Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366743/Gau-13418.inp" -scrdir="/scratch/webmo-13362/366743/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13419. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H10 s-cis,E,E-2,4-hexadiene C2V --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50001 B2 1.34299 B3 1.4684 B4 1.34299 B5 1.50001 B6 1.09921 B7 1.09921 B8 1.09541 B9 1.09073 B10 1.09093 B11 1.09093 B12 1.09073 B13 1.09921 B14 1.09541 B15 1.09921 A1 124.61927 A2 127.86979 A3 127.86979 A4 124.61927 A5 111.37467 A6 111.37467 A7 111.53149 A8 115.85544 A9 117.3774 A10 114.75281 A11 115.85544 A12 111.37467 A13 111.53149 A14 111.37467 D1 -180. D2 0. D3 180. D4 120.70341 D5 -120.70341 D6 0. D7 -59.29659 D8 0. D9 180. D10 -180. D11 -120.70341 D12 0. D13 120.70341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,14) 1.0992 estimate D2E/DX2 ! ! R3 R(1,15) 1.0954 estimate D2E/DX2 ! ! R4 R(1,16) 1.0992 estimate D2E/DX2 ! ! R5 R(2,3) 1.343 estimate D2E/DX2 ! ! R6 R(2,13) 1.0907 estimate D2E/DX2 ! ! R7 R(3,4) 1.4684 estimate D2E/DX2 ! ! R8 R(3,12) 1.0909 estimate D2E/DX2 ! ! R9 R(4,5) 1.343 estimate D2E/DX2 ! ! R10 R(4,11) 1.0909 estimate D2E/DX2 ! ! R11 R(5,6) 1.5 estimate D2E/DX2 ! ! R12 R(5,10) 1.0907 estimate D2E/DX2 ! ! R13 R(6,7) 1.0992 estimate D2E/DX2 ! ! R14 R(6,8) 1.0992 estimate D2E/DX2 ! ! R15 R(6,9) 1.0954 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.3747 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.5315 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.3747 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.9707 estimate D2E/DX2 ! ! A5 A(14,1,16) 106.3903 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.9707 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.6193 estimate D2E/DX2 ! ! A8 A(1,2,13) 115.8554 estimate D2E/DX2 ! ! A9 A(3,2,13) 119.5253 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.8698 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.3774 estimate D2E/DX2 ! ! A12 A(4,3,12) 114.7528 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.8698 estimate D2E/DX2 ! ! A14 A(3,4,11) 114.7528 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.3774 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.6193 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.5253 estimate D2E/DX2 ! ! A18 A(6,5,10) 115.8554 estimate D2E/DX2 ! ! A19 A(5,6,7) 111.3747 estimate D2E/DX2 ! ! A20 A(5,6,8) 111.3747 estimate D2E/DX2 ! ! A21 A(5,6,9) 111.5315 estimate D2E/DX2 ! ! A22 A(7,6,8) 106.3903 estimate D2E/DX2 ! ! A23 A(7,6,9) 107.9707 estimate D2E/DX2 ! ! A24 A(8,6,9) 107.9707 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -120.7034 estimate D2E/DX2 ! ! D2 D(14,1,2,13) 59.2966 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 180.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 120.7034 estimate D2E/DX2 ! ! D6 D(16,1,2,13) -59.2966 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(13,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(13,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D13 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,10) 0.0 estimate D2E/DX2 ! ! D17 D(11,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(11,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 120.7034 estimate D2E/DX2 ! ! D20 D(4,5,6,8) -120.7034 estimate D2E/DX2 ! ! D21 D(4,5,6,9) 0.0 estimate D2E/DX2 ! ! D22 D(10,5,6,7) -59.2966 estimate D2E/DX2 ! ! D23 D(10,5,6,8) 59.2966 estimate D2E/DX2 ! ! D24 D(10,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500005 3 6 0 1.105203 0.000000 2.262983 4 6 0 1.188464 0.000000 3.729018 5 6 0 0.176753 0.000000 4.612222 6 6 0 0.346585 0.000000 6.102582 7 1 0 -0.127340 0.880114 6.559803 8 1 0 -0.127340 -0.880114 6.559803 9 1 0 1.404519 0.000000 6.386657 10 1 0 -0.852334 0.000000 4.250744 11 1 0 2.203466 0.000000 4.128885 12 1 0 2.068405 0.000000 1.750767 13 1 0 -0.981543 0.000000 1.975674 14 1 0 -0.522644 0.880114 -0.400623 15 1 0 1.018968 0.000000 -0.402029 16 1 0 -0.522644 -0.880114 -0.400623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500005 0.000000 3 C 2.518445 1.342985 0.000000 4 C 3.913825 2.526053 1.468398 0.000000 5 C 4.615608 3.117232 2.526053 1.342985 0.000000 6 C 6.112416 4.615608 3.913825 2.518445 1.500005 7 H 6.619806 5.137350 4.555922 3.243344 2.158737 8 H 6.619806 5.137350 4.555922 3.243344 2.158737 9 H 6.539271 5.084490 4.134523 2.666407 2.157784 10 H 4.335354 2.879763 2.789829 2.106432 1.090728 11 H 4.680059 3.430200 2.165127 1.090928 2.083550 12 H 2.709887 2.083550 1.090928 2.165127 3.430200 13 H 2.206063 1.090728 2.106432 2.789829 2.879763 14 H 1.099207 2.158737 3.243344 4.555922 5.137350 15 H 1.095410 2.157784 2.666407 4.134523 5.084490 16 H 1.099207 2.158737 3.243344 4.555922 5.137350 6 7 8 9 10 6 C 0.000000 7 H 1.099207 0.000000 8 H 1.099207 1.760228 0.000000 9 H 1.095410 1.775154 1.775154 0.000000 10 H 2.206063 2.575262 2.575262 3.107332 0.000000 11 H 2.709887 3.480893 3.480893 2.394964 3.058229 12 H 4.680059 5.359358 5.359358 4.683185 3.844555 13 H 4.335354 4.745367 4.745367 5.014984 2.278736 14 H 6.619806 6.971642 7.190424 7.110255 4.745367 15 H 6.539271 7.110255 7.110255 6.799626 5.014984 16 H 6.619806 7.190424 6.971642 7.110255 4.745367 11 12 13 14 15 11 H 0.000000 12 H 2.381950 0.000000 13 H 3.844555 3.058229 0.000000 14 H 5.359358 3.480893 2.575262 0.000000 15 H 4.683185 2.394964 3.107332 1.775154 0.000000 16 H 5.359358 3.480893 2.575262 1.760228 1.775154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 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 3.056208 -0.272005 2 6 0 0.000000 1.558616 -0.357058 3 6 0 0.000000 0.734199 0.703105 4 6 0 0.000000 -0.734199 0.703105 5 6 0 0.000000 -1.558616 -0.357058 6 6 0 0.000000 -3.056208 -0.272005 7 1 0 -0.880114 -3.485821 -0.771092 8 1 0 0.880114 -3.485821 -0.771092 9 1 0 0.000000 -3.399813 0.768119 10 1 0 0.000000 -1.139368 -1.363993 11 1 0 0.000000 -1.190975 1.693801 12 1 0 0.000000 1.190975 1.693801 13 1 0 0.000000 1.139368 -1.363993 14 1 0 -0.880114 3.485821 -0.771092 15 1 0 0.000000 3.399813 0.768119 16 1 0 0.880114 3.485821 -0.771092 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3460087 1.3430553 1.2541122 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6307373260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.91D-03 NBF= 41 14 14 41 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 41 14 14 41 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23658574. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.625910702 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18310 -10.18310 -10.18001 -10.18001 -10.17947 Alpha occ. eigenvalues -- -10.17916 -0.80391 -0.76622 -0.70771 -0.64624 Alpha occ. eigenvalues -- -0.58070 -0.51880 -0.47096 -0.43909 -0.40858 Alpha occ. eigenvalues -- -0.40621 -0.39826 -0.38594 -0.36795 -0.33769 Alpha occ. eigenvalues -- -0.33731 -0.29835 -0.20675 Alpha virt. eigenvalues -- -0.01656 0.10561 0.10613 0.11950 0.12054 Alpha virt. eigenvalues -- 0.13950 0.15730 0.17497 0.17523 0.17759 Alpha virt. eigenvalues -- 0.20412 0.22770 0.25580 0.27581 0.36143 Alpha virt. eigenvalues -- 0.37076 0.47619 0.49502 0.51219 0.53084 Alpha virt. eigenvalues -- 0.54942 0.57845 0.59053 0.61037 0.61478 Alpha virt. eigenvalues -- 0.65621 0.66151 0.67318 0.71564 0.72957 Alpha virt. eigenvalues -- 0.73910 0.76958 0.78078 0.84964 0.86934 Alpha virt. eigenvalues -- 0.87408 0.88628 0.90016 0.91079 0.91890 Alpha virt. eigenvalues -- 0.95461 0.96101 0.97079 0.98052 1.07871 Alpha virt. eigenvalues -- 1.11094 1.23062 1.24032 1.29561 1.33089 Alpha virt. eigenvalues -- 1.41072 1.42903 1.43434 1.52089 1.61823 Alpha virt. eigenvalues -- 1.63550 1.76249 1.79703 1.81214 1.90089 Alpha virt. eigenvalues -- 1.93693 1.94867 1.96630 1.99167 2.13460 Alpha virt. eigenvalues -- 2.13714 2.17764 2.17886 2.28039 2.28387 Alpha virt. eigenvalues -- 2.34299 2.36182 2.37815 2.43920 2.44182 Alpha virt. eigenvalues -- 2.57807 2.66306 2.73319 2.79894 2.95498 Alpha virt. eigenvalues -- 3.16199 4.08450 4.14793 4.17567 4.32294 Alpha virt. eigenvalues -- 4.37382 4.53328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097105 0.368110 -0.016768 0.005250 0.000176 -0.000001 2 C 0.368110 4.885458 0.676208 -0.036786 -0.019895 0.000176 3 C -0.016768 0.676208 4.819748 0.423486 -0.036786 0.005250 4 C 0.005250 -0.036786 0.423486 4.819748 0.676208 -0.016768 5 C 0.000176 -0.019895 -0.036786 0.676208 4.885458 0.368110 6 C -0.000001 0.000176 0.005250 -0.016768 0.368110 5.097105 7 H 0.000000 0.000007 -0.000126 -0.001448 -0.031124 0.366394 8 H 0.000000 0.000007 -0.000126 -0.001448 -0.031124 0.366394 9 H 0.000000 0.000013 0.000110 -0.004936 -0.036739 0.373220 10 H -0.000054 0.005078 -0.013692 -0.040152 0.359631 -0.058783 11 H -0.000163 0.006257 -0.041631 0.355794 -0.060114 -0.011971 12 H -0.011971 -0.060114 0.355794 -0.041631 0.006257 -0.000163 13 H -0.058783 0.359631 -0.040152 -0.013692 0.005078 -0.000054 14 H 0.366394 -0.031124 -0.001448 -0.000126 0.000007 0.000000 15 H 0.373220 -0.036739 -0.004936 0.000110 0.000013 0.000000 16 H 0.366394 -0.031124 -0.001448 -0.000126 0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000054 -0.000163 -0.011971 2 C 0.000007 0.000007 0.000013 0.005078 0.006257 -0.060114 3 C -0.000126 -0.000126 0.000110 -0.013692 -0.041631 0.355794 4 C -0.001448 -0.001448 -0.004936 -0.040152 0.355794 -0.041631 5 C -0.031124 -0.031124 -0.036739 0.359631 -0.060114 0.006257 6 C 0.366394 0.366394 0.373220 -0.058783 -0.011971 -0.000163 7 H 0.578305 -0.038274 -0.028204 -0.000498 0.000153 0.000003 8 H -0.038274 0.578305 -0.028204 -0.000498 0.000153 0.000003 9 H -0.028204 -0.028204 0.559376 0.004604 0.007648 -0.000008 10 H -0.000498 -0.000498 0.004604 0.611729 0.007075 0.000017 11 H 0.000153 0.000153 0.007648 0.007075 0.630277 -0.007058 12 H 0.000003 0.000003 -0.000008 0.000017 -0.007058 0.630277 13 H 0.000002 0.000002 0.000002 0.004287 0.000017 0.007075 14 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000153 15 H 0.000000 0.000000 0.000000 0.000002 -0.000008 0.007648 16 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000153 13 14 15 16 1 C -0.058783 0.366394 0.373220 0.366394 2 C 0.359631 -0.031124 -0.036739 -0.031124 3 C -0.040152 -0.001448 -0.004936 -0.001448 4 C -0.013692 -0.000126 0.000110 -0.000126 5 C 0.005078 0.000007 0.000013 0.000007 6 C -0.000054 0.000000 0.000000 0.000000 7 H 0.000002 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.004287 0.000002 0.000002 0.000002 11 H 0.000017 0.000003 -0.000008 0.000003 12 H 0.007075 0.000153 0.007648 0.000153 13 H 0.611729 -0.000498 0.004604 -0.000498 14 H -0.000498 0.578305 -0.028204 -0.038274 15 H 0.004604 -0.028204 0.559376 -0.028204 16 H -0.000498 -0.038274 -0.028204 0.578305 Mulliken charges: 1 1 C -0.488908 2 C -0.085162 3 C -0.123482 4 C -0.123482 5 C -0.085162 6 C -0.488908 7 H 0.154810 8 H 0.154810 9 H 0.153117 10 H 0.121249 11 H 0.113566 12 H 0.113566 13 H 0.121249 14 H 0.154810 15 H 0.153117 16 H 0.154810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026171 2 C 0.036087 3 C -0.009916 4 C -0.009916 5 C 0.036087 6 C -0.026171 Electronic spatial extent (au): = 972.8337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2606 Tot= 0.2606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4279 YY= -34.8183 ZZ= -35.6900 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4492 YY= 2.1604 ZZ= 1.2887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4000 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6652 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4234 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.1072 YYYY= -1128.5802 ZZZZ= -133.5991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.1065 XXZZ= -32.9352 YYZZ= -206.5969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.096307373260D+02 E-N=-9.613128131211D+02 KE= 2.322219488941D+02 Symmetry A1 KE= 1.130855827810D+02 Symmetry A2 KE= 4.266393207804D+00 Symmetry B1 KE= 3.917819066368D+00 Symmetry B2 KE= 1.109521538389D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006449 0.000000000 -0.000011131 2 6 0.000019001 0.000000000 -0.000001722 3 6 -0.000003771 0.000000000 0.000001198 4 6 -0.000003882 0.000000000 -0.000000763 5 6 0.000019074 0.000000000 -0.000000440 6 6 0.000007668 0.000000000 0.000010329 7 1 -0.000012387 -0.000056296 0.000000512 8 1 -0.000012387 0.000056296 0.000000512 9 1 0.000006645 0.000000000 -0.000012211 10 1 -0.000003925 0.000000000 0.000005036 11 1 -0.000000570 0.000000000 0.000001187 12 1 -0.000000701 0.000000000 -0.000001114 13 1 -0.000004470 0.000000000 -0.000004559 14 1 -0.000012365 -0.000056296 0.000000894 15 1 0.000007985 0.000000000 0.000011380 16 1 -0.000012365 0.000056296 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056296 RMS 0.000017591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041929 RMS 0.000015151 Search for a local minimum. Step number 1 out of a maximum of 73 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 --- 0.00766 0.00766 0.01184 0.01630 0.01630 Eigenvalues --- 0.02032 0.02032 0.02843 0.02843 0.07098 Eigenvalues --- 0.07098 0.07205 0.07205 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.32377 0.32377 0.33770 Eigenvalues --- 0.33770 0.33770 0.33770 0.34195 0.34195 Eigenvalues --- 0.34706 0.34706 0.34729 0.34729 0.35933 Eigenvalues --- 0.56541 0.56541 RFO step: Lambda=-9.79014704D-08 EMin= 7.65877713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012636 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 0.00000 0.00000 -0.00001 -0.00001 2.83459 R2 2.07720 -0.00004 0.00000 -0.00012 -0.00012 2.07708 R3 2.07002 0.00000 0.00000 0.00001 0.00001 2.07003 R4 2.07720 -0.00004 0.00000 -0.00012 -0.00012 2.07708 R5 2.53787 0.00000 0.00000 0.00000 0.00000 2.53787 R6 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R7 2.77487 0.00000 0.00000 0.00001 0.00001 2.77488 R8 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R9 2.53787 0.00000 0.00000 0.00000 0.00000 2.53787 R10 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R11 2.83460 0.00000 0.00000 -0.00001 -0.00001 2.83459 R12 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R13 2.07720 -0.00004 0.00000 -0.00012 -0.00012 2.07708 R14 2.07720 -0.00004 0.00000 -0.00012 -0.00012 2.07708 R15 2.07002 0.00000 0.00000 0.00001 0.00001 2.07003 A1 1.94385 0.00002 0.00000 0.00005 0.00005 1.94391 A2 1.94659 -0.00001 0.00000 -0.00001 -0.00001 1.94658 A3 1.94385 0.00002 0.00000 0.00005 0.00005 1.94391 A4 1.88444 0.00001 0.00000 0.00015 0.00015 1.88460 A5 1.85686 -0.00004 0.00000 -0.00042 -0.00042 1.85644 A6 1.88444 0.00001 0.00000 0.00015 0.00015 1.88460 A7 2.17502 0.00001 0.00000 0.00005 0.00005 2.17506 A8 2.02206 -0.00001 0.00000 -0.00006 -0.00006 2.02200 A9 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A10 2.23175 0.00000 0.00000 0.00001 0.00001 2.23176 A11 2.04862 0.00000 0.00000 -0.00002 -0.00002 2.04861 A12 2.00281 0.00000 0.00000 0.00000 0.00000 2.00282 A13 2.23175 0.00000 0.00000 0.00001 0.00001 2.23176 A14 2.00281 0.00000 0.00000 0.00000 0.00000 2.00282 A15 2.04862 0.00000 0.00000 -0.00002 -0.00002 2.04861 A16 2.17502 0.00001 0.00000 0.00005 0.00005 2.17506 A17 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A18 2.02206 -0.00001 0.00000 -0.00006 -0.00006 2.02200 A19 1.94385 0.00002 0.00000 0.00005 0.00005 1.94391 A20 1.94385 0.00002 0.00000 0.00005 0.00005 1.94391 A21 1.94659 -0.00001 0.00000 -0.00001 -0.00001 1.94658 A22 1.85686 -0.00004 0.00000 -0.00042 -0.00042 1.85644 A23 1.88444 0.00001 0.00000 0.00015 0.00015 1.88460 A24 1.88444 0.00001 0.00000 0.00015 0.00015 1.88460 D1 -2.10667 -0.00002 0.00000 -0.00023 -0.00023 -2.10690 D2 1.03492 -0.00002 0.00000 -0.00023 -0.00023 1.03469 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10667 0.00002 0.00000 0.00023 0.00023 2.10690 D6 -1.03492 0.00002 0.00000 0.00023 0.00023 -1.03469 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 2.10667 0.00002 0.00000 0.00023 0.00023 2.10690 D20 -2.10667 -0.00002 0.00000 -0.00023 -0.00023 -2.10690 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.03492 0.00002 0.00000 0.00023 0.00023 -1.03469 D23 1.03492 -0.00002 0.00000 -0.00023 -0.00023 1.03469 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-4.895092D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0909 -DE/DX = 0.0 ! ! R9 R(4,5) 1.343 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0907 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0992 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3747 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5315 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3747 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.9707 -DE/DX = 0.0 ! ! A5 A(14,1,16) 106.3903 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.9707 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6193 -DE/DX = 0.0 ! ! A8 A(1,2,13) 115.8554 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.5253 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.8698 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.3774 -DE/DX = 0.0 ! ! A12 A(4,3,12) 114.7528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8698 -DE/DX = 0.0 ! ! A14 A(3,4,11) 114.7528 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.3774 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.6193 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.5253 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.8554 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.3747 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.3747 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5315 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.3903 -DE/DX = 0.0 ! ! A23 A(7,6,9) 107.9707 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.9707 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -120.7034 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 59.2966 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 180.0 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 120.7034 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -59.2966 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(13,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D17 D(11,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(11,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 120.7034 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) -120.7034 -DE/DX = 0.0 ! ! D21 D(4,5,6,9) 0.0 -DE/DX = 0.0 ! ! D22 D(10,5,6,7) -59.2966 -DE/DX = 0.0 ! ! D23 D(10,5,6,8) 59.2966 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500005 3 6 0 1.105203 0.000000 2.262983 4 6 0 1.188464 0.000000 3.729018 5 6 0 0.176753 0.000000 4.612222 6 6 0 0.346585 0.000000 6.102582 7 1 0 -0.127340 0.880114 6.559803 8 1 0 -0.127340 -0.880114 6.559803 9 1 0 1.404519 0.000000 6.386657 10 1 0 -0.852334 0.000000 4.250744 11 1 0 2.203466 0.000000 4.128885 12 1 0 2.068405 0.000000 1.750767 13 1 0 -0.981543 0.000000 1.975674 14 1 0 -0.522644 0.880114 -0.400623 15 1 0 1.018968 0.000000 -0.402029 16 1 0 -0.522644 -0.880114 -0.400623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500005 0.000000 3 C 2.518445 1.342985 0.000000 4 C 3.913825 2.526053 1.468398 0.000000 5 C 4.615608 3.117232 2.526053 1.342985 0.000000 6 C 6.112416 4.615608 3.913825 2.518445 1.500005 7 H 6.619806 5.137350 4.555922 3.243344 2.158737 8 H 6.619806 5.137350 4.555922 3.243344 2.158737 9 H 6.539271 5.084490 4.134523 2.666407 2.157784 10 H 4.335354 2.879763 2.789829 2.106432 1.090728 11 H 4.680059 3.430200 2.165127 1.090928 2.083550 12 H 2.709887 2.083550 1.090928 2.165127 3.430200 13 H 2.206063 1.090728 2.106432 2.789829 2.879763 14 H 1.099207 2.158737 3.243344 4.555922 5.137350 15 H 1.095410 2.157784 2.666407 4.134523 5.084490 16 H 1.099207 2.158737 3.243344 4.555922 5.137350 6 7 8 9 10 6 C 0.000000 7 H 1.099207 0.000000 8 H 1.099207 1.760228 0.000000 9 H 1.095410 1.775154 1.775154 0.000000 10 H 2.206063 2.575262 2.575262 3.107332 0.000000 11 H 2.709887 3.480893 3.480893 2.394964 3.058229 12 H 4.680059 5.359358 5.359358 4.683185 3.844555 13 H 4.335354 4.745367 4.745367 5.014984 2.278736 14 H 6.619806 6.971642 7.190424 7.110255 4.745367 15 H 6.539271 7.110255 7.110255 6.799626 5.014984 16 H 6.619806 7.190424 6.971642 7.110255 4.745367 11 12 13 14 15 11 H 0.000000 12 H 2.381950 0.000000 13 H 3.844555 3.058229 0.000000 14 H 5.359358 3.480893 2.575262 0.000000 15 H 4.683185 2.394964 3.107332 1.775154 0.000000 16 H 5.359358 3.480893 2.575262 1.760228 1.775154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 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 3.056208 -0.272005 2 6 0 0.000000 1.558616 -0.357058 3 6 0 0.000000 0.734199 0.703105 4 6 0 0.000000 -0.734199 0.703105 5 6 0 0.000000 -1.558616 -0.357058 6 6 0 0.000000 -3.056208 -0.272005 7 1 0 -0.880114 -3.485821 -0.771092 8 1 0 0.880114 -3.485821 -0.771092 9 1 0 0.000000 -3.399813 0.768119 10 1 0 0.000000 -1.139368 -1.363993 11 1 0 0.000000 -1.190975 1.693801 12 1 0 0.000000 1.190975 1.693801 13 1 0 0.000000 1.139368 -1.363993 14 1 0 -0.880114 3.485821 -0.771092 15 1 0 0.000000 3.399813 0.768119 16 1 0 0.880114 3.485821 -0.771092 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3460087 1.3430553 1.2541122 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50000527 B2=1.3429851 B3=1.468398 B4=1.3429851 B5=1.50000527 B6=1.09920719 B7=1.09920719 B8=1.09540965 B9=1.09072773 B10=1.09092755 B11=1.09092755 B12=1.09072773 B13=1.09920719 B14=1.09540965 B15=1.09920719 A1=124.6192722 A2=127.8697899 A3=127.8697899 A4=124.6192722 A5=111.37466787 A6=111.37466787 A7=111.531492 A8=115.8554358 A9=117.3774018 A10=114.7528083 A11=115.8554358 A12=111.37466787 A13=111.531492 A14=111.37466787 D1=180. D2=0. D3=180. D4=120.70340662 D5=-120.70340662 D6=0. D7=-59.29659338 D8=0. D9=180. D10=180. D11=-120.70340662 D12=0. D13=120.70340662 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10 s-cis,E,E-2,4-h exadiene C2V\\0,1\C,0.,0.0000000012,0.\C,0.,0.0000000006,1.500005271\C ,1.1052033055,0.0000000013,2.2629827545\C,1.1884641279,0.0000000008,3. 7290183345\C,0.1767526922,-0.0000000004,4.6122221376\C,0.3465850421,-0 .0000000008,6.1025820894\H,-0.1273395925,0.8801141171,6.5598030685\H,- 0.1273395909,-0.8801141199,6.5598030678\H,1.4045186614,0.,6.3866573737 \H,-0.8523344334,-0.0000000011,4.2507436768\H,2.2034663005,0.000000001 5,4.1288851984\H,2.0684054275,0.0000000023,1.7507673783\H,-0.981542885 9,-0.0000000004,1.9756738036\H,-0.5226443026,0.8801141194,-0.400622659 7\H,1.0189675692,0.0000000022,-0.4020291071\H,-0.5226443011,-0.8801141 176,-0.4006226603\\Version=EM64L-G09RevD.01\State=1-A1\HF=-234.6259107 \RMSD=4.103e-09\RMSF=1.759e-05\Dipole=-0.1023825,0.,0.0058146\Quadrupo le=0.9602355,-2.5643905,1.6041549,0.,0.0366886,0.\PG=C02V [SGV(C6H6),X (H4)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 07:24:32 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "/scratch/webmo-13362/366743/Gau-13419.chk" --------------------------------- C6H10 s-cis,E,E-2,4-hexadiene C2V --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.0000000012,0. C,0,0.,0.0000000007,1.500005271 C,0,1.1052033055,0.0000000013,2.2629827545 C,0,1.1884641279,0.0000000009,3.7290183345 C,0,0.1767526922,-0.0000000003,4.6122221376 C,0,0.3465850421,-0.0000000008,6.1025820894 H,0,-0.1273395925,0.8801141171,6.5598030685 H,0,-0.1273395909,-0.8801141198,6.5598030678 H,0,1.4045186614,0.,6.3866573737 H,0,-0.8523344334,-0.0000000011,4.2507436768 H,0,2.2034663005,0.0000000016,4.1288851984 H,0,2.0684054275,0.0000000023,1.7507673783 H,0,-0.9815428859,-0.0000000003,1.9756738036 H,0,-0.5226443026,0.8801141194,-0.4006226597 H,0,1.0189675692,0.0000000023,-0.4020291071 H,0,-0.5226443011,-0.8801141175,-0.4006226603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0992 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.343 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0907 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.343 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0992 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0992 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.3747 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.5315 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.3747 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.9707 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 106.3903 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.9707 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6193 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 115.8554 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 119.5253 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.8698 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 117.3774 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 114.7528 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 127.8698 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 114.7528 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.3774 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.6193 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.5253 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 115.8554 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 111.3747 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 111.3747 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.5315 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 106.3903 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 107.9707 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.9707 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -120.7034 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,13) 59.2966 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 120.7034 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,13) -59.2966 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(13,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(11,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 120.7034 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,8) -120.7034 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,7) -59.2966 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,8) 59.2966 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,9) 180.0 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500005 3 6 0 1.105203 0.000000 2.262983 4 6 0 1.188464 0.000000 3.729018 5 6 0 0.176753 0.000000 4.612222 6 6 0 0.346585 0.000000 6.102582 7 1 0 -0.127340 0.880114 6.559803 8 1 0 -0.127340 -0.880114 6.559803 9 1 0 1.404519 0.000000 6.386657 10 1 0 -0.852334 0.000000 4.250744 11 1 0 2.203466 0.000000 4.128885 12 1 0 2.068405 0.000000 1.750767 13 1 0 -0.981543 0.000000 1.975674 14 1 0 -0.522644 0.880114 -0.400623 15 1 0 1.018968 0.000000 -0.402029 16 1 0 -0.522644 -0.880114 -0.400623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500005 0.000000 3 C 2.518445 1.342985 0.000000 4 C 3.913825 2.526053 1.468398 0.000000 5 C 4.615608 3.117232 2.526053 1.342985 0.000000 6 C 6.112416 4.615608 3.913825 2.518445 1.500005 7 H 6.619806 5.137350 4.555922 3.243344 2.158737 8 H 6.619806 5.137350 4.555922 3.243344 2.158737 9 H 6.539271 5.084490 4.134523 2.666407 2.157784 10 H 4.335354 2.879763 2.789829 2.106432 1.090728 11 H 4.680059 3.430200 2.165127 1.090928 2.083550 12 H 2.709887 2.083550 1.090928 2.165127 3.430200 13 H 2.206063 1.090728 2.106432 2.789829 2.879763 14 H 1.099207 2.158737 3.243344 4.555922 5.137350 15 H 1.095410 2.157784 2.666407 4.134523 5.084490 16 H 1.099207 2.158737 3.243344 4.555922 5.137350 6 7 8 9 10 6 C 0.000000 7 H 1.099207 0.000000 8 H 1.099207 1.760228 0.000000 9 H 1.095410 1.775154 1.775154 0.000000 10 H 2.206063 2.575262 2.575262 3.107332 0.000000 11 H 2.709887 3.480893 3.480893 2.394964 3.058229 12 H 4.680059 5.359358 5.359358 4.683185 3.844555 13 H 4.335354 4.745367 4.745367 5.014984 2.278736 14 H 6.619806 6.971642 7.190424 7.110255 4.745367 15 H 6.539271 7.110255 7.110255 6.799626 5.014984 16 H 6.619806 7.190424 6.971642 7.110255 4.745367 11 12 13 14 15 11 H 0.000000 12 H 2.381950 0.000000 13 H 3.844555 3.058229 0.000000 14 H 5.359358 3.480893 2.575262 0.000000 15 H 4.683185 2.394964 3.107332 1.775154 0.000000 16 H 5.359358 3.480893 2.575262 1.760228 1.775154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 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 3.056208 -0.272005 2 6 0 0.000000 1.558616 -0.357058 3 6 0 0.000000 0.734199 0.703105 4 6 0 0.000000 -0.734199 0.703105 5 6 0 0.000000 -1.558616 -0.357058 6 6 0 0.000000 -3.056208 -0.272005 7 1 0 -0.880114 -3.485821 -0.771092 8 1 0 0.880114 -3.485821 -0.771092 9 1 0 0.000000 -3.399813 0.768119 10 1 0 0.000000 -1.139368 -1.363993 11 1 0 0.000000 -1.190975 1.693801 12 1 0 0.000000 1.190975 1.693801 13 1 0 0.000000 1.139368 -1.363993 14 1 0 -0.880114 3.485821 -0.771092 15 1 0 0.000000 3.399813 0.768119 16 1 0 0.880114 3.485821 -0.771092 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3460087 1.3430553 1.2541122 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6307373260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.91D-03 NBF= 41 14 14 41 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 41 14 14 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/366743/Gau-13419.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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23658574. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.625910702 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=23607126. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 8.34D-15 4.17D-09 XBig12= 1.23D+02 9.71D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.34D-15 4.17D-09 XBig12= 2.24D+01 1.36D+00. 24 vectors produced by pass 2 Test12= 8.34D-15 4.17D-09 XBig12= 7.06D-01 1.75D-01. 24 vectors produced by pass 3 Test12= 8.34D-15 4.17D-09 XBig12= 8.07D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 8.34D-15 4.17D-09 XBig12= 2.03D-05 5.96D-04. 23 vectors produced by pass 5 Test12= 8.34D-15 4.17D-09 XBig12= 2.79D-08 3.57D-05. 6 vectors produced by pass 6 Test12= 8.34D-15 4.17D-09 XBig12= 2.80D-11 7.73D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 4.17D-09 XBig12= 4.28D-14 3.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 24 vectors. Isotropic polarizability for W= 0.000000 68.96 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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18310 -10.18310 -10.18001 -10.18001 -10.17947 Alpha occ. eigenvalues -- -10.17916 -0.80391 -0.76622 -0.70771 -0.64624 Alpha occ. eigenvalues -- -0.58070 -0.51880 -0.47096 -0.43909 -0.40858 Alpha occ. eigenvalues -- -0.40621 -0.39826 -0.38594 -0.36795 -0.33769 Alpha occ. eigenvalues -- -0.33731 -0.29835 -0.20675 Alpha virt. eigenvalues -- -0.01656 0.10561 0.10613 0.11950 0.12054 Alpha virt. eigenvalues -- 0.13950 0.15730 0.17497 0.17523 0.17759 Alpha virt. eigenvalues -- 0.20412 0.22770 0.25580 0.27581 0.36143 Alpha virt. eigenvalues -- 0.37076 0.47619 0.49502 0.51219 0.53084 Alpha virt. eigenvalues -- 0.54942 0.57845 0.59053 0.61037 0.61478 Alpha virt. eigenvalues -- 0.65621 0.66151 0.67318 0.71564 0.72957 Alpha virt. eigenvalues -- 0.73910 0.76958 0.78078 0.84964 0.86934 Alpha virt. eigenvalues -- 0.87408 0.88628 0.90016 0.91079 0.91890 Alpha virt. eigenvalues -- 0.95461 0.96101 0.97079 0.98052 1.07871 Alpha virt. eigenvalues -- 1.11094 1.23062 1.24032 1.29561 1.33089 Alpha virt. eigenvalues -- 1.41072 1.42903 1.43434 1.52089 1.61823 Alpha virt. eigenvalues -- 1.63550 1.76249 1.79703 1.81214 1.90089 Alpha virt. eigenvalues -- 1.93693 1.94867 1.96630 1.99167 2.13460 Alpha virt. eigenvalues -- 2.13714 2.17764 2.17886 2.28039 2.28387 Alpha virt. eigenvalues -- 2.34299 2.36182 2.37815 2.43920 2.44182 Alpha virt. eigenvalues -- 2.57807 2.66306 2.73319 2.79894 2.95498 Alpha virt. eigenvalues -- 3.16199 4.08450 4.14793 4.17567 4.32294 Alpha virt. eigenvalues -- 4.37382 4.53328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097105 0.368110 -0.016768 0.005250 0.000176 -0.000001 2 C 0.368110 4.885458 0.676208 -0.036786 -0.019895 0.000176 3 C -0.016768 0.676208 4.819748 0.423486 -0.036786 0.005250 4 C 0.005250 -0.036786 0.423486 4.819748 0.676208 -0.016768 5 C 0.000176 -0.019895 -0.036786 0.676208 4.885458 0.368110 6 C -0.000001 0.000176 0.005250 -0.016768 0.368110 5.097105 7 H 0.000000 0.000007 -0.000126 -0.001448 -0.031124 0.366394 8 H 0.000000 0.000007 -0.000126 -0.001448 -0.031124 0.366394 9 H 0.000000 0.000013 0.000110 -0.004936 -0.036739 0.373220 10 H -0.000054 0.005078 -0.013692 -0.040152 0.359631 -0.058783 11 H -0.000163 0.006257 -0.041631 0.355794 -0.060114 -0.011971 12 H -0.011971 -0.060114 0.355794 -0.041631 0.006257 -0.000163 13 H -0.058783 0.359631 -0.040152 -0.013692 0.005078 -0.000054 14 H 0.366394 -0.031124 -0.001448 -0.000126 0.000007 0.000000 15 H 0.373220 -0.036739 -0.004936 0.000110 0.000013 0.000000 16 H 0.366394 -0.031124 -0.001448 -0.000126 0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000054 -0.000163 -0.011971 2 C 0.000007 0.000007 0.000013 0.005078 0.006257 -0.060114 3 C -0.000126 -0.000126 0.000110 -0.013692 -0.041631 0.355794 4 C -0.001448 -0.001448 -0.004936 -0.040152 0.355794 -0.041631 5 C -0.031124 -0.031124 -0.036739 0.359631 -0.060114 0.006257 6 C 0.366394 0.366394 0.373220 -0.058783 -0.011971 -0.000163 7 H 0.578305 -0.038274 -0.028204 -0.000498 0.000153 0.000003 8 H -0.038274 0.578305 -0.028204 -0.000498 0.000153 0.000003 9 H -0.028204 -0.028204 0.559375 0.004604 0.007648 -0.000008 10 H -0.000498 -0.000498 0.004604 0.611729 0.007075 0.000017 11 H 0.000153 0.000153 0.007648 0.007075 0.630277 -0.007058 12 H 0.000003 0.000003 -0.000008 0.000017 -0.007058 0.630277 13 H 0.000002 0.000002 0.000002 0.004287 0.000017 0.007075 14 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000153 15 H 0.000000 0.000000 0.000000 0.000002 -0.000008 0.007648 16 H 0.000000 0.000000 0.000000 0.000002 0.000003 0.000153 13 14 15 16 1 C -0.058783 0.366394 0.373220 0.366394 2 C 0.359631 -0.031124 -0.036739 -0.031124 3 C -0.040152 -0.001448 -0.004936 -0.001448 4 C -0.013692 -0.000126 0.000110 -0.000126 5 C 0.005078 0.000007 0.000013 0.000007 6 C -0.000054 0.000000 0.000000 0.000000 7 H 0.000002 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.004287 0.000002 0.000002 0.000002 11 H 0.000017 0.000003 -0.000008 0.000003 12 H 0.007075 0.000153 0.007648 0.000153 13 H 0.611729 -0.000498 0.004604 -0.000498 14 H -0.000498 0.578305 -0.028204 -0.038274 15 H 0.004604 -0.028204 0.559375 -0.028204 16 H -0.000498 -0.038274 -0.028204 0.578305 Mulliken charges: 1 1 C -0.488908 2 C -0.085162 3 C -0.123482 4 C -0.123482 5 C -0.085162 6 C -0.488908 7 H 0.154810 8 H 0.154810 9 H 0.153117 10 H 0.121249 11 H 0.113566 12 H 0.113566 13 H 0.121249 14 H 0.154810 15 H 0.153117 16 H 0.154810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026171 2 C 0.036088 3 C -0.009916 4 C -0.009916 5 C 0.036088 6 C -0.026171 APT charges: 1 1 C 0.093848 2 C 0.022165 3 C 0.025934 4 C 0.025934 5 C 0.022165 6 C 0.093848 7 H -0.048981 8 H -0.048981 9 H -0.022001 10 H -0.007462 11 H -0.014521 12 H -0.014521 13 H -0.007462 14 H -0.048981 15 H -0.022001 16 H -0.048981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026116 2 C 0.014703 3 C 0.011413 4 C 0.011413 5 C 0.014703 6 C -0.026116 Electronic spatial extent (au): = 972.8337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2607 Tot= 0.2607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4279 YY= -34.8182 ZZ= -35.6899 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4492 YY= 2.1604 ZZ= 1.2887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4000 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6652 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4234 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.1072 YYYY= -1128.5799 ZZZZ= -133.5991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.1065 XXZZ= -32.9352 YYZZ= -206.5969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.096307373260D+02 E-N=-9.613128179138D+02 KE= 2.322219505484D+02 Symmetry A1 KE= 1.130855834011D+02 Symmetry A2 KE= 4.266393427208D+00 Symmetry B1 KE= 3.917819302995D+00 Symmetry B2 KE= 1.109521544171D+02 Exact polarizability: 35.943 0.000 107.591 0.000 0.000 63.336 Approx polarizability: 49.836 0.000 138.670 0.000 0.000 100.208 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 --- -94.0583 -0.0002 0.0007 0.0012 7.1222 11.7902 Low frequencies --- 13.1889 145.2200 155.9051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5768654 2.2348868 0.8750746 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 A2 B1 A1 Frequencies -- -94.0554 145.2014 155.9051 Red. masses -- 1.5384 2.2374 3.0091 Frc consts -- 0.0080 0.0278 0.0431 IR Inten -- 0.0000 1.9234 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.17 0.00 0.00 0.00 0.10 0.19 2 6 -0.14 0.00 0.00 -0.13 0.00 0.00 0.00 0.11 -0.07 3 6 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.16 4 6 -0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.16 5 6 0.14 0.00 0.00 -0.13 0.00 0.00 0.00 -0.11 -0.07 6 6 -0.03 0.00 0.00 0.17 0.00 0.00 0.00 -0.10 0.19 7 1 0.02 0.09 -0.17 0.20 -0.20 0.12 0.00 -0.20 0.27 8 1 0.02 -0.09 0.17 0.20 0.20 -0.12 0.00 -0.20 0.27 9 1 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.10 0.26 10 1 0.47 0.00 0.00 -0.31 0.00 0.00 0.00 -0.25 -0.13 11 1 -0.33 0.00 0.00 0.08 0.00 0.00 0.00 0.06 -0.13 12 1 0.33 0.00 0.00 0.08 0.00 0.00 0.00 -0.06 -0.13 13 1 -0.47 0.00 0.00 -0.31 0.00 0.00 0.00 0.25 -0.13 14 1 -0.02 0.09 0.17 0.20 0.20 0.12 0.00 0.20 0.27 15 1 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.10 0.26 16 1 -0.02 -0.09 -0.17 0.20 -0.20 -0.12 0.00 0.20 0.27 4 5 6 A2 B1 B2 Frequencies -- 194.0160 208.7041 343.4605 Red. masses -- 1.1494 1.1580 2.7403 Frc consts -- 0.0255 0.0297 0.1905 IR Inten -- 0.0000 0.7545 4.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 2 6 -0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.02 0.20 3 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 0.16 4 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 -0.16 5 6 0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.02 -0.20 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.10 7 1 -0.26 0.09 0.33 0.22 -0.06 -0.33 0.00 -0.11 0.23 8 1 -0.26 -0.09 -0.33 0.22 0.06 0.33 0.00 -0.11 0.23 9 1 0.33 0.00 0.00 -0.35 0.00 0.00 0.00 0.31 0.19 10 1 0.13 0.00 0.00 -0.15 0.00 0.00 0.00 -0.08 -0.24 11 1 -0.03 0.00 0.00 0.16 0.00 0.00 0.00 -0.19 -0.24 12 1 0.03 0.00 0.00 0.16 0.00 0.00 0.00 -0.19 0.24 13 1 -0.13 0.00 0.00 -0.15 0.00 0.00 0.00 -0.08 0.24 14 1 0.26 0.09 -0.33 0.22 0.06 -0.33 0.00 -0.11 -0.23 15 1 -0.33 0.00 0.00 -0.35 0.00 0.00 0.00 0.31 -0.19 16 1 0.26 -0.09 0.33 0.22 -0.06 0.33 0.00 -0.11 -0.23 7 8 9 A2 A1 B2 Frequencies -- 349.9291 378.7407 680.8958 Red. masses -- 2.3850 3.3098 3.6745 Frc consts -- 0.1721 0.2797 1.0037 IR Inten -- 0.0000 0.2769 4.2281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.23 -0.10 0.00 -0.17 0.02 2 6 0.12 0.00 0.00 0.00 0.17 0.10 0.00 -0.04 0.00 3 6 0.21 0.00 0.00 0.00 0.04 0.03 0.00 0.26 0.16 4 6 -0.21 0.00 0.00 0.00 -0.04 0.03 0.00 0.26 -0.16 5 6 -0.12 0.00 0.00 0.00 -0.17 0.10 0.00 -0.04 0.00 6 6 0.07 0.00 0.00 0.00 -0.23 -0.10 0.00 -0.17 -0.02 7 1 0.08 -0.18 0.14 0.00 -0.11 -0.20 0.01 -0.08 -0.11 8 1 0.08 0.18 -0.14 0.00 -0.11 -0.20 -0.01 -0.08 -0.11 9 1 0.31 0.00 0.00 0.00 -0.46 -0.18 0.00 -0.37 -0.09 10 1 0.16 0.00 0.00 0.00 -0.17 0.10 0.00 -0.31 -0.12 11 1 -0.45 0.00 0.00 0.00 0.05 0.08 0.00 0.25 -0.15 12 1 0.45 0.00 0.00 0.00 -0.05 0.08 0.00 0.25 0.15 13 1 -0.16 0.00 0.00 0.00 0.17 0.10 0.00 -0.31 0.12 14 1 -0.08 -0.18 -0.14 0.00 0.11 -0.20 -0.01 -0.08 0.11 15 1 -0.31 0.00 0.00 0.00 0.46 -0.18 0.00 -0.37 0.09 16 1 -0.08 0.18 0.14 0.00 0.11 -0.20 0.01 -0.08 0.11 10 11 12 B1 A2 A1 Frequencies -- 758.2082 850.9525 890.1126 Red. masses -- 1.4068 1.8059 1.8577 Frc consts -- 0.4765 0.7705 0.8672 IR Inten -- 1.8534 0.0000 3.9605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 -0.09 0.06 2 6 -0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.04 0.08 3 6 0.09 0.00 0.00 -0.16 0.00 0.00 0.00 -0.09 -0.10 4 6 0.09 0.00 0.00 0.16 0.00 0.00 0.00 0.09 -0.10 5 6 -0.09 0.00 0.00 -0.09 0.00 0.00 0.00 -0.04 0.08 6 6 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.09 0.06 7 1 0.07 -0.22 0.02 0.07 -0.23 0.02 0.03 0.31 -0.18 8 1 0.07 0.22 -0.02 0.07 0.23 -0.02 -0.03 0.31 -0.18 9 1 0.12 0.00 0.00 0.10 0.00 0.00 0.00 -0.30 -0.08 10 1 0.43 0.00 0.00 0.53 0.00 0.00 0.00 -0.24 0.00 11 1 -0.41 0.00 0.00 -0.24 0.00 0.00 0.00 0.22 -0.04 12 1 -0.41 0.00 0.00 0.24 0.00 0.00 0.00 -0.22 -0.04 13 1 0.43 0.00 0.00 -0.53 0.00 0.00 0.00 0.24 0.00 14 1 0.07 0.22 0.02 -0.07 -0.23 -0.02 0.03 -0.31 -0.18 15 1 0.12 0.00 0.00 -0.10 0.00 0.00 0.00 0.30 -0.08 16 1 0.07 -0.22 -0.02 -0.07 0.23 0.02 -0.03 -0.31 -0.18 13 14 15 B2 B1 A2 Frequencies -- 954.2563 1013.0120 1016.3081 Red. masses -- 1.5286 1.0744 1.1040 Frc consts -- 0.8201 0.6496 0.6718 IR Inten -- 10.8739 48.5332 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.07 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.06 0.03 0.02 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.03 -0.05 0.05 0.00 0.00 0.06 0.00 0.00 4 6 0.00 0.03 0.05 0.05 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.06 -0.03 0.02 0.00 0.00 -0.02 0.00 0.00 6 6 0.00 -0.10 -0.07 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.03 -0.31 0.17 -0.01 0.07 -0.01 0.01 -0.06 0.01 8 1 0.03 -0.31 0.17 -0.01 -0.07 0.01 0.01 0.06 -0.01 9 1 0.00 0.28 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.32 0.08 -0.47 0.00 0.00 0.39 0.00 0.00 11 1 0.00 0.13 0.10 -0.52 0.00 0.00 0.58 0.00 0.00 12 1 0.00 0.13 -0.10 -0.52 0.00 0.00 -0.58 0.00 0.00 13 1 0.00 0.32 -0.08 -0.47 0.00 0.00 -0.39 0.00 0.00 14 1 0.03 -0.31 -0.17 -0.01 -0.07 -0.01 -0.01 -0.06 -0.01 15 1 0.00 0.28 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.31 -0.17 -0.01 0.07 0.01 -0.01 0.06 0.01 16 17 18 A2 B1 A1 Frequencies -- 1073.5318 1075.5128 1097.1608 Red. masses -- 1.5140 1.5187 1.5325 Frc consts -- 1.0280 1.0350 1.0869 IR Inten -- 0.0000 0.0027 3.9609 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.01 -0.07 2 6 -0.10 0.00 0.00 -0.11 0.00 0.00 0.00 0.01 0.07 3 6 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.10 -0.05 4 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.10 -0.05 5 6 0.10 0.00 0.00 -0.11 0.00 0.00 0.00 -0.01 0.07 6 6 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 -0.01 -0.07 7 1 0.13 -0.42 -0.03 -0.13 0.42 0.03 -0.04 -0.15 0.12 8 1 0.13 0.42 0.03 -0.13 -0.42 -0.03 0.04 -0.15 0.12 9 1 0.22 0.00 0.00 -0.22 0.00 0.00 0.00 0.30 0.04 10 1 -0.21 0.00 0.00 0.21 0.00 0.00 0.00 0.22 0.17 11 1 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.47 0.11 12 1 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 -0.47 0.11 13 1 0.21 0.00 0.00 0.21 0.00 0.00 0.00 -0.22 0.17 14 1 -0.13 -0.42 0.03 -0.13 -0.42 0.03 -0.04 0.15 0.12 15 1 -0.22 0.00 0.00 -0.22 0.00 0.00 0.00 -0.30 0.04 16 1 -0.13 0.42 -0.03 -0.13 0.42 -0.03 0.04 0.15 0.12 19 20 21 A1 B2 B2 Frequencies -- 1121.9211 1153.8025 1331.5707 Red. masses -- 3.5553 2.2293 1.3317 Frc consts -- 2.6366 1.7486 1.3912 IR Inten -- 0.5566 3.1095 1.1736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.08 0.00 -0.09 -0.11 0.00 -0.01 -0.01 2 6 0.00 -0.24 -0.05 0.00 0.16 0.08 0.00 -0.03 -0.07 3 6 0.00 -0.16 0.00 0.00 -0.04 -0.05 0.00 0.01 0.09 4 6 0.00 0.16 0.00 0.00 -0.04 0.05 0.00 0.01 -0.09 5 6 0.00 0.24 -0.05 0.00 0.16 -0.08 0.00 -0.03 0.07 6 6 0.00 -0.16 0.08 0.00 -0.09 0.11 0.00 -0.01 0.01 7 1 0.04 -0.07 -0.08 0.06 0.06 -0.13 -0.01 0.04 0.01 8 1 -0.04 -0.07 -0.08 -0.06 0.06 -0.13 0.01 0.04 0.01 9 1 0.00 -0.55 -0.05 0.00 -0.55 -0.05 0.00 0.00 0.01 10 1 0.00 0.21 -0.06 0.00 0.24 -0.04 0.00 0.49 0.29 11 1 0.00 0.10 -0.04 0.00 -0.17 -0.02 0.00 -0.31 -0.24 12 1 0.00 -0.10 -0.04 0.00 -0.17 0.02 0.00 -0.31 0.24 13 1 0.00 -0.21 -0.06 0.00 0.24 0.04 0.00 0.49 -0.29 14 1 0.04 0.07 -0.08 -0.06 0.06 0.13 0.01 0.04 -0.01 15 1 0.00 0.55 -0.05 0.00 -0.55 0.05 0.00 0.00 -0.01 16 1 -0.04 0.07 -0.08 0.06 0.06 0.13 -0.01 0.04 -0.01 22 23 24 A1 B2 A1 Frequencies -- 1333.0411 1364.5215 1382.8644 Red. masses -- 1.3375 1.2645 1.3289 Frc consts -- 1.4003 1.3872 1.4972 IR Inten -- 0.3056 2.9785 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 -0.01 0.02 2 6 0.00 0.03 -0.02 0.00 0.06 -0.06 0.00 0.00 -0.09 3 6 0.00 0.09 -0.05 0.00 0.03 -0.04 0.00 0.05 0.06 4 6 0.00 -0.09 -0.05 0.00 0.03 0.04 0.00 -0.05 0.06 5 6 0.00 -0.03 -0.02 0.00 0.06 0.06 0.00 0.00 -0.09 6 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.01 0.02 7 1 0.03 0.10 -0.08 -0.03 -0.11 0.10 0.05 0.00 -0.07 8 1 -0.03 0.10 -0.08 0.03 -0.11 0.10 -0.05 0.00 -0.07 9 1 0.00 -0.12 0.01 0.00 0.01 -0.03 0.00 -0.04 0.00 10 1 0.00 0.60 0.24 0.00 -0.33 -0.10 0.00 -0.18 -0.17 11 1 0.00 0.12 0.05 0.00 -0.53 -0.21 0.00 0.54 0.34 12 1 0.00 -0.12 0.05 0.00 -0.53 0.21 0.00 -0.54 0.34 13 1 0.00 -0.60 0.24 0.00 -0.33 0.10 0.00 0.18 -0.17 14 1 0.03 -0.10 -0.08 0.03 -0.11 -0.10 0.05 0.00 -0.07 15 1 0.00 0.12 0.01 0.00 0.01 0.03 0.00 0.04 0.00 16 1 -0.03 -0.10 -0.08 -0.03 -0.11 -0.10 -0.05 0.00 -0.07 25 26 27 B2 A1 A2 Frequencies -- 1442.9787 1443.8704 1508.2149 Red. masses -- 1.2660 1.2499 1.0460 Frc consts -- 1.5531 1.5353 1.4019 IR Inten -- 3.0992 1.5149 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.00 0.10 0.00 0.04 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 6 6 0.00 0.10 0.00 0.00 -0.10 0.00 -0.04 0.00 0.00 7 1 0.18 -0.36 0.05 -0.18 0.37 -0.07 0.04 0.20 -0.28 8 1 -0.18 -0.36 0.05 0.18 0.37 -0.07 0.04 -0.20 0.28 9 1 0.00 -0.35 -0.14 0.00 0.35 0.14 0.51 0.00 0.00 10 1 0.00 0.06 0.04 0.00 -0.04 -0.03 0.03 0.00 0.00 11 1 0.00 0.07 0.01 0.00 0.01 0.01 0.01 0.00 0.00 12 1 0.00 0.07 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 13 1 0.00 0.06 -0.04 0.00 0.04 -0.03 -0.03 0.00 0.00 14 1 -0.18 -0.36 -0.05 -0.18 -0.37 -0.07 -0.04 0.20 0.28 15 1 0.00 -0.35 0.14 0.00 -0.35 0.14 -0.51 0.00 0.00 16 1 0.18 -0.36 -0.05 0.18 -0.37 -0.07 -0.04 -0.20 -0.28 28 29 30 B1 A1 B2 Frequencies -- 1508.6568 1521.6506 1522.6874 Red. masses -- 1.0455 1.0644 1.0520 Frc consts -- 1.4020 1.4520 1.4371 IR Inten -- 11.3166 15.3301 0.9723 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.04 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.02 -0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.02 0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.04 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.04 7 1 -0.04 -0.20 0.28 -0.25 0.11 0.34 0.25 -0.11 -0.34 8 1 -0.04 0.20 -0.28 0.25 0.11 0.34 -0.25 -0.11 -0.34 9 1 -0.51 0.00 0.00 0.00 -0.29 -0.12 0.00 0.29 0.12 10 1 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 11 1 -0.01 0.00 0.00 0.00 0.07 0.03 0.00 -0.09 -0.03 12 1 -0.01 0.00 0.00 0.00 -0.07 0.03 0.00 -0.09 0.03 13 1 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 14 1 -0.04 0.20 0.28 -0.25 -0.11 0.34 -0.25 -0.11 0.34 15 1 -0.51 0.00 0.00 0.00 0.29 -0.12 0.00 0.29 -0.12 16 1 -0.04 -0.20 -0.28 0.25 -0.11 0.34 0.25 -0.11 0.34 31 32 33 A1 B2 B2 Frequencies -- 1712.6550 1740.7004 3024.2168 Red. masses -- 5.5967 4.7155 1.0381 Frc consts -- 9.6721 8.4183 5.5937 IR Inten -- 0.0674 10.9280 90.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.01 2 6 0.00 0.24 -0.20 0.00 -0.22 0.19 0.00 0.00 0.00 3 6 0.00 -0.28 0.18 0.00 0.19 -0.22 0.00 0.00 0.00 4 6 0.00 0.28 0.18 0.00 0.19 0.22 0.00 0.00 0.00 5 6 0.00 -0.24 -0.20 0.00 -0.22 -0.19 0.00 0.00 0.00 6 6 0.00 0.04 0.02 0.00 0.04 0.02 0.00 0.04 0.01 7 1 -0.08 0.12 0.06 -0.05 0.10 0.04 -0.37 -0.17 -0.21 8 1 0.08 0.12 0.06 0.05 0.10 0.04 0.37 -0.17 -0.21 9 1 0.00 -0.15 -0.05 0.00 -0.12 -0.03 0.00 -0.08 0.27 10 1 0.00 0.41 0.04 0.00 0.30 -0.01 0.00 0.00 0.02 11 1 0.00 -0.21 -0.02 0.00 -0.44 -0.04 0.00 0.00 -0.01 12 1 0.00 0.21 -0.02 0.00 -0.44 0.04 0.00 0.00 0.01 13 1 0.00 -0.41 0.04 0.00 0.30 0.01 0.00 0.00 -0.02 14 1 -0.08 -0.12 0.06 0.05 0.10 -0.04 0.37 -0.17 0.21 15 1 0.00 0.15 -0.05 0.00 -0.12 0.03 0.00 -0.08 -0.27 16 1 0.08 -0.12 0.06 -0.05 0.10 -0.04 -0.37 -0.17 0.21 34 35 36 A1 A2 B1 Frequencies -- 3024.9229 3066.7999 3066.9553 Red. masses -- 1.0381 1.0997 1.0998 Frc consts -- 5.5964 6.0942 6.0950 IR Inten -- 4.6285 0.0000 56.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.06 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.06 0.00 0.00 0.06 0.00 0.00 7 1 0.37 0.17 0.21 -0.39 -0.19 -0.23 -0.39 -0.19 -0.23 8 1 -0.37 0.17 0.21 -0.39 0.19 0.23 -0.39 0.19 0.23 9 1 0.00 0.08 -0.27 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.37 -0.17 0.21 0.39 -0.19 0.23 -0.39 0.19 -0.23 15 1 0.00 -0.08 -0.27 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.37 -0.17 0.21 0.39 0.19 -0.23 -0.39 -0.19 0.23 37 38 39 B2 A1 B2 Frequencies -- 3113.5319 3113.8027 3131.9525 Red. masses -- 1.0982 1.0985 1.0876 Frc consts -- 6.2725 6.2752 6.2858 IR Inten -- 0.2038 28.6898 16.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 5 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 6 6 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 0.00 0.00 7 1 0.15 0.07 0.07 0.15 0.07 0.07 -0.02 -0.01 -0.01 8 1 -0.15 0.07 0.07 -0.15 0.07 0.07 0.02 -0.01 -0.01 9 1 0.00 -0.19 0.60 0.00 -0.20 0.61 0.00 0.01 -0.03 10 1 0.00 0.07 -0.16 0.00 0.06 -0.14 0.00 0.09 -0.21 11 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.27 0.60 12 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.27 -0.60 13 1 0.00 0.07 0.16 0.00 -0.06 -0.14 0.00 0.09 0.21 14 1 -0.15 0.07 -0.07 0.15 -0.07 0.07 0.02 -0.01 0.01 15 1 0.00 -0.19 -0.60 0.00 0.20 0.61 0.00 0.01 0.03 16 1 0.15 0.07 -0.07 -0.15 -0.07 0.07 -0.02 -0.01 0.01 40 41 42 B2 A1 A1 Frequencies -- 3147.4425 3149.8367 3156.1347 Red. masses -- 1.0877 1.0914 1.0866 Frc consts -- 6.3484 6.3799 6.3774 IR Inten -- 24.0481 0.9033 80.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.02 0.05 0.00 0.01 0.03 0.00 0.02 0.04 3 6 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.02 0.03 4 6 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.02 0.03 5 6 0.00 0.02 -0.05 0.00 -0.01 0.03 0.00 -0.02 0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.04 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.02 8 1 -0.04 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.02 9 1 0.00 -0.05 0.14 0.00 0.02 -0.06 0.00 0.04 -0.11 10 1 0.00 -0.25 0.59 0.00 0.16 -0.38 0.00 0.21 -0.51 11 1 0.00 -0.10 0.22 0.00 -0.24 0.51 0.00 0.17 -0.38 12 1 0.00 -0.10 -0.22 0.00 0.24 0.51 0.00 -0.17 -0.38 13 1 0.00 -0.25 -0.59 0.00 -0.16 -0.38 0.00 -0.21 -0.51 14 1 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.03 0.02 -0.02 15 1 0.00 -0.05 -0.14 0.00 -0.02 -0.06 0.00 -0.04 -0.11 16 1 0.04 0.02 -0.02 0.03 0.01 -0.01 0.03 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 117.603296 1343.757923 1439.058858 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.73649 0.06446 0.06019 Rotational constants (GHZ): 15.34601 1.34306 1.25411 1 imaginary frequencies ignored. Zero-point vibrational energy 372461.1 (Joules/Mol) 89.02035 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.91 224.31 279.15 300.28 494.16 (Kelvin) 503.47 544.92 979.66 1090.89 1224.33 1280.67 1372.96 1457.50 1462.24 1544.57 1547.42 1578.57 1614.19 1660.06 1915.83 1917.95 1963.24 1989.63 2076.12 2077.40 2169.98 2170.62 2189.31 2190.80 2464.13 2504.48 4351.17 4352.18 4412.44 4412.66 4479.67 4480.06 4506.18 4528.46 4531.91 4540.97 Zero-point correction= 0.141863 (Hartree/Particle) Thermal correction to Energy= 0.148799 Thermal correction to Enthalpy= 0.149743 Thermal correction to Gibbs Free Energy= 0.112058 Sum of electronic and zero-point Energies= -234.484048 Sum of electronic and thermal Energies= -234.477112 Sum of electronic and thermal Enthalpies= -234.476167 Sum of electronic and thermal Free Energies= -234.513852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.373 24.364 79.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.545 Vibrational 91.595 18.402 14.641 Vibration 1 0.617 1.908 2.734 Vibration 2 0.620 1.896 2.599 Vibration 3 0.635 1.848 2.189 Vibration 4 0.642 1.827 2.055 Vibration 5 0.722 1.589 1.196 Vibration 6 0.727 1.575 1.167 Vibration 7 0.749 1.515 1.044 Q Log10(Q) Ln(Q) Total Bot 0.286344D-51 -51.543113 -118.682403 Total V=0 0.511891D+14 13.709177 31.566547 Vib (Bot) 0.114779D-63 -63.940136 -147.227604 Vib (Bot) 1 0.139837D+01 0.145623 0.335309 Vib (Bot) 2 0.129834D+01 0.113387 0.261083 Vib (Bot) 3 0.103005D+01 0.012856 0.029603 Vib (Bot) 4 0.952157D+00 -0.021291 -0.049025 Vib (Bot) 5 0.539443D+00 -0.268054 -0.617217 Vib (Bot) 6 0.527273D+00 -0.277965 -0.640037 Vib (Bot) 7 0.477806D+00 -0.320748 -0.738550 Vib (V=0) 0.205189D+02 1.312154 3.021346 Vib (V=0) 1 0.198507D+01 0.297777 0.685656 Vib (V=0) 2 0.189129D+01 0.276757 0.637257 Vib (V=0) 3 0.164499D+01 0.216162 0.497732 Vib (V=0) 4 0.157545D+01 0.197406 0.454544 Vib (V=0) 5 0.123553D+01 0.091852 0.211497 Vib (V=0) 6 0.122665D+01 0.088720 0.204285 Vib (V=0) 7 0.119159D+01 0.076127 0.175290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.853544D+05 4.931226 11.354567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006438 0.000000000 -0.000011154 2 6 0.000018959 0.000000000 -0.000001705 3 6 -0.000003747 0.000000000 0.000001190 4 6 -0.000003858 0.000000000 -0.000000759 5 6 0.000019031 0.000000000 -0.000000452 6 6 0.000007659 0.000000000 0.000010353 7 1 -0.000012384 -0.000056299 0.000000510 8 1 -0.000012384 0.000056299 0.000000510 9 1 0.000006653 0.000000000 -0.000012211 10 1 -0.000003914 0.000000000 0.000005044 11 1 -0.000000566 0.000000000 0.000001186 12 1 -0.000000697 0.000000000 -0.000001115 13 1 -0.000004460 0.000000000 -0.000004569 14 1 -0.000012362 -0.000056299 0.000000895 15 1 0.000007993 0.000000000 0.000011380 16 1 -0.000012362 0.000056299 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056299 RMS 0.000017590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041928 RMS 0.000015151 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 --- -0.00205 0.00237 0.00245 0.01728 0.01792 Eigenvalues --- 0.02500 0.02511 0.02803 0.03030 0.05937 Eigenvalues --- 0.05960 0.06046 0.06063 0.11008 0.11506 Eigenvalues --- 0.12468 0.12530 0.13060 0.13389 0.14457 Eigenvalues --- 0.14654 0.14695 0.15017 0.16675 0.18605 Eigenvalues --- 0.18696 0.20032 0.31901 0.31986 0.32762 Eigenvalues --- 0.32763 0.33749 0.33790 0.34568 0.34610 Eigenvalues --- 0.34847 0.35057 0.35189 0.35299 0.36558 Eigenvalues --- 0.60137 0.61562 Eigenvalue 1 is -2.05D-03 should be greater than 0.000000 Eigenvector: D11 D12 D13 D14 D10 1 -0.52228 -0.49024 -0.49024 -0.45819 -0.08297 D18 D17 D8 D16 D9 1 -0.08297 -0.06393 -0.06393 -0.05019 -0.05019 Angle between quadratic step and forces= 37.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014330 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 0.00000 0.00000 -0.00002 -0.00002 2.83458 R2 2.07720 -0.00004 0.00000 -0.00010 -0.00010 2.07710 R3 2.07002 0.00000 0.00000 -0.00001 -0.00001 2.07002 R4 2.07720 -0.00004 0.00000 -0.00010 -0.00010 2.07710 R5 2.53787 0.00000 0.00000 -0.00001 -0.00001 2.53787 R6 2.06118 0.00000 0.00000 0.00001 0.00001 2.06119 R7 2.77487 0.00000 0.00000 0.00000 0.00000 2.77487 R8 2.06155 0.00000 0.00000 0.00000 0.00000 2.06156 R9 2.53787 0.00000 0.00000 -0.00001 -0.00001 2.53787 R10 2.06155 0.00000 0.00000 0.00000 0.00000 2.06156 R11 2.83460 0.00000 0.00000 -0.00002 -0.00002 2.83458 R12 2.06118 0.00000 0.00000 0.00001 0.00001 2.06119 R13 2.07720 -0.00004 0.00000 -0.00010 -0.00010 2.07710 R14 2.07720 -0.00004 0.00000 -0.00010 -0.00010 2.07710 R15 2.07002 0.00000 0.00000 -0.00001 -0.00001 2.07002 A1 1.94385 0.00002 0.00000 0.00005 0.00005 1.94390 A2 1.94659 -0.00001 0.00000 0.00000 0.00000 1.94659 A3 1.94385 0.00002 0.00000 0.00005 0.00005 1.94390 A4 1.88444 0.00001 0.00000 0.00019 0.00019 1.88463 A5 1.85686 -0.00004 0.00000 -0.00048 -0.00048 1.85638 A6 1.88444 0.00001 0.00000 0.00019 0.00019 1.88463 A7 2.17502 0.00001 0.00000 0.00005 0.00005 2.17507 A8 2.02206 -0.00001 0.00000 -0.00007 -0.00007 2.02199 A9 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A10 2.23175 0.00000 0.00000 0.00001 0.00001 2.23176 A11 2.04862 0.00000 0.00000 -0.00001 -0.00001 2.04861 A12 2.00281 0.00000 0.00000 0.00000 0.00000 2.00282 A13 2.23175 0.00000 0.00000 0.00001 0.00001 2.23176 A14 2.00281 0.00000 0.00000 0.00000 0.00000 2.00282 A15 2.04862 0.00000 0.00000 -0.00001 -0.00001 2.04861 A16 2.17502 0.00001 0.00000 0.00005 0.00005 2.17507 A17 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A18 2.02206 -0.00001 0.00000 -0.00007 -0.00007 2.02199 A19 1.94385 0.00002 0.00000 0.00005 0.00005 1.94390 A20 1.94385 0.00002 0.00000 0.00005 0.00005 1.94390 A21 1.94659 -0.00001 0.00000 0.00000 0.00000 1.94659 A22 1.85686 -0.00004 0.00000 -0.00048 -0.00048 1.85638 A23 1.88444 0.00001 0.00000 0.00019 0.00019 1.88463 A24 1.88444 0.00001 0.00000 0.00019 0.00019 1.88463 D1 -2.10667 -0.00002 0.00000 -0.00027 -0.00027 -2.10694 D2 1.03492 -0.00002 0.00000 -0.00027 -0.00027 1.03465 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10667 0.00002 0.00000 0.00027 0.00027 2.10694 D6 -1.03492 0.00002 0.00000 0.00027 0.00027 -1.03465 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 2.10667 0.00002 0.00000 0.00027 0.00027 2.10694 D20 -2.10667 -0.00002 0.00000 -0.00027 -0.00027 -2.10694 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.03492 0.00002 0.00000 0.00027 0.00027 -1.03465 D23 1.03492 -0.00002 0.00000 -0.00027 -0.00027 1.03465 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.368260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0909 -DE/DX = 0.0 ! ! R9 R(4,5) 1.343 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0907 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0992 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3747 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5315 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3747 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.9707 -DE/DX = 0.0 ! ! A5 A(14,1,16) 106.3903 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.9707 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6193 -DE/DX = 0.0 ! ! A8 A(1,2,13) 115.8554 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.5253 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.8698 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.3774 -DE/DX = 0.0 ! ! A12 A(4,3,12) 114.7528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8698 -DE/DX = 0.0 ! ! A14 A(3,4,11) 114.7528 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.3774 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.6193 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.5253 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.8554 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.3747 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.3747 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5315 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.3903 -DE/DX = 0.0 ! ! A23 A(7,6,9) 107.9707 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.9707 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -120.7034 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 59.2966 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 180.0 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 120.7034 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -59.2966 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(13,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D17 D(11,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(11,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 120.7034 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) -120.7034 -DE/DX = 0.0 ! ! D21 D(4,5,6,9) 0.0 -DE/DX = 0.0 ! ! D22 D(10,5,6,7) -59.2966 -DE/DX = 0.0 ! ! D23 D(10,5,6,8) 59.2966 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 3.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 07:26:00 2019.