Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\CR\boat_part1.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- boat_part1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.38971 -0.41394 H 0. 1.56746 -1.47563 C -1.20637 1.0703 0.17839 H -2.12384 1.27636 -0.34039 H -1.28102 1.0963 1.24971 C 1.20637 1.0703 0.17839 H 1.28102 1.0963 1.24971 H 2.12384 1.27636 -0.34039 C 0. -1.38971 -0.41394 H 0. -1.56746 -1.47563 C -1.20637 -1.0703 0.17839 H -2.12384 -1.27636 -0.34039 H -1.28102 -1.0963 1.24971 C 1.20637 -1.0703 0.17839 H 1.28102 -1.0963 1.24971 H 2.12384 -1.27636 -0.34039 Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H13 and H5 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(3,4) 1.0739 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,11) 2.1406 estimate D2E/DX2 ! ! R7 R(5,13) 2.1926 estimate D2E/DX2 ! ! R8 R(6,7) 1.0742 estimate D2E/DX2 ! ! R9 R(6,8) 1.0739 estimate D2E/DX2 ! ! R10 R(6,14) 2.1406 estimate D2E/DX2 ! ! R11 R(7,15) 2.1926 estimate D2E/DX2 ! ! R12 R(9,10) 1.0765 estimate D2E/DX2 ! ! R13 R(9,11) 1.3814 estimate D2E/DX2 ! ! R14 R(9,14) 1.3814 estimate D2E/DX2 ! ! R15 R(11,12) 1.0739 estimate D2E/DX2 ! ! R16 R(11,13) 1.0742 estimate D2E/DX2 ! ! R17 R(14,15) 1.0742 estimate D2E/DX2 ! ! R18 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4571 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.4571 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.6915 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.6415 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8631 estimate D2E/DX2 ! ! A6 A(1,3,11) 103.3693 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.6923 estimate D2E/DX2 ! ! A8 A(4,3,11) 101.0623 estimate D2E/DX2 ! ! A9 A(5,3,11) 91.3869 estimate D2E/DX2 ! ! A10 A(3,5,13) 88.6131 estimate D2E/DX2 ! ! A11 A(1,6,7) 118.8631 estimate D2E/DX2 ! ! A12 A(1,6,8) 119.6415 estimate D2E/DX2 ! ! A13 A(1,6,14) 103.3693 estimate D2E/DX2 ! ! A14 A(7,6,8) 114.6923 estimate D2E/DX2 ! ! A15 A(7,6,14) 91.3869 estimate D2E/DX2 ! ! A16 A(8,6,14) 101.0623 estimate D2E/DX2 ! ! A17 A(6,7,15) 88.6131 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.4571 estimate D2E/DX2 ! ! A19 A(10,9,14) 117.4571 estimate D2E/DX2 ! ! A20 A(11,9,14) 121.6915 estimate D2E/DX2 ! ! A21 A(3,11,9) 103.3693 estimate D2E/DX2 ! ! A22 A(3,11,12) 101.0623 estimate D2E/DX2 ! ! A23 A(3,11,13) 91.3869 estimate D2E/DX2 ! ! A24 A(9,11,12) 119.6415 estimate D2E/DX2 ! ! A25 A(9,11,13) 118.8631 estimate D2E/DX2 ! ! A26 A(12,11,13) 114.6923 estimate D2E/DX2 ! ! A27 A(5,13,11) 88.6131 estimate D2E/DX2 ! ! A28 A(6,14,9) 103.3693 estimate D2E/DX2 ! ! A29 A(6,14,15) 91.3869 estimate D2E/DX2 ! ! A30 A(6,14,16) 101.0623 estimate D2E/DX2 ! ! A31 A(9,14,15) 118.8631 estimate D2E/DX2 ! ! A32 A(9,14,16) 119.6415 estimate D2E/DX2 ! ! A33 A(15,14,16) 114.6923 estimate D2E/DX2 ! ! A34 A(7,15,14) 88.6131 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -17.3472 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -166.942 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 93.8856 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -176.0153 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 34.3899 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -64.7825 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 166.942 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 17.3472 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -93.8856 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -34.3899 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 176.0153 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 64.7825 estimate D2E/DX2 ! ! D13 D(1,3,5,13) -106.1079 estimate D2E/DX2 ! ! D14 D(4,3,5,13) 102.8488 estimate D2E/DX2 ! ! D15 D(11,3,5,13) 0.0 estimate D2E/DX2 ! ! D16 D(1,3,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(1,3,11,12) -124.3633 estimate D2E/DX2 ! ! D18 D(1,3,11,13) 120.1367 estimate D2E/DX2 ! ! D19 D(4,3,11,9) 124.3633 estimate D2E/DX2 ! ! D20 D(4,3,11,12) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,11,13) -115.5 estimate D2E/DX2 ! ! D22 D(5,3,11,9) -120.1367 estimate D2E/DX2 ! ! D23 D(5,3,11,12) 115.5 estimate D2E/DX2 ! ! D24 D(5,3,11,13) 0.0 estimate D2E/DX2 ! ! D25 D(3,5,13,11) 0.0 estimate D2E/DX2 ! ! D26 D(1,6,7,15) 106.1079 estimate D2E/DX2 ! ! D27 D(8,6,7,15) -102.8488 estimate D2E/DX2 ! ! D28 D(14,6,7,15) 0.0 estimate D2E/DX2 ! ! D29 D(1,6,14,9) 0.0 estimate D2E/DX2 ! ! D30 D(1,6,14,15) -120.1367 estimate D2E/DX2 ! ! D31 D(1,6,14,16) 124.3633 estimate D2E/DX2 ! ! D32 D(7,6,14,9) 120.1367 estimate D2E/DX2 ! ! D33 D(7,6,14,15) 0.0 estimate D2E/DX2 ! ! D34 D(7,6,14,16) -115.5 estimate D2E/DX2 ! ! D35 D(8,6,14,9) -124.3633 estimate D2E/DX2 ! ! D36 D(8,6,14,15) 115.5 estimate D2E/DX2 ! ! D37 D(8,6,14,16) 0.0 estimate D2E/DX2 ! ! D38 D(6,7,15,14) 0.0 estimate D2E/DX2 ! ! D39 D(10,9,11,3) -93.8856 estimate D2E/DX2 ! ! D40 D(10,9,11,12) 17.3472 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 166.942 estimate D2E/DX2 ! ! D42 D(14,9,11,3) 64.7825 estimate D2E/DX2 ! ! D43 D(14,9,11,12) 176.0153 estimate D2E/DX2 ! ! D44 D(14,9,11,13) -34.3899 estimate D2E/DX2 ! ! D45 D(10,9,14,6) 93.8856 estimate D2E/DX2 ! ! D46 D(10,9,14,15) -166.942 estimate D2E/DX2 ! ! D47 D(10,9,14,16) -17.3472 estimate D2E/DX2 ! ! D48 D(11,9,14,6) -64.7825 estimate D2E/DX2 ! ! D49 D(11,9,14,15) 34.3899 estimate D2E/DX2 ! ! D50 D(11,9,14,16) -176.0153 estimate D2E/DX2 ! ! D51 D(3,11,13,5) 0.0 estimate D2E/DX2 ! ! D52 D(9,11,13,5) 106.1079 estimate D2E/DX2 ! ! D53 D(12,11,13,5) -102.8488 estimate D2E/DX2 ! ! D54 D(6,14,15,7) 0.0 estimate D2E/DX2 ! ! D55 D(9,14,15,7) -106.1079 estimate D2E/DX2 ! ! D56 D(16,14,15,7) 102.8488 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 C 1.381378 2.106716 0.000000 4 H 2.128129 2.425730 1.073931 0.000000 5 H 2.120100 3.048025 1.074235 1.808639 0.000000 6 C 1.381378 2.106716 2.412746 3.376666 2.708421 7 H 2.120100 3.048025 2.708421 3.762166 2.562044 8 H 2.128129 2.425730 3.376666 4.247670 3.762166 9 C 2.779426 3.141978 2.803186 3.409405 3.254074 10 H 3.141978 3.134910 3.338989 3.726491 4.020456 11 C 2.803186 3.338989 2.140602 2.572489 2.418154 12 H 3.409405 3.726491 2.572489 2.552726 2.977967 13 H 3.254074 4.020456 2.418154 2.977967 2.192602 14 C 2.803186 3.338989 3.225449 4.106854 3.468289 15 H 3.254074 4.020456 3.468289 4.444210 3.372176 16 H 3.409405 3.726491 4.106854 4.955715 4.444210 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.073931 1.808639 0.000000 9 C 2.803186 3.254074 3.409405 0.000000 10 H 3.338989 4.020456 3.726491 1.076465 0.000000 11 C 3.225449 3.468289 4.106854 1.381378 2.106716 12 H 4.106854 4.444210 4.955715 2.128129 2.425730 13 H 3.468289 3.372176 4.444210 2.120100 3.048025 14 C 2.140602 2.418154 2.572489 1.381378 2.106716 15 H 2.418154 2.192602 2.977967 2.120100 3.048025 16 H 2.572489 2.977967 2.552726 2.128129 2.425730 11 12 13 14 15 11 C 0.000000 12 H 1.073931 0.000000 13 H 1.074235 1.808639 0.000000 14 C 2.412746 3.376666 2.708421 0.000000 15 H 2.708421 3.762166 2.562044 1.074235 0.000000 16 H 3.376666 4.247670 3.762166 1.073931 1.808639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349244 3.7577918 2.3798487 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8223257820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.95D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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(RHF) = -231.602802350 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03911 -0.94463 -0.87856 Alpha occ. eigenvalues -- -0.77579 -0.72505 -0.66471 -0.62742 -0.61204 Alpha occ. eigenvalues -- -0.56353 -0.54064 -0.52287 -0.50446 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31334 -0.29219 Alpha virt. eigenvalues -- 0.14574 0.17051 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31831 0.34065 0.35701 0.37644 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48114 0.53562 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84103 0.87171 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00485 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08302 1.09470 1.12972 1.16182 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25799 1.31750 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36839 1.37293 1.37367 1.40827 1.41334 Alpha virt. eigenvalues -- 1.43860 1.46704 1.47400 1.61220 1.78593 Alpha virt. eigenvalues -- 1.84886 1.86627 1.97382 2.11078 2.63455 Alpha virt. eigenvalues -- 2.69547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282024 0.407750 0.439228 -0.044242 -0.054307 0.439228 2 H 0.407750 0.469676 -0.043440 -0.002368 0.002372 -0.043440 3 C 0.439228 -0.043440 5.341889 0.392464 0.395209 -0.105799 4 H -0.044242 -0.002368 0.392464 0.468334 -0.023479 0.003246 5 H -0.054307 0.002372 0.395209 -0.023479 0.477385 0.000913 6 C 0.439228 -0.043440 -0.105799 0.003246 0.000913 5.341889 7 H -0.054307 0.002372 0.000913 -0.000029 0.001743 0.395209 8 H -0.044242 -0.002368 0.003246 -0.000059 -0.000029 0.392464 9 C -0.086020 -0.000295 -0.032956 0.000417 -0.000076 -0.032956 10 H -0.000295 0.000041 0.000473 -0.000007 -0.000006 0.000473 11 C -0.032956 0.000473 0.081199 -0.009475 -0.016254 -0.020000 12 H 0.000417 -0.000007 -0.009475 -0.000080 0.000225 0.000120 13 H -0.000076 -0.000006 -0.016254 0.000225 -0.001569 0.000332 14 C -0.032956 0.000473 -0.020000 0.000120 0.000332 0.081199 15 H -0.000076 -0.000006 0.000332 -0.000004 -0.000069 -0.016254 16 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.009475 7 8 9 10 11 12 1 C -0.054307 -0.044242 -0.086020 -0.000295 -0.032956 0.000417 2 H 0.002372 -0.002368 -0.000295 0.000041 0.000473 -0.000007 3 C 0.000913 0.003246 -0.032956 0.000473 0.081199 -0.009475 4 H -0.000029 -0.000059 0.000417 -0.000007 -0.009475 -0.000080 5 H 0.001743 -0.000029 -0.000076 -0.000006 -0.016254 0.000225 6 C 0.395209 0.392464 -0.032956 0.000473 -0.020000 0.000120 7 H 0.477385 -0.023479 -0.000076 -0.000006 0.000332 -0.000004 8 H -0.023479 0.468334 0.000417 -0.000007 0.000120 -0.000001 9 C -0.000076 0.000417 5.282024 0.407750 0.439228 -0.044242 10 H -0.000006 -0.000007 0.407750 0.469676 -0.043440 -0.002368 11 C 0.000332 0.000120 0.439228 -0.043440 5.341889 0.392464 12 H -0.000004 -0.000001 -0.044242 -0.002368 0.392464 0.468334 13 H -0.000069 -0.000004 -0.054307 0.002372 0.395209 -0.023479 14 C -0.016254 -0.009475 0.439228 -0.043440 -0.105799 0.003246 15 H -0.001569 0.000225 -0.054307 0.002372 0.000913 -0.000029 16 H 0.000225 -0.000080 -0.044242 -0.002368 0.003246 -0.000059 13 14 15 16 1 C -0.000076 -0.032956 -0.000076 0.000417 2 H -0.000006 0.000473 -0.000006 -0.000007 3 C -0.016254 -0.020000 0.000332 0.000120 4 H 0.000225 0.000120 -0.000004 -0.000001 5 H -0.001569 0.000332 -0.000069 -0.000004 6 C 0.000332 0.081199 -0.016254 -0.009475 7 H -0.000069 -0.016254 -0.001569 0.000225 8 H -0.000004 -0.009475 0.000225 -0.000080 9 C -0.054307 0.439228 -0.054307 -0.044242 10 H 0.002372 -0.043440 0.002372 -0.002368 11 C 0.395209 -0.105799 0.000913 0.003246 12 H -0.023479 0.003246 -0.000029 -0.000059 13 H 0.477385 0.000913 0.001743 -0.000029 14 C 0.000913 5.341889 0.395209 0.392464 15 H 0.001743 0.395209 0.477385 -0.023479 16 H -0.000029 0.392464 -0.023479 0.468334 Mulliken charges: 1 1 C -0.219587 2 H 0.208779 3 C -0.427148 4 H 0.214938 5 H 0.217615 6 C -0.427148 7 H 0.217615 8 H 0.214938 9 C -0.219587 10 H 0.208779 11 C -0.427148 12 H 0.214938 13 H 0.217615 14 C -0.427148 15 H 0.217615 16 H 0.214938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010808 3 C 0.005404 6 C 0.005404 9 C -0.010808 11 C 0.005404 14 C 0.005404 Electronic spatial extent (au): = 587.8619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7156 YY= -44.8198 ZZ= -36.1417 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1768 YY= -5.9274 ZZ= 2.7507 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4205 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2522 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7707 YYYY= -435.2675 ZZZZ= -89.1425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4890 XXZZ= -68.2278 YYZZ= -76.0046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288223257820D+02 E-N=-9.959903537483D+02 KE= 2.312133751692D+02 Symmetry A1 KE= 7.439069224503D+01 Symmetry A2 KE= 3.974676668832D+01 Symmetry B1 KE= 4.104610062454D+01 Symmetry B2 KE= 7.602981561134D+01 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 0.000000000 0.000126135 -0.000044133 2 1 0.000000000 -0.000052084 0.000067337 3 6 -0.000028574 -0.000062265 -0.000023275 4 1 -0.000000786 0.000009873 0.000007951 5 1 0.000004287 -0.000002932 0.000003722 6 6 0.000028574 -0.000062265 -0.000023275 7 1 -0.000004287 -0.000002932 0.000003722 8 1 0.000000786 0.000009873 0.000007951 9 6 0.000000000 -0.000126135 -0.000044133 10 1 0.000000000 0.000052084 0.000067337 11 6 -0.000028574 0.000062265 -0.000023275 12 1 -0.000000786 -0.000009873 0.000007951 13 1 0.000004287 0.000002932 0.000003722 14 6 0.000028574 0.000062265 -0.000023275 15 1 -0.000004287 0.000002932 0.000003722 16 1 0.000000786 -0.000009873 0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126135 RMS 0.000038719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075012 RMS 0.000013055 Search for a local minimum. Step number 1 out of a maximum of 100 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 --- 0.00622 0.01270 0.02413 0.02444 0.03383 Eigenvalues --- 0.03593 0.03744 0.03983 0.04492 0.04517 Eigenvalues --- 0.04845 0.04905 0.05554 0.06354 0.06918 Eigenvalues --- 0.06974 0.07164 0.07726 0.07752 0.07919 Eigenvalues --- 0.08650 0.09012 0.09375 0.11249 0.14732 Eigenvalues --- 0.15210 0.15263 0.19938 0.33292 0.33629 Eigenvalues --- 0.36425 0.36425 0.36690 0.36693 0.36738 Eigenvalues --- 0.36738 0.36738 0.36738 0.40048 0.46002 Eigenvalues --- 0.47873 0.48851 RFO step: Lambda=-1.67816040D-07 EMin= 6.22227548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008788 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 -0.00008 0.00000 -0.00021 -0.00021 2.03402 R2 2.61043 0.00003 0.00000 0.00005 0.00005 2.61048 R3 2.61043 0.00003 0.00000 0.00005 0.00005 2.61048 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 4.04515 -0.00001 0.00000 -0.00021 -0.00021 4.04495 R7 4.14342 -0.00001 0.00000 -0.00022 -0.00022 4.14320 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 R10 4.04515 -0.00001 0.00000 -0.00021 -0.00021 4.04495 R11 4.14342 -0.00001 0.00000 -0.00022 -0.00022 4.14320 R12 2.03422 -0.00008 0.00000 -0.00021 -0.00021 2.03402 R13 2.61043 0.00003 0.00000 0.00005 0.00005 2.61048 R14 2.61043 0.00003 0.00000 0.00005 0.00005 2.61048 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 A1 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A2 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A3 2.12392 0.00000 0.00000 0.00001 0.00001 2.12393 A4 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A5 2.07455 -0.00001 0.00000 -0.00009 -0.00009 2.07446 A6 1.80414 0.00000 0.00000 0.00013 0.00013 1.80427 A7 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 A8 1.76387 0.00000 0.00000 0.00006 0.00006 1.76393 A9 1.59500 0.00000 0.00000 0.00000 0.00000 1.59500 A10 1.54659 0.00000 0.00000 0.00000 0.00000 1.54659 A11 2.07455 -0.00001 0.00000 -0.00009 -0.00009 2.07446 A12 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A13 1.80414 0.00000 0.00000 0.00013 0.00013 1.80427 A14 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 A15 1.59500 0.00000 0.00000 0.00000 0.00000 1.59500 A16 1.76387 0.00000 0.00000 0.00006 0.00006 1.76393 A17 1.54659 0.00000 0.00000 0.00000 0.00000 1.54659 A18 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A19 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A20 2.12392 0.00000 0.00000 0.00001 0.00001 2.12393 A21 1.80414 0.00000 0.00000 0.00013 0.00013 1.80427 A22 1.76387 0.00000 0.00000 0.00006 0.00006 1.76393 A23 1.59500 0.00000 0.00000 0.00000 0.00000 1.59500 A24 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A25 2.07455 -0.00001 0.00000 -0.00009 -0.00009 2.07446 A26 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 A27 1.54659 0.00000 0.00000 0.00000 0.00000 1.54659 A28 1.80414 0.00000 0.00000 0.00013 0.00013 1.80427 A29 1.59500 0.00000 0.00000 0.00000 0.00000 1.59500 A30 1.76387 0.00000 0.00000 0.00006 0.00006 1.76393 A31 2.07455 -0.00001 0.00000 -0.00009 -0.00009 2.07446 A32 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A33 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 A34 1.54659 0.00000 0.00000 0.00000 0.00000 1.54659 D1 -0.30277 -0.00002 0.00000 -0.00062 -0.00062 -0.30338 D2 -2.91369 -0.00001 0.00000 -0.00039 -0.00039 -2.91408 D3 1.63861 -0.00001 0.00000 -0.00044 -0.00044 1.63817 D4 -3.07205 0.00000 0.00000 0.00011 0.00011 -3.07194 D5 0.60022 0.00001 0.00000 0.00033 0.00033 0.60055 D6 -1.13067 0.00001 0.00000 0.00029 0.00029 -1.13038 D7 2.91369 0.00001 0.00000 0.00039 0.00039 2.91408 D8 0.30277 0.00002 0.00000 0.00062 0.00062 0.30338 D9 -1.63861 0.00001 0.00000 0.00044 0.00044 -1.63817 D10 -0.60022 -0.00001 0.00000 -0.00033 -0.00033 -0.60055 D11 3.07205 0.00000 0.00000 -0.00011 -0.00011 3.07194 D12 1.13067 -0.00001 0.00000 -0.00029 -0.00029 1.13038 D13 -1.85193 0.00000 0.00000 -0.00014 -0.00014 -1.85207 D14 1.79505 0.00000 0.00000 0.00006 0.00006 1.79511 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.17055 -0.00001 0.00000 -0.00011 -0.00011 -2.17066 D18 2.09678 -0.00001 0.00000 -0.00008 -0.00008 2.09671 D19 2.17055 0.00001 0.00000 0.00011 0.00011 2.17066 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -2.01586 0.00000 0.00000 0.00003 0.00003 -2.01583 D22 -2.09678 0.00001 0.00000 0.00008 0.00008 -2.09671 D23 2.01586 0.00000 0.00000 -0.00003 -0.00003 2.01583 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.85193 0.00000 0.00000 0.00014 0.00014 1.85207 D27 -1.79505 0.00000 0.00000 -0.00006 -0.00006 -1.79511 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09678 0.00001 0.00000 0.00008 0.00008 -2.09671 D31 2.17055 0.00001 0.00000 0.00011 0.00011 2.17066 D32 2.09678 -0.00001 0.00000 -0.00008 -0.00008 2.09671 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.01586 0.00000 0.00000 0.00003 0.00003 -2.01583 D35 -2.17055 -0.00001 0.00000 -0.00011 -0.00011 -2.17066 D36 2.01586 0.00000 0.00000 -0.00003 -0.00003 2.01583 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.63861 0.00001 0.00000 0.00044 0.00044 -1.63817 D40 0.30277 0.00002 0.00000 0.00062 0.00062 0.30338 D41 2.91369 0.00001 0.00000 0.00039 0.00039 2.91408 D42 1.13067 -0.00001 0.00000 -0.00029 -0.00029 1.13038 D43 3.07205 0.00000 0.00000 -0.00011 -0.00011 3.07194 D44 -0.60022 -0.00001 0.00000 -0.00033 -0.00033 -0.60055 D45 1.63861 -0.00001 0.00000 -0.00044 -0.00044 1.63817 D46 -2.91369 -0.00001 0.00000 -0.00039 -0.00039 -2.91408 D47 -0.30277 -0.00002 0.00000 -0.00062 -0.00062 -0.30338 D48 -1.13067 0.00001 0.00000 0.00029 0.00029 -1.13038 D49 0.60022 0.00001 0.00000 0.00033 0.00033 0.60055 D50 -3.07205 0.00000 0.00000 0.00011 0.00011 -3.07194 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.85193 0.00000 0.00000 0.00014 0.00014 1.85207 D53 -1.79505 0.00000 0.00000 -0.00006 -0.00006 -1.79511 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.85193 0.00000 0.00000 -0.00014 -0.00014 -1.85207 D56 1.79505 0.00000 0.00000 0.00006 0.00006 1.79511 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-8.390280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3814 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1406 -DE/DX = 0.0 ! ! R7 R(5,13) 2.1926 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(6,14) 2.1406 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1926 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0765 -DE/DX = -0.0001 ! ! R13 R(9,11) 1.3814 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3814 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4571 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4571 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6915 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6415 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8631 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.3693 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.6923 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.0623 -DE/DX = 0.0 ! ! A9 A(5,3,11) 91.3869 -DE/DX = 0.0 ! ! A10 A(3,5,13) 88.6131 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8631 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.6415 -DE/DX = 0.0 ! ! A13 A(1,6,14) 103.3693 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.6923 -DE/DX = 0.0 ! ! A15 A(7,6,14) 91.3869 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.0623 -DE/DX = 0.0 ! ! A17 A(6,7,15) 88.6131 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4571 -DE/DX = 0.0 ! ! A19 A(10,9,14) 117.4571 -DE/DX = 0.0 ! ! A20 A(11,9,14) 121.6915 -DE/DX = 0.0 ! ! A21 A(3,11,9) 103.3693 -DE/DX = 0.0 ! ! A22 A(3,11,12) 101.0623 -DE/DX = 0.0 ! ! A23 A(3,11,13) 91.3869 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.6415 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8631 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.6923 -DE/DX = 0.0 ! ! A27 A(5,13,11) 88.6131 -DE/DX = 0.0 ! ! A28 A(6,14,9) 103.3693 -DE/DX = 0.0 ! ! A29 A(6,14,15) 91.3869 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.0623 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8631 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.6415 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.6923 -DE/DX = 0.0 ! ! A34 A(7,15,14) 88.6131 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -17.3472 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.942 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 93.8856 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -176.0153 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 34.3899 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -64.7825 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 166.942 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 17.3472 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -93.8856 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -34.3899 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 176.0153 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 64.7825 -DE/DX = 0.0 ! ! D13 D(1,3,5,13) -106.1079 -DE/DX = 0.0 ! ! D14 D(4,3,5,13) 102.8488 -DE/DX = 0.0 ! ! D15 D(11,3,5,13) 0.0 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -124.3633 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 120.1367 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 124.3633 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -115.5 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) -120.1367 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) 115.5 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) 0.0 -DE/DX = 0.0 ! ! D25 D(3,5,13,11) 0.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,15) 106.1079 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -102.8488 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) 0.0 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -120.1367 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 124.3633 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 120.1367 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.5 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) -124.3633 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.5 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -93.8856 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 17.3472 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 166.942 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 64.7825 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 176.0153 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -34.3899 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 93.8856 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -166.942 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -17.3472 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -64.7825 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 34.3899 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -176.0153 -DE/DX = 0.0 ! ! D51 D(3,11,13,5) 0.0 -DE/DX = 0.0 ! ! D52 D(9,11,13,5) 106.1079 -DE/DX = 0.0 ! ! D53 D(12,11,13,5) -102.8488 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0 -DE/DX = 0.0 ! ! D55 D(9,14,15,7) -106.1079 -DE/DX = 0.0 ! ! D56 D(16,14,15,7) 102.8488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 C 1.381378 2.106716 0.000000 4 H 2.128129 2.425730 1.073931 0.000000 5 H 2.120100 3.048025 1.074235 1.808639 0.000000 6 C 1.381378 2.106716 2.412746 3.376666 2.708421 7 H 2.120100 3.048025 2.708421 3.762166 2.562044 8 H 2.128129 2.425730 3.376666 4.247670 3.762166 9 C 2.779426 3.141978 2.803186 3.409405 3.254074 10 H 3.141978 3.134910 3.338989 3.726491 4.020456 11 C 2.803186 3.338989 2.140602 2.572489 2.418154 12 H 3.409405 3.726491 2.572489 2.552726 2.977967 13 H 3.254074 4.020456 2.418154 2.977967 2.192602 14 C 2.803186 3.338989 3.225449 4.106854 3.468289 15 H 3.254074 4.020456 3.468289 4.444210 3.372176 16 H 3.409405 3.726491 4.106854 4.955715 4.444210 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.073931 1.808639 0.000000 9 C 2.803186 3.254074 3.409405 0.000000 10 H 3.338989 4.020456 3.726491 1.076465 0.000000 11 C 3.225449 3.468289 4.106854 1.381378 2.106716 12 H 4.106854 4.444210 4.955715 2.128129 2.425730 13 H 3.468289 3.372176 4.444210 2.120100 3.048025 14 C 2.140602 2.418154 2.572489 1.381378 2.106716 15 H 2.418154 2.192602 2.977967 2.120100 3.048025 16 H 2.572489 2.977967 2.552726 2.128129 2.425730 11 12 13 14 15 11 C 0.000000 12 H 1.073931 0.000000 13 H 1.074235 1.808639 0.000000 14 C 2.412746 3.376666 2.708421 0.000000 15 H 2.708421 3.762166 2.562044 1.074235 0.000000 16 H 3.376666 4.247670 3.762166 1.073931 1.808639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349244 3.7577918 2.3798487 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|YLL113|11-Dec-2015 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||boa t_part1||0,1|C,0.,1.389713,-0.413937|H,0.,1.567455,-1.475627|C,-1.2063 73,1.070301,0.178385|H,-2.123835,1.276363,-0.340392|H,-1.281022,1.0963 01,1.249708|C,1.206373,1.070301,0.178385|H,1.281022,1.096301,1.249708| H,2.123835,1.276363,-0.340392|C,0.,-1.389713,-0.413937|H,0.,-1.567455, -1.475627|C,-1.206373,-1.070301,0.178385|H,-2.123835,-1.276363,-0.3403 92|H,-1.281022,-1.096301,1.249708|C,1.206373,-1.070301,0.178385|H,1.28 1022,-1.096301,1.249708|H,2.123835,-1.276363,-0.340392||Version=EM64W- G09RevD.01|State=1-A1|HF=-231.6028024|RMSD=2.231e-009|RMSF=3.872e-005| Dipole=0.,0.,0.0622527|Quadrupole=2.3618721,-4.4069132,2.0450411,0.,0. ,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 19:17:16 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\CR\boat_part1.chk" ---------- boat_part1 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,1.389713,-0.413937 H,0,0.,1.567455,-1.475627 C,0,-1.206373,1.070301,0.178385 H,0,-2.123835,1.276363,-0.340392 H,0,-1.281022,1.096301,1.249708 C,0,1.206373,1.070301,0.178385 H,0,1.281022,1.096301,1.249708 H,0,2.123835,1.276363,-0.340392 C,0,0.,-1.389713,-0.413937 H,0,0.,-1.567455,-1.475627 C,0,-1.206373,-1.070301,0.178385 H,0,-2.123835,-1.276363,-0.340392 H,0,-1.281022,-1.096301,1.249708 C,0,1.206373,-1.070301,0.178385 H,0,1.281022,-1.096301,1.249708 H,0,2.123835,-1.276363,-0.340392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3814 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1406 calculate D2E/DX2 analytically ! ! R7 R(5,13) 2.1926 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.1406 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1926 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0765 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4571 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4571 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.6915 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6415 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8631 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.3693 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6923 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.0623 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 91.3869 calculate D2E/DX2 analytically ! ! A10 A(3,5,13) 88.6131 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8631 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 103.3693 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.6923 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 91.3869 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 101.0623 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 88.6131 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4571 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.4571 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 121.6915 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 103.3693 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 101.0623 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 91.3869 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.6415 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8631 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 114.6923 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 88.6131 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 103.3693 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 91.3869 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.0623 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.8631 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 119.6415 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.6923 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 88.6131 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.3472 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.942 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 93.8856 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -176.0153 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 34.3899 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -64.7825 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 166.942 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 17.3472 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -93.8856 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -34.3899 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 176.0153 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 64.7825 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,13) -106.1079 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,13) 102.8488 calculate D2E/DX2 analytically ! ! D15 D(11,3,5,13) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -124.3633 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 120.1367 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 124.3633 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -115.5 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) -120.1367 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) 115.5 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,5,13,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,15) 106.1079 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,15) -102.8488 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -120.1367 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 124.3633 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) 120.1367 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) -115.5 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) -124.3633 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 115.5 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -93.8856 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 17.3472 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 166.942 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 64.7825 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 176.0153 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -34.3899 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 93.8856 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -166.942 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -17.3472 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -64.7825 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 34.3899 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -176.0153 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,5) 0.0 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,5) 106.1079 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,5) -102.8488 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,7) 0.0 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,7) -106.1079 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,7) 102.8488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 C 1.381378 2.106716 0.000000 4 H 2.128129 2.425730 1.073931 0.000000 5 H 2.120100 3.048025 1.074235 1.808639 0.000000 6 C 1.381378 2.106716 2.412746 3.376666 2.708421 7 H 2.120100 3.048025 2.708421 3.762166 2.562044 8 H 2.128129 2.425730 3.376666 4.247670 3.762166 9 C 2.779426 3.141978 2.803186 3.409405 3.254074 10 H 3.141978 3.134910 3.338989 3.726491 4.020456 11 C 2.803186 3.338989 2.140602 2.572489 2.418154 12 H 3.409405 3.726491 2.572489 2.552726 2.977967 13 H 3.254074 4.020456 2.418154 2.977967 2.192602 14 C 2.803186 3.338989 3.225449 4.106854 3.468289 15 H 3.254074 4.020456 3.468289 4.444210 3.372176 16 H 3.409405 3.726491 4.106854 4.955715 4.444210 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.073931 1.808639 0.000000 9 C 2.803186 3.254074 3.409405 0.000000 10 H 3.338989 4.020456 3.726491 1.076465 0.000000 11 C 3.225449 3.468289 4.106854 1.381378 2.106716 12 H 4.106854 4.444210 4.955715 2.128129 2.425730 13 H 3.468289 3.372176 4.444210 2.120100 3.048025 14 C 2.140602 2.418154 2.572489 1.381378 2.106716 15 H 2.418154 2.192602 2.977967 2.120100 3.048025 16 H 2.572489 2.977967 2.552726 2.128129 2.425730 11 12 13 14 15 11 C 0.000000 12 H 1.073931 0.000000 13 H 1.074235 1.808639 0.000000 14 C 2.412746 3.376666 2.708421 0.000000 15 H 2.708421 3.762166 2.562044 1.074235 0.000000 16 H 3.376666 4.247670 3.762166 1.073931 1.808639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.389713 -0.413937 2 1 0 0.000000 1.567455 -1.475627 3 6 0 -1.206373 1.070301 0.178385 4 1 0 -2.123835 1.276363 -0.340392 5 1 0 -1.281022 1.096301 1.249708 6 6 0 1.206373 1.070301 0.178385 7 1 0 1.281022 1.096301 1.249708 8 1 0 2.123835 1.276363 -0.340392 9 6 0 0.000000 -1.389713 -0.413937 10 1 0 0.000000 -1.567455 -1.475627 11 6 0 -1.206373 -1.070301 0.178385 12 1 0 -2.123835 -1.276363 -0.340392 13 1 0 -1.281022 -1.096301 1.249708 14 6 0 1.206373 -1.070301 0.178385 15 1 0 1.281022 -1.096301 1.249708 16 1 0 2.123835 -1.276363 -0.340392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349244 3.7577918 2.3798487 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8223257820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.95D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\CR\boat_part1.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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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(RHF) = -231.602802350 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.29D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 4.31D-16 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 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=1111111111111111 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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 8.49D-03 5.01D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 4.73D-04 5.91D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 5.84D-06 4.30D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 8.71D-08 5.98D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.03D-09 6.24D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.06D-11 5.19D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.17D-13 5.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 62.79 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03911 -0.94463 -0.87856 Alpha occ. eigenvalues -- -0.77579 -0.72505 -0.66471 -0.62742 -0.61204 Alpha occ. eigenvalues -- -0.56353 -0.54064 -0.52287 -0.50446 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31334 -0.29219 Alpha virt. eigenvalues -- 0.14574 0.17051 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31831 0.34065 0.35701 0.37644 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48114 0.53562 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84103 0.87171 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00485 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08302 1.09470 1.12972 1.16182 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25799 1.31750 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36839 1.37293 1.37367 1.40827 1.41334 Alpha virt. eigenvalues -- 1.43860 1.46704 1.47400 1.61220 1.78593 Alpha virt. eigenvalues -- 1.84886 1.86627 1.97382 2.11078 2.63455 Alpha virt. eigenvalues -- 2.69547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282024 0.407750 0.439228 -0.044242 -0.054307 0.439228 2 H 0.407750 0.469676 -0.043440 -0.002368 0.002372 -0.043440 3 C 0.439228 -0.043440 5.341889 0.392464 0.395209 -0.105799 4 H -0.044242 -0.002368 0.392464 0.468334 -0.023479 0.003246 5 H -0.054307 0.002372 0.395209 -0.023479 0.477385 0.000913 6 C 0.439228 -0.043440 -0.105799 0.003246 0.000913 5.341889 7 H -0.054307 0.002372 0.000913 -0.000029 0.001743 0.395209 8 H -0.044242 -0.002368 0.003246 -0.000059 -0.000029 0.392464 9 C -0.086020 -0.000295 -0.032956 0.000417 -0.000076 -0.032956 10 H -0.000295 0.000041 0.000473 -0.000007 -0.000006 0.000473 11 C -0.032956 0.000473 0.081199 -0.009475 -0.016254 -0.020000 12 H 0.000417 -0.000007 -0.009475 -0.000080 0.000225 0.000120 13 H -0.000076 -0.000006 -0.016254 0.000225 -0.001569 0.000332 14 C -0.032956 0.000473 -0.020000 0.000120 0.000332 0.081199 15 H -0.000076 -0.000006 0.000332 -0.000004 -0.000069 -0.016254 16 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.009475 7 8 9 10 11 12 1 C -0.054307 -0.044242 -0.086020 -0.000295 -0.032956 0.000417 2 H 0.002372 -0.002368 -0.000295 0.000041 0.000473 -0.000007 3 C 0.000913 0.003246 -0.032956 0.000473 0.081199 -0.009475 4 H -0.000029 -0.000059 0.000417 -0.000007 -0.009475 -0.000080 5 H 0.001743 -0.000029 -0.000076 -0.000006 -0.016254 0.000225 6 C 0.395209 0.392464 -0.032956 0.000473 -0.020000 0.000120 7 H 0.477385 -0.023479 -0.000076 -0.000006 0.000332 -0.000004 8 H -0.023479 0.468334 0.000417 -0.000007 0.000120 -0.000001 9 C -0.000076 0.000417 5.282024 0.407750 0.439228 -0.044242 10 H -0.000006 -0.000007 0.407750 0.469676 -0.043440 -0.002368 11 C 0.000332 0.000120 0.439228 -0.043440 5.341889 0.392464 12 H -0.000004 -0.000001 -0.044242 -0.002368 0.392464 0.468334 13 H -0.000069 -0.000004 -0.054307 0.002372 0.395209 -0.023479 14 C -0.016254 -0.009475 0.439228 -0.043440 -0.105799 0.003246 15 H -0.001569 0.000225 -0.054307 0.002372 0.000913 -0.000029 16 H 0.000225 -0.000080 -0.044242 -0.002368 0.003246 -0.000059 13 14 15 16 1 C -0.000076 -0.032956 -0.000076 0.000417 2 H -0.000006 0.000473 -0.000006 -0.000007 3 C -0.016254 -0.020000 0.000332 0.000120 4 H 0.000225 0.000120 -0.000004 -0.000001 5 H -0.001569 0.000332 -0.000069 -0.000004 6 C 0.000332 0.081199 -0.016254 -0.009475 7 H -0.000069 -0.016254 -0.001569 0.000225 8 H -0.000004 -0.009475 0.000225 -0.000080 9 C -0.054307 0.439228 -0.054307 -0.044242 10 H 0.002372 -0.043440 0.002372 -0.002368 11 C 0.395209 -0.105799 0.000913 0.003246 12 H -0.023479 0.003246 -0.000029 -0.000059 13 H 0.477385 0.000913 0.001743 -0.000029 14 C 0.000913 5.341889 0.395209 0.392464 15 H 0.001743 0.395209 0.477385 -0.023479 16 H -0.000029 0.392464 -0.023479 0.468334 Mulliken charges: 1 1 C -0.219587 2 H 0.208779 3 C -0.427148 4 H 0.214938 5 H 0.217615 6 C -0.427148 7 H 0.217615 8 H 0.214938 9 C -0.219587 10 H 0.208779 11 C -0.427148 12 H 0.214938 13 H 0.217615 14 C -0.427148 15 H 0.217615 16 H 0.214938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010808 3 C 0.005404 6 C 0.005404 9 C -0.010808 11 C 0.005404 14 C 0.005404 APT charges: 1 1 C -0.168650 2 H 0.022851 3 C 0.064314 4 H 0.004902 5 H 0.003684 6 C 0.064314 7 H 0.003684 8 H 0.004902 9 C -0.168650 10 H 0.022851 11 C 0.064314 12 H 0.004902 13 H 0.003684 14 C 0.064314 15 H 0.003684 16 H 0.004902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145800 3 C 0.072900 6 C 0.072900 9 C -0.145800 11 C 0.072900 14 C 0.072900 Electronic spatial extent (au): = 587.8619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7156 YY= -44.8198 ZZ= -36.1417 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1768 YY= -5.9274 ZZ= 2.7507 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4205 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2522 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7707 YYYY= -435.2675 ZZZZ= -89.1425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4890 XXZZ= -68.2278 YYZZ= -76.0046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288223257820D+02 E-N=-9.959903537566D+02 KE= 2.312133751731D+02 Symmetry A1 KE= 7.439069224587D+01 Symmetry A2 KE= 3.974676668837D+01 Symmetry B1 KE= 4.104610062664D+01 Symmetry B2 KE= 7.602981561219D+01 Exact polarizability: 74.251 0.000 63.768 0.000 0.000 50.336 Approx polarizability: 74.177 0.000 59.555 0.000 0.000 47.594 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 --- -839.7816 -2.3014 -0.0061 -0.0027 0.0012 2.4623 Low frequencies --- 4.7016 155.3632 381.8026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1547865 6.2320096 0.3268964 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5402472 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 A2 A1 Frequencies -- -839.7816 155.3632 381.8026 Red. masses -- 8.4519 2.2253 5.4009 Frc consts -- 3.5119 0.0316 0.4639 IR Inten -- 1.5896 0.0000 0.0607 Raman Activ -- 27.0225 0.1954 42.4348 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 2 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 3 6 -0.06 -0.40 0.03 0.04 -0.01 0.16 -0.01 0.29 0.00 4 1 0.01 -0.02 0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 5 1 -0.06 0.27 0.03 0.22 -0.12 0.17 0.00 0.08 0.00 6 6 -0.06 0.40 -0.03 0.04 0.01 -0.16 0.01 0.29 0.00 7 1 -0.06 -0.27 -0.03 0.22 0.12 -0.17 0.00 0.08 0.00 8 1 0.01 0.02 -0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 9 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 10 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 11 6 -0.06 0.40 0.03 -0.04 -0.01 -0.16 -0.01 -0.29 0.00 12 1 0.01 0.02 0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 13 1 -0.06 -0.27 0.03 -0.22 -0.12 -0.17 0.00 -0.08 0.00 14 6 -0.06 -0.40 -0.03 -0.04 0.01 0.16 0.01 -0.29 0.00 15 1 -0.06 0.27 -0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 -0.02 -0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.0747 441.8413 459.2539 Red. masses -- 4.5456 2.1419 2.1538 Frc consts -- 0.4180 0.2464 0.2677 IR Inten -- 0.0000 12.1783 0.0037 Raman Activ -- 21.1136 18.2340 1.7948 Depolar (P) -- 0.7500 0.7500 0.1151 Depolar (U) -- 0.8571 0.8571 0.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 -0.15 -0.01 0.00 0.14 0.12 2 1 0.17 0.00 0.00 0.00 -0.54 -0.07 0.00 0.47 0.17 3 6 0.16 -0.21 -0.04 0.00 0.08 0.09 -0.05 -0.07 -0.05 4 1 0.16 -0.23 -0.04 0.00 0.04 0.09 0.02 0.03 -0.14 5 1 0.17 -0.22 -0.04 0.06 0.24 0.09 -0.20 -0.18 -0.06 6 6 0.16 0.21 0.04 0.00 0.08 0.09 0.05 -0.07 -0.05 7 1 0.17 0.22 0.04 -0.06 0.24 0.09 0.20 -0.18 -0.06 8 1 0.16 0.23 0.04 0.00 0.04 0.09 -0.02 0.03 -0.14 9 6 -0.14 0.00 0.00 0.00 -0.15 0.01 0.00 -0.14 0.12 10 1 -0.17 0.00 0.00 0.00 -0.54 0.07 0.00 -0.47 0.17 11 6 -0.16 -0.21 0.04 0.00 0.08 -0.09 -0.05 0.07 -0.05 12 1 -0.16 -0.23 0.04 0.00 0.04 -0.09 0.02 -0.03 -0.14 13 1 -0.17 -0.22 0.04 -0.06 0.24 -0.09 -0.20 0.18 -0.06 14 6 -0.16 0.21 -0.04 0.00 0.08 -0.09 0.05 0.07 -0.05 15 1 -0.17 0.22 -0.04 0.06 0.24 -0.09 0.20 0.18 -0.06 16 1 -0.16 0.23 -0.04 0.00 0.04 -0.09 -0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.8371 494.1949 858.4398 Red. masses -- 1.7182 1.8142 1.4361 Frc consts -- 0.2141 0.2611 0.6235 IR Inten -- 2.8095 0.0417 0.1283 Raman Activ -- 0.6260 8.2034 5.1342 Depolar (P) -- 0.7500 0.1977 0.7310 Depolar (U) -- 0.8571 0.3302 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.12 0.00 0.10 -0.08 0.00 -0.13 0.00 2 1 0.00 0.13 -0.10 0.00 0.31 -0.04 0.00 0.23 0.07 3 6 0.09 -0.01 0.03 0.09 -0.05 0.02 -0.03 0.00 -0.01 4 1 -0.04 0.03 0.28 -0.03 0.01 0.25 -0.03 0.38 0.13 5 1 0.36 -0.09 0.05 0.32 -0.12 0.04 0.08 -0.21 0.00 6 6 -0.09 -0.01 0.03 -0.09 -0.05 0.02 0.03 0.00 -0.01 7 1 -0.36 -0.09 0.05 -0.32 -0.12 0.04 -0.08 -0.21 0.00 8 1 0.04 0.03 0.28 0.03 0.01 0.25 0.03 0.38 0.13 9 6 0.00 0.03 0.12 0.00 -0.10 -0.08 0.00 0.13 0.00 10 1 0.00 0.13 0.10 0.00 -0.31 -0.04 0.00 -0.23 0.07 11 6 -0.09 -0.01 -0.03 0.09 0.05 0.02 -0.03 0.00 -0.01 12 1 0.04 0.03 -0.28 -0.03 -0.01 0.25 -0.03 -0.38 0.13 13 1 -0.36 -0.09 -0.05 0.32 0.12 0.04 0.08 0.21 0.00 14 6 0.09 -0.01 -0.03 -0.09 0.05 0.02 0.03 0.00 -0.01 15 1 0.36 -0.09 -0.05 -0.32 0.12 0.04 -0.08 0.21 0.00 16 1 -0.04 0.03 -0.28 0.03 -0.01 0.25 0.03 -0.38 0.13 10 11 12 B1 B2 B1 Frequencies -- 865.1821 872.1850 886.0174 Red. masses -- 1.2600 1.4568 1.0879 Frc consts -- 0.5557 0.6529 0.5032 IR Inten -- 15.8155 71.3869 7.4396 Raman Activ -- 1.1345 6.2742 0.6319 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 2 1 -0.06 0.00 0.00 0.00 -0.38 -0.09 -0.09 0.00 0.00 3 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.03 4 1 -0.06 -0.29 0.04 -0.01 -0.38 -0.04 0.07 -0.37 -0.20 5 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.18 0.01 6 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.03 7 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.18 -0.01 8 1 -0.06 0.29 -0.04 0.01 -0.38 -0.04 0.07 0.37 0.20 9 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 10 1 -0.06 0.00 0.00 0.00 -0.38 0.09 -0.09 0.00 0.00 11 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.03 12 1 -0.06 0.29 0.04 0.01 -0.38 0.04 0.07 0.37 -0.20 13 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.18 0.01 14 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.03 15 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.18 -0.01 16 1 -0.06 -0.29 -0.04 -0.01 -0.38 0.04 0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.1171 1085.1355 1106.0554 Red. masses -- 1.2289 1.0426 1.8276 Frc consts -- 0.6970 0.7233 1.3173 IR Inten -- 0.0000 0.0000 2.6416 Raman Activ -- 0.7791 3.8154 7.0822 Depolar (P) -- 0.7500 0.7500 0.0512 Depolar (U) -- 0.8571 0.8571 0.0974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.02 2 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 0.11 3 6 -0.03 0.00 -0.07 0.01 -0.01 0.02 0.11 0.04 0.01 4 1 -0.11 0.27 0.19 0.15 0.25 -0.15 0.20 -0.18 -0.23 5 1 0.20 -0.27 -0.04 -0.26 -0.24 0.01 -0.07 -0.09 -0.01 6 6 -0.03 0.00 0.07 0.01 0.01 -0.02 -0.11 0.04 0.01 7 1 0.20 0.27 0.04 -0.26 0.24 -0.01 0.07 -0.09 -0.01 8 1 -0.11 -0.27 -0.19 0.15 -0.25 0.15 -0.20 -0.18 -0.23 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.02 10 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 0.11 11 6 0.03 0.00 0.07 -0.01 -0.01 -0.02 0.11 -0.04 0.01 12 1 0.11 0.27 -0.19 -0.15 0.25 0.15 0.20 0.18 -0.23 13 1 -0.20 -0.27 0.04 0.26 -0.24 -0.01 -0.07 0.09 -0.01 14 6 0.03 0.00 -0.07 -0.01 0.01 0.02 -0.11 -0.04 0.01 15 1 -0.20 0.27 -0.04 0.26 0.24 0.01 0.07 0.09 -0.01 16 1 0.11 -0.27 0.19 -0.15 -0.25 -0.15 -0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.1848 1131.2322 1160.5465 Red. masses -- 1.0768 1.9123 1.2581 Frc consts -- 0.7947 1.4418 0.9983 IR Inten -- 0.2043 26.5111 0.1525 Raman Activ -- 0.0001 0.1102 19.3502 Depolar (P) -- 0.7500 0.7500 0.3182 Depolar (U) -- 0.8571 0.8571 0.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.02 2 1 -0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 0.13 0.00 3 6 0.02 -0.01 0.03 -0.14 0.01 -0.01 -0.06 0.03 0.00 4 1 0.17 0.19 -0.15 -0.32 -0.05 0.27 -0.20 -0.36 0.10 5 1 -0.25 -0.25 0.01 0.08 -0.17 0.01 0.03 -0.24 0.01 6 6 0.02 0.01 -0.03 0.14 0.01 -0.01 0.06 0.03 0.00 7 1 -0.25 0.25 -0.01 -0.08 -0.17 0.01 -0.03 -0.24 0.01 8 1 0.17 -0.19 0.15 0.32 -0.05 0.27 0.20 -0.36 0.10 9 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.02 10 1 -0.26 0.00 0.00 0.00 -0.18 0.07 0.00 -0.13 0.00 11 6 0.02 0.01 0.03 0.14 0.01 0.01 -0.06 -0.03 0.00 12 1 0.17 -0.19 -0.15 0.32 -0.05 -0.27 -0.20 0.36 0.10 13 1 -0.25 0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 0.01 14 6 0.02 -0.01 -0.03 -0.14 0.01 0.01 0.06 -0.03 0.00 15 1 -0.25 -0.25 -0.01 0.08 -0.17 -0.01 -0.03 0.24 0.01 16 1 0.17 0.19 0.15 -0.32 -0.05 -0.27 0.20 0.36 0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6513 1188.2358 1197.8806 Red. masses -- 1.2215 1.2202 1.2365 Frc consts -- 0.9728 1.0150 1.0454 IR Inten -- 31.5278 0.0000 0.0000 Raman Activ -- 2.9656 5.4884 6.9407 Depolar (P) -- 0.7500 0.1529 0.7500 Depolar (U) -- 0.8571 0.2653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 0.00 0.03 0.05 0.01 0.00 0.00 2 1 0.00 0.46 0.05 0.00 -0.44 -0.03 0.02 0.00 0.00 3 6 -0.02 0.03 0.03 0.04 0.02 -0.02 0.01 0.07 0.00 4 1 -0.07 -0.35 -0.02 0.06 0.03 -0.02 -0.05 -0.33 -0.04 5 1 -0.02 0.09 0.03 0.02 -0.38 -0.03 -0.02 -0.36 0.00 6 6 0.02 0.03 0.03 -0.04 0.02 -0.02 0.01 -0.07 0.00 7 1 0.02 0.09 0.03 -0.02 -0.38 -0.03 -0.02 0.36 0.00 8 1 0.07 -0.35 -0.02 -0.06 0.03 -0.02 -0.05 0.33 0.04 9 6 0.00 -0.06 0.04 0.00 -0.03 0.05 -0.01 0.00 0.00 10 1 0.00 0.46 -0.05 0.00 0.44 -0.03 -0.02 0.00 0.00 11 6 0.02 0.03 -0.03 0.04 -0.02 -0.02 -0.01 0.07 0.00 12 1 0.07 -0.35 0.02 0.06 -0.03 -0.02 0.05 -0.33 0.04 13 1 0.02 0.09 -0.03 0.02 0.38 -0.03 0.02 -0.36 0.00 14 6 -0.02 0.03 -0.03 -0.04 -0.02 -0.02 -0.01 -0.07 0.00 15 1 -0.02 0.09 -0.03 -0.02 0.38 -0.03 0.02 0.36 0.00 16 1 -0.07 -0.35 0.02 -0.06 -0.03 -0.02 0.05 0.33 -0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.2190 1396.5838 1403.1478 Red. masses -- 1.2707 1.4490 2.0929 Frc consts -- 1.1111 1.6651 2.4277 IR Inten -- 20.3781 3.5252 2.1136 Raman Activ -- 3.2368 7.0364 2.5979 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 0.00 -0.04 0.17 2 1 0.00 0.15 0.02 0.50 0.00 0.00 0.00 -0.04 0.18 3 6 -0.03 -0.07 0.00 -0.05 0.02 0.05 0.02 0.03 -0.09 4 1 -0.05 0.13 0.10 -0.08 -0.11 0.06 -0.07 -0.15 0.04 5 1 0.06 0.45 0.01 -0.20 -0.23 0.05 0.41 0.06 -0.07 6 6 0.03 -0.07 0.00 -0.05 -0.02 -0.05 -0.02 0.03 -0.09 7 1 -0.06 0.45 0.01 -0.20 0.23 -0.05 -0.41 0.06 -0.07 8 1 0.05 0.13 0.10 -0.08 0.11 -0.06 0.07 -0.15 0.04 9 6 0.00 0.02 0.00 0.10 0.00 0.00 0.00 -0.04 -0.17 10 1 0.00 0.15 -0.02 0.50 0.00 0.00 0.00 -0.04 -0.18 11 6 0.03 -0.07 0.00 -0.05 -0.02 0.05 -0.02 0.03 0.09 12 1 0.05 0.13 -0.10 -0.08 0.11 0.06 0.07 -0.15 -0.04 13 1 -0.06 0.45 -0.01 -0.20 0.23 0.05 -0.41 0.06 0.07 14 6 -0.03 -0.07 0.00 -0.05 0.02 -0.05 0.02 0.03 0.09 15 1 0.06 0.45 -0.01 -0.20 -0.23 -0.05 0.41 0.06 0.07 16 1 -0.05 0.13 -0.10 -0.08 -0.11 -0.06 -0.07 -0.15 -0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6593 1423.7266 1583.1571 Red. masses -- 1.8765 1.3465 1.3347 Frc consts -- 2.2220 1.6080 1.9709 IR Inten -- 0.1063 0.0000 10.4363 Raman Activ -- 9.9453 8.9365 0.0184 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0957 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 2 1 0.00 -0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 3 6 0.01 0.01 -0.08 0.04 0.02 -0.06 -0.01 0.02 -0.03 4 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 5 1 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 6 6 -0.01 0.01 -0.08 0.04 -0.02 0.06 -0.01 -0.02 0.03 7 1 -0.39 0.20 -0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 8 1 0.08 -0.10 0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 9 6 0.00 0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 10 1 0.00 0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 11 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 12 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 13 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 14 6 -0.01 -0.01 -0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 15 1 -0.39 -0.20 -0.06 -0.19 -0.02 -0.05 -0.15 0.01 0.03 16 1 0.08 0.10 0.06 -0.05 0.01 -0.06 -0.19 -0.08 -0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.8293 1671.4795 1687.1512 Red. masses -- 1.1979 1.2693 1.5078 Frc consts -- 1.8064 2.0894 2.5287 IR Inten -- 0.0000 0.5732 0.0576 Raman Activ -- 9.3546 3.5348 23.4328 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.02 0.03 0.10 0.00 0.00 2 1 0.29 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 0.00 3 6 -0.01 0.00 0.03 0.06 0.01 -0.04 -0.07 0.02 0.02 4 1 0.19 0.03 -0.30 -0.16 -0.03 0.33 0.08 -0.06 -0.27 5 1 0.26 -0.05 0.04 -0.32 0.04 -0.06 0.34 -0.09 0.05 6 6 -0.01 0.00 -0.03 -0.06 0.01 -0.04 -0.07 -0.02 -0.02 7 1 0.26 0.05 -0.04 0.32 0.04 -0.06 0.34 0.09 -0.05 8 1 0.19 -0.03 0.30 0.16 -0.03 0.33 0.08 0.06 0.27 9 6 0.08 0.00 0.00 0.00 -0.02 -0.03 0.10 0.00 0.00 10 1 -0.29 0.00 0.00 0.00 0.00 -0.04 -0.24 0.00 0.00 11 6 0.01 0.00 -0.03 -0.06 0.01 0.04 -0.07 -0.02 0.02 12 1 -0.19 0.03 0.30 0.16 -0.03 -0.33 0.08 0.06 -0.27 13 1 -0.26 -0.05 -0.04 0.32 0.04 0.06 0.34 0.09 0.05 14 6 0.01 0.00 0.03 0.06 0.01 0.04 -0.07 0.02 -0.02 15 1 -0.26 0.05 0.04 -0.32 0.04 0.06 0.34 -0.09 -0.05 16 1 -0.19 -0.03 -0.30 -0.16 -0.03 -0.33 0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1762 1747.8049 3301.4399 Red. masses -- 1.2403 2.8578 1.0729 Frc consts -- 2.0802 5.1436 6.8903 IR Inten -- 8.4593 0.0000 0.9631 Raman Activ -- 10.5205 22.4788 21.5274 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.22 0.00 0.00 0.00 0.01 -0.05 2 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 -0.10 0.56 3 6 -0.06 -0.01 0.04 0.12 0.02 -0.03 0.02 0.00 0.00 4 1 0.16 0.01 -0.33 0.00 0.01 0.20 -0.21 0.04 -0.12 5 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 -0.01 0.00 0.17 6 6 0.06 -0.01 0.04 0.12 -0.02 0.03 -0.02 0.00 0.00 7 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 0.01 0.00 0.17 8 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 0.21 0.04 -0.12 9 6 0.00 -0.02 -0.03 0.22 0.00 0.00 0.00 0.01 0.05 10 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.10 -0.56 11 6 -0.06 0.01 0.04 -0.12 0.02 0.03 -0.02 0.00 0.00 12 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 0.21 0.04 0.12 13 1 0.32 0.07 0.06 0.30 0.01 0.08 0.01 0.00 -0.17 14 6 0.06 0.01 0.04 -0.12 -0.02 -0.03 0.02 0.00 0.00 15 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 -0.01 0.00 -0.17 16 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 -0.21 0.04 0.12 34 35 36 A2 A1 B2 Frequencies -- 3302.9404 3306.4999 3308.7321 Red. masses -- 1.0590 1.0820 1.0734 Frc consts -- 6.8066 6.9698 6.9234 IR Inten -- 0.0000 27.3702 30.5681 Raman Activ -- 26.9554 79.0726 1.4357 Depolar (P) -- 0.7500 0.6855 0.7500 Depolar (U) -- 0.8571 0.8134 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.03 2 1 0.00 0.00 0.00 0.00 -0.11 0.65 0.00 -0.06 0.37 3 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 1 0.26 -0.05 0.16 -0.15 0.03 -0.09 0.18 -0.04 0.11 5 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.36 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 7 1 0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 -0.36 8 1 0.26 0.05 -0.16 0.15 0.03 -0.09 -0.18 -0.04 0.11 9 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.03 10 1 0.00 0.00 0.00 0.00 0.11 0.65 0.00 -0.06 -0.37 11 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.02 12 1 -0.26 -0.05 -0.16 -0.15 -0.03 -0.09 -0.18 -0.04 -0.11 13 1 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.36 14 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 0.36 16 1 -0.26 0.05 0.16 0.15 -0.03 -0.09 0.18 -0.04 -0.11 37 38 39 B1 A1 A2 Frequencies -- 3317.5463 3324.5884 3379.8679 Red. masses -- 1.0557 1.0640 1.1151 Frc consts -- 6.8458 6.9288 7.5049 IR Inten -- 30.9308 1.2735 0.0000 Raman Activ -- 0.2757 360.3244 23.4737 Depolar (P) -- 0.7500 0.0779 0.7500 Depolar (U) -- 0.8571 0.1446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.04 0.21 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.03 -0.01 0.04 4 1 -0.29 0.06 -0.17 0.26 -0.06 0.15 -0.34 0.07 -0.19 5 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 6 6 0.03 0.01 0.02 0.03 0.00 0.02 0.03 0.01 -0.04 7 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 8 1 -0.29 -0.06 0.17 -0.26 -0.06 0.15 -0.34 -0.07 0.19 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.04 0.21 0.00 0.00 0.00 11 6 0.03 0.01 -0.02 -0.03 0.00 0.02 -0.03 -0.01 -0.04 12 1 -0.29 -0.06 -0.17 0.26 0.06 0.15 0.34 0.07 0.19 13 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 14 6 0.03 -0.01 0.02 0.03 0.00 0.02 -0.03 0.01 0.04 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 16 1 -0.29 0.06 0.17 -0.26 0.06 0.15 0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.9255 3396.8979 3403.6914 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5734 7.6032 IR Inten -- 1.5473 12.5394 39.9989 Raman Activ -- 35.9567 92.0932 97.8694 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.04 0.02 0.00 0.04 4 1 0.33 -0.07 0.18 0.31 -0.07 0.17 -0.30 0.06 -0.17 5 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 6 6 0.03 0.01 -0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 7 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 8 1 -0.33 -0.07 0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 11 6 0.03 0.01 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 12 1 -0.33 -0.07 -0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 13 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 14 6 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 15 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 0.33 -0.07 -0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96500 480.26642 758.34283 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18035 0.11421 Rotational constants (GHZ): 4.53492 3.75779 2.37985 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.1 (Joules/Mol) 95.29996 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.53 549.33 568.42 635.71 660.76 (Kelvin) 661.60 711.04 1235.10 1244.80 1254.88 1274.78 1411.61 1561.27 1591.37 1610.26 1627.59 1669.77 1672.79 1709.60 1723.48 1752.74 2009.37 2018.81 2039.69 2048.42 2277.81 2301.79 2404.88 2427.43 2427.47 2514.70 4750.03 4752.19 4757.31 4760.52 4773.20 4783.34 4862.87 4868.71 4887.37 4897.15 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157499 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123679 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445303 Sum of electronic and thermal Enthalpies= -231.444359 Sum of electronic and thermal Free Energies= -231.479123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.832 21.562 73.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.055 15.600 8.942 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.129325D-56 -56.888318 -130.990192 Total V=0 0.926741D+13 12.966959 29.857525 Vib (Bot) 0.649340D-69 -69.187528 -159.310170 Vib (Bot) 1 0.130307D+01 0.114969 0.264727 Vib (Bot) 2 0.472960D+00 -0.325175 -0.748744 Vib (Bot) 3 0.452767D+00 -0.344126 -0.792379 Vib (Bot) 4 0.390678D+00 -0.408181 -0.939872 Vib (Bot) 5 0.370586D+00 -0.431111 -0.992670 Vib (Bot) 6 0.369937D+00 -0.431872 -0.994421 Vib (Bot) 7 0.334277D+00 -0.475894 -1.095786 Vib (V=0) 0.465317D+01 0.667748 1.537548 Vib (V=0) 1 0.189571D+01 0.277772 0.639593 Vib (V=0) 2 0.118825D+01 0.074909 0.172484 Vib (V=0) 3 0.117454D+01 0.069866 0.160872 Vib (V=0) 4 0.113453D+01 0.054816 0.126219 Vib (V=0) 5 0.112236D+01 0.050133 0.115435 Vib (V=0) 6 0.112198D+01 0.049983 0.115091 Vib (V=0) 7 0.110145D+01 0.041964 0.096627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681417D+05 4.833413 11.129344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000126135 -0.000044133 2 1 0.000000000 -0.000052084 0.000067337 3 6 -0.000028573 -0.000062265 -0.000023275 4 1 -0.000000786 0.000009873 0.000007951 5 1 0.000004287 -0.000002932 0.000003723 6 6 0.000028573 -0.000062265 -0.000023275 7 1 -0.000004287 -0.000002932 0.000003723 8 1 0.000000786 0.000009873 0.000007951 9 6 0.000000000 -0.000126135 -0.000044133 10 1 0.000000000 0.000052084 0.000067337 11 6 -0.000028573 0.000062265 -0.000023275 12 1 -0.000000786 -0.000009873 0.000007951 13 1 0.000004287 0.000002932 0.000003723 14 6 0.000028573 0.000062265 -0.000023275 15 1 -0.000004287 0.000002932 0.000003723 16 1 0.000000786 -0.000009873 0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126135 RMS 0.000038719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075012 RMS 0.000013055 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 --- -0.06575 0.00233 0.00701 0.01216 0.01311 Eigenvalues --- 0.01451 0.01502 0.01767 0.02819 0.03215 Eigenvalues --- 0.03231 0.03246 0.03395 0.03436 0.03780 Eigenvalues --- 0.04899 0.05318 0.06115 0.06191 0.06222 Eigenvalues --- 0.07175 0.07371 0.08187 0.08279 0.11583 Eigenvalues --- 0.14143 0.14600 0.20210 0.33496 0.34702 Eigenvalues --- 0.37447 0.38440 0.38901 0.39603 0.39630 Eigenvalues --- 0.39698 0.39852 0.40167 0.40179 0.43753 Eigenvalues --- 0.48119 0.57621 Eigenvalue 1 is -6.57D-02 should be greater than 0.000000 Eigenvector: R6 R10 D26 D52 D13 1 -0.50101 0.50101 -0.14855 0.14855 -0.14855 D55 R3 R13 R14 R2 1 0.14855 -0.14275 0.14275 -0.14275 0.14275 Angle between quadratic step and forces= 58.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017288 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 -0.00008 0.00000 -0.00018 -0.00018 2.03404 R2 2.61043 0.00003 0.00000 0.00013 0.00013 2.61055 R3 2.61043 0.00003 0.00000 0.00013 0.00013 2.61055 R4 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R5 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R6 4.04515 -0.00001 0.00000 -0.00117 -0.00117 4.04398 R7 4.14342 -0.00001 0.00000 -0.00067 -0.00067 4.14275 R8 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R9 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R10 4.04515 -0.00001 0.00000 -0.00117 -0.00117 4.04398 R11 4.14342 -0.00001 0.00000 -0.00067 -0.00067 4.14275 R12 2.03422 -0.00008 0.00000 -0.00018 -0.00018 2.03404 R13 2.61043 0.00003 0.00000 0.00013 0.00013 2.61055 R14 2.61043 0.00003 0.00000 0.00013 0.00013 2.61055 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R17 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R18 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 A1 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A2 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A3 2.12392 0.00000 0.00000 -0.00013 -0.00013 2.12379 A4 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A5 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A6 1.80414 0.00000 0.00000 0.00028 0.00028 1.80442 A7 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A8 1.76387 0.00000 0.00000 0.00019 0.00019 1.76406 A9 1.59500 0.00000 0.00000 0.00012 0.00012 1.59512 A10 1.54659 0.00000 0.00000 -0.00012 -0.00012 1.54647 A11 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A12 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A13 1.80414 0.00000 0.00000 0.00028 0.00028 1.80442 A14 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A15 1.59500 0.00000 0.00000 0.00012 0.00012 1.59512 A16 1.76387 0.00000 0.00000 0.00019 0.00019 1.76406 A17 1.54659 0.00000 0.00000 -0.00012 -0.00012 1.54647 A18 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A19 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A20 2.12392 0.00000 0.00000 -0.00013 -0.00013 2.12379 A21 1.80414 0.00000 0.00000 0.00028 0.00028 1.80442 A22 1.76387 0.00000 0.00000 0.00019 0.00019 1.76406 A23 1.59500 0.00000 0.00000 0.00012 0.00012 1.59512 A24 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A25 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A26 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A27 1.54659 0.00000 0.00000 -0.00012 -0.00012 1.54647 A28 1.80414 0.00000 0.00000 0.00028 0.00028 1.80442 A29 1.59500 0.00000 0.00000 0.00012 0.00012 1.59512 A30 1.76387 0.00000 0.00000 0.00019 0.00019 1.76406 A31 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A32 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A33 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A34 1.54659 0.00000 0.00000 -0.00012 -0.00012 1.54647 D1 -0.30277 -0.00002 0.00000 -0.00102 -0.00102 -0.30379 D2 -2.91369 -0.00001 0.00000 -0.00035 -0.00035 -2.91403 D3 1.63861 -0.00001 0.00000 -0.00061 -0.00061 1.63801 D4 -3.07205 0.00000 0.00000 0.00010 0.00010 -3.07194 D5 0.60022 0.00001 0.00000 0.00078 0.00078 0.60100 D6 -1.13067 0.00001 0.00000 0.00052 0.00052 -1.13015 D7 2.91369 0.00001 0.00000 0.00035 0.00035 2.91403 D8 0.30277 0.00002 0.00000 0.00102 0.00102 0.30379 D9 -1.63861 0.00001 0.00000 0.00061 0.00061 -1.63801 D10 -0.60022 -0.00001 0.00000 -0.00078 -0.00078 -0.60100 D11 3.07205 0.00000 0.00000 -0.00010 -0.00010 3.07194 D12 1.13067 -0.00001 0.00000 -0.00052 -0.00052 1.13015 D13 -1.85193 0.00000 0.00000 -0.00037 -0.00037 -1.85230 D14 1.79505 0.00000 0.00000 0.00026 0.00026 1.79531 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.17055 -0.00001 0.00000 -0.00015 -0.00015 -2.17070 D18 2.09678 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D19 2.17055 0.00001 0.00000 0.00015 0.00015 2.17070 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D22 -2.09678 0.00001 0.00000 0.00009 0.00009 -2.09669 D23 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.85193 0.00000 0.00000 0.00037 0.00037 1.85230 D27 -1.79505 0.00000 0.00000 -0.00026 -0.00026 -1.79531 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09678 0.00001 0.00000 0.00009 0.00009 -2.09669 D31 2.17055 0.00001 0.00000 0.00015 0.00015 2.17070 D32 2.09678 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D35 -2.17055 -0.00001 0.00000 -0.00015 -0.00015 -2.17070 D36 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.63861 0.00001 0.00000 0.00061 0.00061 -1.63801 D40 0.30277 0.00002 0.00000 0.00102 0.00102 0.30379 D41 2.91369 0.00001 0.00000 0.00035 0.00035 2.91403 D42 1.13067 -0.00001 0.00000 -0.00052 -0.00052 1.13015 D43 3.07205 0.00000 0.00000 -0.00010 -0.00010 3.07194 D44 -0.60022 -0.00001 0.00000 -0.00078 -0.00078 -0.60100 D45 1.63861 -0.00001 0.00000 -0.00061 -0.00061 1.63801 D46 -2.91369 -0.00001 0.00000 -0.00035 -0.00035 -2.91403 D47 -0.30277 -0.00002 0.00000 -0.00102 -0.00102 -0.30379 D48 -1.13067 0.00001 0.00000 0.00052 0.00052 -1.13015 D49 0.60022 0.00001 0.00000 0.00078 0.00078 0.60100 D50 -3.07205 0.00000 0.00000 0.00010 0.00010 -3.07194 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.85193 0.00000 0.00000 0.00037 0.00037 1.85230 D53 -1.79505 0.00000 0.00000 -0.00026 -0.00026 -1.79531 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.85193 0.00000 0.00000 -0.00037 -0.00037 -1.85230 D56 1.79505 0.00000 0.00000 0.00026 0.00026 1.79531 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.400235D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3814 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1406 -DE/DX = 0.0 ! ! R7 R(5,13) 2.1926 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(6,14) 2.1406 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1926 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0765 -DE/DX = -0.0001 ! ! R13 R(9,11) 1.3814 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3814 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4571 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4571 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6915 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6415 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8631 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.3693 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.6923 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.0623 -DE/DX = 0.0 ! ! A9 A(5,3,11) 91.3869 -DE/DX = 0.0 ! ! A10 A(3,5,13) 88.6131 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8631 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.6415 -DE/DX = 0.0 ! ! A13 A(1,6,14) 103.3693 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.6923 -DE/DX = 0.0 ! ! A15 A(7,6,14) 91.3869 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.0623 -DE/DX = 0.0 ! ! A17 A(6,7,15) 88.6131 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4571 -DE/DX = 0.0 ! ! A19 A(10,9,14) 117.4571 -DE/DX = 0.0 ! ! A20 A(11,9,14) 121.6915 -DE/DX = 0.0 ! ! A21 A(3,11,9) 103.3693 -DE/DX = 0.0 ! ! A22 A(3,11,12) 101.0623 -DE/DX = 0.0 ! ! A23 A(3,11,13) 91.3869 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.6415 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8631 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.6923 -DE/DX = 0.0 ! ! A27 A(5,13,11) 88.6131 -DE/DX = 0.0 ! ! A28 A(6,14,9) 103.3693 -DE/DX = 0.0 ! ! A29 A(6,14,15) 91.3869 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.0623 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8631 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.6415 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.6923 -DE/DX = 0.0 ! ! A34 A(7,15,14) 88.6131 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -17.3472 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.942 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 93.8856 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -176.0153 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 34.3899 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -64.7825 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 166.942 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 17.3472 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -93.8856 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -34.3899 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 176.0153 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 64.7825 -DE/DX = 0.0 ! ! D13 D(1,3,5,13) -106.1079 -DE/DX = 0.0 ! ! D14 D(4,3,5,13) 102.8488 -DE/DX = 0.0 ! ! D15 D(11,3,5,13) 0.0 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -124.3633 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 120.1367 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 124.3633 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -115.5 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) -120.1367 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) 115.5 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) 0.0 -DE/DX = 0.0 ! ! D25 D(3,5,13,11) 0.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,15) 106.1079 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -102.8488 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) 0.0 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -120.1367 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 124.3633 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 120.1367 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.5 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) -124.3633 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.5 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) 0.0 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -93.8856 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 17.3472 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 166.942 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 64.7825 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 176.0153 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -34.3899 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 93.8856 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -166.942 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -17.3472 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -64.7825 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 34.3899 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -176.0153 -DE/DX = 0.0 ! ! D51 D(3,11,13,5) 0.0 -DE/DX = 0.0 ! ! D52 D(9,11,13,5) 106.1079 -DE/DX = 0.0 ! ! D53 D(12,11,13,5) -102.8488 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0 -DE/DX = 0.0 ! ! D55 D(9,14,15,7) -106.1079 -DE/DX = 0.0 ! ! D56 D(16,14,15,7) 102.8488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|YLL113|11-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo at_part1||0,1|C,0.,1.389713,-0.413937|H,0.,1.567455,-1.475627|C,-1.206 373,1.070301,0.178385|H,-2.123835,1.276363,-0.340392|H,-1.281022,1.096 301,1.249708|C,1.206373,1.070301,0.178385|H,1.281022,1.096301,1.249708 |H,2.123835,1.276363,-0.340392|C,0.,-1.389713,-0.413937|H,0.,-1.567455 ,-1.475627|C,-1.206373,-1.070301,0.178385|H,-2.123835,-1.276363,-0.340 392|H,-1.281022,-1.096301,1.249708|C,1.206373,-1.070301,0.178385|H,1.2 81022,-1.096301,1.249708|H,2.123835,-1.276363,-0.340392||Version=EM64W -G09RevD.01|State=1-A1|HF=-231.6028024|RMSD=1.700e-010|RMSF=3.872e-005 |ZeroPoint=0.1518702|Thermal=0.1574994|Dipole=0.,0.,0.0622527|DipoleDe 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 19:17:23 2015.