 0.050366 -0.038857 -0.976341 -0.038857 3 C -0.004238 0.066158 -0.073130 0.379529 0.395109 0.018164 4 C -0.001346 0.086161 0.472273 -0.039891 0.081043 0.001049 5 C -0.104746 -0.190268 -0.104746 0.018003 0.059854 0.018003 6 C 0.472273 0.086161 -0.001346 0.001049 0.081043 -0.039891 7 H 0.551958 -0.005423 -0.000024 0.000047 -0.000823 -0.004856 8 Br -0.005423 34.928075 -0.005423 -0.000625 -0.000586 -0.000625 9 H -0.000024 -0.005423 0.551958 -0.004856 -0.000823 0.000047 10 H 0.000047 -0.000625 -0.004856 0.552782 -0.007141 -0.000124 11 Cl -0.000823 -0.000586 -0.000823 -0.007141 17.027207 -0.007141 12 H -0.004856 -0.000625 0.000047 -0.000124 -0.007141 0.552782 Mulliken charges: 1 1 C -0.634926 2 C 1.220590 3 C -0.634926 4 C -0.494316 5 C 0.655407 6 C -0.494316 7 H 0.119942 8 Br -0.054723 9 H 0.119942 10 H 0.121920 11 Cl -0.046511 12 H 0.121920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.513007 2 C 1.220590 3 C -0.513007 4 C -0.374374 5 C 0.655407 6 C -0.374374 8 Br -0.054723 11 Cl -0.046511 Electronic spatial extent (au): = 2287.3523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0196 Tot= 0.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0141 YY= -59.2429 ZZ= -71.4169 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4561 YY= 7.3151 ZZ= -4.8590 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 86.3881 XYY= -0.0000 XXY= 0.0000 XXZ= 24.7149 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.2653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.4550 YYYY= -294.2959 ZZZZ= -2225.5799 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -74.9257 XXZZ= -401.1428 YYZZ= -423.8639 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.863618502430D+02 E-N=-8.955614810482D+03 KE= 3.260586434592D+03 Symmetry A1 KE= 2.374225958655D+03 Symmetry A2 KE= 4.529916483542D+01 Symmetry B1 KE= 3.833894065734D+02 Symmetry B2 KE= 4.576719045282D+02 B after Tr= 0.010148 0.000000 -0.005859 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 Br,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 Cl,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.38844139 B2=1.38844139 B3=1.39061502 B4=1.38795378 B5=1.39061502 B6=1.08157327 B7=1.91552828 B8=1.08157327 B9=1.08177555 B10=1.75437707 B11=1.08177555 A1=120.9551626 A2=119.51705545 A3=119.5031324 A4=119.51705545 A5=119.9783536 A6=119.49776916 A7=120.518514 A8=120.23891874 A9=119.5224187 A10=120.24402581 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H4Br1Cl1\BESSELMAN\25 -Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4Cl Br UW-Bootcamp 1-bromo-4-chlorobenzene\\0,1\C,0.0273225913,0.,0.013650 4463\C,0.0388956246,0.,1.4020436007\C,1.2354928501,0.,2.1062627187\C,2 .4397356939,0.,1.4108424809\C,2.4275696273,0.,0.0229420222\C,1.2316956 055,0.,-0.6815443299\H,1.2313882281,0.,-1.7631175584\Br,4.086465777,0. ,-0.9348221164\H,3.3762518972,0.,1.9518952917\H,1.2310832073,0.,3.1880 292771\Cl,-1.4804394888,0.,2.2792321374\H,-0.9117195506,0.,-0.52341397 02\\Version=ES64L-G16RevC.01\State=1-A1\HF=-3265.4803688\RMSD=4.682e-0 9\RMSF=9.366e-05\Dipole=-0.0066769,0.,0.0038549\Quadrupole=-1.3497393, -1.8260684,3.1758077,0.,3.9192386,0.\PG=C02V [C2(Cl1C1C1Br1),SGV(C4H4) ]\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 19 minutes 44.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.1 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:22:22 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672907/Gau-10089.chk" -------------------------------------------- C6H4ClBr UW-Bootcamp 1-bromo-4-chlorobenzene -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0273225913,0.,0.0136504463 C,0,0.0388956246,0.,1.4020436007 C,0,1.2354928501,0.,2.1062627187 C,0,2.4397356939,0.,1.4108424809 C,0,2.4275696273,0.,0.0229420222 C,0,1.2316956055,0.,-0.6815443299 H,0,1.2313882281,0.,-1.7631175584 Br,0,4.086465777,0.,-0.9348221164 H,0,3.3762518972,0.,1.9518952917 H,0,1.2310832073,0.,3.1880292771 Cl,0,-1.4804394888,0.,2.2792321374 H,0,-0.9117195506,0.,-0.5234139702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0818 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.7544 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0818 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.9155 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5171 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.244 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.2389 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9552 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.5224 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.5224 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5171 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.244 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.2389 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5031 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.9784 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5185 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.0045 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.4978 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.4978 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5031 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.9784 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.5185 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027323 -0.000000 0.013650 2 6 0 0.038896 -0.000000 1.402044 3 6 0 1.235493 -0.000000 2.106263 4 6 0 2.439736 0.000000 1.410842 5 6 0 2.427570 0.000000 0.022942 6 6 0 1.231696 -0.000000 -0.681544 7 1 0 1.231388 0.000000 -1.763118 8 35 0 4.086466 0.000000 -0.934822 9 1 0 3.376252 0.000000 1.951895 10 1 0 1.231083 -0.000000 3.188029 11 17 0 -1.480439 -0.000000 2.279232 12 1 0 -0.911720 -0.000000 -0.523414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388441 0.000000 3 C 2.416341 1.388441 0.000000 4 C 2.787810 2.400856 1.390615 0.000000 5 C 2.400265 2.758203 2.400265 1.387954 0.000000 6 C 1.390615 2.400856 2.787810 2.416080 1.387954 7 H 2.146317 3.382349 3.869382 3.396193 2.149618 8 Br 4.168482 4.673731 4.168482 2.865984 1.915528 9 H 3.869382 3.382349 2.146317 1.081573 2.149618 10 H 3.394955 2.147337 1.081776 2.149240 3.383690 11 Cl 2.721435 1.754377 2.721435 4.015205 4.512580 12 H 1.081776 2.147337 3.394955 3.869574 3.383690 6 7 8 9 10 6 C 0.000000 7 H 1.081573 0.000000 8 Br 2.865984 2.972800 0.000000 9 H 3.396193 4.289727 2.972800 0.000000 10 H 3.869574 4.951147 5.015089 2.475838 0.000000 11 Cl 4.015205 4.867710 6.428109 4.867710 2.859767 12 H 2.149240 2.475838 5.015089 4.951147 4.285606 11 12 11 Cl 0.000000 12 H 2.859767 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208170 -1.369332 2 6 0 0.000000 -0.000000 -2.053506 3 6 0 -0.000000 -1.208170 -1.369332 4 6 0 0.000000 -1.208040 0.021283 5 6 0 -0.000000 0.000000 0.704697 6 6 0 0.000000 1.208040 0.021283 7 1 0 -0.000000 2.144864 0.561804 8 35 0 -0.000000 0.000000 2.620226 9 1 0 -0.000000 -2.144864 0.561804 10 1 0 0.000000 -2.142803 -1.914034 11 17 0 0.000000 -0.000000 -3.807883 12 1 0 0.000000 2.142803 -1.914034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7050299 0.4372435 0.4061179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 586.3618502430 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.64D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/672907/Gau-10089.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3265.48036879 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 274 NOA= 46 NOB= 46 NVA= 228 NVB= 228 **** Warning!!: The largest alpha MO coefficient is 0.15738034D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.88D-14 3.70D-09 XBig12= 1.82D+02 8.76D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.88D-14 3.70D-09 XBig12= 3.81D+01 1.48D+00. 27 vectors produced by pass 2 Test12= 3.88D-14 3.70D-09 XBig12= 5.72D-01 1.49D-01. 27 vectors produced by pass 3 Test12= 3.88D-14 3.70D-09 XBig12= 1.40D-02 2.09D-02. 27 vectors produced by pass 4 Test12= 3.88D-14 3.70D-09 XBig12= 1.80D-04 2.11D-03. 27 vectors produced by pass 5 Test12= 3.88D-14 3.70D-09 XBig12= 7.85D-07 1.25D-04. 23 vectors produced by pass 6 Test12= 3.88D-14 3.70D-09 XBig12= 1.39D-09 4.42D-06. 3 vectors produced by pass 7 Test12= 3.88D-14 3.70D-09 XBig12= 2.25D-12 1.73D-07. 1 vectors produced by pass 8 Test12= 3.88D-14 3.70D-09 XBig12= 4.31D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 189 with 27 vectors. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.82804-101.56488 -62.48225 -56.30213 -56.29818 Alpha occ. eigenvalues -- -56.29808 -10.25311 -10.24747 -10.20627 -10.20624 Alpha occ. eigenvalues -- -10.20545 -10.20545 -9.47914 -8.70075 -7.24367 Alpha occ. eigenvalues -- -7.23407 -7.23372 -6.53191 -6.51925 -6.51900 Alpha occ. eigenvalues -- -2.64226 -2.63854 -2.63842 -2.62830 -2.62828 Alpha occ. eigenvalues -- -0.91476 -0.86869 -0.80905 -0.78450 -0.73063 Alpha occ. eigenvalues -- -0.64762 -0.61495 -0.53370 -0.50185 -0.48415 Alpha occ. eigenvalues -- -0.45801 -0.44115 -0.42208 -0.39002 -0.38093 Alpha occ. eigenvalues -- -0.36735 -0.32822 -0.31444 -0.30305 -0.28831 Alpha occ. eigenvalues -- -0.25432 Alpha virt. eigenvalues -- -0.04468 -0.04234 -0.02729 -0.00454 0.00533 Alpha virt. eigenvalues -- 0.01560 0.02008 0.04205 0.04376 0.04586 Alpha virt. eigenvalues -- 0.04981 0.05798 0.07309 0.07800 0.08227 Alpha virt. eigenvalues -- 0.08600 0.09808 0.10191 0.11896 0.12186 Alpha virt. eigenvalues -- 0.12287 0.13131 0.13798 0.14275 0.14392 Alpha virt. eigenvalues -- 0.15021 0.15189 0.17131 0.18432 0.18530 Alpha virt. eigenvalues -- 0.18973 0.19517 0.20079 0.21325 0.21599 Alpha virt. eigenvalues -- 0.22966 0.23853 0.23947 0.24634 0.25803 Alpha virt. eigenvalues -- 0.27262 0.27678 0.27996 0.28923 0.30942 Alpha virt. eigenvalues -- 0.32270 0.34091 0.37385 0.37688 0.39712 Alpha virt. eigenvalues -- 0.39927 0.42784 0.43062 0.43399 0.44252 Alpha virt. eigenvalues -- 0.45660 0.46506 0.46890 0.48204 0.48424 Alpha virt. eigenvalues -- 0.49254 0.51519 0.51611 0.52442 0.54570 Alpha virt. eigenvalues -- 0.54623 0.56746 0.58137 0.58811 0.59561 Alpha virt. eigenvalues -- 0.60473 0.62734 0.63037 0.63745 0.64000 Alpha virt. eigenvalues -- 0.66730 0.67977 0.69472 0.69985 0.73796 Alpha virt. eigenvalues -- 0.74583 0.75124 0.76231 0.76556 0.78944 Alpha virt. eigenvalues -- 0.80081 0.80905 0.81579 0.82580 0.83599 Alpha virt. eigenvalues -- 0.87793 0.88439 0.88976 0.92959 0.93478 Alpha virt. eigenvalues -- 0.96222 1.01960 1.03562 1.10290 1.10972 Alpha virt. eigenvalues -- 1.13835 1.16245 1.19216 1.21679 1.21790 Alpha virt. eigenvalues -- 1.22724 1.28165 1.28174 1.29953 1.30005 Alpha virt. eigenvalues -- 1.31312 1.32930 1.35621 1.46045 1.48672 Alpha virt. eigenvalues -- 1.49974 1.53144 1.55859 1.57311 1.58190 Alpha virt. eigenvalues -- 1.67815 1.73301 1.75432 1.75566 1.81047 Alpha virt. eigenvalues -- 1.81454 1.86396 1.90558 1.97350 1.97679 Alpha virt. eigenvalues -- 1.99311 2.07101 2.10759 2.14370 2.24261 Alpha virt. eigenvalues -- 2.25092 2.27850 2.33105 2.33415 2.35237 Alpha virt. eigenvalues -- 2.36971 2.41725 2.44853 2.48009 2.51628 Alpha virt. eigenvalues -- 2.52419 2.60366 2.61050 2.61289 2.70263 Alpha virt. eigenvalues -- 2.71985 2.74149 2.75573 2.78577 2.79461 Alpha virt. eigenvalues -- 2.82282 2.82463 2.83151 2.91577 2.92976 Alpha virt. eigenvalues -- 2.97598 3.02638 3.06605 3.09074 3.10261 Alpha virt. eigenvalues -- 3.19058 3.20082 3.24500 3.25735 3.26661 Alpha virt. eigenvalues -- 3.30261 3.31787 3.34101 3.36518 3.37246 Alpha virt. eigenvalues -- 3.43086 3.44437 3.47158 3.51661 3.54319 Alpha virt. eigenvalues -- 3.54601 3.56072 3.57288 3.57555 3.59200 Alpha virt. eigenvalues -- 3.63167 3.72391 3.73101 3.79340 3.79662 Alpha virt. eigenvalues -- 3.82759 3.85349 3.91683 3.91953 3.95585 Alpha virt. eigenvalues -- 3.97630 4.06980 4.38179 4.48938 4.56321 Alpha virt. eigenvalues -- 4.69730 4.79485 5.24620 6.18400 6.23062 Alpha virt. eigenvalues -- 6.23492 6.39361 6.40231 6.97365 7.55523 Alpha virt. eigenvalues -- 7.68422 7.85501 9.87976 23.54831 23.97152 Alpha virt. eigenvalues -- 23.97348 24.00986 24.03173 24.09693 25.86576 Alpha virt. eigenvalues -- 26.25606 27.32937 48.10233 215.87896 289.76301 Alpha virt. eigenvalues -- 289.89502 290.086091020.94034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.170729 -0.979126 -4.443740 -1.433839 0.261000 0.278309 2 C -0.979126 10.330796 -0.979126 -0.495587 -1.673597 -0.495587 3 C -4.443740 -0.979126 12.170729 0.278309 0.261000 -1.433839 4 C -1.433839 -0.495587 0.278309 7.597122 0.159886 -0.210865 5 C 0.261000 -1.673597 0.261000 0.159886 6.480318 0.159886 6 C 0.278309 -0.495587 -1.433839 -0.210865 0.159886 7.597122 7 H -0.073130 0.050366 -0.004238 -0.001346 -0.104746 0.472273 8 Br 0.066158 0.024961 0.066158 0.086161 -0.190268 0.086161 9 H -0.004238 0.050366 -0.073130 0.472273 -0.104746 -0.001346 10 H 0.018164 -0.038857 0.379529 -0.039891 0.018003 0.001049 11 Cl 0.395109 -0.976341 0.395109 0.081043 0.059854 0.081043 12 H 0.379529 -0.038857 0.018164 0.001049 0.018003 -0.039891 7 8 9 10 11 12 1 C -0.073130 0.066158 -0.004238 0.018164 0.395109 0.379529 2 C 0.050366 0.024961 0.050366 -0.038857 -0.976341 -0.038857 3 C -0.004238 0.066158 -0.073130 0.379529 0.395109 0.018164 4 C -0.001346 0.086161 0.472273 -0.039891 0.081043 0.001049 5 C -0.104746 -0.190268 -0.104746 0.018003 0.059854 0.018003 6 C 0.472273 0.086161 -0.001346 0.001049 0.081043 -0.039891 7 H 0.551958 -0.005423 -0.000024 0.000047 -0.000823 -0.004856 8 Br -0.005423 34.928075 -0.005423 -0.000625 -0.000586 -0.000625 9 H -0.000024 -0.005423 0.551958 -0.004856 -0.000823 0.000047 10 H 0.000047 -0.000625 -0.004856 0.552782 -0.007141 -0.000124 11 Cl -0.000823 -0.000586 -0.000823 -0.007141 17.027207 -0.007141 12 H -0.004856 -0.000625 0.000047 -0.000124 -0.007141 0.552782 Mulliken charges: 1 1 C -0.634926 2 C 1.220590 3 C -0.634926 4 C -0.494316 5 C 0.655407 6 C -0.494316 7 H 0.119942 8 Br -0.054723 9 H 0.119942 10 H 0.121920 11 Cl -0.046511 12 H 0.121920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.513007 2 C 1.220590 3 C -0.513007 4 C -0.374374 5 C 0.655407 6 C -0.374374 8 Br -0.054723 11 Cl -0.046511 APT charges: 1 1 C -0.103049 2 C 0.420729 3 C -0.103049 4 C -0.110038 5 C 0.353674 6 C -0.110038 7 H 0.062447 8 Br -0.249836 9 H 0.062447 10 H 0.059079 11 Cl -0.341446 12 H 0.059079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043970 2 C 0.420729 3 C -0.043970 4 C -0.047591 5 C 0.353674 6 C -0.047591 8 Br -0.249836 11 Cl -0.341446 Electronic spatial extent (au): = 2287.3523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0196 Tot= 0.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0141 YY= -59.2429 ZZ= -71.4169 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4561 YY= 7.3151 ZZ= -4.8590 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 86.3881 XYY= -0.0000 XXY= 0.0000 XXZ= 24.7149 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.2653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.4550 YYYY= -294.2959 ZZZZ= -2225.5799 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -74.9257 XXZZ= -401.1428 YYZZ= -423.8639 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.863618502430D+02 E-N=-8.955614808827D+03 KE= 3.260586434154D+03 Symmetry A1 KE= 2.374225958465D+03 Symmetry A2 KE= 4.529916477759D+01 Symmetry B1 KE= 3.833894064531D+02 Symmetry B2 KE= 4.576719044590D+02 Exact polarizability: 61.504 0.000 96.253 0.000 0.000 158.380 Approx polarizability: 99.319 0.000 168.006 -0.000 -0.000 230.866 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0080 0.0098 0.0120 1.6214 2.7200 8.2321 Low frequencies --- 88.6113 188.1842 259.6813 Diagonal vibrational polarizability: 5.0507609 0.6001813 8.1552576 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A1 Frequencies -- 88.6113 188.1842 259.6813 Red. masses -- 11.2774 10.7154 29.0169 Frc consts -- 0.0522 0.2236 1.1529 IR Inten -- 0.3128 0.4552 0.1255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.00 0.00 -0.00 -0.24 0.08 -0.00 -0.07 -0.23 2 6 -0.17 0.00 -0.00 -0.00 -0.19 0.00 -0.00 -0.00 -0.38 3 6 -0.29 0.00 -0.00 -0.00 -0.24 -0.08 -0.00 0.07 -0.23 4 6 -0.34 0.00 -0.00 -0.00 -0.33 -0.05 0.00 0.07 -0.16 5 6 -0.28 0.00 0.00 -0.00 -0.34 -0.00 0.00 -0.00 0.03 6 6 -0.34 0.00 0.00 -0.00 -0.33 0.05 0.00 -0.07 -0.16 7 1 -0.35 0.00 0.00 0.00 -0.36 0.10 0.00 0.01 -0.29 8 35 0.14 -0.00 0.00 0.00 0.15 -0.00 -0.00 0.00 0.43 9 1 -0.35 0.00 -0.00 -0.00 -0.36 -0.10 0.00 -0.01 -0.29 10 1 -0.25 0.00 -0.00 0.00 -0.22 -0.13 -0.00 0.00 -0.11 11 17 0.30 -0.00 -0.00 0.00 0.27 0.00 0.00 0.00 -0.55 12 1 -0.25 0.00 0.00 -0.00 -0.22 0.13 -0.00 -0.00 -0.11 4 5 6 B1 B2 A2 Frequencies -- 281.6587 337.7924 420.8699 Red. masses -- 7.2203 4.8242 2.9371 Frc consts -- 0.3375 0.3243 0.3065 IR Inten -- 0.1279 0.1082 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.00 0.00 0.00 0.17 0.15 0.21 -0.00 0.00 2 6 -0.37 0.00 0.00 0.00 0.24 -0.00 -0.00 0.00 0.00 3 6 -0.25 0.00 0.00 0.00 0.17 -0.15 -0.21 0.00 0.00 4 6 0.21 -0.00 0.00 -0.00 -0.12 -0.15 0.21 -0.00 0.00 5 6 0.40 -0.00 -0.00 -0.00 -0.20 -0.00 -0.00 -0.00 0.00 6 6 0.21 0.00 0.00 -0.00 -0.12 0.15 -0.21 -0.00 0.00 7 1 0.31 -0.00 0.00 -0.00 -0.23 0.33 -0.46 -0.00 0.00 8 35 -0.04 0.00 -0.00 0.00 0.04 0.00 0.00 0.00 -0.00 9 1 0.31 -0.00 0.00 -0.00 -0.23 -0.33 0.46 -0.00 -0.00 10 1 -0.37 0.00 -0.00 0.00 0.28 -0.33 -0.45 0.00 0.00 11 17 0.11 -0.00 0.00 -0.00 -0.14 0.00 0.00 -0.00 -0.00 12 1 -0.37 0.00 0.00 0.00 0.28 0.33 0.45 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 491.7279 496.6126 641.2181 Red. masses -- 9.8204 2.8136 7.1386 Frc consts -- 1.3990 0.4088 1.7293 IR Inten -- 27.2149 18.1597 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.27 -0.06 0.00 -0.00 -0.00 0.21 -0.29 2 6 -0.00 -0.00 -0.08 0.26 -0.00 -0.00 -0.00 0.13 -0.00 3 6 -0.00 -0.05 -0.27 -0.06 0.00 -0.00 -0.00 0.21 0.29 4 6 0.00 -0.04 -0.29 -0.09 -0.00 -0.00 0.00 -0.22 0.29 5 6 -0.00 0.00 -0.27 0.27 -0.00 -0.00 -0.00 -0.13 0.00 6 6 -0.00 0.04 -0.29 -0.09 -0.00 -0.00 0.00 -0.22 -0.29 7 1 -0.00 0.03 -0.29 -0.47 -0.00 0.00 0.00 -0.28 -0.18 8 35 0.00 -0.00 0.10 -0.01 0.00 0.00 -0.00 -0.01 0.00 9 1 0.00 -0.03 -0.29 -0.47 -0.00 -0.00 0.00 -0.28 0.18 10 1 -0.00 0.02 -0.39 -0.44 0.00 -0.00 -0.00 0.28 0.18 11 17 0.00 0.00 0.32 -0.02 0.00 0.00 0.00 0.03 -0.00 12 1 0.00 -0.02 -0.39 -0.44 -0.00 -0.00 0.00 0.28 -0.18 10 11 12 B1 A1 A2 Frequencies -- 718.9392 742.0752 828.8753 Red. masses -- 3.5076 7.3279 1.2466 Frc consts -- 1.0682 2.3775 0.5046 IR Inten -- 0.1586 0.3064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 0.00 0.00 -0.29 -0.02 0.08 -0.00 -0.00 2 6 0.26 -0.00 -0.00 -0.00 -0.00 -0.30 0.00 0.00 0.00 3 6 -0.15 0.00 -0.00 0.00 0.29 -0.02 -0.08 0.00 0.00 4 6 0.16 0.00 -0.00 -0.00 0.30 -0.04 -0.07 -0.00 0.00 5 6 -0.25 -0.00 0.00 0.00 0.00 0.31 0.00 -0.00 0.00 6 6 0.16 -0.00 0.00 -0.00 -0.30 -0.04 0.07 -0.00 -0.00 7 1 0.36 -0.00 -0.00 0.00 -0.12 -0.35 -0.48 0.00 -0.00 8 35 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.00 9 1 0.36 0.00 -0.00 -0.00 0.12 -0.35 0.48 0.00 -0.00 10 1 -0.50 0.00 0.00 0.00 0.13 0.26 0.51 0.00 -0.00 11 17 -0.01 0.00 0.00 -0.00 -0.00 0.10 0.00 -0.00 0.00 12 1 -0.50 -0.00 0.00 0.00 -0.13 0.26 -0.51 -0.00 -0.00 13 14 15 B1 B1 A2 Frequencies -- 837.4806 964.9919 974.0310 Red. masses -- 1.5057 1.3706 1.3604 Frc consts -- 0.6222 0.7520 0.7605 IR Inten -- 50.6393 0.0836 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.09 -0.00 0.00 0.09 -0.00 0.00 2 6 0.11 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 -0.00 -0.00 0.09 0.00 0.00 -0.09 0.00 0.00 4 6 -0.08 0.00 0.00 -0.09 0.00 -0.00 0.09 -0.00 0.00 5 6 0.08 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.08 -0.00 0.00 -0.09 -0.00 -0.00 -0.09 0.00 -0.00 7 1 0.51 -0.00 0.00 0.49 -0.00 -0.00 0.50 0.00 -0.00 8 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.51 0.00 0.00 0.49 0.00 -0.00 -0.50 -0.00 -0.00 10 1 0.47 -0.00 -0.00 -0.49 0.00 0.00 0.48 0.00 -0.00 11 17 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.47 0.00 0.00 -0.49 -0.00 0.00 -0.48 -0.00 -0.00 16 17 18 A1 A1 A1 Frequencies -- 1028.3809 1083.1472 1100.8479 Red. masses -- 5.3717 3.6717 2.8066 Frc consts -- 3.3471 2.5380 2.0039 IR Inten -- 72.8647 15.2626 78.9727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 -0.10 0.00 0.06 -0.11 -0.00 -0.10 0.01 2 6 -0.00 0.00 0.16 0.00 -0.00 -0.09 -0.00 0.00 0.34 3 6 -0.00 -0.29 -0.10 0.00 -0.06 -0.11 0.00 0.10 0.01 4 6 0.00 0.24 -0.07 -0.00 -0.17 0.06 -0.00 0.04 -0.09 5 6 -0.00 0.00 0.23 0.00 0.00 0.36 0.00 -0.00 0.05 6 6 -0.00 -0.24 -0.07 -0.00 0.17 0.06 0.00 -0.04 -0.09 7 1 0.00 -0.34 0.11 0.00 0.39 -0.27 -0.00 0.12 -0.38 8 35 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 9 1 -0.00 0.34 0.11 0.00 -0.39 -0.27 0.00 -0.12 -0.38 10 1 0.00 -0.41 0.09 -0.00 0.08 -0.39 -0.00 0.34 -0.38 11 17 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.04 12 1 -0.00 0.41 0.09 -0.00 -0.08 -0.39 0.00 -0.34 -0.38 19 20 21 B2 A1 B2 Frequencies -- 1126.8513 1201.5901 1297.0954 Red. masses -- 1.3727 1.1469 11.6329 Frc consts -- 1.0270 0.9756 11.5314 IR Inten -- 4.8181 0.0360 0.5096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 -0.00 -0.02 -0.05 -0.00 -0.23 -0.25 2 6 -0.00 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.49 -0.00 3 6 0.00 0.03 0.08 0.00 0.02 -0.05 -0.00 -0.23 0.25 4 6 -0.00 0.03 -0.08 0.00 0.03 0.05 -0.00 -0.24 -0.26 5 6 -0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.49 -0.00 6 6 -0.00 0.03 0.08 0.00 -0.03 0.05 -0.00 -0.24 0.26 7 1 0.00 -0.17 0.45 -0.00 -0.25 0.44 -0.00 -0.06 -0.07 8 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.17 -0.45 -0.00 0.25 0.44 0.00 -0.06 0.07 10 1 0.00 -0.18 0.47 -0.00 0.24 -0.42 0.00 -0.08 -0.03 11 17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.18 -0.47 0.00 -0.24 -0.42 0.00 -0.08 0.03 22 23 24 B2 B2 A1 Frequencies -- 1324.4412 1418.1867 1509.4621 Red. masses -- 1.2622 2.6800 2.1071 Frc consts -- 1.3045 3.1758 2.8287 IR Inten -- 0.0943 8.5589 93.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.00 -0.03 0.17 -0.00 -0.10 -0.08 2 6 -0.00 -0.10 -0.00 0.00 0.14 -0.00 -0.00 0.00 0.11 3 6 0.00 -0.01 0.03 -0.00 -0.03 -0.17 0.00 0.10 -0.08 4 6 -0.00 0.01 0.03 -0.00 -0.04 0.16 -0.00 -0.11 -0.09 5 6 0.00 0.10 -0.00 -0.00 0.14 0.00 0.00 -0.00 0.11 6 6 0.00 0.01 -0.03 0.00 -0.04 -0.16 0.00 0.11 -0.09 7 1 -0.00 -0.26 0.43 -0.00 -0.33 0.32 0.00 -0.19 0.45 8 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.26 -0.43 0.00 -0.33 -0.32 -0.00 0.19 0.45 10 1 -0.00 0.25 -0.42 -0.00 -0.33 0.32 0.00 -0.18 0.43 11 17 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 12 1 -0.00 0.25 0.42 0.00 -0.33 -0.32 0.00 0.18 0.43 25 26 27 B2 A1 A1 Frequencies -- 1606.6327 1607.2814 3192.2143 Red. masses -- 6.9997 5.5026 1.0889 Frc consts -- 10.6455 8.3754 6.5377 IR Inten -- 0.0320 0.0329 0.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.24 -0.11 0.00 0.08 0.29 -0.00 0.04 -0.02 2 6 0.00 0.37 0.00 0.00 0.00 -0.16 -0.00 0.00 -0.00 3 6 -0.00 -0.24 0.11 -0.00 -0.08 0.29 -0.00 -0.04 -0.02 4 6 0.00 0.23 0.11 -0.00 -0.07 -0.29 -0.00 0.04 -0.02 5 6 -0.00 -0.36 -0.00 -0.00 -0.00 0.15 -0.00 -0.00 -0.00 6 6 0.00 0.23 -0.11 0.00 0.07 -0.29 -0.00 -0.04 -0.02 7 1 0.00 -0.00 0.34 -0.00 -0.25 0.27 0.00 0.41 0.24 8 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.34 0.00 0.25 0.27 0.00 -0.41 0.24 10 1 -0.00 -0.00 -0.33 0.00 0.27 -0.29 0.00 0.45 0.26 11 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.33 -0.00 -0.27 -0.29 0.00 -0.45 0.26 28 29 30 B2 B2 A1 Frequencies -- 3193.2425 3204.9437 3206.5493 Red. masses -- 1.0887 1.0945 1.0954 Frc consts -- 6.5407 6.6241 6.6362 IR Inten -- 0.0136 0.8319 0.0799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.00 -0.04 0.02 0.00 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 -0.00 0.04 0.02 4 6 -0.00 0.04 -0.02 0.00 -0.04 0.02 -0.00 0.04 -0.02 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.04 0.02 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 7 1 -0.00 -0.41 -0.24 0.00 0.45 0.26 0.00 0.45 0.26 8 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.41 0.24 -0.00 0.45 -0.26 0.00 -0.45 0.26 10 1 0.00 0.45 0.26 0.00 0.41 0.24 -0.00 -0.41 -0.24 11 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 0.45 -0.26 -0.00 0.41 -0.24 -0.00 0.41 -0.24 ------------------- - 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 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 189.91849 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 316.342111 4127.542473 4443.884584 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) 0.27380 0.02098 0.01949 Rotational constants (GHZ): 5.70503 0.43724 0.40612 Zero-point vibrational energy 211581.2 (Joules/Mol) 50.56912 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.49 270.76 373.62 405.24 486.01 (Kelvin) 605.54 707.49 714.51 922.57 1034.39 1067.68 1192.57 1204.95 1388.41 1401.41 1479.61 1558.41 1583.87 1621.29 1728.82 1866.23 1905.58 2040.45 2171.78 2311.59 2312.52 4592.88 4594.36 4611.20 4613.51 Zero-point correction= 0.080587 (Hartree/Particle) Thermal correction to Energy= 0.087519 Thermal correction to Enthalpy= 0.088463 Thermal correction to Gibbs Free Energy= 0.048133 Sum of electronic and zero-point Energies= -3265.399782 Sum of electronic and thermal Energies= -3265.392850 Sum of electronic and thermal Enthalpies= -3265.391905 Sum of electronic and thermal Free Energies= -3265.432236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.919 25.232 84.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.630 Rotational 0.889 2.981 28.763 Vibrational 53.142 19.271 14.489 Vibration 1 0.601 1.957 3.690 Vibration 2 0.633 1.856 2.246 Vibration 3 0.668 1.746 1.664 Vibration 4 0.681 1.708 1.524 Vibration 5 0.718 1.600 1.223 Vibration 6 0.783 1.425 0.889 Vibration 7 0.847 1.268 0.679 Vibration 8 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.725061D-22 -22.139626 -50.978372 Total V=0 0.846839D+15 14.927801 34.372532 Vib (Bot) 0.163474D-35 -35.786552 -82.401580 Vib (Bot) 1 0.232086D+01 0.365648 0.841937 Vib (Bot) 2 0.106423D+01 0.027036 0.062253 Vib (Bot) 3 0.748078D+00 -0.126053 -0.290248 Vib (Bot) 4 0.682006D+00 -0.166212 -0.382717 Vib (Bot) 5 0.550466D+00 -0.259270 -0.596990 Vib (Bot) 6 0.416928D+00 -0.379939 -0.874842 Vib (Bot) 7 0.336681D+00 -0.472781 -1.088619 Vib (Bot) 8 0.331941D+00 -0.478939 -1.102797 Vib (V=0) 0.190930D+02 1.280875 2.949323 Vib (V=0) 1 0.287411D+01 0.458503 1.055742 Vib (V=0) 2 0.167584D+01 0.224231 0.516312 Vib (V=0) 3 0.139979D+01 0.146063 0.336322 Vib (V=0) 4 0.134565D+01 0.128934 0.296881 Vib (V=0) 5 0.124365D+01 0.094698 0.218049 Vib (V=0) 6 0.115102D+01 0.061083 0.140650 Vib (V=0) 7 0.110279D+01 0.042492 0.097842 Vib (V=0) 8 0.110015D+01 0.041454 0.095450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102874D+09 8.012305 18.449013 Rotational 0.431143D+06 5.634621 12.974195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073758 -0.000000000 0.000137272 2 6 0.000369796 0.000000000 -0.000213502 3 6 -0.000155760 -0.000000000 -0.000004759 4 6 0.000073781 0.000000000 -0.000054933 5 6 -0.000181222 -0.000000000 0.000104629 6 6 0.000084463 0.000000000 -0.000036429 7 1 0.000006330 -0.000000000 0.000051758 8 35 0.000030344 0.000000000 -0.000017519 9 1 -0.000041658 -0.000000000 -0.000031361 10 1 -0.000016038 0.000000000 -0.000023853 11 17 -0.000108917 -0.000000000 0.000062883 12 1 0.000012638 0.000000000 0.000025816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369796 RMS 0.000093652 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173361 RMS 0.000049241 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 --- 0.01624 0.01704 0.01817 0.02149 0.02537 Eigenvalues --- 0.02647 0.02773 0.02924 0.03197 0.11032 Eigenvalues --- 0.11336 0.11704 0.12458 0.14814 0.16271 Eigenvalues --- 0.17286 0.18090 0.19635 0.22871 0.26147 Eigenvalues --- 0.28511 0.35877 0.36150 0.36183 0.36228 Eigenvalues --- 0.41214 0.41617 0.45965 0.46053 0.50691 Angle between quadratic step and forces= 28.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020197 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.18D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62377 -0.00017 0.00000 -0.00044 -0.00044 2.62333 R2 2.62788 -0.00002 0.00000 0.00005 0.00005 2.62793 R3 2.04426 -0.00002 0.00000 -0.00008 -0.00008 2.04418 R4 2.62377 -0.00017 0.00000 -0.00044 -0.00044 2.62333 R5 3.31529 0.00013 0.00000 0.00085 0.00085 3.31614 R6 2.62788 -0.00002 0.00000 0.00005 0.00005 2.62793 R7 2.04426 -0.00002 0.00000 -0.00008 -0.00008 2.04418 R8 2.62285 -0.00009 0.00000 -0.00021 -0.00021 2.62264 R9 2.04388 -0.00005 0.00000 -0.00015 -0.00015 2.04372 R10 2.62285 -0.00009 0.00000 -0.00021 -0.00021 2.62264 R11 3.61982 0.00004 0.00000 0.00037 0.00037 3.62019 R12 2.04388 -0.00005 0.00000 -0.00015 -0.00015 2.04372 A1 2.08597 -0.00004 0.00000 -0.00030 -0.00030 2.08566 A2 2.09865 0.00000 0.00000 0.00002 0.00002 2.09867 A3 2.09857 0.00004 0.00000 0.00028 0.00028 2.09885 A4 2.11107 0.00010 0.00000 0.00064 0.00064 2.11171 A5 2.08606 -0.00005 0.00000 -0.00032 -0.00032 2.08574 A6 2.08606 -0.00005 0.00000 -0.00032 -0.00032 2.08574 A7 2.08597 -0.00004 0.00000 -0.00030 -0.00030 2.08566 A8 2.09865 0.00000 0.00000 0.00002 0.00002 2.09867 A9 2.09857 0.00004 0.00000 0.00028 0.00028 2.09885 A10 2.08572 -0.00004 0.00000 -0.00023 -0.00023 2.08550 A11 2.09402 0.00003 0.00000 0.00019 0.00019 2.09421 A12 2.10344 0.00001 0.00000 0.00004 0.00004 2.10348 A13 2.11193 0.00005 0.00000 0.00041 0.00041 2.11234 A14 2.08563 -0.00003 0.00000 -0.00021 -0.00021 2.08542 A15 2.08563 -0.00003 0.00000 -0.00021 -0.00021 2.08542 A16 2.08572 -0.00004 0.00000 -0.00023 -0.00023 2.08550 A17 2.09402 0.00003 0.00000 0.00019 0.00019 2.09421 A18 2.10344 0.00001 0.00000 0.00004 0.00004 2.10348 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-2.657563D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = -0.0002 ! ! R5 R(2,11) 1.7544 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0816 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.9155 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0816 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.5171 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.244 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.2389 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9552 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 119.5224 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 119.5224 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.5171 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.244 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2389 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5031 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9784 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5185 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0045 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.4978 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.4978 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5031 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.9784 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5185 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.770869D-02 0.195935D-01 0.653570D-01 x -0.667592D-02 -0.169685D-01 -0.566008D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.385434D-02 0.979676D-02 0.326785D-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 0.105379D+03 0.156155D+02 0.173746D+02 aniso 0.850064D+02 0.125967D+02 0.140157D+02 xx 0.142848D+03 0.211679D+02 0.235525D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.615041D+02 0.911397D+01 0.101407D+02 zx -0.269019D+02 -0.398645D+01 -0.443552D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111785D+03 0.165648D+02 0.184308D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04815576 -0.00000000 -0.03181701 6 2.33126666 0.00000000 1.26108454 6 4.61437756 0.00000000 -0.03181701 6 4.61413157 0.00000000 -2.65969853 6 2.33126666 -0.00000000 -3.95116402 6 0.04840174 -0.00000000 -2.65969853 1 -1.72193825 -0.00000000 -3.68113408 35 2.33126666 -0.00000000 -7.57098785 1 6.38447157 0.00000000 -3.68113408 1 6.38057701 0.00000000 0.99752086 17 2.33126666 0.00000000 4.57637673 1 -1.71804369 -0.00000000 0.99752086 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.770869D-02 0.195935D-01 0.653570D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.770869D-02 0.195935D-01 0.653570D-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 0.105379D+03 0.156155D+02 0.173746D+02 aniso 0.850064D+02 0.125967D+02 0.140157D+02 xx 0.962527D+02 0.142632D+02 0.158699D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.615041D+02 0.911397D+01 0.101407D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.158380D+03 0.234695D+02 0.261133D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H4Br1Cl1\BESSELMAN\25 -Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H4ClBr UW-Bootcamp 1-bromo-4-chlorobenzene\\0,1\C, 0.0273225913,0.,0.0136504463\C,0.0388956246,0.,1.4020436007\C,1.235492 8501,0.,2.1062627187\C,2.4397356939,0.,1.4108424809\C,2.4275696273,0., 0.0229420222\C,1.2316956055,0.,-0.6815443299\H,1.2313882281,0.,-1.7631 175584\Br,4.086465777,0.,-0.9348221164\H,3.3762518972,0.,1.9518952917\ H,1.2310832073,0.,3.1880292771\Cl,-1.4804394888,0.,2.2792321374\H,-0.9 117195506,0.,-0.5234139702\\Version=ES64L-G16RevC.01\State=1-A1\HF=-32 65.4803688\RMSD=4.611e-09\RMSF=9.365e-05\ZeroPoint=0.080587\Thermal=0. 0875192\ETot=-3265.3928496\HTot=-3265.3919054\GTot=-3265.4322358\Dipol e=-0.0066759,0.,0.0038543\DipoleDeriv=-0.1220828,0.,0.1637272,0.,-0.09 72214,0.,0.0998369,0.,-0.0898438,0.9355622,0.,-0.5260175,0.,-0.0015436 ,0.,-0.5260175,0.,0.3281695,-0.2120302,0.,0.0479058,0.,-0.0972214,0.,0 .1117961,0.,0.0001035,-0.1651177,0.,0.1952719,0.,-0.0780265,0.,0.08946 22,0.,-0.0869695,0.852551,0.,-0.5077791,0.,-0.0577462,0.,-0.5077791,0. ,0.2662181,-0.2298,0.,0.0521179,0.,-0.0780265,0.,0.1579275,0.,-0.02228 71,0.0750861,0.,0.023791,0.,0.1280588,0.,0.0102161,0.,-0.0158033,-0.49 78159,0.,0.2530783,0.,-0.0461064,0.,0.2530783,0.,-0.2055862,-0.0078065 ,0.,-0.037642,0.,0.1280588,0.,-0.024067,0.,0.0670892,0.0640673,0.,0.02 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punched. NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 33 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.6 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:25:13 2021.