Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726589/Gau-20594.inp" -scrdir="/scratch/webmo-13362/726589/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20595. 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 8-Sep-2022 ****************************************** %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; ----------------------------------- C4H9Br 1-bromo-2-methylpropane (Cs) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 4 D2 0 H 5 B5 3 A4 4 D3 0 H 5 B6 3 A5 6 D4 0 H 5 B7 3 A6 6 D5 0 H 4 B8 3 A7 8 D6 0 H 4 B9 3 A8 9 D7 0 H 4 B10 3 A9 9 D8 0 H 3 B11 2 A10 4 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 Variables: B1 1.99762 B2 1.52292 B3 1.53106 B4 1.53106 B5 1.09232 B6 1.09299 B7 1.09175 B8 1.09232 B9 1.09175 B10 1.09299 B11 1.10059 B12 1.08695 B13 1.08695 A1 114.35347 A2 112.94464 A3 112.94464 A4 110.46952 A5 111.4653 A6 111.01406 A7 110.46952 A8 111.01406 A9 111.4653 A10 103.19203 A11 104.00021 A12 104.00021 D1 64.20185 D2 -128.4037 D3 58.01323 D4 119.93642 D5 -119.73842 D6 -82.58067 D7 119.73842 D8 -119.93642 D9 115.79815 D10 122.51557 D11 -122.51557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9976 estimate D2E/DX2 ! ! R2 R(2,3) 1.5229 estimate D2E/DX2 ! ! R3 R(2,13) 1.0869 estimate D2E/DX2 ! ! R4 R(2,14) 1.0869 estimate D2E/DX2 ! ! R5 R(3,4) 1.5311 estimate D2E/DX2 ! ! R6 R(3,5) 1.5311 estimate D2E/DX2 ! ! R7 R(3,12) 1.1006 estimate D2E/DX2 ! ! R8 R(4,9) 1.0923 estimate D2E/DX2 ! ! R9 R(4,10) 1.0918 estimate D2E/DX2 ! ! R10 R(4,11) 1.093 estimate D2E/DX2 ! ! R11 R(5,6) 1.0923 estimate D2E/DX2 ! ! R12 R(5,7) 1.093 estimate D2E/DX2 ! ! R13 R(5,8) 1.0918 estimate D2E/DX2 ! ! A1 A(1,2,3) 114.3535 estimate D2E/DX2 ! ! A2 A(1,2,13) 104.0002 estimate D2E/DX2 ! ! A3 A(1,2,14) 104.0002 estimate D2E/DX2 ! ! A4 A(3,2,13) 112.0485 estimate D2E/DX2 ! ! A5 A(3,2,14) 112.0485 estimate D2E/DX2 ! ! A6 A(13,2,14) 109.8093 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.9446 estimate D2E/DX2 ! ! A8 A(2,3,5) 112.9446 estimate D2E/DX2 ! ! A9 A(2,3,12) 103.192 estimate D2E/DX2 ! ! A10 A(4,3,5) 112.0128 estimate D2E/DX2 ! ! A11 A(4,3,12) 107.5312 estimate D2E/DX2 ! ! A12 A(5,3,12) 107.5312 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.4695 estimate D2E/DX2 ! ! A14 A(3,4,10) 111.0141 estimate D2E/DX2 ! ! A15 A(3,4,11) 111.4653 estimate D2E/DX2 ! ! A16 A(9,4,10) 107.9633 estimate D2E/DX2 ! ! A17 A(9,4,11) 107.8863 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.9033 estimate D2E/DX2 ! ! A19 A(3,5,6) 110.4695 estimate D2E/DX2 ! ! A20 A(3,5,7) 111.4653 estimate D2E/DX2 ! ! A21 A(3,5,8) 111.0141 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.8863 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.9633 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.9033 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 64.2018 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -64.2018 estimate D2E/DX2 ! ! D3 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D4 D(13,2,3,4) -53.8216 estimate D2E/DX2 ! ! D5 D(13,2,3,5) 177.7747 estimate D2E/DX2 ! ! D6 D(13,2,3,12) 61.9766 estimate D2E/DX2 ! ! D7 D(14,2,3,4) -177.7747 estimate D2E/DX2 ! ! D8 D(14,2,3,5) 53.8216 estimate D2E/DX2 ! ! D9 D(14,2,3,12) -61.9766 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 173.1009 estimate D2E/DX2 ! ! D11 D(2,3,4,10) -67.1607 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 53.1644 estimate D2E/DX2 ! ! D13 D(5,3,4,9) -58.0132 estimate D2E/DX2 ! ! D14 D(5,3,4,10) 61.7252 estimate D2E/DX2 ! ! D15 D(5,3,4,11) -177.9496 estimate D2E/DX2 ! ! D16 D(12,3,4,9) 59.9206 estimate D2E/DX2 ! ! D17 D(12,3,4,10) 179.659 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -60.0158 estimate D2E/DX2 ! ! D19 D(2,3,5,6) -173.1009 estimate D2E/DX2 ! ! D20 D(2,3,5,7) -53.1644 estimate D2E/DX2 ! ! D21 D(2,3,5,8) 67.1607 estimate D2E/DX2 ! ! D22 D(4,3,5,6) 58.0132 estimate D2E/DX2 ! ! D23 D(4,3,5,7) 177.9496 estimate D2E/DX2 ! ! D24 D(4,3,5,8) -61.7252 estimate D2E/DX2 ! ! D25 D(12,3,5,6) -59.9206 estimate D2E/DX2 ! ! D26 D(12,3,5,7) 60.0158 estimate D2E/DX2 ! ! D27 D(12,3,5,8) -179.659 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= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.997622 3 6 0 1.387411 0.000000 2.625621 4 6 0 2.184199 1.269402 2.312747 5 6 0 2.184199 -1.269402 2.312747 6 1 0 3.118595 -1.283030 2.878332 7 1 0 1.621161 -2.169351 2.572932 8 1 0 2.432458 -1.324078 1.251002 9 1 0 3.118595 1.283030 2.878332 10 1 0 2.432458 1.324078 1.251002 11 1 0 1.621161 2.169351 2.572932 12 1 0 1.174365 -0.000000 3.705397 13 1 0 -0.566911 0.889338 2.260583 14 1 0 -0.566911 -0.889338 2.260583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.997622 0.000000 3 C 2.969646 1.522922 0.000000 4 C 3.425041 2.545862 1.531060 0.000000 5 C 3.425041 2.545862 1.531060 2.538804 0.000000 6 H 4.433576 3.485319 2.169568 2.776309 1.092322 7 H 3.735536 2.768615 2.182544 3.494243 1.092985 8 H 3.038921 2.868357 2.175979 2.813374 1.091752 9 H 4.433576 3.485319 2.169568 1.092322 2.776309 10 H 3.038921 2.868357 2.175979 1.091752 2.813374 11 H 3.735536 2.768615 2.182544 1.092985 3.494243 12 H 3.887043 2.072590 1.100593 2.137902 2.137902 13 H 2.494503 1.086950 2.177969 2.777729 3.497354 14 H 2.494503 1.086950 2.177969 3.497354 2.777729 6 7 8 9 10 6 H 0.000000 7 H 1.766675 0.000000 8 H 1.766542 1.766405 0.000000 9 H 2.566060 3.775514 3.148968 0.000000 10 H 3.148968 3.822270 2.648156 1.766542 0.000000 11 H 3.775514 4.338702 3.822270 1.766675 1.766405 12 H 2.471888 2.487607 3.059417 2.471888 3.059417 13 H 4.322470 3.773699 3.861953 3.757600 3.194443 14 H 3.757600 2.554144 3.194443 4.322470 3.861953 11 12 13 14 11 H 0.000000 12 H 2.487607 0.000000 13 H 2.554144 2.431142 0.000000 14 H 3.773699 2.431142 1.778677 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.318642 0.255093 0.000000 2 6 0 -0.540766 0.985227 -0.000000 3 6 0 -1.632415 -0.076655 -0.000000 4 6 0 -1.632415 -0.932671 1.269402 5 6 0 -1.632415 -0.932671 -1.269402 6 1 0 -2.500391 -1.595693 -1.283030 7 1 0 -1.668808 -0.313491 -2.169351 8 1 0 -0.734871 -1.551821 -1.324078 9 1 0 -2.500391 -1.595693 1.283030 10 1 0 -0.734871 -1.551821 1.324078 11 1 0 -1.668808 -0.313491 2.169351 12 1 0 -2.559613 0.516310 -0.000000 13 1 0 -0.578326 1.609026 0.889338 14 1 0 -0.578326 1.609026 -0.889338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5690674 1.6210012 1.5120589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9904929069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 215 RedAO= T EigKep= 4.21D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 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 (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. 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) = -2732.04970029 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80101 -62.45543 -56.27515 -56.27138 -56.27131 Alpha occ. eigenvalues -- -10.22765 -10.19433 -10.16465 -10.16464 -8.67402 Alpha occ. eigenvalues -- -6.50478 -6.49271 -6.49250 -2.61506 -2.61168 Alpha occ. eigenvalues -- -2.61150 -2.60191 -2.60191 -0.83699 -0.77090 Alpha occ. eigenvalues -- -0.69542 -0.67974 -0.56940 -0.48193 -0.46895 Alpha occ. eigenvalues -- -0.44869 -0.39859 -0.38684 -0.38515 -0.36129 Alpha occ. eigenvalues -- -0.35033 -0.33434 -0.27829 -0.27594 Alpha virt. eigenvalues -- -0.01990 -0.00519 0.02339 0.02380 0.02733 Alpha virt. eigenvalues -- 0.05159 0.05673 0.05897 0.06423 0.06650 Alpha virt. eigenvalues -- 0.07741 0.08663 0.09639 0.09836 0.09974 Alpha virt. eigenvalues -- 0.10721 0.10926 0.13377 0.14298 0.14855 Alpha virt. eigenvalues -- 0.16596 0.17687 0.18302 0.20085 0.20360 Alpha virt. eigenvalues -- 0.22251 0.22502 0.24004 0.24046 0.24839 Alpha virt. eigenvalues -- 0.26567 0.28197 0.31928 0.33944 0.35468 Alpha virt. eigenvalues -- 0.36671 0.36843 0.37693 0.39847 0.40985 Alpha virt. eigenvalues -- 0.42572 0.42851 0.44692 0.45447 0.48124 Alpha virt. eigenvalues -- 0.50244 0.51476 0.52316 0.54818 0.55884 Alpha virt. eigenvalues -- 0.56902 0.58066 0.61176 0.61597 0.61655 Alpha virt. eigenvalues -- 0.61949 0.64523 0.65313 0.66754 0.69610 Alpha virt. eigenvalues -- 0.72817 0.73512 0.76255 0.76488 0.79519 Alpha virt. eigenvalues -- 0.84002 0.88789 0.89179 0.90892 0.92870 Alpha virt. eigenvalues -- 0.94190 1.00295 1.06755 1.07853 1.11056 Alpha virt. eigenvalues -- 1.13615 1.15573 1.17031 1.20041 1.24987 Alpha virt. eigenvalues -- 1.27930 1.31206 1.31503 1.33234 1.35017 Alpha virt. eigenvalues -- 1.39838 1.41339 1.47398 1.49168 1.63841 Alpha virt. eigenvalues -- 1.72012 1.78054 1.79080 1.82198 1.82743 Alpha virt. eigenvalues -- 1.86455 1.86481 1.90429 1.91278 1.91725 Alpha virt. eigenvalues -- 1.95332 1.97251 1.99556 2.04307 2.08214 Alpha virt. eigenvalues -- 2.09153 2.15259 2.15264 2.18532 2.20048 Alpha virt. eigenvalues -- 2.20462 2.26057 2.26779 2.31868 2.32211 Alpha virt. eigenvalues -- 2.35657 2.35801 2.38790 2.39286 2.43137 Alpha virt. eigenvalues -- 2.46554 2.54866 2.63889 2.67038 2.69584 Alpha virt. eigenvalues -- 2.70874 2.76879 2.77157 2.80409 2.82664 Alpha virt. eigenvalues -- 2.86128 2.98888 3.05031 3.11192 3.20140 Alpha virt. eigenvalues -- 3.24006 3.25523 3.27415 3.28549 3.35526 Alpha virt. eigenvalues -- 3.42651 3.44858 3.46310 3.46417 3.51533 Alpha virt. eigenvalues -- 3.53952 3.58481 3.61367 3.61583 3.63215 Alpha virt. eigenvalues -- 3.68352 3.70241 3.76912 3.78006 3.91452 Alpha virt. eigenvalues -- 4.19440 4.21530 4.24651 4.26733 4.26994 Alpha virt. eigenvalues -- 4.31194 4.50434 4.50564 6.22993 6.23393 Alpha virt. eigenvalues -- 6.29015 6.31527 6.38012 6.80872 7.59189 Alpha virt. eigenvalues -- 7.61024 7.76103 23.81844 23.90868 24.00388 Alpha virt. eigenvalues -- 24.02418 48.04483 289.80006 289.81855 290.00188 Alpha virt. eigenvalues -- 1020.86454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.976676 0.264956 -0.014946 -0.035517 -0.035517 -0.000161 2 C 0.264956 5.217601 0.191728 -0.048697 -0.048697 0.027416 3 C -0.014946 0.191728 4.992856 0.235292 0.235292 -0.032959 4 C -0.035517 -0.048697 0.235292 5.206390 -0.104283 -0.019913 5 C -0.035517 -0.048697 0.235292 -0.104283 5.206390 0.402600 6 H -0.000161 0.027416 -0.032959 -0.019913 0.402600 0.568336 7 H -0.001085 -0.016219 -0.011777 0.019201 0.386436 -0.026916 8 H 0.004268 -0.018533 -0.034261 -0.010219 0.436569 -0.030237 9 H -0.000161 0.027416 -0.032959 0.402600 -0.019913 0.003151 10 H 0.004268 -0.018533 -0.034261 0.436569 -0.010219 -0.000372 11 H -0.001085 -0.016219 -0.011777 0.386436 0.019201 0.000088 12 H 0.009667 -0.046108 0.416419 -0.042382 -0.042382 -0.007698 13 H -0.043321 0.403065 -0.015616 -0.028833 0.025002 -0.000323 14 H -0.043321 0.403065 -0.015616 0.025002 -0.028833 -0.000187 7 8 9 10 11 12 1 Br -0.001085 0.004268 -0.000161 0.004268 -0.001085 0.009667 2 C -0.016219 -0.018533 0.027416 -0.018533 -0.016219 -0.046108 3 C -0.011777 -0.034261 -0.032959 -0.034261 -0.011777 0.416419 4 C 0.019201 -0.010219 0.402600 0.436569 0.386436 -0.042382 5 C 0.386436 0.436569 -0.019913 -0.010219 0.019201 -0.042382 6 H -0.026916 -0.030237 0.003151 -0.000372 0.000088 -0.007698 7 H 0.570510 -0.029850 0.000088 -0.000222 -0.000448 -0.006698 8 H -0.029850 0.535025 -0.000372 0.003647 -0.000222 0.008125 9 H 0.000088 -0.000372 0.568336 -0.030237 -0.026916 -0.007698 10 H -0.000222 0.003647 -0.030237 0.535025 -0.029850 0.008125 11 H -0.000448 -0.000222 -0.026916 -0.029850 0.570510 -0.006698 12 H -0.006698 0.008125 -0.007698 0.008125 -0.006698 0.645622 13 H -0.000093 -0.000255 -0.000187 -0.000195 0.002726 -0.006591 14 H 0.002726 -0.000195 -0.000323 -0.000255 -0.000093 -0.006591 13 14 1 Br -0.043321 -0.043321 2 C 0.403065 0.403065 3 C -0.015616 -0.015616 4 C -0.028833 0.025002 5 C 0.025002 -0.028833 6 H -0.000323 -0.000187 7 H -0.000093 0.002726 8 H -0.000255 -0.000195 9 H -0.000187 -0.000323 10 H -0.000195 -0.000255 11 H 0.002726 -0.000093 12 H -0.006591 -0.006591 13 H 0.548942 -0.032682 14 H -0.032682 0.548942 Mulliken charges: 1 1 Br -0.084721 2 C -0.322242 3 C 0.132585 4 C -0.421646 5 C -0.421646 6 H 0.117176 7 H 0.114346 8 H 0.136510 9 H 0.117176 10 H 0.136510 11 H 0.114346 12 H 0.084886 13 H 0.148360 14 H 0.148360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.084721 2 C -0.025521 3 C 0.217471 4 C -0.053615 5 C -0.053615 Electronic spatial extent (au): = 845.4881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2837 Y= 0.4759 Z= 0.0000 Tot= 2.3328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8375 YY= -44.9905 ZZ= -46.3168 XY= -1.4130 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1226 YY= 0.7244 ZZ= -0.6018 XY= -1.4130 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.9700 YYY= 10.3175 ZZZ= -0.0000 XYY= 11.3958 XXY= -0.2449 XXZ= 0.0000 XZZ= 12.4236 YZZ= 5.2998 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.4650 YYYY= -217.7033 ZZZZ= -241.0306 XXXY= -80.3223 XXXZ= -0.0000 YYYX= -82.0106 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -139.6332 XXZZ= -148.6813 YYZZ= -75.4274 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.1123 N-N= 3.339904929069D+02 E-N=-7.186874662257D+03 KE= 2.728431721641D+03 Symmetry A' KE= 2.308628810095D+03 Symmetry A" KE= 4.198029115461D+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 35 -0.000000903 -0.000000000 -0.000012443 2 6 -0.000015063 0.000000000 0.000010401 3 6 -0.000013345 -0.000000000 -0.000021944 4 6 0.000095289 -0.000013801 0.000095195 5 6 0.000095289 0.000013801 0.000095195 6 1 -0.000057437 -0.000000868 -0.000039571 7 1 -0.000017215 -0.000014026 -0.000007966 8 1 -0.000000980 -0.000002519 -0.000033583 9 1 -0.000057437 0.000000868 -0.000039571 10 1 -0.000000980 0.000002519 -0.000033583 11 1 -0.000017215 0.000014026 -0.000007966 12 1 0.000007322 -0.000000000 -0.000011539 13 1 -0.000008663 -0.000031046 0.000003687 14 1 -0.000008663 0.000031046 0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095289 RMS 0.000035598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069515 RMS 0.000016559 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00355 0.00355 0.00463 0.03064 0.04805 Eigenvalues --- 0.05117 0.05281 0.05471 0.05471 0.05505 Eigenvalues --- 0.05567 0.05567 0.14206 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17599 0.17756 0.22214 0.29326 Eigenvalues --- 0.29326 0.30087 0.33617 0.34470 0.34470 Eigenvalues --- 0.34546 0.34546 0.34611 0.34611 0.35168 Eigenvalues --- 0.35168 RFO step: Lambda=-8.52557029D-08 EMin= 3.55087121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019623 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.25D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77496 0.00001 0.00000 0.00009 0.00009 3.77505 R2 2.87791 0.00003 0.00000 0.00009 0.00009 2.87800 R3 2.05404 -0.00002 0.00000 -0.00006 -0.00006 2.05398 R4 2.05404 -0.00002 0.00000 -0.00006 -0.00006 2.05398 R5 2.89328 0.00001 0.00000 0.00003 0.00003 2.89332 R6 2.89328 0.00001 0.00000 0.00003 0.00003 2.89332 R7 2.07982 -0.00001 0.00000 -0.00004 -0.00004 2.07978 R8 2.06419 -0.00007 0.00000 -0.00020 -0.00020 2.06399 R9 2.06311 0.00003 0.00000 0.00009 0.00009 2.06321 R10 2.06544 0.00002 0.00000 0.00005 0.00005 2.06550 R11 2.06419 -0.00007 0.00000 -0.00020 -0.00020 2.06399 R12 2.06544 0.00002 0.00000 0.00005 0.00005 2.06550 R13 2.06311 0.00003 0.00000 0.00009 0.00009 2.06321 A1 1.99584 -0.00000 0.00000 0.00003 0.00003 1.99587 A2 1.81515 -0.00000 0.00000 0.00004 0.00004 1.81519 A3 1.81515 -0.00000 0.00000 0.00004 0.00004 1.81519 A4 1.95561 0.00001 0.00000 0.00007 0.00007 1.95568 A5 1.95561 0.00001 0.00000 0.00007 0.00007 1.95568 A6 1.91653 -0.00003 0.00000 -0.00026 -0.00026 1.91627 A7 1.97126 0.00001 0.00000 0.00012 0.00012 1.97137 A8 1.97126 0.00001 0.00000 0.00012 0.00012 1.97137 A9 1.80104 -0.00001 0.00000 -0.00007 -0.00007 1.80097 A10 1.95499 -0.00001 0.00000 -0.00002 -0.00002 1.95498 A11 1.87677 -0.00000 0.00000 -0.00009 -0.00009 1.87668 A12 1.87677 -0.00000 0.00000 -0.00009 -0.00009 1.87668 A13 1.92806 0.00001 0.00000 0.00010 0.00010 1.92816 A14 1.93756 -0.00001 0.00000 -0.00008 -0.00008 1.93748 A15 1.94544 -0.00000 0.00000 -0.00004 -0.00004 1.94539 A16 1.88432 0.00000 0.00000 0.00003 0.00003 1.88435 A17 1.88297 0.00000 0.00000 0.00009 0.00009 1.88306 A18 1.88327 -0.00000 0.00000 -0.00010 -0.00010 1.88317 A19 1.92806 0.00001 0.00000 0.00010 0.00010 1.92816 A20 1.94544 -0.00000 0.00000 -0.00004 -0.00004 1.94539 A21 1.93756 -0.00001 0.00000 -0.00008 -0.00008 1.93748 A22 1.88297 0.00000 0.00000 0.00009 0.00009 1.88306 A23 1.88432 0.00000 0.00000 0.00003 0.00003 1.88435 A24 1.88327 -0.00000 0.00000 -0.00010 -0.00010 1.88317 D1 1.12053 -0.00000 0.00000 0.00009 0.00009 1.12062 D2 -1.12053 0.00000 0.00000 -0.00009 -0.00009 -1.12062 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.93936 -0.00001 0.00000 -0.00003 -0.00003 -0.93939 D5 3.10275 -0.00001 0.00000 -0.00021 -0.00021 3.10254 D6 1.08170 -0.00001 0.00000 -0.00012 -0.00012 1.08157 D7 -3.10275 0.00001 0.00000 0.00021 0.00021 -3.10254 D8 0.93936 0.00001 0.00000 0.00003 0.00003 0.93939 D9 -1.08170 0.00001 0.00000 0.00012 0.00012 -1.08157 D10 3.02118 -0.00000 0.00000 -0.00034 -0.00034 3.02084 D11 -1.17218 -0.00000 0.00000 -0.00029 -0.00029 -1.17246 D12 0.92789 -0.00001 0.00000 -0.00049 -0.00049 0.92740 D13 -1.01252 0.00001 0.00000 -0.00009 -0.00009 -1.01262 D14 1.07731 0.00001 0.00000 -0.00004 -0.00004 1.07727 D15 -3.10581 -0.00000 0.00000 -0.00025 -0.00025 -3.10605 D16 1.04581 -0.00000 0.00000 -0.00027 -0.00027 1.04554 D17 3.13564 0.00000 0.00000 -0.00021 -0.00021 3.13543 D18 -1.04747 -0.00001 0.00000 -0.00042 -0.00042 -1.04789 D19 -3.02118 0.00000 0.00000 0.00034 0.00034 -3.02084 D20 -0.92789 0.00001 0.00000 0.00049 0.00049 -0.92740 D21 1.17218 0.00000 0.00000 0.00029 0.00029 1.17246 D22 1.01252 -0.00001 0.00000 0.00009 0.00009 1.01262 D23 3.10581 0.00000 0.00000 0.00025 0.00025 3.10605 D24 -1.07731 -0.00001 0.00000 0.00004 0.00004 -1.07727 D25 -1.04581 0.00000 0.00000 0.00027 0.00027 -1.04554 D26 1.04747 0.00001 0.00000 0.00042 0.00042 1.04789 D27 -3.13564 -0.00000 0.00000 0.00021 0.00021 -3.13543 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.262797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9976 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5311 -DE/DX = 0.0 ! ! R7 R(3,12) 1.1006 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0923 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.093 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0923 -DE/DX = -0.0001 ! ! R12 R(5,7) 1.093 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 114.3535 -DE/DX = 0.0 ! ! A2 A(1,2,13) 104.0002 -DE/DX = 0.0 ! ! A3 A(1,2,14) 104.0002 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.0485 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.0485 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.8093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9446 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.9446 -DE/DX = 0.0 ! ! A9 A(2,3,12) 103.192 -DE/DX = 0.0 ! ! A10 A(4,3,5) 112.0128 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.5312 -DE/DX = 0.0 ! ! A12 A(5,3,12) 107.5312 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.4695 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0141 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.4653 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.9633 -DE/DX = 0.0 ! ! A17 A(9,4,11) 107.8863 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.9033 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.4695 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.4653 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.0141 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8863 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.9633 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9033 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.2018 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -64.2018 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) -53.8216 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 177.7747 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) 61.9766 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -177.7747 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) 53.8216 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -61.9766 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 173.1009 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -67.1607 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 53.1644 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.0132 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 61.7252 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -177.9496 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 59.9206 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.659 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -60.0158 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -173.1009 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -53.1644 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 67.1607 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 58.0132 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 177.9496 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.7252 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -59.9206 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 60.0158 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) -179.659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.997622 3 6 0 1.387411 -0.000000 2.625621 4 6 0 2.184199 1.269402 2.312747 5 6 0 2.184199 -1.269402 2.312747 6 1 0 3.118595 -1.283030 2.878332 7 1 0 1.621161 -2.169351 2.572932 8 1 0 2.432458 -1.324078 1.251002 9 1 0 3.118595 1.283030 2.878332 10 1 0 2.432458 1.324078 1.251002 11 1 0 1.621161 2.169351 2.572932 12 1 0 1.174365 0.000000 3.705397 13 1 0 -0.566911 0.889338 2.260583 14 1 0 -0.566911 -0.889338 2.260583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.997622 0.000000 3 C 2.969646 1.522922 0.000000 4 C 3.425041 2.545862 1.531060 0.000000 5 C 3.425041 2.545862 1.531060 2.538804 0.000000 6 H 4.433576 3.485319 2.169568 2.776309 1.092322 7 H 3.735536 2.768615 2.182544 3.494243 1.092985 8 H 3.038921 2.868357 2.175979 2.813374 1.091752 9 H 4.433576 3.485319 2.169568 1.092322 2.776309 10 H 3.038921 2.868357 2.175979 1.091752 2.813374 11 H 3.735536 2.768615 2.182544 1.092985 3.494243 12 H 3.887043 2.072590 1.100593 2.137902 2.137902 13 H 2.494503 1.086950 2.177969 2.777729 3.497354 14 H 2.494503 1.086950 2.177969 3.497354 2.777729 6 7 8 9 10 6 H 0.000000 7 H 1.766675 0.000000 8 H 1.766542 1.766405 0.000000 9 H 2.566060 3.775514 3.148968 0.000000 10 H 3.148968 3.822270 2.648156 1.766542 0.000000 11 H 3.775514 4.338702 3.822270 1.766675 1.766405 12 H 2.471888 2.487607 3.059417 2.471888 3.059417 13 H 4.322470 3.773699 3.861953 3.757600 3.194443 14 H 3.757600 2.554144 3.194443 4.322470 3.861953 11 12 13 14 11 H 0.000000 12 H 2.487607 0.000000 13 H 2.554144 2.431142 0.000000 14 H 3.773699 2.431142 1.778677 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.318642 0.255093 -0.000000 2 6 0 -0.540766 0.985227 -0.000000 3 6 0 -1.632415 -0.076655 0.000000 4 6 0 -1.632415 -0.932671 1.269402 5 6 0 -1.632415 -0.932671 -1.269402 6 1 0 -2.500391 -1.595693 -1.283030 7 1 0 -1.668808 -0.313491 -2.169351 8 1 0 -0.734871 -1.551821 -1.324078 9 1 0 -2.500391 -1.595693 1.283030 10 1 0 -0.734871 -1.551821 1.324078 11 1 0 -1.668808 -0.313491 2.169351 12 1 0 -2.559613 0.516310 -0.000000 13 1 0 -0.578326 1.609026 0.889338 14 1 0 -0.578326 1.609026 -0.889338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5690674 1.6210012 1.5120589 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Br C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,4,D2,0 H,5,B5,3,A4,4,D3,0 H,5,B6,3,A5,6,D4,0 H,5,B7,3,A6,6,D5,0 H,4,B8,3,A7,8,D6,0 H,4,B9,3,A8,9,D7,0 H,4,B10,3,A9,9,D8,0 H,3,B11,2,A10,4,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 Variables: B1=1.99762205 B2=1.52292229 B3=1.53105971 B4=1.53105971 B5=1.09232197 B6=1.09298517 B7=1.09175212 B8=1.09232197 B9=1.09175212 B10=1.09298517 B11=1.10059271 B12=1.0869495 B13=1.0869495 A1=114.3534706 A2=112.94463759 A3=112.94463759 A4=110.46951867 A5=111.46529854 A6=111.01406079 A7=110.46951867 A8=111.01406079 A9=111.46529854 A10=103.1920292 A11=104.00021451 A12=104.00021451 D1=64.20184926 D2=-128.40369852 D3=58.0132257 D4=119.93642302 D5=-119.73842101 D6=-82.58067478 D7=119.73842101 D8=-119.93642302 D9=115.79815074 D10=122.51557213 D11=-122.51557213 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\08-Se p-2022\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H9Br 1- bromo-2-methylpropane (Cs)\\0,1\Br,0.,0.,0.\C,0.,0.0000000003,1.997622 047\C,1.3874108937,0.,2.625621493\C,2.1841992458,1.2694020017,2.312746 5778\C,2.184199245,-1.2694020023,2.3127465782\H,3.118594518,-1.2830298 28,2.87833215\H,1.6211611977,-2.1693510262,2.5729320948\H,2.4324577416 ,-1.3240780161,1.251002288\H,3.1185945189,1.2830298269,2.8783321495\H, 2.4324577425,1.3240780149,1.2510022876\H,1.6211611991,2.169351026,2.57 29320941\H,1.1743645968,0.0000000002,3.7053972011\H,-0.5669109267,0.88 93384215,2.26058288\H,-0.5669109273,-0.8893384203,2.2605828803\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-2732.0497003\RMSD=2.333e-09\RMSF=3.5 60e-05\Dipole=0.15413,0.,0.9047596\Quadrupole=-0.2603164,-0.4474598,0. 7077762,0.,-0.9840666,0.\PG=CS [SG(C2H1Br1),X(C2H8)]\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 3 minutes 23.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 09:03:53 2022. 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-13362/726589/Gau-20595.chk" ----------------------------------- C4H9Br 1-bromo-2-methylpropane (Cs) ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Br,0,0.,0.,0. C,0,0.,0.0000000003,1.997622047 C,0,1.3874108937,0.,2.625621493 C,0,2.1841992458,1.2694020017,2.3127465778 C,0,2.184199245,-1.2694020023,2.3127465782 H,0,3.118594518,-1.283029828,2.87833215 H,0,1.6211611977,-2.1693510262,2.5729320948 H,0,2.4324577416,-1.3240780161,1.251002288 H,0,3.1185945189,1.2830298269,2.8783321495 H,0,2.4324577425,1.3240780149,1.2510022876 H,0,1.6211611991,2.169351026,2.5729320941 H,0,1.1743645968,0.0000000002,3.7053972011 H,0,-0.5669109267,0.8893384215,2.26058288 H,0,-0.5669109273,-0.8893384203,2.2605828803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9976 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(2,13) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5311 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5311 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.093 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.093 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 114.3535 calculate D2E/DX2 analytically ! ! A2 A(1,2,13) 104.0002 calculate D2E/DX2 analytically ! ! A3 A(1,2,14) 104.0002 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 112.0485 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 112.0485 calculate D2E/DX2 analytically ! ! A6 A(13,2,14) 109.8093 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.9446 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 112.9446 calculate D2E/DX2 analytically ! ! A9 A(2,3,12) 103.192 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 112.0128 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.5312 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 107.5312 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.4695 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0141 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.4653 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.9633 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 107.8863 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 107.9033 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 110.4695 calculate D2E/DX2 analytically ! ! A20 A(3,5,7) 111.4653 calculate D2E/DX2 analytically ! ! A21 A(3,5,8) 111.0141 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.8863 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.9633 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.9033 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 64.2018 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -64.2018 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,2,3,4) -53.8216 calculate D2E/DX2 analytically ! ! D5 D(13,2,3,5) 177.7747 calculate D2E/DX2 analytically ! ! D6 D(13,2,3,12) 61.9766 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,4) -177.7747 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,5) 53.8216 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) -61.9766 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 173.1009 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) -67.1607 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 53.1644 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,9) -58.0132 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,10) 61.7252 calculate D2E/DX2 analytically ! ! D15 D(5,3,4,11) -177.9496 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,9) 59.9206 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,10) 179.659 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -60.0158 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,6) -173.1009 calculate D2E/DX2 analytically ! ! D20 D(2,3,5,7) -53.1644 calculate D2E/DX2 analytically ! ! D21 D(2,3,5,8) 67.1607 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,6) 58.0132 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) 177.9496 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,8) -61.7252 calculate D2E/DX2 analytically ! ! D25 D(12,3,5,6) -59.9206 calculate D2E/DX2 analytically ! ! D26 D(12,3,5,7) 60.0158 calculate D2E/DX2 analytically ! ! D27 D(12,3,5,8) -179.659 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 35 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.997622 3 6 0 1.387411 -0.000000 2.625621 4 6 0 2.184199 1.269402 2.312747 5 6 0 2.184199 -1.269402 2.312747 6 1 0 3.118595 -1.283030 2.878332 7 1 0 1.621161 -2.169351 2.572932 8 1 0 2.432458 -1.324078 1.251002 9 1 0 3.118595 1.283030 2.878332 10 1 0 2.432458 1.324078 1.251002 11 1 0 1.621161 2.169351 2.572932 12 1 0 1.174365 0.000000 3.705397 13 1 0 -0.566911 0.889338 2.260583 14 1 0 -0.566911 -0.889338 2.260583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.997622 0.000000 3 C 2.969646 1.522922 0.000000 4 C 3.425041 2.545862 1.531060 0.000000 5 C 3.425041 2.545862 1.531060 2.538804 0.000000 6 H 4.433576 3.485319 2.169568 2.776309 1.092322 7 H 3.735536 2.768615 2.182544 3.494243 1.092985 8 H 3.038921 2.868357 2.175979 2.813374 1.091752 9 H 4.433576 3.485319 2.169568 1.092322 2.776309 10 H 3.038921 2.868357 2.175979 1.091752 2.813374 11 H 3.735536 2.768615 2.182544 1.092985 3.494243 12 H 3.887043 2.072590 1.100593 2.137902 2.137902 13 H 2.494503 1.086950 2.177969 2.777729 3.497354 14 H 2.494503 1.086950 2.177969 3.497354 2.777729 6 7 8 9 10 6 H 0.000000 7 H 1.766675 0.000000 8 H 1.766542 1.766405 0.000000 9 H 2.566060 3.775514 3.148968 0.000000 10 H 3.148968 3.822270 2.648156 1.766542 0.000000 11 H 3.775514 4.338702 3.822270 1.766675 1.766405 12 H 2.471888 2.487607 3.059417 2.471888 3.059417 13 H 4.322470 3.773699 3.861953 3.757600 3.194443 14 H 3.757600 2.554144 3.194443 4.322470 3.861953 11 12 13 14 11 H 0.000000 12 H 2.487607 0.000000 13 H 2.554144 2.431142 0.000000 14 H 3.773699 2.431142 1.778677 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.318642 0.255093 0.000000 2 6 0 -0.540766 0.985227 0.000000 3 6 0 -1.632415 -0.076655 -0.000000 4 6 0 -1.632415 -0.932671 1.269402 5 6 0 -1.632415 -0.932671 -1.269402 6 1 0 -2.500391 -1.595693 -1.283030 7 1 0 -1.668808 -0.313491 -2.169351 8 1 0 -0.734871 -1.551821 -1.324078 9 1 0 -2.500391 -1.595693 1.283030 10 1 0 -0.734871 -1.551821 1.324078 11 1 0 -1.668808 -0.313491 2.169351 12 1 0 -2.559613 0.516310 -0.000000 13 1 0 -0.578326 1.609026 0.889338 14 1 0 -0.578326 1.609026 -0.889338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5690674 1.6210012 1.5120589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.9904929069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 215 RedAO= T EigKep= 4.21D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726589/Gau-20595.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. 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) = -2732.04970029 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 215 NOA= 34 NOB= 34 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.41741229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=404824045. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.05D-14 3.33D-09 XBig12= 6.77D+01 3.95D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.05D-14 3.33D-09 XBig12= 8.55D+00 7.29D-01. 30 vectors produced by pass 2 Test12= 2.05D-14 3.33D-09 XBig12= 2.65D-01 1.01D-01. 30 vectors produced by pass 3 Test12= 2.05D-14 3.33D-09 XBig12= 1.88D-03 4.24D-03. 30 vectors produced by pass 4 Test12= 2.05D-14 3.33D-09 XBig12= 5.74D-06 4.60D-04. 24 vectors produced by pass 5 Test12= 2.05D-14 3.33D-09 XBig12= 8.35D-09 1.18D-05. 6 vectors produced by pass 6 Test12= 2.05D-14 3.33D-09 XBig12= 1.10D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 2.05D-14 3.33D-09 XBig12= 1.66D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 183 with 30 vectors. Isotropic polarizability for W= 0.000000 71.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80101 -62.45543 -56.27515 -56.27138 -56.27131 Alpha occ. eigenvalues -- -10.22765 -10.19433 -10.16465 -10.16464 -8.67402 Alpha occ. eigenvalues -- -6.50478 -6.49271 -6.49250 -2.61506 -2.61168 Alpha occ. eigenvalues -- -2.61150 -2.60191 -2.60191 -0.83699 -0.77090 Alpha occ. eigenvalues -- -0.69542 -0.67974 -0.56940 -0.48193 -0.46895 Alpha occ. eigenvalues -- -0.44869 -0.39859 -0.38684 -0.38515 -0.36129 Alpha occ. eigenvalues -- -0.35033 -0.33434 -0.27829 -0.27594 Alpha virt. eigenvalues -- -0.01990 -0.00519 0.02339 0.02380 0.02733 Alpha virt. eigenvalues -- 0.05159 0.05673 0.05897 0.06423 0.06650 Alpha virt. eigenvalues -- 0.07741 0.08663 0.09639 0.09836 0.09974 Alpha virt. eigenvalues -- 0.10721 0.10926 0.13377 0.14298 0.14855 Alpha virt. eigenvalues -- 0.16596 0.17687 0.18302 0.20085 0.20360 Alpha virt. eigenvalues -- 0.22251 0.22502 0.24004 0.24046 0.24839 Alpha virt. eigenvalues -- 0.26567 0.28197 0.31928 0.33944 0.35468 Alpha virt. eigenvalues -- 0.36671 0.36843 0.37693 0.39847 0.40985 Alpha virt. eigenvalues -- 0.42572 0.42851 0.44692 0.45447 0.48124 Alpha virt. eigenvalues -- 0.50244 0.51476 0.52316 0.54818 0.55884 Alpha virt. eigenvalues -- 0.56902 0.58066 0.61176 0.61597 0.61655 Alpha virt. eigenvalues -- 0.61949 0.64523 0.65313 0.66754 0.69610 Alpha virt. eigenvalues -- 0.72817 0.73512 0.76255 0.76488 0.79519 Alpha virt. eigenvalues -- 0.84002 0.88789 0.89179 0.90892 0.92870 Alpha virt. eigenvalues -- 0.94190 1.00295 1.06755 1.07853 1.11056 Alpha virt. eigenvalues -- 1.13615 1.15573 1.17031 1.20041 1.24987 Alpha virt. eigenvalues -- 1.27930 1.31206 1.31503 1.33234 1.35017 Alpha virt. eigenvalues -- 1.39838 1.41339 1.47398 1.49168 1.63841 Alpha virt. eigenvalues -- 1.72012 1.78054 1.79080 1.82198 1.82743 Alpha virt. eigenvalues -- 1.86455 1.86481 1.90429 1.91278 1.91725 Alpha virt. eigenvalues -- 1.95332 1.97251 1.99556 2.04307 2.08214 Alpha virt. eigenvalues -- 2.09153 2.15259 2.15264 2.18532 2.20048 Alpha virt. eigenvalues -- 2.20462 2.26057 2.26779 2.31868 2.32211 Alpha virt. eigenvalues -- 2.35657 2.35801 2.38790 2.39286 2.43137 Alpha virt. eigenvalues -- 2.46554 2.54866 2.63889 2.67038 2.69584 Alpha virt. eigenvalues -- 2.70874 2.76879 2.77157 2.80409 2.82664 Alpha virt. eigenvalues -- 2.86128 2.98888 3.05031 3.11192 3.20140 Alpha virt. eigenvalues -- 3.24006 3.25523 3.27415 3.28549 3.35526 Alpha virt. eigenvalues -- 3.42651 3.44858 3.46310 3.46417 3.51533 Alpha virt. eigenvalues -- 3.53952 3.58481 3.61367 3.61583 3.63215 Alpha virt. eigenvalues -- 3.68352 3.70241 3.76912 3.78006 3.91452 Alpha virt. eigenvalues -- 4.19440 4.21530 4.24651 4.26733 4.26994 Alpha virt. eigenvalues -- 4.31194 4.50434 4.50564 6.22993 6.23393 Alpha virt. eigenvalues -- 6.29015 6.31527 6.38012 6.80872 7.59189 Alpha virt. eigenvalues -- 7.61024 7.76103 23.81844 23.90868 24.00388 Alpha virt. eigenvalues -- 24.02418 48.04483 289.80006 289.81855 290.00188 Alpha virt. eigenvalues -- 1020.86454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.976676 0.264956 -0.014946 -0.035517 -0.035517 -0.000161 2 C 0.264956 5.217601 0.191728 -0.048697 -0.048697 0.027416 3 C -0.014946 0.191728 4.992856 0.235292 0.235292 -0.032959 4 C -0.035517 -0.048697 0.235292 5.206390 -0.104283 -0.019913 5 C -0.035517 -0.048697 0.235292 -0.104283 5.206390 0.402600 6 H -0.000161 0.027416 -0.032959 -0.019913 0.402600 0.568336 7 H -0.001085 -0.016219 -0.011777 0.019201 0.386436 -0.026916 8 H 0.004268 -0.018533 -0.034261 -0.010219 0.436569 -0.030237 9 H -0.000161 0.027416 -0.032959 0.402600 -0.019913 0.003151 10 H 0.004268 -0.018533 -0.034261 0.436569 -0.010219 -0.000372 11 H -0.001085 -0.016219 -0.011777 0.386436 0.019201 0.000088 12 H 0.009667 -0.046108 0.416419 -0.042382 -0.042382 -0.007698 13 H -0.043321 0.403065 -0.015616 -0.028833 0.025002 -0.000323 14 H -0.043321 0.403065 -0.015616 0.025002 -0.028833 -0.000187 7 8 9 10 11 12 1 Br -0.001085 0.004268 -0.000161 0.004268 -0.001085 0.009667 2 C -0.016219 -0.018533 0.027416 -0.018533 -0.016219 -0.046108 3 C -0.011777 -0.034261 -0.032959 -0.034261 -0.011777 0.416419 4 C 0.019201 -0.010219 0.402600 0.436569 0.386436 -0.042382 5 C 0.386436 0.436569 -0.019913 -0.010219 0.019201 -0.042382 6 H -0.026916 -0.030237 0.003151 -0.000372 0.000088 -0.007698 7 H 0.570510 -0.029850 0.000088 -0.000222 -0.000448 -0.006698 8 H -0.029850 0.535025 -0.000372 0.003647 -0.000222 0.008125 9 H 0.000088 -0.000372 0.568336 -0.030237 -0.026916 -0.007698 10 H -0.000222 0.003647 -0.030237 0.535025 -0.029850 0.008125 11 H -0.000448 -0.000222 -0.026916 -0.029850 0.570510 -0.006698 12 H -0.006698 0.008125 -0.007698 0.008125 -0.006698 0.645622 13 H -0.000093 -0.000255 -0.000187 -0.000195 0.002726 -0.006591 14 H 0.002726 -0.000195 -0.000323 -0.000255 -0.000093 -0.006591 13 14 1 Br -0.043321 -0.043321 2 C 0.403065 0.403065 3 C -0.015616 -0.015616 4 C -0.028833 0.025002 5 C 0.025002 -0.028833 6 H -0.000323 -0.000187 7 H -0.000093 0.002726 8 H -0.000255 -0.000195 9 H -0.000187 -0.000323 10 H -0.000195 -0.000255 11 H 0.002726 -0.000093 12 H -0.006591 -0.006591 13 H 0.548942 -0.032682 14 H -0.032682 0.548942 Mulliken charges: 1 1 Br -0.084721 2 C -0.322242 3 C 0.132585 4 C -0.421646 5 C -0.421646 6 H 0.117176 7 H 0.114346 8 H 0.136510 9 H 0.117176 10 H 0.136510 11 H 0.114346 12 H 0.084886 13 H 0.148360 14 H 0.148360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.084721 2 C -0.025521 3 C 0.217472 4 C -0.053615 5 C -0.053615 APT charges: 1 1 Br -0.289821 2 C 0.330755 3 C 0.072783 4 C 0.039035 5 C 0.039035 6 H -0.016510 7 H -0.021740 8 H 0.008593 9 H -0.016510 10 H 0.008593 11 H -0.021740 12 H -0.066380 13 H -0.033047 14 H -0.033047 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.289821 2 C 0.264661 3 C 0.006403 4 C 0.009378 5 C 0.009378 Electronic spatial extent (au): = 845.4881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2837 Y= 0.4759 Z= 0.0000 Tot= 2.3328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8375 YY= -44.9905 ZZ= -46.3168 XY= -1.4130 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1226 YY= 0.7244 ZZ= -0.6018 XY= -1.4130 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.9700 YYY= 10.3175 ZZZ= 0.0000 XYY= 11.3958 XXY= -0.2449 XXZ= 0.0000 XZZ= 12.4236 YZZ= 5.2998 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.4650 YYYY= -217.7033 ZZZZ= -241.0306 XXXY= -80.3223 XXXZ= -0.0000 YYYX= -82.0106 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -139.6332 XXZZ= -148.6813 YYZZ= -75.4274 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.1123 N-N= 3.339904929069D+02 E-N=-7.186874662687D+03 KE= 2.728431721653D+03 Symmetry A' KE= 2.308628810121D+03 Symmetry A" KE= 4.198029115326D+02 Exact polarizability: 82.492 2.431 64.825 -0.000 0.000 66.424 Approx polarizability: 119.200 -6.121 95.444 -0.000 -0.000 92.904 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 --- -6.2102 -0.0198 -0.0177 -0.0159 6.6020 8.0195 Low frequencies --- 103.9461 169.2097 218.9460 Diagonal vibrational polarizability: 5.0765984 0.6949688 1.3564196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 103.9410 169.2091 218.9459 Red. masses -- 2.4567 4.1089 1.0779 Frc consts -- 0.0156 0.0693 0.0304 IR Inten -- 0.3390 1.0017 0.0111 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.00 0.05 0.11 0.06 0.00 0.00 0.00 0.01 2 6 -0.00 0.00 -0.18 0.00 -0.13 -0.00 -0.00 0.00 -0.02 3 6 -0.00 0.00 -0.03 -0.08 -0.06 -0.00 -0.00 0.00 -0.00 4 6 0.20 -0.02 -0.04 -0.26 -0.07 -0.01 0.05 -0.00 -0.00 5 6 -0.20 0.02 -0.04 -0.26 -0.07 0.01 -0.05 0.00 -0.00 6 1 -0.14 -0.06 0.13 -0.39 0.10 0.03 -0.28 0.31 -0.16 7 1 -0.45 0.03 -0.02 -0.15 -0.07 -0.00 0.33 0.01 -0.01 8 1 -0.15 0.10 -0.24 -0.38 -0.25 0.00 -0.26 -0.31 0.16 9 1 0.14 0.06 0.13 -0.39 0.10 -0.03 0.28 -0.31 -0.16 10 1 0.15 -0.10 -0.24 -0.38 -0.25 -0.00 0.26 0.31 0.16 11 1 0.45 -0.03 -0.02 -0.15 -0.07 0.00 -0.33 -0.01 -0.01 12 1 -0.00 0.00 0.12 0.00 0.08 -0.00 0.00 0.00 0.03 13 1 -0.04 0.15 -0.28 -0.01 -0.13 -0.00 -0.00 0.02 -0.03 14 1 0.04 -0.15 -0.28 -0.01 -0.13 0.00 0.00 -0.02 -0.03 4 5 6 A' A" A' Frequencies -- 239.4080 363.2102 370.3345 Red. masses -- 1.0632 1.9381 2.1136 Frc consts -- 0.0359 0.1506 0.1708 IR Inten -- 0.0456 0.1358 0.7475 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 2 6 0.01 0.01 0.00 -0.00 -0.00 0.16 -0.06 -0.11 -0.00 3 6 0.02 0.01 0.00 -0.00 -0.00 -0.12 -0.01 -0.13 0.00 4 6 0.03 -0.01 -0.01 0.08 0.11 -0.06 0.02 0.08 0.16 5 6 0.03 -0.01 0.01 -0.08 -0.11 -0.06 0.02 0.08 -0.16 6 1 -0.18 0.26 -0.17 -0.10 -0.09 0.12 -0.02 0.13 -0.42 7 1 0.44 -0.03 -0.01 -0.16 -0.23 -0.13 0.10 0.35 0.02 8 1 -0.16 -0.31 0.23 -0.11 -0.15 -0.07 -0.00 0.07 -0.30 9 1 -0.18 0.26 0.17 0.10 0.09 0.12 -0.02 0.13 0.42 10 1 -0.16 -0.31 -0.23 0.11 0.15 -0.07 -0.00 0.07 0.30 11 1 0.44 -0.03 0.01 0.16 0.23 -0.13 0.10 0.35 -0.02 12 1 0.02 0.00 0.00 -0.00 -0.00 -0.13 -0.02 -0.14 0.00 13 1 -0.00 0.01 0.00 -0.04 -0.35 0.40 -0.07 -0.11 0.00 14 1 -0.00 0.01 -0.00 0.04 0.35 0.40 -0.07 -0.11 -0.00 7 8 9 A' A' A' Frequencies -- 457.5953 611.7466 791.5672 Red. masses -- 3.3796 3.3042 3.0009 Frc consts -- 0.4169 0.7286 1.1079 IR Inten -- 6.3609 19.7477 9.5572 Atom AN X Y Z X Y Z X Y Z 1 35 -0.07 0.02 0.00 0.03 -0.03 0.00 -0.01 0.00 -0.00 2 6 0.27 -0.05 0.00 -0.21 0.34 0.00 0.20 0.14 0.00 3 6 0.30 -0.06 -0.00 0.14 -0.05 -0.00 -0.15 0.08 -0.00 4 6 -0.04 -0.02 0.04 -0.01 -0.06 0.07 -0.04 -0.11 0.19 5 6 -0.04 -0.02 -0.04 -0.01 -0.06 -0.07 -0.04 -0.11 -0.19 6 1 -0.16 0.12 0.19 -0.15 0.11 0.09 0.07 -0.25 -0.30 7 1 -0.24 0.03 0.01 -0.14 -0.01 -0.04 0.08 -0.22 -0.27 8 1 -0.16 -0.18 -0.36 -0.14 -0.22 -0.31 0.06 0.01 0.05 9 1 -0.16 0.12 -0.19 -0.15 0.11 -0.09 0.07 -0.25 0.30 10 1 -0.16 -0.18 0.36 -0.14 -0.22 0.31 0.06 0.01 -0.05 11 1 -0.24 0.03 -0.01 -0.14 -0.01 0.04 0.08 -0.22 0.27 12 1 0.35 0.03 -0.00 -0.03 -0.31 0.00 -0.11 0.13 0.00 13 1 0.15 -0.03 -0.01 -0.19 0.29 0.03 0.27 0.17 -0.02 14 1 0.15 -0.03 0.01 -0.19 0.29 -0.03 0.27 0.17 0.02 10 11 12 A" A" A' Frequencies -- 859.3454 940.1665 971.0866 Red. masses -- 1.4511 1.1755 2.0612 Frc consts -- 0.6314 0.6122 1.1452 IR Inten -- 2.5133 0.4363 6.5582 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.17 -0.00 -0.00 0.04 -0.13 -0.13 0.00 3 6 -0.00 -0.00 0.04 0.00 0.00 -0.03 0.08 0.15 0.00 4 6 -0.02 0.04 -0.05 0.04 -0.06 -0.03 0.03 0.03 0.12 5 6 0.02 -0.04 -0.05 -0.04 0.06 -0.03 0.03 0.03 -0.12 6 1 -0.06 0.06 0.08 0.10 -0.11 0.12 0.01 0.04 0.28 7 1 -0.09 -0.03 -0.04 0.10 -0.31 -0.29 -0.04 -0.36 -0.38 8 1 -0.06 -0.14 -0.18 0.03 0.12 0.41 -0.04 -0.10 0.08 9 1 0.06 -0.06 0.08 -0.10 0.11 0.12 0.01 0.04 -0.28 10 1 0.06 0.14 -0.18 -0.03 -0.12 0.41 -0.04 -0.10 -0.08 11 1 0.09 0.03 -0.04 -0.10 0.31 -0.29 -0.04 -0.36 0.38 12 1 -0.00 -0.00 -0.13 0.00 0.00 0.35 0.14 0.26 0.00 13 1 -0.12 0.57 -0.23 -0.06 0.13 -0.05 -0.13 -0.14 0.01 14 1 0.12 -0.57 -0.23 0.06 -0.13 -0.05 -0.13 -0.14 -0.01 13 14 15 A" A" A' Frequencies -- 971.5565 1072.3228 1086.0432 Red. masses -- 1.5337 1.3671 1.3275 Frc consts -- 0.8530 0.9262 0.9225 IR Inten -- 0.0014 1.9829 0.0395 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 -0.02 0.03 -0.00 3 6 0.00 0.00 -0.11 -0.00 0.00 0.14 0.12 -0.03 0.00 4 6 -0.07 -0.10 0.05 -0.04 0.01 -0.07 -0.08 -0.01 -0.00 5 6 0.07 0.10 0.05 0.04 -0.01 -0.07 -0.08 -0.01 0.00 6 1 -0.08 0.28 0.49 -0.01 0.04 0.14 0.10 -0.22 -0.24 7 1 -0.16 -0.11 -0.08 -0.06 -0.15 -0.16 0.17 0.02 0.01 8 1 -0.11 -0.15 -0.03 -0.05 -0.14 -0.07 0.09 0.21 0.20 9 1 0.08 -0.28 0.49 0.01 -0.04 0.14 0.10 -0.22 0.24 10 1 0.11 0.15 -0.03 0.05 0.14 -0.07 0.09 0.21 -0.20 11 1 0.16 0.11 -0.08 0.06 0.15 -0.16 0.17 0.02 -0.01 12 1 0.00 0.00 -0.36 -0.00 -0.00 0.17 0.39 0.41 0.00 13 1 -0.02 -0.06 0.01 0.60 -0.05 0.02 -0.30 0.01 0.01 14 1 0.02 0.06 0.01 -0.60 0.05 0.02 -0.30 0.01 -0.01 16 17 18 A' A" A' Frequencies -- 1211.3490 1223.9993 1260.6473 Red. masses -- 1.8652 1.2637 1.3288 Frc consts -- 1.6125 1.1155 1.2442 IR Inten -- 1.0156 0.5171 33.7647 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.05 -0.04 -0.00 0.00 0.00 -0.06 -0.13 -0.01 0.00 3 6 -0.02 0.20 0.00 0.00 -0.00 0.10 0.09 0.02 -0.00 4 6 0.04 -0.12 -0.03 -0.06 0.01 -0.03 -0.04 -0.01 -0.00 5 6 0.04 -0.12 0.03 0.06 -0.01 -0.03 -0.04 -0.01 0.00 6 1 -0.10 0.07 -0.24 -0.01 0.07 0.10 0.01 -0.07 -0.07 7 1 -0.06 0.23 0.25 -0.08 -0.06 -0.06 0.09 0.04 0.03 8 1 0.04 -0.06 -0.39 -0.05 -0.17 -0.14 0.05 0.11 0.07 9 1 -0.10 0.07 0.24 0.01 -0.07 0.10 0.01 -0.07 0.07 10 1 0.04 -0.06 0.39 0.05 0.17 -0.14 0.05 0.11 -0.07 11 1 -0.06 0.23 -0.25 0.08 0.06 -0.06 0.09 0.04 -0.03 12 1 0.14 0.45 0.00 -0.00 -0.00 0.56 0.03 -0.08 -0.00 13 1 -0.04 -0.04 -0.00 -0.48 -0.17 0.05 0.66 -0.07 0.06 14 1 -0.04 -0.04 0.00 0.48 0.17 0.05 0.66 -0.07 -0.06 19 20 21 A' A" A" Frequencies -- 1353.3545 1353.6935 1406.4058 Red. masses -- 1.4361 1.4859 1.2470 Frc consts -- 1.5497 1.6043 1.4532 IR Inten -- 28.8678 0.7780 8.9432 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.03 0.05 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.01 3 6 -0.10 -0.14 0.00 -0.00 -0.00 -0.19 -0.00 -0.00 0.03 4 6 0.05 0.01 0.01 -0.03 0.04 0.03 0.00 0.05 -0.09 5 6 0.05 0.01 -0.01 0.03 -0.04 0.03 -0.00 -0.05 -0.09 6 1 -0.01 0.09 0.14 -0.10 0.15 0.02 -0.13 0.13 0.36 7 1 -0.14 0.02 0.01 -0.05 0.12 0.14 -0.00 0.33 0.19 8 1 -0.04 -0.12 0.04 0.06 0.03 -0.08 0.14 0.14 0.37 9 1 -0.01 0.09 -0.14 0.10 -0.15 0.02 0.13 -0.13 0.36 10 1 -0.04 -0.12 -0.04 -0.06 -0.03 -0.08 -0.14 -0.14 0.37 11 1 -0.14 0.02 -0.01 0.05 -0.12 0.14 0.00 -0.33 0.19 12 1 0.45 0.73 -0.00 0.00 0.00 0.83 0.00 0.00 -0.06 13 1 0.21 0.03 0.02 0.21 0.10 -0.03 -0.04 -0.02 0.00 14 1 0.21 0.03 -0.02 -0.21 -0.10 -0.03 0.04 0.02 0.00 22 23 24 A' A' A" Frequencies -- 1424.0425 1475.0680 1487.4490 Red. masses -- 1.2195 1.0962 1.0401 Frc consts -- 1.4570 1.4053 1.3558 IR Inten -- 10.0986 3.4274 0.7489 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.01 -0.02 -0.00 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 4 6 -0.00 -0.06 0.08 -0.01 0.01 -0.01 0.04 -0.00 -0.00 5 6 -0.00 -0.06 -0.08 -0.01 0.01 0.01 -0.04 0.00 -0.00 6 1 -0.16 0.15 0.33 0.09 -0.12 0.05 0.10 -0.17 0.34 7 1 0.01 0.32 0.20 0.13 0.00 0.00 0.49 0.07 0.02 8 1 0.17 0.17 0.33 -0.07 -0.07 -0.11 -0.02 0.03 -0.31 9 1 -0.16 0.15 -0.33 0.09 -0.12 -0.05 -0.10 0.17 0.34 10 1 0.17 0.17 -0.33 -0.07 -0.07 0.11 0.02 -0.03 -0.31 11 1 0.01 0.32 -0.20 0.13 0.00 -0.00 -0.49 -0.07 0.02 12 1 -0.03 -0.05 0.00 0.03 0.04 -0.00 -0.00 -0.00 0.06 13 1 -0.05 0.10 -0.08 0.05 0.52 -0.40 0.00 0.00 -0.00 14 1 -0.05 0.10 0.08 0.05 0.52 0.40 -0.00 -0.00 -0.00 25 26 27 A" A' A' Frequencies -- 1494.8052 1506.8481 1511.6677 Red. masses -- 1.0507 1.0493 1.0585 Frc consts -- 1.3833 1.4037 1.4251 IR Inten -- 0.7767 14.9391 9.2977 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 3 6 -0.00 0.00 0.03 0.02 -0.03 0.00 -0.04 -0.03 0.00 4 6 0.01 0.03 0.02 0.02 -0.01 -0.02 -0.02 -0.01 -0.02 5 6 -0.01 -0.03 0.02 0.02 -0.01 0.02 -0.02 -0.01 0.02 6 1 -0.26 0.32 -0.02 -0.23 0.31 -0.27 -0.12 0.13 0.23 7 1 0.11 -0.23 -0.14 -0.26 -0.23 -0.13 0.40 -0.14 -0.10 8 1 0.26 0.38 -0.17 0.18 0.23 0.08 0.16 0.28 -0.34 9 1 0.26 -0.32 -0.02 -0.23 0.31 0.27 -0.12 0.13 -0.23 10 1 -0.26 -0.38 -0.17 0.18 0.23 -0.08 0.16 0.28 0.34 11 1 -0.11 0.23 -0.14 -0.26 -0.23 0.13 0.40 -0.14 0.10 12 1 0.00 0.00 -0.06 0.02 -0.03 -0.00 0.03 0.08 0.00 13 1 -0.03 -0.01 0.00 0.02 0.17 -0.13 -0.00 -0.04 0.04 14 1 0.03 0.01 0.00 0.02 0.17 0.13 -0.00 -0.04 -0.04 28 29 30 A' A" A' Frequencies -- 2964.0907 3024.9630 3028.9391 Red. masses -- 1.0816 1.0348 1.0359 Frc consts -- 5.5987 5.5789 5.5994 IR Inten -- 17.2977 35.7546 9.8326 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.07 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.00 -0.00 0.00 0.02 -0.03 -0.00 -0.01 0.03 5 6 0.01 -0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.03 6 1 -0.03 -0.02 0.00 0.32 0.24 -0.00 0.31 0.23 -0.00 7 1 0.00 0.03 -0.03 0.01 -0.27 0.37 0.02 -0.27 0.38 8 1 -0.04 0.03 0.00 -0.30 0.20 0.01 -0.30 0.20 0.01 9 1 -0.03 -0.02 -0.00 -0.32 -0.24 -0.00 0.31 0.23 0.00 10 1 -0.04 0.03 -0.00 0.30 -0.20 0.01 -0.30 0.20 -0.01 11 1 0.00 0.03 0.03 -0.01 0.27 0.37 0.02 -0.27 -0.38 12 1 0.84 -0.52 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 13 1 -0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.02 14 1 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.01 -0.02 31 32 33 A" A' A' Frequencies -- 3084.3526 3086.6205 3090.5808 Red. masses -- 1.1022 1.0987 1.0594 Frc consts -- 6.1777 6.1676 5.9621 IR Inten -- 13.7549 33.5429 21.0887 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.02 -0.05 -0.03 0.02 0.05 0.03 -0.01 -0.01 -0.01 5 6 0.02 0.05 -0.03 0.02 0.05 -0.03 -0.01 -0.01 0.01 6 1 -0.39 -0.29 -0.01 -0.37 -0.27 -0.01 0.11 0.08 0.00 7 1 0.02 -0.28 0.41 0.02 -0.28 0.40 -0.01 0.06 -0.09 8 1 0.08 -0.04 -0.01 0.13 -0.07 -0.01 0.04 -0.03 -0.00 9 1 0.39 0.29 -0.01 -0.37 -0.27 0.01 0.11 0.08 -0.00 10 1 -0.08 0.04 -0.01 0.13 -0.07 0.01 0.04 -0.03 0.00 11 1 -0.02 0.28 0.41 0.02 -0.28 -0.40 -0.01 0.06 0.09 12 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 0.00 13 1 0.00 -0.01 -0.01 -0.00 0.09 0.14 -0.01 0.38 0.57 14 1 -0.00 0.01 -0.01 -0.00 0.09 -0.14 -0.01 0.38 -0.57 34 35 36 A" A' A" Frequencies -- 3094.0500 3098.3831 3150.6844 Red. masses -- 1.1019 1.1006 1.1116 Frc consts -- 6.2151 6.2252 6.5015 IR Inten -- 2.9282 40.1012 4.9764 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.10 3 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 4 6 0.06 -0.02 -0.01 -0.06 0.02 0.01 0.00 -0.00 -0.00 5 6 -0.06 0.02 -0.01 -0.06 0.02 -0.01 -0.00 0.00 -0.00 6 1 0.24 0.20 -0.00 0.26 0.21 -0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.11 0.16 -0.01 -0.10 0.14 0.00 -0.01 0.01 8 1 0.49 -0.34 -0.03 0.48 -0.33 -0.03 0.01 -0.01 -0.00 9 1 -0.24 -0.20 -0.00 0.26 0.21 0.00 0.00 0.00 0.00 10 1 -0.49 0.34 -0.03 0.48 -0.33 0.03 -0.01 0.01 -0.00 11 1 0.01 0.11 0.16 -0.01 -0.10 -0.14 -0.00 0.01 0.01 12 1 0.00 -0.00 -0.00 0.09 -0.06 0.00 -0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 -0.04 -0.06 -0.01 0.40 0.58 14 1 -0.00 0.01 -0.01 0.00 -0.04 0.06 0.01 -0.40 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 324.065247 1113.349712 1193.565378 X 0.960100 0.000000 -0.279658 Y 0.279658 0.000000 0.960100 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26727 0.07780 0.07257 Rotational constants (GHZ): 5.56907 1.62100 1.51206 Zero-point vibrational energy 320350.8 (Joules/Mol) 76.56568 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.55 243.45 315.01 344.45 522.58 (Kelvin) 532.83 658.38 880.17 1138.89 1236.41 1352.69 1397.18 1397.85 1542.83 1562.57 1742.86 1761.06 1813.79 1947.18 1947.66 2023.50 2048.88 2122.29 2140.11 2150.69 2168.02 2174.95 4264.67 4352.25 4357.97 4437.70 4440.96 4446.66 4451.65 4457.88 4533.13 Zero-point correction= 0.122015 (Hartree/Particle) Thermal correction to Energy= 0.128744 Thermal correction to Enthalpy= 0.129688 Thermal correction to Gibbs Free Energy= 0.090600 Sum of electronic and zero-point Energies= -2731.927685 Sum of electronic and thermal Energies= -2731.920956 Sum of electronic and thermal Enthalpies= -2731.920012 Sum of electronic and thermal Free Energies= -2731.959101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.788 23.286 82.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.556 Vibrational 79.011 17.324 14.078 Vibration 1 0.605 1.946 3.379 Vibration 2 0.625 1.880 2.444 Vibration 3 0.647 1.812 1.968 Vibration 4 0.657 1.780 1.807 Vibration 5 0.737 1.548 1.108 Vibration 6 0.742 1.533 1.078 Vibration 7 0.816 1.344 0.773 Vibration 8 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.212377D-41 -41.672893 -95.955382 Total V=0 0.281932D+15 14.450144 33.272685 Vib (Bot) 0.145043D-54 -54.838502 -126.270317 Vib (Bot) 1 0.197293D+01 0.295111 0.679519 Vib (Bot) 2 0.119129D+01 0.076019 0.175040 Vib (Bot) 3 0.903834D+00 -0.043911 -0.101110 Vib (Bot) 4 0.819243D+00 -0.086587 -0.199374 Vib (Bot) 5 0.503558D+00 -0.297950 -0.686056 Vib (Bot) 6 0.491494D+00 -0.308482 -0.710305 Vib (Bot) 7 0.372437D+00 -0.428947 -0.987686 Vib (Bot) 8 0.241134D+00 -0.617742 -1.422403 Vib (V=0) 0.192546D+02 1.284534 2.957750 Vib (V=0) 1 0.253530D+01 0.404029 0.930312 Vib (V=0) 2 0.179197D+01 0.253330 0.583314 Vib (V=0) 3 0.153292D+01 0.185518 0.427172 Vib (V=0) 4 0.145977D+01 0.164285 0.378279 Vib (V=0) 5 0.120963D+01 0.082652 0.190312 Vib (V=0) 6 0.120112D+01 0.079586 0.183253 Vib (V=0) 7 0.112347D+01 0.050560 0.116418 Vib (V=0) 8 0.105511D+01 0.023297 0.053644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.234910D+06 5.370901 12.366956 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000902 -0.000000000 -0.000012447 2 6 -0.000015065 0.000000000 0.000010416 3 6 -0.000013350 0.000000000 -0.000021942 4 6 0.000095292 -0.000013800 0.000095197 5 6 0.000095292 0.000013800 0.000095197 6 1 -0.000057441 -0.000000868 -0.000039574 7 1 -0.000017214 -0.000014024 -0.000007967 8 1 -0.000000980 -0.000002519 -0.000033581 9 1 -0.000057441 0.000000868 -0.000039574 10 1 -0.000000980 0.000002519 -0.000033581 11 1 -0.000017214 0.000014024 -0.000007967 12 1 0.000007322 -0.000000000 -0.000011544 13 1 -0.000008660 -0.000031050 0.000003684 14 1 -0.000008660 0.000031050 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095292 RMS 0.000035599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069520 RMS 0.000016560 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 --- 0.00195 0.00267 0.00474 0.03403 0.04067 Eigenvalues --- 0.04190 0.04257 0.04521 0.04610 0.04628 Eigenvalues --- 0.04656 0.05663 0.10900 0.11965 0.12289 Eigenvalues --- 0.12471 0.12508 0.13676 0.14513 0.14835 Eigenvalues --- 0.16978 0.18147 0.18801 0.21531 0.27965 Eigenvalues --- 0.28009 0.29981 0.32291 0.33009 0.33210 Eigenvalues --- 0.33261 0.33424 0.34177 0.34254 0.34291 Eigenvalues --- 0.34792 Angle between quadratic step and forces= 66.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022435 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.70D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77496 0.00001 0.00000 0.00005 0.00005 3.77501 R2 2.87791 0.00003 0.00000 0.00003 0.00003 2.87794 R3 2.05404 -0.00002 0.00000 -0.00005 -0.00005 2.05399 R4 2.05404 -0.00002 0.00000 -0.00005 -0.00005 2.05399 R5 2.89328 0.00001 0.00000 0.00004 0.00004 2.89332 R6 2.89328 0.00001 0.00000 0.00004 0.00004 2.89332 R7 2.07982 -0.00001 0.00000 -0.00003 -0.00003 2.07979 R8 2.06419 -0.00007 0.00000 -0.00023 -0.00023 2.06396 R9 2.06311 0.00003 0.00000 0.00011 0.00011 2.06322 R10 2.06544 0.00002 0.00000 0.00006 0.00006 2.06550 R11 2.06419 -0.00007 0.00000 -0.00023 -0.00023 2.06396 R12 2.06544 0.00002 0.00000 0.00006 0.00006 2.06550 R13 2.06311 0.00003 0.00000 0.00011 0.00011 2.06322 A1 1.99584 -0.00000 0.00000 0.00000 0.00000 1.99585 A2 1.81515 -0.00000 0.00000 0.00005 0.00005 1.81520 A3 1.81515 -0.00000 0.00000 0.00005 0.00005 1.81520 A4 1.95561 0.00001 0.00000 0.00008 0.00008 1.95570 A5 1.95561 0.00001 0.00000 0.00008 0.00008 1.95570 A6 1.91653 -0.00003 0.00000 -0.00029 -0.00029 1.91625 A7 1.97126 0.00001 0.00000 0.00010 0.00010 1.97136 A8 1.97126 0.00001 0.00000 0.00010 0.00010 1.97136 A9 1.80104 -0.00001 0.00000 -0.00004 -0.00004 1.80100 A10 1.95499 -0.00001 0.00000 -0.00005 -0.00005 1.95494 A11 1.87677 -0.00000 0.00000 -0.00007 -0.00007 1.87671 A12 1.87677 -0.00000 0.00000 -0.00007 -0.00007 1.87671 A13 1.92806 0.00001 0.00000 0.00010 0.00010 1.92816 A14 1.93756 -0.00001 0.00000 -0.00009 -0.00009 1.93747 A15 1.94544 -0.00000 0.00000 -0.00004 -0.00004 1.94539 A16 1.88432 0.00000 0.00000 0.00006 0.00006 1.88437 A17 1.88297 0.00000 0.00000 0.00013 0.00013 1.88310 A18 1.88327 -0.00000 0.00000 -0.00015 -0.00015 1.88312 A19 1.92806 0.00001 0.00000 0.00010 0.00010 1.92816 A20 1.94544 -0.00000 0.00000 -0.00004 -0.00004 1.94539 A21 1.93756 -0.00001 0.00000 -0.00009 -0.00009 1.93747 A22 1.88297 0.00000 0.00000 0.00013 0.00013 1.88310 A23 1.88432 0.00000 0.00000 0.00006 0.00006 1.88437 A24 1.88327 -0.00000 0.00000 -0.00015 -0.00015 1.88312 D1 1.12053 -0.00000 0.00000 0.00005 0.00005 1.12059 D2 -1.12053 0.00000 0.00000 -0.00005 -0.00005 -1.12059 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.93936 -0.00001 0.00000 -0.00007 -0.00007 -0.93944 D5 3.10275 -0.00001 0.00000 -0.00018 -0.00018 3.10257 D6 1.08170 -0.00001 0.00000 -0.00013 -0.00013 1.08157 D7 -3.10275 0.00001 0.00000 0.00018 0.00018 -3.10257 D8 0.93936 0.00001 0.00000 0.00007 0.00007 0.93944 D9 -1.08170 0.00001 0.00000 0.00013 0.00013 -1.08157 D10 3.02118 -0.00000 0.00000 -0.00038 -0.00038 3.02080 D11 -1.17218 -0.00000 0.00000 -0.00030 -0.00030 -1.17248 D12 0.92789 -0.00001 0.00000 -0.00058 -0.00058 0.92731 D13 -1.01252 0.00001 0.00000 -0.00019 -0.00019 -1.01272 D14 1.07731 0.00001 0.00000 -0.00012 -0.00012 1.07719 D15 -3.10581 -0.00000 0.00000 -0.00040 -0.00040 -3.10621 D16 1.04581 -0.00000 0.00000 -0.00034 -0.00034 1.04547 D17 3.13564 0.00000 0.00000 -0.00027 -0.00027 3.13537 D18 -1.04747 -0.00001 0.00000 -0.00055 -0.00055 -1.04802 D19 -3.02118 0.00000 0.00000 0.00038 0.00038 -3.02080 D20 -0.92789 0.00001 0.00000 0.00058 0.00058 -0.92731 D21 1.17218 0.00000 0.00000 0.00030 0.00030 1.17248 D22 1.01252 -0.00001 0.00000 0.00019 0.00019 1.01272 D23 3.10581 0.00000 0.00000 0.00040 0.00040 3.10621 D24 -1.07731 -0.00001 0.00000 0.00012 0.00012 -1.07719 D25 -1.04581 0.00000 0.00000 0.00034 0.00034 -1.04547 D26 1.04747 0.00001 0.00000 0.00055 0.00055 1.04802 D27 -3.13564 -0.00000 0.00000 0.00027 0.00027 -3.13537 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-4.572110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9976 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5311 -DE/DX = 0.0 ! ! R7 R(3,12) 1.1006 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0923 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.093 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0923 -DE/DX = -0.0001 ! ! R12 R(5,7) 1.093 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 114.3535 -DE/DX = 0.0 ! ! A2 A(1,2,13) 104.0002 -DE/DX = 0.0 ! ! A3 A(1,2,14) 104.0002 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.0485 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.0485 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.8093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9446 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.9446 -DE/DX = 0.0 ! ! A9 A(2,3,12) 103.192 -DE/DX = 0.0 ! ! A10 A(4,3,5) 112.0128 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.5312 -DE/DX = 0.0 ! ! A12 A(5,3,12) 107.5312 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.4695 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0141 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.4653 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.9633 -DE/DX = 0.0 ! ! A17 A(9,4,11) 107.8863 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.9033 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.4695 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.4653 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.0141 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8863 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.9633 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9033 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.2018 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -64.2018 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) -53.8216 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 177.7747 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) 61.9766 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -177.7747 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) 53.8216 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -61.9766 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 173.1009 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -67.1607 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 53.1644 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.0132 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 61.7252 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -177.9496 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 59.9206 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.659 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -60.0158 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -173.1009 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -53.1644 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 67.1607 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 58.0132 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 177.9496 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.7252 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -59.9206 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 60.0158 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) -179.659 -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 0.917794D+00 0.233280D+01 0.778139D+01 x 0.154130D+00 0.391759D+00 0.130677D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.904760D+00 0.229967D+01 0.767087D+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 0.712467D+02 0.105577D+02 0.117470D+02 aniso 0.174399D+02 0.258433D+01 0.287545D+01 xx 0.688394D+02 0.102010D+02 0.113501D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.664235D+02 0.984295D+01 0.109518D+02 zx 0.779194D+01 0.115465D+01 0.128472D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.784772D+02 0.116291D+02 0.129391D+02 ---------------------------------------------------------------------- Dipole orientation: 35 -0.00000000 0.00000000 -0.00000000 6 -0.63394865 0.00000000 3.72134671 6 1.75134618 -0.00000000 5.33153665 6 3.33496524 2.39882212 5.00154774 6 3.33496524 -2.39882213 5.00154774 1 4.89614973 -2.42457499 6.35170235 1 2.20351795 -4.09947931 5.30756323 1 4.13438939 -2.50214482 3.10242198 1 4.89614973 2.42457498 6.35170235 1 4.13438939 2.50214482 3.10242198 1 2.20351796 4.09947931 5.30756323 1 1.01179613 -0.00000000 7.27542757 1 -1.77349143 1.68060605 4.03130324 1 -1.77349143 -1.68060605 4.03130324 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.917794D+00 0.233280D+01 0.778139D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.917794D+00 0.233280D+01 0.778139D+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 0.712467D+02 0.105577D+02 0.117470D+02 aniso 0.174399D+02 0.258433D+01 0.287545D+01 xx 0.665313D+02 0.985893D+01 0.109695D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.664235D+02 0.984295D+01 0.109518D+02 zx 0.575690D+01 0.853085D+00 0.949185D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.807853D+02 0.119711D+02 0.133197D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\08-Se p-2022\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H9Br 1-bromo-2-methylpropane (Cs)\\0,1\Br,0.,0.,0.\C, 0.,0.0000000003,1.997622047\C,1.3874108937,0.,2.625621493\C,2.18419924 58,1.2694020017,2.3127465778\C,2.184199245,-1.2694020023,2.3127465782\ H,3.118594518,-1.283029828,2.87833215\H,1.6211611977,-2.1693510262,2.5 729320948\H,2.4324577416,-1.3240780161,1.251002288\H,3.1185945189,1.28 30298269,2.8783321495\H,2.4324577425,1.3240780149,1.2510022876\H,1.621 1611991,2.169351026,2.5729320941\H,1.1743645968,0.0000000002,3.7053972 011\H,-0.5669109267,0.8893384215,2.26058288\H,-0.5669109273,-0.8893384 203,2.2605828803\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2732.0497003 \RMSD=7.858e-10\RMSF=3.560e-05\ZeroPoint=0.1220152\Thermal=0.1287439\E Tot=-2731.9209564\HTot=-2731.9200122\GTot=-2731.9591007\Dipole=0.15413 ,0.,0.9047599\DipoleDeriv=-0.1803472,0.,-0.0400419,0.,-0.1549218,0.,-0 .1231072,0.,-0.5341936,0.0885667,0.,0.0775064,0.,0.0321938,0.,0.227810 2,0.,0.8715051,0.1455427,0.,0.0735972,0.,0.1637834,0.,-0.1072892,0.,-0 .0909777,0.0206427,-0.0369326,0.000287,-0.033131,0.0120541,0.0509432,0 .0132988,0.0107897,0.084407,0.0206427,0.0369326,0.0002869,0.033131,0.0 120541,-0.0509432,0.0132988,-0.0107897,0.0844071,-0.1072573,0.0363053, -0.1003103,-0.0035759,0.0511752,-0.0153113,-0.1165542,0.0127854,0.0065 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 22 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 51.9 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 09:05:45 2022.