Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611641/Gau-28207.inp" -scrdir="/scratch/webmo-13362/611641/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28208. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C6H12 2-methyl-2-pentene ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 H 7 B14 8 A13 9 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 -180. D2 -60. D3 60. D4 0. D5 0. D6 -123.2291 D7 180. D8 -60. D9 60. D10 60. D11 -60. D12 56.7709 D13 -180. D14 -60. D15 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,15) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.54 estimate D2E/DX2 ! ! R13 R(8,13) 1.09 estimate D2E/DX2 ! ! R14 R(8,14) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.09 estimate D2E/DX2 ! ! R16 R(9,11) 1.09 estimate D2E/DX2 ! ! R17 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,15) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,15) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A20 A(7,8,13) 109.4712 estimate D2E/DX2 ! ! A21 A(7,8,14) 109.4712 estimate D2E/DX2 ! ! A22 A(9,8,13) 109.4712 estimate D2E/DX2 ! ! A23 A(9,8,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,8,14) 109.4712 estimate D2E/DX2 ! ! A25 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A26 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A27 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A28 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A29 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A30 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,7,15) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,7,15) -180.0 estimate D2E/DX2 ! ! D17 D(2,7,8,9) -123.2291 estimate D2E/DX2 ! ! D18 D(2,7,8,13) -3.2291 estimate D2E/DX2 ! ! D19 D(2,7,8,14) 116.7709 estimate D2E/DX2 ! ! D20 D(15,7,8,9) 56.7709 estimate D2E/DX2 ! ! D21 D(15,7,8,13) 176.7709 estimate D2E/DX2 ! ! D22 D(15,7,8,14) -63.2291 estimate D2E/DX2 ! ! D23 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D24 D(7,8,9,11) -60.0 estimate D2E/DX2 ! ! D25 D(7,8,9,12) 60.0 estimate D2E/DX2 ! ! D26 D(13,8,9,10) 60.0 estimate D2E/DX2 ! ! D27 D(13,8,9,11) 180.0 estimate D2E/DX2 ! ! D28 D(13,8,9,12) -60.0 estimate D2E/DX2 ! ! D29 D(14,8,9,10) -60.0 estimate D2E/DX2 ! ! D30 D(14,8,9,11) 60.0 estimate D2E/DX2 ! ! D31 D(14,8,9,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 108. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 -0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 -0.000000 2.194500 8 6 0 -1.133627 -0.000000 3.734500 9 6 0 -1.929265 -1.214516 4.247833 10 1 0 -1.929265 -1.214516 5.337833 11 1 0 -2.955296 -1.156629 3.884500 12 1 0 -1.466382 -2.132027 3.884500 13 1 0 -0.107597 -0.057887 4.097833 14 1 0 -1.596511 0.917512 4.097833 15 1 0 -2.077595 -0.000000 1.649500 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 3.902768 2.470008 2.849000 2.295414 3.588258 9 C 4.820913 3.539700 3.984602 3.407640 4.433275 10 H 5.804272 4.429521 4.614069 3.832544 5.063650 11 H 5.016065 3.945661 4.712976 4.279850 5.203230 12 H 4.667457 3.491776 3.855507 3.400442 4.035862 13 H 4.099654 2.560750 2.297167 1.434952 2.991853 14 H 4.492540 3.151696 3.553054 2.968702 4.442590 15 H 2.652782 2.080479 3.474630 3.649372 4.100350 16 H 1.090000 2.163046 3.566881 4.324332 3.898998 17 H 1.090000 2.163046 2.934438 3.898998 3.303401 18 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 3.588258 1.540000 0.000000 9 C 4.896684 2.514809 1.540000 0.000000 10 H 5.473951 3.462461 2.163046 1.090000 0.000000 11 H 5.584901 2.740870 2.163046 1.090000 1.779963 12 H 4.886516 2.740870 2.163046 1.090000 1.779963 13 H 3.026096 2.163046 1.090000 2.163046 2.488748 14 H 4.058366 2.163046 1.090000 2.163046 2.488748 15 H 4.100350 1.090000 2.288733 2.872000 3.885982 16 H 3.898998 2.560027 4.099203 4.852916 5.898410 17 H 2.782839 3.169968 4.505377 5.626765 6.549880 18 H 3.303401 3.169968 4.505377 5.228470 6.211066 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 2.665216 3.148706 3.143021 2.658497 0.000000 16 H 4.806002 4.773060 4.555423 4.589926 2.270211 17 H 5.853848 5.576546 4.602894 4.935211 3.399861 18 H 5.490904 4.848506 4.580454 5.255719 3.399861 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251007 -0.878677 0.144576 2 6 0 0.972538 -0.039673 -0.037606 3 6 0 1.027214 1.491247 0.120176 4 1 0 0.033929 1.909107 -0.043767 5 1 0 1.364989 1.741011 1.125972 6 1 0 1.721425 1.907196 -0.610001 7 6 0 -0.160636 -0.627802 -0.326574 8 6 0 -1.439105 0.211202 -0.508755 9 6 0 -2.522436 -0.285566 0.466548 10 1 0 -3.427326 0.308274 0.337601 11 1 0 -2.743056 -1.333148 0.261611 12 1 0 -2.163699 -0.183433 1.490743 13 1 0 -1.218485 1.258784 -0.303818 14 1 0 -1.797842 0.109069 -1.532951 15 1 0 -0.199336 -1.711375 -0.438251 16 1 0 2.017946 -1.933023 -0.004210 17 1 0 2.998200 -0.565331 -0.584545 18 1 0 2.641765 -0.731516 1.151428 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3527761 1.9728730 1.6622737 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.6012296978 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.22D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.838833235 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17980 -10.17458 -10.17436 -10.17220 -10.16687 Alpha occ. eigenvalues -- -10.16439 -0.80974 -0.74879 -0.69010 -0.66672 Alpha occ. eigenvalues -- -0.59729 -0.50522 -0.46837 -0.43953 -0.42618 Alpha occ. eigenvalues -- -0.41149 -0.38978 -0.38811 -0.37549 -0.35612 Alpha occ. eigenvalues -- -0.34586 -0.32559 -0.30508 -0.23083 Alpha virt. eigenvalues -- 0.04647 0.10218 0.11693 0.12430 0.14870 Alpha virt. eigenvalues -- 0.16024 0.16609 0.17841 0.18090 0.18607 Alpha virt. eigenvalues -- 0.19271 0.21048 0.22336 0.23936 0.24721 Alpha virt. eigenvalues -- 0.29415 0.34698 0.45298 0.50057 0.51315 Alpha virt. eigenvalues -- 0.53079 0.53479 0.56212 0.57450 0.60652 Alpha virt. eigenvalues -- 0.62252 0.64055 0.65490 0.71621 0.73567 Alpha virt. eigenvalues -- 0.73861 0.75894 0.78322 0.80855 0.83456 Alpha virt. eigenvalues -- 0.85931 0.87917 0.89014 0.90333 0.91401 Alpha virt. eigenvalues -- 0.92279 0.92990 0.94942 0.96264 0.97988 Alpha virt. eigenvalues -- 0.98982 1.03692 1.03862 1.15068 1.18713 Alpha virt. eigenvalues -- 1.27886 1.34851 1.41617 1.43322 1.49199 Alpha virt. eigenvalues -- 1.51169 1.58908 1.66212 1.78881 1.81973 Alpha virt. eigenvalues -- 1.83849 1.86663 1.91236 1.94811 1.98537 Alpha virt. eigenvalues -- 2.03059 2.06071 2.09749 2.10969 2.17303 Alpha virt. eigenvalues -- 2.23649 2.26244 2.28844 2.32621 2.36033 Alpha virt. eigenvalues -- 2.39032 2.41296 2.44889 2.50142 2.53476 Alpha virt. eigenvalues -- 2.61067 2.70947 2.91618 3.00499 4.11068 Alpha virt. eigenvalues -- 4.17976 4.27721 4.29809 4.42341 4.56330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165306 0.363958 -0.073743 0.004794 -0.000650 -0.000596 2 C 0.363958 4.612115 0.376994 -0.028207 -0.031745 -0.032558 3 C -0.073743 0.376994 5.201912 0.364618 0.362741 0.362681 4 H 0.004794 -0.028207 0.364618 0.568429 -0.027278 -0.025458 5 H -0.000650 -0.031745 0.362741 -0.027278 0.575378 -0.032631 6 H -0.000596 -0.032558 0.362681 -0.025458 -0.032631 0.573720 7 C -0.038257 0.733542 -0.044896 -0.010421 -0.000957 -0.000182 8 C 0.007470 -0.017757 -0.047432 -0.009736 0.001680 0.001481 9 C -0.000178 -0.002665 0.001741 -0.000473 0.000052 -0.000053 10 H 0.000004 -0.000001 -0.000033 0.000080 -0.000007 0.000002 11 H -0.000005 0.000402 -0.000057 -0.000002 0.000003 0.000000 12 H -0.000061 0.001030 0.000394 0.000064 -0.000069 0.000004 13 H 0.000066 -0.008057 -0.014646 0.011989 0.000385 -0.000268 14 H -0.000221 -0.001734 0.001871 0.000031 -0.000067 0.000058 15 H -0.017999 -0.037905 0.008103 -0.000173 -0.000191 -0.000188 16 H 0.365954 -0.030183 0.004451 -0.000190 -0.000058 -0.000061 17 H 0.363403 -0.031573 -0.000385 -0.000053 -0.000642 0.003500 18 H 0.363295 -0.031793 -0.000250 -0.000073 0.003516 -0.000655 7 8 9 10 11 12 1 C -0.038257 0.007470 -0.000178 0.000004 -0.000005 -0.000061 2 C 0.733542 -0.017757 -0.002665 -0.000001 0.000402 0.001030 3 C -0.044896 -0.047432 0.001741 -0.000033 -0.000057 0.000394 4 H -0.010421 -0.009736 -0.000473 0.000080 -0.000002 0.000064 5 H -0.000957 0.001680 0.000052 -0.000007 0.000003 -0.000069 6 H -0.000182 0.001481 -0.000053 0.000002 0.000000 0.000004 7 C 4.916455 0.371204 -0.051067 0.004720 -0.004028 0.000372 8 C 0.371204 5.054417 0.354726 -0.030435 -0.037185 -0.037948 9 C -0.051067 0.354726 5.082461 0.366531 0.381490 0.377768 10 H 0.004720 -0.030435 0.366531 0.585698 -0.029803 -0.029253 11 H -0.004028 -0.037185 0.381490 -0.029803 0.573151 -0.030441 12 H 0.000372 -0.037948 0.377768 -0.029253 -0.030441 0.570470 13 H -0.042771 0.377568 -0.033678 -0.003079 0.004844 -0.004500 14 H -0.033045 0.368197 -0.041245 -0.002363 -0.004365 0.005637 15 H 0.351014 -0.055545 -0.000504 -0.000089 0.003188 0.000017 16 H -0.005356 0.000021 -0.000006 0.000000 0.000004 -0.000002 17 H -0.000810 -0.000235 -0.000005 0.000000 0.000000 0.000002 18 H -0.001111 -0.000162 0.000023 -0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.000066 -0.000221 -0.017999 0.365954 0.363403 0.363295 2 C -0.008057 -0.001734 -0.037905 -0.030183 -0.031573 -0.031793 3 C -0.014646 0.001871 0.008103 0.004451 -0.000385 -0.000250 4 H 0.011989 0.000031 -0.000173 -0.000190 -0.000053 -0.000073 5 H 0.000385 -0.000067 -0.000191 -0.000058 -0.000642 0.003516 6 H -0.000268 0.000058 -0.000188 -0.000061 0.003500 -0.000655 7 C -0.042771 -0.033045 0.351014 -0.005356 -0.000810 -0.001111 8 C 0.377568 0.368197 -0.055545 0.000021 -0.000235 -0.000162 9 C -0.033678 -0.041245 -0.000504 -0.000006 -0.000005 0.000023 10 H -0.003079 -0.002363 -0.000089 0.000000 0.000000 -0.000000 11 H 0.004844 -0.004365 0.003188 0.000004 0.000000 0.000000 12 H -0.004500 0.005637 0.000017 -0.000002 0.000002 -0.000007 13 H 0.603854 -0.034085 0.004573 0.000026 -0.000008 0.000007 14 H -0.034085 0.602349 -0.000149 -0.000009 0.000026 -0.000005 15 H 0.004573 -0.000149 0.625157 0.009286 0.000321 0.000313 16 H 0.000026 -0.000009 0.009286 0.560283 -0.027538 -0.027377 17 H -0.000008 0.000026 0.000321 -0.027538 0.578381 -0.034868 18 H 0.000007 -0.000005 0.000313 -0.027377 -0.034868 0.579099 Mulliken charges: 1 1 C -0.502540 2 C 0.166137 3 C -0.504064 4 H 0.152058 5 H 0.150538 6 H 0.151205 7 C -0.144406 8 C -0.300326 9 C -0.434917 10 H 0.138032 11 H 0.142804 12 H 0.146524 13 H 0.137779 14 H 0.139118 15 H 0.110772 16 H 0.150754 17 H 0.150482 18 H 0.150049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051255 2 C 0.166137 3 C -0.050263 7 C -0.033633 8 C -0.023428 9 C -0.007558 Electronic spatial extent (au): = 806.8946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1709 Y= 0.1628 Z= -0.0006 Tot= 0.2360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5293 YY= -38.7838 ZZ= -40.3317 XY= -0.1059 XZ= 0.6050 YZ= 0.3115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0190 YY= 0.7645 ZZ= -0.7835 XY= -0.1059 XZ= 0.6050 YZ= 0.3115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7306 YYY= -2.8687 ZZZ= 1.3424 XYY= -0.9787 XXY= 1.5929 XXZ= -2.0155 XZZ= 1.0727 YZZ= 1.0359 YYZ= -0.9196 XYZ= -0.6924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.0608 YYYY= -245.7254 ZZZZ= -96.0468 XXXY= -0.2982 XXXZ= 2.4506 YYYX= -1.7036 YYYZ= 0.7117 ZZZX= 3.3599 ZZZY= 0.5785 XXYY= -169.4589 XXZZ= -142.6392 YYZZ= -58.5569 XXYZ= 0.5695 YYXZ= -0.2681 ZZXY= 1.2014 N-N= 2.366012296978D+02 E-N=-1.017871375498D+03 KE= 2.335817417761D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004794476 -0.000583698 0.026788128 2 6 0.032550538 -0.000392384 -0.024909281 3 6 -0.013050741 0.000164553 -0.021331888 4 1 0.015637244 0.000554784 -0.008664450 5 1 0.006427928 -0.001856858 -0.000676530 6 1 0.006333359 0.001894796 -0.000333544 7 6 -0.014518538 0.005050353 0.039963759 8 6 -0.023811099 -0.012336848 -0.019062789 9 6 0.005975966 0.010905036 0.001343448 10 1 -0.003021174 -0.003752276 0.004274013 11 1 -0.004295974 -0.003567257 0.000699703 12 1 -0.001140359 -0.004447052 0.000167615 13 1 -0.013660253 0.003246690 0.007325509 14 1 -0.000588133 0.005054745 0.004214441 15 1 -0.002219938 0.000047653 0.004768914 16 1 -0.001304558 0.000009861 -0.002964293 17 1 0.002909389 0.001895762 -0.005682302 18 1 0.002981868 -0.001887859 -0.005920454 ------------------------------------------------------------------- Cartesian Forces: Max 0.039963759 RMS 0.011423298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084554259 RMS 0.018282502 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01001 Eigenvalues --- 0.01459 0.03293 0.04356 0.05410 0.05720 Eigenvalues --- 0.05720 0.07243 0.07243 0.07243 0.07243 Eigenvalues --- 0.08669 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.22000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.64754 RFO step: Lambda=-7.62706325D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.20387783 RMS(Int)= 0.00982907 Iteration 2 RMS(Cart)= 0.02101579 RMS(Int)= 0.00016031 Iteration 3 RMS(Cart)= 0.00031452 RMS(Int)= 0.00010758 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01222 0.00000 -0.02089 -0.02089 2.88929 R2 2.05980 0.00222 0.00000 0.00323 0.00323 2.06303 R3 2.05980 0.00481 0.00000 0.00701 0.00701 2.06681 R4 2.05980 0.00492 0.00000 0.00716 0.00716 2.06696 R5 2.91018 -0.00221 0.00000 -0.00378 -0.00378 2.90640 R6 2.47365 0.07145 0.00000 0.06099 0.06099 2.53464 R7 2.05980 -0.01138 0.00000 -0.01656 -0.01656 2.04324 R8 2.05980 0.00505 0.00000 0.00735 0.00735 2.06715 R9 2.05980 0.00495 0.00000 0.00720 0.00720 2.06700 R10 2.91018 -0.00104 0.00000 -0.00178 -0.00178 2.90840 R11 2.05980 -0.00046 0.00000 -0.00067 -0.00067 2.05913 R12 2.91018 0.00412 0.00000 0.00705 0.00705 2.91723 R13 2.05980 -0.01059 0.00000 -0.01541 -0.01541 2.04439 R14 2.05980 0.00591 0.00000 0.00860 0.00860 2.06840 R15 2.05980 0.00427 0.00000 0.00622 0.00622 2.06602 R16 2.05980 0.00362 0.00000 0.00527 0.00527 2.06507 R17 2.05980 0.00320 0.00000 0.00466 0.00466 2.06446 A1 1.91063 0.00189 0.00000 0.00542 0.00537 1.91601 A2 1.91063 0.00463 0.00000 0.01182 0.01177 1.92240 A3 1.91063 0.00504 0.00000 0.01298 0.01293 1.92356 A4 1.91063 -0.00294 0.00000 -0.00729 -0.00733 1.90331 A5 1.91063 -0.00301 0.00000 -0.00729 -0.00734 1.90329 A6 1.91063 -0.00562 0.00000 -0.01565 -0.01571 1.89492 A7 2.09440 -0.04952 0.00000 -0.09377 -0.09377 2.00062 A8 2.09440 -0.02458 0.00000 -0.04654 -0.04654 2.04785 A9 2.09440 0.07410 0.00000 0.14031 0.14031 2.23471 A10 1.91063 0.02030 0.00000 0.05615 0.05577 1.96641 A11 1.91063 0.00090 0.00000 0.00098 0.00075 1.91138 A12 1.91063 0.00089 0.00000 0.00061 0.00040 1.91103 A13 1.91063 -0.00782 0.00000 -0.01704 -0.01743 1.89321 A14 1.91063 -0.00839 0.00000 -0.01921 -0.01955 1.89108 A15 1.91063 -0.00587 0.00000 -0.02150 -0.02154 1.88909 A16 2.09440 0.08455 0.00000 0.17632 0.17632 2.27071 A17 2.09440 -0.03688 0.00000 -0.07405 -0.07405 2.02035 A18 2.09440 -0.04767 0.00000 -0.10227 -0.10227 1.99213 A19 1.91063 0.00400 0.00000 0.01116 0.01111 1.92174 A20 1.91063 0.00689 0.00000 0.02942 0.02945 1.94009 A21 1.91063 -0.00220 0.00000 -0.00590 -0.00582 1.90481 A22 1.91063 -0.00496 0.00000 -0.01276 -0.01309 1.89755 A23 1.91063 -0.00149 0.00000 -0.00827 -0.00834 1.90230 A24 1.91063 -0.00225 0.00000 -0.01365 -0.01380 1.89683 A25 1.91063 0.00552 0.00000 0.01478 0.01470 1.92533 A26 1.91063 0.00445 0.00000 0.01146 0.01140 1.92203 A27 1.91063 0.00277 0.00000 0.00707 0.00702 1.91766 A28 1.91063 -0.00479 0.00000 -0.01222 -0.01232 1.89832 A29 1.91063 -0.00392 0.00000 -0.00987 -0.00994 1.90070 A30 1.91063 -0.00403 0.00000 -0.01122 -0.01126 1.89938 D1 -3.14159 0.00009 0.00000 0.00049 0.00046 -3.14113 D2 0.00000 -0.00002 0.00000 -0.00031 -0.00027 -0.00027 D3 -1.04720 0.00049 0.00000 0.00213 0.00209 -1.04511 D4 2.09440 0.00038 0.00000 0.00133 0.00136 2.09575 D5 1.04720 -0.00047 0.00000 -0.00185 -0.00188 1.04532 D6 -2.09440 -0.00058 0.00000 -0.00265 -0.00261 -2.09700 D7 3.14159 -0.00036 0.00000 -0.00196 -0.00199 3.13960 D8 -1.04720 0.00303 0.00000 0.01216 0.01228 -1.03492 D9 1.04720 -0.00307 0.00000 -0.01320 -0.01333 1.03387 D10 -0.00000 -0.00025 0.00000 -0.00117 -0.00117 -0.00117 D11 2.09440 0.00315 0.00000 0.01295 0.01310 2.10749 D12 -2.09440 -0.00296 0.00000 -0.01240 -0.01250 -2.10690 D13 3.14159 -0.00099 0.00000 -0.00573 -0.00571 3.13588 D14 -0.00000 -0.00063 0.00000 -0.00327 -0.00324 -0.00324 D15 0.00000 -0.00110 0.00000 -0.00652 -0.00655 -0.00655 D16 3.14159 -0.00074 0.00000 -0.00407 -0.00408 3.13751 D17 -2.15075 -0.00051 0.00000 -0.00610 -0.00624 -2.15699 D18 -0.05636 0.00009 0.00000 0.00313 0.00327 -0.05309 D19 2.03804 0.00021 0.00000 0.00081 0.00078 2.03882 D20 0.99084 -0.00087 0.00000 -0.00855 -0.00868 0.98216 D21 3.08523 -0.00027 0.00000 0.00068 0.00083 3.08607 D22 -1.10356 -0.00015 0.00000 -0.00164 -0.00165 -1.10521 D23 3.14159 0.00307 0.00000 0.01398 0.01394 -3.12766 D24 -1.04720 0.00331 0.00000 0.01508 0.01507 -1.03213 D25 1.04720 0.00279 0.00000 0.01269 0.01265 1.05985 D26 1.04720 -0.00478 0.00000 -0.02108 -0.02098 1.02622 D27 3.14159 -0.00455 0.00000 -0.01997 -0.01985 3.12174 D28 -1.04720 -0.00506 0.00000 -0.02237 -0.02227 -1.06947 D29 -1.04720 0.00191 0.00000 0.00852 0.00845 -1.03875 D30 1.04720 0.00215 0.00000 0.00963 0.00958 1.05677 D31 3.14159 0.00164 0.00000 0.00724 0.00716 -3.13444 Item Value Threshold Converged? Maximum Force 0.084554 0.000450 NO RMS Force 0.018283 0.000300 NO Maximum Displacement 0.883178 0.001800 NO RMS Displacement 0.217436 0.001200 NO Predicted change in Energy=-3.611098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015194 -0.007772 0.080974 2 6 0 0.107444 0.007100 1.604921 3 6 0 1.552092 0.043744 2.131317 4 1 0 1.601862 0.055439 3.211345 5 1 0 2.095460 -0.833707 1.768788 6 1 0 2.055610 0.938325 1.753668 7 6 0 -1.030555 -0.011957 2.314576 8 6 0 -1.249003 -0.011231 3.838053 9 6 0 -2.095401 -1.233600 4.253418 10 1 0 -2.264597 -1.228742 5.333528 11 1 0 -3.062933 -1.210937 3.745917 12 1 0 -1.575775 -2.155077 3.980739 13 1 0 -0.306317 -0.045459 4.367729 14 1 0 -1.778889 0.902779 4.124148 15 1 0 -1.951362 -0.033458 1.732360 16 1 0 -1.068568 -0.033238 -0.204650 17 1 0 0.448105 0.887676 -0.342966 18 1 0 0.487539 -0.887949 -0.330031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528946 0.000000 3 C 2.581268 1.538000 0.000000 4 H 3.523930 2.194588 1.081237 0.000000 5 H 2.825906 2.164721 1.093891 1.764990 0.000000 6 H 2.825108 2.164407 1.093812 1.763575 1.772545 7 C 2.453559 1.341273 2.589740 2.781789 3.277976 8 C 3.954484 2.612884 3.280565 2.919698 4.017930 9 C 4.820707 3.661475 4.408983 4.051825 4.888417 10 H 5.842937 4.588725 5.142032 4.593722 5.645664 11 H 4.916110 4.014819 5.047734 4.863105 5.537180 12 H 4.717468 3.626671 4.247202 3.946609 4.485166 13 H 4.296795 2.794113 2.909155 2.233506 3.625516 14 H 4.504108 3.272155 3.975519 3.602870 4.855274 15 H 2.544894 2.063145 3.526942 3.849766 4.125348 16 H 1.091708 2.158513 3.511485 4.336828 3.813959 17 H 1.093709 2.164654 2.837796 3.828432 3.183778 18 H 1.093790 2.165554 2.838937 3.830540 2.644502 6 7 8 9 10 6 H 0.000000 7 C 3.277509 0.000000 8 C 4.020794 1.539060 0.000000 9 C 5.310076 2.526939 1.543730 0.000000 10 H 6.014629 3.481020 2.179497 1.093292 0.000000 11 H 5.898124 2.759865 2.176724 1.092790 1.777123 12 H 5.264593 2.768813 2.173296 1.092468 1.778373 13 H 3.657847 2.177402 1.081843 2.150713 2.483503 14 H 4.508195 2.161319 1.094552 2.163563 2.498378 15 H 4.123184 1.089644 2.219853 2.795858 3.807260 16 H 3.813061 2.519603 4.046788 4.729654 5.790607 17 H 2.642444 3.171483 4.600992 5.665332 6.637813 18 H 3.183697 3.172683 4.599689 5.272482 6.306052 11 12 13 14 15 11 H 0.000000 12 H 1.777127 0.000000 13 H 3.056783 2.492343 0.000000 14 H 2.501924 3.067948 1.768320 0.000000 15 H 2.583885 3.114087 3.106684 2.574284 0.000000 16 H 4.579460 4.719845 4.635497 4.485441 2.128693 17 H 5.783644 5.661171 4.861125 4.991476 3.303469 18 H 5.415121 4.944251 4.838279 5.308777 3.306335 16 17 18 16 H 0.000000 17 H 1.779751 0.000000 18 H 1.779809 1.776110 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093725 -1.074031 0.102967 2 6 0 0.987025 -0.029032 -0.041496 3 6 0 1.449610 1.425129 0.150531 4 1 0 0.643305 2.136947 0.039799 5 1 0 1.880945 1.542546 1.148909 6 1 0 2.222315 1.662685 -0.586299 7 6 0 -0.248191 -0.474017 -0.315801 8 6 0 -1.561319 0.304197 -0.512738 9 6 0 -2.633728 -0.206191 0.473439 10 1 0 -3.572403 0.334802 0.326793 11 1 0 -2.813834 -1.272241 0.314412 12 1 0 -2.295121 -0.055313 1.501090 13 1 0 -1.415591 1.363678 -0.349496 14 1 0 -1.917965 0.153012 -1.536452 15 1 0 -0.351165 -1.554229 -0.415112 16 1 0 1.680447 -2.073121 -0.048185 17 1 0 2.878486 -0.896473 -0.637858 18 1 0 2.537847 -1.018621 1.100996 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2770475 1.8224568 1.5503332 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.4084673561 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.58D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998898 -0.012972 -0.004590 0.044878 Ang= -5.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.853765624 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002403486 -0.000018243 0.015054408 2 6 0.005797580 -0.000248598 -0.006382621 3 6 -0.021787778 -0.000590209 -0.008230181 4 1 0.000328123 0.000049932 0.008229758 5 1 0.002818190 -0.000727190 -0.001005575 6 1 0.002749587 0.000883662 -0.001025879 7 6 0.003458219 0.003584262 0.019100099 8 6 -0.004505007 -0.009861908 -0.023369598 9 6 0.004335961 0.007273108 -0.000047960 10 1 -0.001737017 -0.001607722 0.001632079 11 1 -0.002363073 -0.002190499 0.000007049 12 1 -0.000981394 -0.002533671 0.000136011 13 1 0.008143254 0.003172948 0.003963164 14 1 0.000549588 0.002900797 0.001602434 15 1 -0.002511388 -0.000100812 0.001871681 16 1 -0.000071426 -0.000029457 -0.003635768 17 1 0.001658463 0.000879891 -0.003959329 18 1 0.001714633 -0.000836290 -0.003939771 ------------------------------------------------------------------- Cartesian Forces: Max 0.023369598 RMS 0.006458083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016403800 RMS 0.004322272 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-3.61D-02 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01096 Eigenvalues --- 0.01478 0.03294 0.04273 0.05435 0.05582 Eigenvalues --- 0.05623 0.06813 0.07111 0.07139 0.07241 Eigenvalues --- 0.08763 0.12484 0.15813 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16128 0.21917 0.23324 0.24652 Eigenvalues --- 0.27702 0.28484 0.28519 0.28519 0.34129 Eigenvalues --- 0.34703 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.49863 0.75435 RFO step: Lambda=-3.37734240D-03 EMin= 2.36823102D-03 Quartic linear search produced a step of -0.18576. Iteration 1 RMS(Cart)= 0.06220872 RMS(Int)= 0.00106128 Iteration 2 RMS(Cart)= 0.00173104 RMS(Int)= 0.00008358 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00008358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88929 -0.00397 0.00388 -0.01647 -0.01259 2.87670 R2 2.06303 0.00102 -0.00060 0.00326 0.00266 2.06569 R3 2.06681 0.00296 -0.00130 0.00878 0.00748 2.07429 R4 2.06696 0.00294 -0.00133 0.00879 0.00746 2.07442 R5 2.90640 -0.01563 0.00070 -0.04504 -0.04434 2.86206 R6 2.53464 -0.00114 -0.01133 0.01840 0.00707 2.54171 R7 2.04324 0.00824 0.00308 0.01450 0.01757 2.06081 R8 2.06715 0.00232 -0.00137 0.00739 0.00603 2.07318 R9 2.06700 0.00234 -0.00134 0.00741 0.00608 2.07308 R10 2.90840 -0.01640 0.00033 -0.04671 -0.04638 2.86202 R11 2.05913 0.00112 0.00012 0.00242 0.00254 2.06167 R12 2.91723 0.00013 -0.00131 0.00215 0.00084 2.91806 R13 2.04439 0.00894 0.00286 0.01643 0.01929 2.06368 R14 2.06840 0.00257 -0.00160 0.00834 0.00674 2.07514 R15 2.06602 0.00187 -0.00116 0.00606 0.00490 2.07092 R16 2.06507 0.00204 -0.00098 0.00619 0.00521 2.07028 R17 2.06446 0.00164 -0.00087 0.00508 0.00421 2.06868 A1 1.91601 0.00426 -0.00100 0.02485 0.02365 1.93966 A2 1.92240 0.00263 -0.00219 0.01352 0.01123 1.93364 A3 1.92356 0.00263 -0.00240 0.01367 0.01116 1.93473 A4 1.90331 -0.00287 0.00136 -0.01269 -0.01152 1.89178 A5 1.90329 -0.00286 0.00136 -0.01270 -0.01153 1.89177 A6 1.89492 -0.00399 0.00292 -0.02775 -0.02483 1.87010 A7 2.00062 -0.00200 0.01742 -0.02845 -0.01104 1.98959 A8 2.04785 0.01626 0.00865 0.04128 0.04993 2.09778 A9 2.23471 -0.01426 -0.02606 -0.01283 -0.03889 2.19581 A10 1.96641 -0.00056 -0.01036 0.00499 -0.00529 1.96112 A11 1.91138 0.00188 -0.00014 0.00976 0.00964 1.92103 A12 1.91103 0.00181 -0.00007 0.00960 0.00955 1.92058 A13 1.89321 -0.00045 0.00324 -0.00600 -0.00268 1.89053 A14 1.89108 -0.00041 0.00363 -0.00564 -0.00194 1.88914 A15 1.88909 -0.00242 0.00400 -0.01384 -0.00987 1.87922 A16 2.27071 -0.00738 -0.03275 0.01104 -0.02172 2.24899 A17 2.02035 0.00670 0.01376 0.01164 0.02539 2.04574 A18 1.99213 0.00068 0.01900 -0.02269 -0.00370 1.98843 A19 1.92174 0.00458 -0.00206 0.02241 0.02030 1.94204 A20 1.94009 -0.00237 -0.00547 -0.01410 -0.01977 1.92031 A21 1.90481 -0.00132 0.00108 -0.00541 -0.00457 1.90024 A22 1.89755 0.00089 0.00243 0.01032 0.01293 1.91047 A23 1.90230 -0.00082 0.00155 0.00414 0.00568 1.90797 A24 1.89683 -0.00101 0.00256 -0.01752 -0.01510 1.88173 A25 1.92533 0.00215 -0.00273 0.01315 0.01037 1.93571 A26 1.92203 0.00258 -0.00212 0.01423 0.01206 1.93410 A27 1.91766 0.00211 -0.00130 0.01176 0.01040 1.92806 A28 1.89832 -0.00244 0.00229 -0.01440 -0.01215 1.88616 A29 1.90070 -0.00203 0.00185 -0.01092 -0.00912 1.89157 A30 1.89938 -0.00253 0.00209 -0.01473 -0.01269 1.88669 D1 -3.14113 -0.00002 -0.00009 -0.00232 -0.00246 3.13960 D2 -0.00027 0.00001 0.00005 0.00144 0.00154 0.00127 D3 -1.04511 0.00078 -0.00039 0.00620 0.00584 -1.03927 D4 2.09575 0.00081 -0.00025 0.00996 0.00984 2.10559 D5 1.04532 -0.00083 0.00035 -0.01097 -0.01075 1.03457 D6 -2.09700 -0.00081 0.00048 -0.00721 -0.00675 -2.10375 D7 3.13960 0.00005 0.00037 0.00899 0.00931 -3.13428 D8 -1.03492 0.00042 -0.00228 0.01149 0.00910 -1.02582 D9 1.03387 -0.00032 0.00248 0.00618 0.00864 1.04251 D10 -0.00117 -0.00000 0.00022 0.00472 0.00500 0.00383 D11 2.10749 0.00037 -0.00243 0.00722 0.00480 2.11229 D12 -2.10690 -0.00037 0.00232 0.00191 0.00433 -2.10256 D13 3.13588 -0.00023 0.00106 -0.00429 -0.00327 3.13261 D14 -0.00324 0.00001 0.00060 0.00223 0.00284 -0.00040 D15 -0.00655 -0.00019 0.00122 0.00005 0.00125 -0.00530 D16 3.13751 0.00005 0.00076 0.00657 0.00736 -3.13831 D17 -2.15699 -0.00034 0.00116 0.02792 0.02915 -2.12784 D18 -0.05309 0.00228 -0.00061 0.04658 0.04576 -0.00733 D19 2.03882 -0.00130 -0.00015 0.01259 0.01254 2.05136 D20 0.98216 -0.00057 0.00161 0.02152 0.02324 1.00541 D21 3.08607 0.00205 -0.00015 0.04018 0.03985 3.12591 D22 -1.10521 -0.00153 0.00031 0.00620 0.00662 -1.09859 D23 -3.12766 0.00009 -0.00259 0.00578 0.00322 -3.12443 D24 -1.03213 0.00008 -0.00280 0.00538 0.00261 -1.02952 D25 1.05985 -0.00010 -0.00235 0.00351 0.00118 1.06103 D26 1.02622 -0.00043 0.00390 0.00249 0.00630 1.03252 D27 3.12174 -0.00044 0.00369 0.00209 0.00569 3.12743 D28 -1.06947 -0.00062 0.00414 0.00021 0.00426 -1.06520 D29 -1.03875 0.00074 -0.00157 0.01526 0.01375 -1.02500 D30 1.05677 0.00073 -0.00178 0.01486 0.01314 1.06991 D31 -3.13444 0.00055 -0.00133 0.01299 0.01172 -3.12272 Item Value Threshold Converged? Maximum Force 0.016404 0.000450 NO RMS Force 0.004322 0.000300 NO Maximum Displacement 0.221418 0.001800 NO RMS Displacement 0.062166 0.001200 NO Predicted change in Energy=-2.007589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014575 0.005532 0.063959 2 6 0 0.070403 0.010264 1.585214 3 6 0 1.475682 0.020964 2.149926 4 1 0 1.484692 0.016782 3.240416 5 1 0 2.029829 -0.857697 1.797137 6 1 0 2.012458 0.913564 1.805533 7 6 0 -1.066485 0.001187 2.303869 8 6 0 -1.239475 -0.006946 3.808451 9 6 0 -2.053209 -1.234666 4.272143 10 1 0 -2.189632 -1.225467 5.359465 11 1 0 -3.044309 -1.243710 3.805391 12 1 0 -1.539074 -2.161004 3.996606 13 1 0 -0.262882 -0.012021 4.297144 14 1 0 -1.761775 0.910414 4.110968 15 1 0 -2.006548 -0.009091 1.750305 16 1 0 -1.018746 -0.004201 -0.292481 17 1 0 0.514340 0.892222 -0.347003 18 1 0 0.529674 -0.874190 -0.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522286 0.000000 3 C 2.546827 1.514538 0.000000 4 H 3.500178 2.177142 1.090535 0.000000 5 H 2.794694 2.153513 1.097080 1.773399 0.000000 6 H 2.801631 2.153153 1.097027 1.772468 1.771366 7 C 2.487147 1.345013 2.546901 2.717695 3.252940 8 C 3.948926 2.580476 3.181755 2.782860 3.931604 9 C 4.850013 3.644059 4.305054 3.891957 4.789464 10 H 5.866538 4.569437 5.028843 4.419752 5.534374 11 H 4.991562 4.025304 4.976976 4.734965 5.470738 12 H 4.751149 3.622104 4.154512 3.802333 4.390142 13 H 4.242304 2.732424 2.763013 2.042430 3.495959 14 H 4.511376 3.247550 3.888179 3.477928 4.780825 15 H 2.632283 2.083592 3.505214 3.796032 4.124883 16 H 1.093114 2.170759 3.491154 4.330012 3.793253 17 H 1.097667 2.169882 2.813880 3.818055 3.155354 18 H 1.097736 2.170717 2.812821 3.814219 2.613776 6 7 8 9 10 6 H 0.000000 7 C 3.249716 0.000000 8 C 3.928624 1.514517 0.000000 9 C 5.218113 2.524889 1.544173 0.000000 10 H 5.904527 3.478909 2.189346 1.095886 0.000000 11 H 5.850141 2.777792 2.187927 1.095545 1.773683 12 H 5.183353 2.786355 2.182918 1.094696 1.776469 13 H 3.498858 2.149209 1.092053 2.168123 2.512637 14 H 4.422655 2.139096 1.098118 2.170778 2.510735 15 H 4.123924 1.090989 2.196446 2.804261 3.813020 16 H 3.798967 2.596794 4.106869 4.839416 5.899742 17 H 2.622637 3.212486 4.599148 5.696706 6.660318 18 H 3.164145 3.212637 4.595465 5.301199 6.327601 11 12 13 14 15 11 H 0.000000 12 H 1.773056 0.000000 13 H 3.081431 2.517363 0.000000 14 H 2.525573 3.081604 1.769810 0.000000 15 H 2.612396 3.145653 3.086547 2.545218 0.000000 16 H 4.736227 4.828955 4.651457 4.558396 2.269086 17 H 5.870993 5.692595 4.794771 5.005450 3.400873 18 H 5.488242 4.976909 4.785852 5.317448 3.400533 16 17 18 16 H 0.000000 17 H 1.776766 0.000000 18 H 1.776811 1.766482 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150967 -1.002625 0.120500 2 6 0 0.982873 -0.040524 -0.044649 3 6 0 1.353996 1.416217 0.139736 4 1 0 0.497167 2.080668 0.023050 5 1 0 1.778317 1.572964 1.139219 6 1 0 2.115724 1.705972 -0.594621 7 6 0 -0.245819 -0.510169 -0.325379 8 6 0 -1.536017 0.259242 -0.518139 9 6 0 -2.619576 -0.205197 0.479189 10 1 0 -3.555569 0.342988 0.323067 11 1 0 -2.827536 -1.274008 0.358298 12 1 0 -2.289001 -0.037432 1.509206 13 1 0 -1.356621 1.328642 -0.388590 14 1 0 -1.894430 0.100550 -1.543917 15 1 0 -0.355868 -1.590925 -0.425940 16 1 0 1.831265 -2.038475 -0.019861 17 1 0 2.942623 -0.782863 -0.607414 18 1 0 2.595378 -0.909749 1.119948 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4504809 1.8360533 1.5737908 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.4681040981 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999911 0.008224 0.001007 -0.010468 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.856458495 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000732592 0.000097143 0.008001494 2 6 -0.002035213 -0.000777399 -0.004499006 3 6 -0.007964222 0.000102288 -0.000074619 4 1 0.001761587 0.000030896 0.001348293 5 1 0.001813207 0.000312635 -0.000196209 6 1 0.001912020 -0.000229689 -0.000122262 7 6 0.003873547 0.001627582 0.002871136 8 6 -0.000213652 -0.006034012 -0.008888147 9 6 0.002231055 0.004324601 0.000792057 10 1 -0.000554532 -0.000470671 0.000193002 11 1 -0.000544200 -0.000687533 -0.000059659 12 1 -0.000375380 -0.000691290 0.000029900 13 1 0.000429925 0.001688388 0.003026721 14 1 0.000292578 0.000606316 0.001812470 15 1 -0.000528894 0.000069312 -0.000765897 16 1 -0.000414863 0.000011960 -0.001413394 17 1 0.000516216 0.000113791 -0.001087115 18 1 0.000533415 -0.000094319 -0.000968766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888147 RMS 0.002561674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526050 RMS 0.001250367 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.69D-03 DEPred=-2.01D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3640D-01 Trust test= 1.34D+00 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.01104 Eigenvalues --- 0.01501 0.03291 0.04114 0.05254 0.05465 Eigenvalues --- 0.05507 0.06802 0.06892 0.06983 0.07150 Eigenvalues --- 0.09163 0.12638 0.14934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.16637 0.21705 0.23484 0.25669 Eigenvalues --- 0.26406 0.28491 0.28519 0.31829 0.33919 Eigenvalues --- 0.34659 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35581 0.38398 0.70776 RFO step: Lambda=-6.36340692D-04 EMin= 2.35540952D-03 Quartic linear search produced a step of 0.19980. Iteration 1 RMS(Cart)= 0.01635981 RMS(Int)= 0.00019124 Iteration 2 RMS(Cart)= 0.00026433 RMS(Int)= 0.00007784 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87670 -0.00453 -0.00251 -0.01718 -0.01970 2.85701 R2 2.06569 0.00085 0.00053 0.00256 0.00309 2.06877 R3 2.07429 0.00073 0.00149 0.00138 0.00288 2.07717 R4 2.07442 0.00069 0.00149 0.00122 0.00271 2.07713 R5 2.86206 -0.00194 -0.00886 -0.00069 -0.00955 2.85251 R6 2.54171 -0.00443 0.00141 -0.00775 -0.00634 2.53536 R7 2.06081 0.00136 0.00351 0.00153 0.00504 2.06586 R8 2.07318 0.00073 0.00120 0.00161 0.00282 2.07600 R9 2.07308 0.00079 0.00121 0.00181 0.00302 2.07610 R10 2.86202 -0.00321 -0.00927 -0.00571 -0.01498 2.84704 R11 2.06167 0.00084 0.00051 0.00249 0.00300 2.06467 R12 2.91806 -0.00208 0.00017 -0.00890 -0.00873 2.90933 R13 2.06368 0.00173 0.00386 0.00254 0.00639 2.07007 R14 2.07514 0.00087 0.00135 0.00199 0.00334 2.07848 R15 2.07092 0.00026 0.00098 0.00015 0.00113 2.07205 R16 2.07028 0.00052 0.00104 0.00101 0.00205 2.07233 R17 2.06868 0.00040 0.00084 0.00075 0.00159 2.07026 A1 1.93966 0.00153 0.00472 0.00902 0.01365 1.95331 A2 1.93364 0.00071 0.00224 0.00232 0.00452 1.93816 A3 1.93473 0.00052 0.00223 0.00079 0.00298 1.93771 A4 1.89178 -0.00093 -0.00230 -0.00301 -0.00541 1.88637 A5 1.89177 -0.00086 -0.00230 -0.00269 -0.00508 1.88669 A6 1.87010 -0.00114 -0.00496 -0.00720 -0.01216 1.85794 A7 1.98959 0.00104 -0.00220 0.00672 0.00451 1.99410 A8 2.09778 0.00161 0.00997 -0.00090 0.00907 2.10685 A9 2.19581 -0.00265 -0.00777 -0.00580 -0.01358 2.18223 A10 1.96112 0.00213 -0.00106 0.01836 0.01718 1.97830 A11 1.92103 0.00119 0.00193 0.00601 0.00787 1.92890 A12 1.92058 0.00136 0.00191 0.00738 0.00922 1.92980 A13 1.89053 -0.00136 -0.00053 -0.00713 -0.00777 1.88276 A14 1.88914 -0.00145 -0.00039 -0.00766 -0.00816 1.88098 A15 1.87922 -0.00213 -0.00197 -0.01897 -0.02095 1.85827 A16 2.24899 -0.00035 -0.00434 0.00125 -0.00310 2.24590 A17 2.04574 -0.00023 0.00507 -0.00655 -0.00148 2.04426 A18 1.98843 0.00058 -0.00074 0.00528 0.00454 1.99297 A19 1.94204 0.00186 0.00406 0.01287 0.01676 1.95880 A20 1.92031 0.00090 -0.00395 0.02498 0.02081 1.94113 A21 1.90024 -0.00013 -0.00091 0.00173 0.00091 1.90116 A22 1.91047 -0.00079 0.00258 -0.00312 -0.00096 1.90951 A23 1.90797 -0.00105 0.00113 -0.01529 -0.01421 1.89376 A24 1.88173 -0.00090 -0.00302 -0.02256 -0.02571 1.85602 A25 1.93571 0.00073 0.00207 0.00401 0.00605 1.94176 A26 1.93410 0.00062 0.00241 0.00166 0.00405 1.93815 A27 1.92806 0.00064 0.00208 0.00285 0.00490 1.93296 A28 1.88616 -0.00070 -0.00243 -0.00284 -0.00529 1.88087 A29 1.89157 -0.00059 -0.00182 -0.00137 -0.00323 1.88834 A30 1.88669 -0.00079 -0.00254 -0.00470 -0.00725 1.87944 D1 3.13960 0.00002 -0.00049 0.00525 0.00478 -3.13881 D2 0.00127 -0.00004 0.00031 -0.00327 -0.00299 -0.00172 D3 -1.03927 0.00035 0.00117 0.00905 0.01027 -1.02900 D4 2.10559 0.00029 0.00197 0.00052 0.00250 2.10809 D5 1.03457 -0.00027 -0.00215 0.00207 -0.00009 1.03448 D6 -2.10375 -0.00034 -0.00135 -0.00646 -0.00786 -2.11161 D7 -3.13428 -0.00003 0.00186 -0.00453 -0.00265 -3.13693 D8 -1.02582 0.00049 0.00182 0.00290 0.00477 -1.02105 D9 1.04251 -0.00056 0.00173 -0.01220 -0.01050 1.03201 D10 0.00383 0.00006 0.00100 0.00457 0.00556 0.00939 D11 2.11229 0.00058 0.00096 0.01200 0.01298 2.12527 D12 -2.10256 -0.00047 0.00087 -0.00310 -0.00229 -2.10485 D13 3.13261 -0.00006 -0.00065 0.00208 0.00142 3.13402 D14 -0.00040 0.00002 0.00057 0.00474 0.00530 0.00490 D15 -0.00530 -0.00014 0.00025 -0.00755 -0.00728 -0.01258 D16 -3.13831 -0.00007 0.00147 -0.00489 -0.00340 3.14147 D17 -2.12784 -0.00025 0.00582 0.00021 0.00593 -2.12191 D18 -0.00733 0.00061 0.00914 0.02183 0.03111 0.02378 D19 2.05136 -0.00003 0.00250 0.01001 0.01249 2.06385 D20 1.00541 -0.00033 0.00464 -0.00242 0.00212 1.00752 D21 3.12591 0.00053 0.00796 0.01920 0.02730 -3.12997 D22 -1.09859 -0.00011 0.00132 0.00738 0.00868 -1.08991 D23 -3.12443 0.00060 0.00064 0.02722 0.02790 -3.09654 D24 -1.02952 0.00061 0.00052 0.02738 0.02794 -1.00158 D25 1.06103 0.00045 0.00024 0.02444 0.02471 1.08574 D26 1.03252 -0.00123 0.00126 -0.01057 -0.00928 1.02324 D27 3.12743 -0.00122 0.00114 -0.01041 -0.00923 3.11820 D28 -1.06520 -0.00138 0.00085 -0.01335 -0.01247 -1.07768 D29 -1.02500 0.00093 0.00275 0.02750 0.03018 -0.99482 D30 1.06991 0.00094 0.00263 0.02767 0.03023 1.10014 D31 -3.12272 0.00078 0.00234 0.02472 0.02699 -3.09573 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.058945 0.001800 NO RMS Displacement 0.016292 0.001200 NO Predicted change in Energy=-4.115114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014483 0.013085 0.064355 2 6 0 0.060853 0.006416 1.575492 3 6 0 1.455448 0.012509 2.153078 4 1 0 1.471744 0.002898 3.246118 5 1 0 2.022367 -0.859618 1.799729 6 1 0 2.008450 0.900420 1.817254 7 6 0 -1.071052 0.001192 2.295775 8 6 0 -1.234010 -0.014689 3.793441 9 6 0 -2.041654 -1.232292 4.278594 10 1 0 -2.189505 -1.204056 5.364696 11 1 0 -3.031187 -1.261880 3.806845 12 1 0 -1.525383 -2.165440 4.027798 13 1 0 -0.261946 0.001893 4.298213 14 1 0 -1.760051 0.899683 4.104808 15 1 0 -2.013381 -0.002770 1.742854 16 1 0 -1.013195 0.011202 -0.312934 17 1 0 0.525609 0.897124 -0.342393 18 1 0 0.531927 -0.863742 -0.349890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511863 0.000000 3 C 2.537546 1.509483 0.000000 4 H 3.499619 2.186692 1.093204 0.000000 5 H 2.793695 2.155884 1.098571 1.771768 0.000000 6 H 2.799271 2.156578 1.098625 1.770665 1.760181 7 C 2.481483 1.341656 2.530551 2.714584 3.249045 8 C 3.932631 2.568349 3.150351 2.760612 3.910600 9 C 4.851647 3.641661 4.277507 3.864669 4.774927 10 H 5.867931 4.570276 5.008014 4.398847 5.528788 11 H 4.990779 4.018486 4.948627 4.710676 5.452407 12 H 4.777661 3.639631 4.140458 3.780937 4.388166 13 H 4.242887 2.741793 2.747937 2.027951 3.493238 14 H 4.501143 3.242076 3.864681 3.462091 4.766049 15 H 2.632460 2.080995 3.493035 3.795515 4.126099 16 H 1.094748 2.172500 3.489329 4.340720 3.799515 17 H 1.099190 2.165096 2.806158 3.817359 3.148828 18 H 1.099170 2.164759 2.808123 3.816490 2.615777 6 7 8 9 10 6 H 0.000000 7 C 3.243598 0.000000 8 C 3.905930 1.506590 0.000000 9 C 5.197115 2.528858 1.539551 0.000000 10 H 5.885235 3.481643 2.190070 1.096483 0.000000 11 H 5.833692 2.778636 2.187582 1.096631 1.771630 12 H 5.174359 2.810804 2.183015 1.095536 1.775560 13 H 3.480978 2.159725 1.095435 2.165862 2.511411 14 H 4.408459 2.134153 1.099884 2.157503 2.489471 15 H 4.122671 1.092576 2.193734 2.818244 3.819928 16 H 3.802466 2.609370 4.112390 4.866841 5.924192 17 H 2.619715 3.211222 4.586152 5.699015 6.660156 18 H 3.160522 3.212039 4.583298 5.308674 6.338652 11 12 13 14 15 11 H 0.000000 12 H 1.769940 0.000000 13 H 3.083385 2.523238 0.000000 14 H 2.525257 3.075058 1.757200 0.000000 15 H 2.623232 3.183749 3.097968 2.541146 0.000000 16 H 4.760842 4.882834 4.671953 4.567674 2.286227 17 H 5.876077 5.717031 4.791337 5.000185 3.406543 18 H 5.489331 5.009102 4.794207 5.311042 3.405796 16 17 18 16 H 0.000000 17 H 1.775849 0.000000 18 H 1.776033 1.760893 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157228 -0.985114 0.123345 2 6 0 0.983981 -0.045791 -0.040644 3 6 0 1.328867 1.413397 0.133603 4 1 0 0.469355 2.078710 0.016589 5 1 0 1.759819 1.591068 1.128375 6 1 0 2.091571 1.719492 -0.595482 7 6 0 -0.239117 -0.519767 -0.322463 8 6 0 -1.523877 0.243671 -0.513164 9 6 0 -2.617666 -0.200739 0.474938 10 1 0 -3.558442 0.332121 0.292522 11 1 0 -2.818342 -1.274952 0.383308 12 1 0 -2.309435 -0.006723 1.508161 13 1 0 -1.362051 1.322707 -0.415847 14 1 0 -1.889541 0.076661 -1.536952 15 1 0 -0.343123 -1.602898 -0.421112 16 1 0 1.865269 -2.031324 -0.013321 17 1 0 2.951332 -0.755116 -0.601029 18 1 0 2.607092 -0.883678 1.121096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5087846 1.8437866 1.5811106 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9532117705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.51D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.003775 0.000589 -0.002554 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.856885222 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000053143 -0.000051769 0.000831209 2 6 -0.000174206 0.000157458 -0.000909870 3 6 -0.000606901 -0.000121496 0.000678120 4 1 0.000216214 -0.000038025 -0.000644707 5 1 0.000429211 -0.000073830 -0.000058161 6 1 0.000332126 0.000091622 -0.000059203 7 6 0.000403053 0.000170572 0.000824051 8 6 -0.000542952 -0.000919573 -0.000759533 9 6 0.000422347 0.000374695 0.000132140 10 1 0.000075596 0.000071891 -0.000169477 11 1 -0.000033305 -0.000157249 -0.000029083 12 1 -0.000196723 -0.000313279 0.000073221 13 1 -0.000483897 0.000286281 0.000101921 14 1 -0.000026709 0.000516370 0.000428527 15 1 0.000048004 0.000033460 0.000185370 16 1 0.000133222 -0.000016240 -0.000051018 17 1 0.000021891 -0.000019878 -0.000271477 18 1 0.000036173 0.000008991 -0.000302028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919573 RMS 0.000368610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350673 RMS 0.000286821 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.27D-04 DEPred=-4.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 7.3393D-01 3.3038D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 4.36D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00238 0.01103 Eigenvalues --- 0.01497 0.03290 0.04010 0.04977 0.05405 Eigenvalues --- 0.05467 0.06610 0.06760 0.06973 0.07056 Eigenvalues --- 0.09265 0.12774 0.14095 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.16249 0.16651 0.21562 0.23144 0.25808 Eigenvalues --- 0.26790 0.28493 0.28551 0.31872 0.34179 Eigenvalues --- 0.34643 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34907 Eigenvalues --- 0.35904 0.40803 0.70659 RFO step: Lambda=-3.80987548D-05 EMin= 2.34163194D-03 Quartic linear search produced a step of 0.06807. Iteration 1 RMS(Cart)= 0.01877929 RMS(Int)= 0.00014627 Iteration 2 RMS(Cart)= 0.00020541 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85701 -0.00021 -0.00134 -0.00024 -0.00159 2.85542 R2 2.06877 -0.00011 0.00021 -0.00041 -0.00020 2.06858 R3 2.07717 0.00009 0.00020 0.00023 0.00043 2.07759 R4 2.07713 0.00012 0.00018 0.00032 0.00051 2.07764 R5 2.85251 0.00031 -0.00065 0.00104 0.00039 2.85290 R6 2.53536 0.00070 -0.00043 0.00105 0.00062 2.53598 R7 2.06586 -0.00064 0.00034 -0.00180 -0.00145 2.06440 R8 2.07600 0.00030 0.00019 0.00085 0.00104 2.07704 R9 2.07610 0.00026 0.00021 0.00072 0.00093 2.07703 R10 2.84704 -0.00013 -0.00102 -0.00054 -0.00156 2.84548 R11 2.06467 -0.00014 0.00020 -0.00046 -0.00025 2.06442 R12 2.90933 -0.00012 -0.00059 -0.00031 -0.00091 2.90842 R13 2.07007 -0.00038 0.00044 -0.00101 -0.00058 2.06950 R14 2.07848 0.00056 0.00023 0.00164 0.00187 2.08035 R15 2.07205 -0.00018 0.00008 -0.00058 -0.00050 2.07155 R16 2.07233 0.00005 0.00014 0.00010 0.00024 2.07257 R17 2.07026 0.00016 0.00011 0.00044 0.00055 2.07082 A1 1.95331 0.00000 0.00093 -0.00027 0.00066 1.95397 A2 1.93816 0.00029 0.00031 0.00176 0.00206 1.94022 A3 1.93771 0.00032 0.00020 0.00198 0.00218 1.93989 A4 1.88637 -0.00017 -0.00037 -0.00103 -0.00140 1.88497 A5 1.88669 -0.00019 -0.00035 -0.00119 -0.00154 1.88514 A6 1.85794 -0.00029 -0.00083 -0.00144 -0.00227 1.85567 A7 1.99410 -0.00026 0.00031 -0.00025 0.00006 1.99416 A8 2.10685 -0.00020 0.00062 -0.00012 0.00049 2.10734 A9 2.18223 0.00046 -0.00092 0.00039 -0.00054 2.18169 A10 1.97830 0.00024 0.00117 0.00048 0.00163 1.97993 A11 1.92890 0.00029 0.00054 0.00177 0.00230 1.93120 A12 1.92980 0.00016 0.00063 0.00083 0.00145 1.93125 A13 1.88276 -0.00024 -0.00053 -0.00091 -0.00145 1.88131 A14 1.88098 -0.00018 -0.00056 -0.00051 -0.00107 1.87991 A15 1.85827 -0.00034 -0.00143 -0.00190 -0.00333 1.85494 A16 2.24590 0.00135 -0.00021 0.00426 0.00405 2.24995 A17 2.04426 -0.00054 -0.00010 -0.00125 -0.00135 2.04291 A18 1.99297 -0.00081 0.00031 -0.00302 -0.00271 1.99026 A19 1.95880 0.00028 0.00114 0.00188 0.00301 1.96181 A20 1.94113 0.00007 0.00142 -0.00028 0.00112 1.94225 A21 1.90116 -0.00001 0.00006 0.00133 0.00140 1.90255 A22 1.90951 -0.00016 -0.00007 -0.00104 -0.00113 1.90838 A23 1.89376 -0.00001 -0.00097 0.00121 0.00023 1.89399 A24 1.85602 -0.00019 -0.00175 -0.00333 -0.00509 1.85093 A25 1.94176 -0.00024 0.00041 -0.00212 -0.00170 1.94006 A26 1.93815 0.00012 0.00028 0.00056 0.00084 1.93898 A27 1.93296 0.00049 0.00033 0.00339 0.00372 1.93667 A28 1.88087 0.00002 -0.00036 -0.00008 -0.00044 1.88043 A29 1.88834 -0.00012 -0.00022 -0.00054 -0.00076 1.88758 A30 1.87944 -0.00029 -0.00049 -0.00130 -0.00180 1.87764 D1 -3.13881 -0.00003 0.00033 -0.00542 -0.00509 3.13928 D2 -0.00172 0.00001 -0.00020 -0.00091 -0.00112 -0.00284 D3 -1.02900 -0.00004 0.00070 -0.00569 -0.00499 -1.03399 D4 2.10809 0.00000 0.00017 -0.00118 -0.00101 2.10708 D5 1.03448 -0.00002 -0.00001 -0.00509 -0.00510 1.02939 D6 -2.11161 0.00003 -0.00054 -0.00058 -0.00112 -2.11273 D7 -3.13693 0.00004 -0.00018 0.01396 0.01378 -3.12315 D8 -1.02105 0.00012 0.00032 0.01442 0.01475 -1.00631 D9 1.03201 -0.00002 -0.00071 0.01368 0.01296 1.04497 D10 0.00939 -0.00000 0.00038 0.00922 0.00960 0.01899 D11 2.12527 0.00007 0.00088 0.00968 0.01057 2.13584 D12 -2.10485 -0.00006 -0.00016 0.00894 0.00878 -2.09607 D13 3.13402 0.00000 0.00010 -0.00147 -0.00138 3.13265 D14 0.00490 0.00002 0.00036 -0.00054 -0.00018 0.00472 D15 -0.01258 0.00005 -0.00050 0.00355 0.00305 -0.00953 D16 3.14147 0.00007 -0.00023 0.00448 0.00425 -3.13746 D17 -2.12191 0.00011 0.00040 0.03012 0.03051 -2.09140 D18 0.02378 0.00015 0.00212 0.02993 0.03206 0.05585 D19 2.06385 -0.00004 0.00085 0.02651 0.02736 2.09120 D20 1.00752 0.00009 0.00014 0.02922 0.02935 1.03687 D21 -3.12997 0.00014 0.00186 0.02903 0.03090 -3.09907 D22 -1.08991 -0.00006 0.00059 0.02561 0.02620 -1.06371 D23 -3.09654 0.00004 0.00190 0.00265 0.00455 -3.09199 D24 -1.00158 -0.00002 0.00190 0.00150 0.00340 -0.99817 D25 1.08574 0.00002 0.00168 0.00246 0.00414 1.08988 D26 1.02324 -0.00013 -0.00063 0.00244 0.00182 1.02506 D27 3.11820 -0.00018 -0.00063 0.00130 0.00068 3.11887 D28 -1.07768 -0.00014 -0.00085 0.00226 0.00142 -1.07626 D29 -0.99482 0.00019 0.00205 0.00630 0.00835 -0.98647 D30 1.10014 0.00013 0.00206 0.00516 0.00721 1.10735 D31 -3.09573 0.00017 0.00184 0.00612 0.00795 -3.08778 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.065241 0.001800 NO RMS Displacement 0.018806 0.001200 NO Predicted change in Energy=-2.101338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013933 0.016273 0.064839 2 6 0 0.058293 0.008978 1.575194 3 6 0 1.452290 -0.001773 2.154694 4 1 0 1.468789 -0.025440 3.246748 5 1 0 2.016400 -0.872307 1.791354 6 1 0 2.013545 0.886064 1.830977 7 6 0 -1.074457 0.012775 2.294763 8 6 0 -1.244700 -0.003580 3.790784 9 6 0 -2.027891 -1.235407 4.278587 10 1 0 -2.183309 -1.201423 5.363199 11 1 0 -3.013786 -1.290797 3.801285 12 1 0 -1.491875 -2.160774 4.039370 13 1 0 -0.276755 0.036417 4.301461 14 1 0 -1.789411 0.901876 4.099591 15 1 0 -2.015488 0.016692 1.739898 16 1 0 -1.012904 0.021626 -0.314404 17 1 0 0.531437 0.896251 -0.343257 18 1 0 0.525410 -0.863513 -0.351250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511024 0.000000 3 C 2.537064 1.509690 0.000000 4 H 3.498984 2.187413 1.092435 0.000000 5 H 2.789320 2.158141 1.099120 1.770659 0.000000 6 H 2.806106 2.158174 1.099115 1.769748 1.758819 7 C 2.481364 1.341982 2.530669 2.715849 3.254257 8 C 3.932838 2.570367 3.154449 2.767575 3.922649 9 C 4.846794 3.634417 4.259628 3.841286 4.761770 10 H 5.863725 4.564957 4.995122 4.381794 5.523037 11 H 4.983628 4.010308 4.931398 4.690642 5.433022 12 H 4.775342 3.630841 4.108698 3.735429 4.361389 13 H 4.246631 2.746915 2.756749 2.040385 3.519229 14 H 4.507279 3.253284 3.886880 3.493296 4.791646 15 H 2.631420 2.080325 3.492547 3.796387 4.129054 16 H 1.094645 2.172142 3.489151 4.340831 3.796053 17 H 1.099416 2.166004 2.809657 3.823124 3.144754 18 H 1.099438 2.165785 2.807394 3.812862 2.610341 6 7 8 9 10 6 H 0.000000 7 C 3.242451 0.000000 8 C 3.904929 1.505765 0.000000 9 C 5.179251 2.530326 1.539070 0.000000 10 H 5.869223 3.481253 2.188219 1.096217 0.000000 11 H 5.821933 2.780271 2.187854 1.096757 1.771229 12 H 5.142781 2.818192 2.185492 1.095829 1.775093 13 H 3.474287 2.159566 1.095130 2.164379 2.508881 14 H 4.428243 2.135196 1.100873 2.157983 2.485101 15 H 4.122767 1.092442 2.191040 2.830697 3.826261 16 H 3.809108 2.609908 4.111803 4.868870 5.924598 17 H 2.631357 3.212254 4.588535 5.696978 6.658357 18 H 3.168229 3.213852 4.585763 5.300287 6.332951 11 12 13 14 15 11 H 0.000000 12 H 1.769112 0.000000 13 H 3.082696 2.524452 0.000000 14 H 2.529011 3.077658 1.754394 0.000000 15 H 2.637318 3.209844 3.095995 2.530377 0.000000 16 H 4.760765 4.893632 4.674221 4.567401 2.285904 17 H 5.876140 5.713722 4.792275 5.012511 3.405875 18 H 5.472845 5.002987 4.806357 5.318363 3.406439 16 17 18 16 H 0.000000 17 H 1.775046 0.000000 18 H 1.775173 1.759793 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159846 -0.977441 0.130172 2 6 0 0.983334 -0.045233 -0.043035 3 6 0 1.319466 1.416396 0.129659 4 1 0 0.456199 2.076785 0.019792 5 1 0 1.757845 1.598817 1.120926 6 1 0 2.075567 1.729607 -0.604006 7 6 0 -0.237010 -0.526164 -0.326554 8 6 0 -1.526922 0.224837 -0.525178 9 6 0 -2.609269 -0.190356 0.487184 10 1 0 -3.553640 0.331313 0.292978 11 1 0 -2.805951 -1.268072 0.435037 12 1 0 -2.296588 0.039839 1.511919 13 1 0 -1.370127 1.307020 -0.465144 14 1 0 -1.903872 0.027761 -1.540556 15 1 0 -0.334497 -1.610269 -0.419516 16 1 0 1.873881 -2.025968 -0.000449 17 1 0 2.956372 -0.749928 -0.592669 18 1 0 2.608143 -0.869142 1.128202 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4884248 1.8456503 1.5856460 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9666320147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.52D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 0.005273 -0.000456 -0.001182 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.856907685 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000026569 0.000026063 -0.000037183 2 6 0.000097223 -0.000343241 -0.000089073 3 6 0.000096042 0.000129794 0.000092628 4 1 -0.000038708 -0.000015320 -0.000053470 5 1 -0.000091786 0.000013600 -0.000023670 6 1 0.000042871 0.000027551 -0.000037904 7 6 0.000041758 0.000235498 0.000127284 8 6 0.000008250 -0.000178840 0.000059563 9 6 -0.000094221 -0.000002844 0.000013486 10 1 0.000013001 0.000028614 0.000031525 11 1 -0.000002683 -0.000047363 -0.000014154 12 1 -0.000009400 0.000046969 -0.000017867 13 1 0.000008348 0.000078312 0.000038820 14 1 -0.000005874 -0.000064134 -0.000105120 15 1 -0.000022933 0.000017044 -0.000007182 16 1 -0.000007363 0.000027548 0.000015736 17 1 0.000003938 0.000005966 -0.000014989 18 1 -0.000011894 0.000014782 0.000021571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343241 RMS 0.000079520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288159 RMS 0.000059864 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.25D-05 DEPred=-2.10D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 7.3393D-01 2.4303D-01 Trust test= 1.07D+00 RLast= 8.10D-02 DXMaxT set to 4.36D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00200 0.00237 0.00238 0.00246 0.01147 Eigenvalues --- 0.01494 0.03298 0.03963 0.05110 0.05414 Eigenvalues --- 0.05460 0.06599 0.06745 0.06948 0.07043 Eigenvalues --- 0.09330 0.12777 0.14604 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16225 Eigenvalues --- 0.16363 0.16679 0.21284 0.22790 0.25856 Eigenvalues --- 0.26747 0.28492 0.28560 0.31716 0.34356 Eigenvalues --- 0.34597 0.34800 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35254 Eigenvalues --- 0.35748 0.40090 0.70305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.98980347D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26867 -0.26867 Iteration 1 RMS(Cart)= 0.00667215 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00002 -0.00043 0.00035 -0.00007 2.85535 R2 2.06858 0.00000 -0.00005 0.00004 -0.00001 2.06857 R3 2.07759 0.00001 0.00011 -0.00004 0.00008 2.07767 R4 2.07764 -0.00003 0.00014 -0.00017 -0.00003 2.07760 R5 2.85290 -0.00000 0.00011 -0.00016 -0.00005 2.85285 R6 2.53598 0.00012 0.00017 -0.00002 0.00014 2.53612 R7 2.06440 -0.00005 -0.00039 0.00017 -0.00022 2.06418 R8 2.07704 -0.00005 0.00028 -0.00034 -0.00006 2.07697 R9 2.07703 0.00006 0.00025 0.00000 0.00025 2.07728 R10 2.84548 0.00002 -0.00042 0.00025 -0.00017 2.84531 R11 2.06442 0.00002 -0.00007 0.00013 0.00006 2.06447 R12 2.90842 0.00003 -0.00024 0.00026 0.00001 2.90843 R13 2.06950 0.00003 -0.00016 0.00027 0.00011 2.06961 R14 2.08035 -0.00008 0.00050 -0.00058 -0.00008 2.08027 R15 2.07155 0.00003 -0.00013 0.00018 0.00004 2.07159 R16 2.07257 0.00001 0.00006 -0.00001 0.00005 2.07262 R17 2.07082 -0.00004 0.00015 -0.00022 -0.00008 2.07074 A1 1.95397 -0.00003 0.00018 -0.00028 -0.00010 1.95387 A2 1.94022 0.00002 0.00055 -0.00025 0.00031 1.94052 A3 1.93989 -0.00001 0.00059 -0.00045 0.00013 1.94002 A4 1.88497 -0.00001 -0.00038 0.00014 -0.00023 1.88474 A5 1.88514 0.00002 -0.00041 0.00045 0.00003 1.88518 A6 1.85567 0.00000 -0.00061 0.00045 -0.00016 1.85551 A7 1.99416 0.00002 0.00002 0.00029 0.00030 1.99446 A8 2.10734 -0.00013 0.00013 -0.00045 -0.00032 2.10702 A9 2.18169 0.00011 -0.00015 0.00016 0.00001 2.18170 A10 1.97993 -0.00003 0.00044 -0.00062 -0.00018 1.97976 A11 1.93120 -0.00012 0.00062 -0.00138 -0.00076 1.93044 A12 1.93125 0.00004 0.00039 0.00020 0.00059 1.93185 A13 1.88131 0.00006 -0.00039 0.00044 0.00005 1.88136 A14 1.87991 0.00003 -0.00029 0.00074 0.00045 1.88036 A15 1.85494 0.00003 -0.00089 0.00076 -0.00014 1.85480 A16 2.24995 0.00029 0.00109 0.00020 0.00128 2.25123 A17 2.04291 -0.00014 -0.00036 -0.00020 -0.00057 2.04234 A18 1.99026 -0.00015 -0.00073 -0.00000 -0.00073 1.98953 A19 1.96181 0.00008 0.00081 -0.00007 0.00074 1.96254 A20 1.94225 0.00001 0.00030 0.00052 0.00082 1.94307 A21 1.90255 -0.00010 0.00038 -0.00177 -0.00140 1.90116 A22 1.90838 0.00001 -0.00030 0.00110 0.00079 1.90917 A23 1.89399 -0.00001 0.00006 -0.00060 -0.00054 1.89346 A24 1.85093 0.00001 -0.00137 0.00083 -0.00054 1.85039 A25 1.94006 -0.00004 -0.00046 0.00005 -0.00041 1.93965 A26 1.93898 0.00006 0.00022 0.00031 0.00054 1.93952 A27 1.93667 -0.00004 0.00100 -0.00105 -0.00005 1.93662 A28 1.88043 0.00001 -0.00012 0.00033 0.00021 1.88064 A29 1.88758 0.00004 -0.00020 0.00030 0.00009 1.88768 A30 1.87764 -0.00002 -0.00048 0.00010 -0.00038 1.87725 D1 3.13928 0.00004 -0.00137 0.00767 0.00630 -3.13760 D2 -0.00284 -0.00001 -0.00030 0.00280 0.00250 -0.00034 D3 -1.03399 0.00003 -0.00134 0.00749 0.00615 -1.02784 D4 2.10708 -0.00002 -0.00027 0.00261 0.00234 2.10942 D5 1.02939 0.00003 -0.00137 0.00760 0.00623 1.03562 D6 -2.11273 -0.00001 -0.00030 0.00273 0.00243 -2.11031 D7 -3.12315 0.00000 0.00370 -0.00687 -0.00316 -3.12632 D8 -1.00631 -0.00004 0.00396 -0.00775 -0.00379 -1.01009 D9 1.04497 -0.00005 0.00348 -0.00754 -0.00406 1.04091 D10 0.01899 0.00005 0.00258 -0.00175 0.00083 0.01982 D11 2.13584 0.00001 0.00284 -0.00263 0.00021 2.13604 D12 -2.09607 -0.00001 0.00236 -0.00243 -0.00007 -2.09613 D13 3.13265 0.00001 -0.00037 0.00170 0.00133 3.13398 D14 0.00472 0.00002 -0.00005 0.00264 0.00259 0.00731 D15 -0.00953 -0.00004 0.00082 -0.00372 -0.00290 -0.01243 D16 -3.13746 -0.00003 0.00114 -0.00279 -0.00164 -3.13910 D17 -2.09140 -0.00001 0.00820 0.00226 0.01046 -2.08094 D18 0.05585 0.00007 0.00861 0.00403 0.01264 0.06849 D19 2.09120 0.00002 0.00735 0.00426 0.01161 2.10281 D20 1.03687 -0.00003 0.00789 0.00134 0.00923 1.04610 D21 -3.09907 0.00005 0.00830 0.00311 0.01142 -3.08765 D22 -1.06371 0.00001 0.00704 0.00334 0.01038 -1.05333 D23 -3.09199 0.00005 0.00122 0.00173 0.00295 -3.08904 D24 -0.99817 0.00007 0.00091 0.00240 0.00331 -0.99486 D25 1.08988 0.00006 0.00111 0.00203 0.00315 1.09303 D26 1.02506 -0.00003 0.00049 0.00030 0.00079 1.02585 D27 3.11887 -0.00001 0.00018 0.00097 0.00115 3.12002 D28 -1.07626 -0.00002 0.00038 0.00061 0.00099 -1.07527 D29 -0.98647 -0.00004 0.00224 -0.00094 0.00130 -0.98516 D30 1.10735 -0.00002 0.00194 -0.00028 0.00166 1.10901 D31 -3.08778 -0.00003 0.00214 -0.00064 0.00150 -3.08629 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.022361 0.001800 NO RMS Displacement 0.006674 0.001200 NO Predicted change in Energy=-1.996001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013488 0.017761 0.065017 2 6 0 0.057953 0.007630 1.575314 3 6 0 1.451785 -0.005561 2.155092 4 1 0 1.467819 -0.028088 3.247059 5 1 0 2.013162 -0.878280 1.792864 6 1 0 2.015939 0.880132 1.830096 7 6 0 -1.074994 0.015600 2.294680 8 6 0 -1.247540 -0.000940 3.790344 9 6 0 -2.023652 -1.237031 4.278697 10 1 0 -2.183021 -1.200827 5.362687 11 1 0 -3.007386 -1.301481 3.798019 12 1 0 -1.480042 -2.159099 4.044106 13 1 0 -0.281177 0.047661 4.303391 14 1 0 -1.799538 0.901074 4.096119 15 1 0 -2.015600 0.022460 1.739063 16 1 0 -1.013354 0.031219 -0.313990 17 1 0 0.537153 0.894641 -0.341999 18 1 0 0.518525 -0.864935 -0.352726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510986 0.000000 3 C 2.537254 1.509663 0.000000 4 H 3.498939 2.187174 1.092317 0.000000 5 H 2.790527 2.157546 1.099087 1.770567 0.000000 6 H 2.805173 2.158675 1.099248 1.770052 1.758808 7 C 2.481169 1.342059 2.530720 2.715665 3.253851 8 C 3.933015 2.571137 3.156014 2.769309 3.923242 9 C 4.845570 3.631879 4.254982 3.836168 4.754359 10 H 5.863013 4.563609 4.992908 4.379478 5.518661 11 H 4.980100 4.006308 4.925731 4.685355 5.422698 12 H 4.775197 3.626993 4.098988 3.723758 4.348685 13 H 4.248710 2.749366 2.760648 2.044642 3.524784 14 H 4.507449 3.256221 3.893671 3.501409 4.796641 15 H 2.630524 2.080062 3.492366 3.796158 4.128577 16 H 1.094638 2.172033 3.489216 4.340600 3.798134 17 H 1.099456 2.166220 2.807558 3.820851 3.143166 18 H 1.099420 2.165834 2.810453 3.815747 2.614894 6 7 8 9 10 6 H 0.000000 7 C 3.243011 0.000000 8 C 3.907577 1.505675 0.000000 9 C 5.176516 2.530881 1.539077 0.000000 10 H 5.868633 3.481391 2.187948 1.096241 0.000000 11 H 5.819446 2.780085 2.188270 1.096786 1.771410 12 H 5.134262 2.820260 2.185429 1.095788 1.775139 13 H 3.476627 2.160114 1.095188 2.165009 2.509550 14 H 4.437698 2.134060 1.100831 2.157558 2.483796 15 H 4.122765 1.092473 2.190483 2.834806 3.828199 16 H 3.807147 2.609445 4.111136 4.870517 5.925430 17 H 2.627739 3.213068 4.589493 5.696716 6.658361 18 H 3.170523 3.213006 4.585903 5.296339 6.330650 11 12 13 14 15 11 H 0.000000 12 H 1.768854 0.000000 13 H 3.083472 2.524737 0.000000 14 H 2.529627 3.077245 1.754050 0.000000 15 H 2.641167 3.218578 3.095906 2.524749 0.000000 16 H 4.760345 4.899826 4.675100 4.563310 2.284645 17 H 5.875922 5.712470 4.792357 5.015681 3.407061 18 H 5.463636 5.000126 4.811630 5.318311 3.403652 16 17 18 16 H 0.000000 17 H 1.774923 0.000000 18 H 1.775175 1.759707 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160552 -0.975483 0.131782 2 6 0 0.982848 -0.044903 -0.041745 3 6 0 1.317094 1.417469 0.128050 4 1 0 0.453341 2.076454 0.014797 5 1 0 1.752598 1.602064 1.120145 6 1 0 2.075098 1.730099 -0.604096 7 6 0 -0.236292 -0.527792 -0.327465 8 6 0 -1.527875 0.219451 -0.528705 9 6 0 -2.606991 -0.187218 0.490554 10 1 0 -3.553112 0.329634 0.291901 11 1 0 -2.800747 -1.266061 0.451895 12 1 0 -2.293006 0.055874 1.511863 13 1 0 -1.372967 1.302600 -0.481500 14 1 0 -1.907272 0.010646 -1.540775 15 1 0 -0.331543 -1.612224 -0.419290 16 1 0 1.876788 -2.024069 -0.003043 17 1 0 2.958848 -0.744520 -0.588068 18 1 0 2.605963 -0.869639 1.131347 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4823207 1.8461964 1.5868820 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9688998618 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001584 -0.000063 -0.000333 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.856909461 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000009933 -0.000055664 -0.000087437 2 6 0.000032204 0.000158997 0.000030789 3 6 0.000097191 -0.000019137 -0.000027972 4 1 -0.000034028 -0.000015764 0.000039756 5 1 -0.000012364 -0.000004627 0.000007074 6 1 -0.000061900 -0.000026000 -0.000008217 7 6 -0.000001435 0.000045215 -0.000033956 8 6 -0.000014835 0.000034665 0.000072611 9 6 -0.000025419 -0.000063402 0.000021929 10 1 -0.000001015 0.000002073 0.000017171 11 1 0.000021916 0.000022988 -0.000003556 12 1 0.000012072 0.000019261 -0.000011965 13 1 0.000024758 -0.000031820 -0.000004724 14 1 0.000000555 -0.000037389 -0.000068566 15 1 -0.000014325 -0.000006281 -0.000005486 16 1 -0.000009999 -0.000014588 0.000012645 17 1 -0.000007676 -0.000003483 0.000046643 18 1 0.000004233 -0.000005043 0.000003261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158997 RMS 0.000039512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054076 RMS 0.000022887 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.78D-06 DEPred=-2.00D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 7.3393D-01 9.3471D-02 Trust test= 8.90D-01 RLast= 3.12D-02 DXMaxT set to 4.36D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00165 0.00238 0.00239 0.00257 0.01384 Eigenvalues --- 0.01491 0.03306 0.03995 0.05176 0.05420 Eigenvalues --- 0.05454 0.06588 0.06743 0.06940 0.07044 Eigenvalues --- 0.09285 0.12719 0.14620 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16257 Eigenvalues --- 0.16557 0.16697 0.20869 0.22855 0.25496 Eigenvalues --- 0.26679 0.28499 0.28588 0.31707 0.34294 Eigenvalues --- 0.34524 0.34777 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35005 0.35183 Eigenvalues --- 0.35421 0.41150 0.69720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.82865757D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90069 0.20928 -0.10997 Iteration 1 RMS(Cart)= 0.00176153 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85535 0.00002 -0.00017 0.00027 0.00011 2.85546 R2 2.06857 0.00000 -0.00002 0.00002 0.00000 2.06857 R3 2.07767 -0.00002 0.00004 -0.00009 -0.00005 2.07762 R4 2.07760 0.00000 0.00006 -0.00007 -0.00001 2.07760 R5 2.85285 -0.00001 0.00005 -0.00001 0.00004 2.85289 R6 2.53612 -0.00001 0.00005 -0.00005 0.00000 2.53613 R7 2.06418 0.00004 -0.00014 0.00017 0.00004 2.06422 R8 2.07697 -0.00000 0.00012 -0.00015 -0.00003 2.07694 R9 2.07728 -0.00005 0.00008 -0.00017 -0.00009 2.07718 R10 2.84531 0.00002 -0.00015 0.00026 0.00011 2.84542 R11 2.06447 0.00002 -0.00003 0.00006 0.00003 2.06450 R12 2.90843 0.00002 -0.00010 0.00017 0.00007 2.90850 R13 2.06961 0.00002 -0.00007 0.00010 0.00002 2.06963 R14 2.08027 -0.00005 0.00021 -0.00034 -0.00013 2.08014 R15 2.07159 0.00002 -0.00006 0.00010 0.00004 2.07163 R16 2.07262 -0.00002 0.00002 -0.00006 -0.00004 2.07258 R17 2.07074 -0.00001 0.00007 -0.00010 -0.00003 2.07071 A1 1.95387 -0.00001 0.00008 -0.00019 -0.00010 1.95376 A2 1.94052 -0.00005 0.00020 -0.00044 -0.00024 1.94028 A3 1.94002 0.00001 0.00023 -0.00020 0.00003 1.94005 A4 1.88474 0.00003 -0.00013 0.00026 0.00013 1.88487 A5 1.88518 0.00001 -0.00017 0.00025 0.00007 1.88525 A6 1.85551 0.00003 -0.00023 0.00037 0.00014 1.85565 A7 1.99446 0.00004 -0.00002 0.00015 0.00013 1.99458 A8 2.10702 -0.00001 0.00009 -0.00022 -0.00013 2.10688 A9 2.18170 -0.00003 -0.00006 0.00007 0.00001 2.18172 A10 1.97976 -0.00004 0.00020 -0.00042 -0.00022 1.97953 A11 1.93044 0.00001 0.00033 -0.00040 -0.00007 1.93037 A12 1.93185 -0.00005 0.00010 -0.00030 -0.00020 1.93165 A13 1.88136 0.00001 -0.00016 0.00023 0.00006 1.88142 A14 1.88036 0.00005 -0.00016 0.00043 0.00026 1.88062 A15 1.85480 0.00003 -0.00035 0.00055 0.00020 1.85501 A16 2.25123 -0.00003 0.00032 -0.00023 0.00008 2.25131 A17 2.04234 0.00002 -0.00009 0.00006 -0.00003 2.04231 A18 1.98953 0.00001 -0.00023 0.00016 -0.00007 1.98947 A19 1.96254 0.00002 0.00026 -0.00022 0.00004 1.96258 A20 1.94307 -0.00000 0.00004 0.00001 0.00005 1.94312 A21 1.90116 -0.00004 0.00029 -0.00073 -0.00044 1.90072 A22 1.90917 -0.00002 -0.00020 0.00020 -0.00001 1.90916 A23 1.89346 0.00002 0.00008 -0.00001 0.00006 1.89352 A24 1.85039 0.00003 -0.00051 0.00081 0.00030 1.85070 A25 1.93965 0.00001 -0.00015 0.00017 0.00002 1.93966 A26 1.93952 -0.00003 0.00004 -0.00016 -0.00012 1.93940 A27 1.93662 -0.00003 0.00041 -0.00059 -0.00017 1.93645 A28 1.88064 0.00001 -0.00007 0.00019 0.00012 1.88076 A29 1.88768 0.00001 -0.00009 0.00021 0.00012 1.88779 A30 1.87725 0.00003 -0.00016 0.00021 0.00005 1.87731 D1 -3.13760 -0.00002 -0.00119 -0.00125 -0.00244 -3.14004 D2 -0.00034 0.00001 -0.00037 -0.00043 -0.00080 -0.00114 D3 -1.02784 -0.00002 -0.00116 -0.00136 -0.00252 -1.03036 D4 2.10942 0.00001 -0.00034 -0.00053 -0.00088 2.10854 D5 1.03562 -0.00002 -0.00118 -0.00130 -0.00248 1.03314 D6 -2.11031 0.00001 -0.00036 -0.00048 -0.00084 -2.11115 D7 -3.12632 0.00002 0.00183 -0.00080 0.00103 -3.12528 D8 -1.01009 0.00001 0.00200 -0.00109 0.00091 -1.00919 D9 1.04091 0.00002 0.00183 -0.00084 0.00099 1.04191 D10 0.01982 -0.00001 0.00097 -0.00166 -0.00069 0.01914 D11 2.13604 -0.00002 0.00114 -0.00195 -0.00081 2.13523 D12 -2.09613 -0.00001 0.00097 -0.00170 -0.00073 -2.09686 D13 3.13398 -0.00004 -0.00028 -0.00150 -0.00179 3.13220 D14 0.00731 -0.00002 -0.00028 -0.00037 -0.00065 0.00666 D15 -0.01243 -0.00001 0.00062 -0.00059 0.00004 -0.01239 D16 -3.13910 0.00002 0.00063 0.00054 0.00117 -3.13793 D17 -2.08094 0.00002 0.00232 0.00068 0.00300 -2.07794 D18 0.06849 0.00001 0.00227 0.00079 0.00306 0.07155 D19 2.10281 0.00001 0.00186 0.00134 0.00319 2.10601 D20 1.04610 0.00000 0.00231 -0.00042 0.00189 1.04800 D21 -3.08765 -0.00001 0.00226 -0.00031 0.00195 -3.08570 D22 -1.05333 -0.00001 0.00185 0.00024 0.00209 -1.05124 D23 -3.08904 0.00001 0.00021 -0.00018 0.00003 -3.08901 D24 -0.99486 0.00001 0.00005 0.00006 0.00011 -0.99475 D25 1.09303 0.00000 0.00014 -0.00016 -0.00002 1.09301 D26 1.02585 0.00001 0.00012 -0.00018 -0.00006 1.02579 D27 3.12002 0.00001 -0.00004 0.00006 0.00002 3.12005 D28 -1.07527 0.00001 0.00006 -0.00016 -0.00010 -1.07538 D29 -0.98516 -0.00002 0.00079 -0.00124 -0.00045 -0.98562 D30 1.10901 -0.00002 0.00063 -0.00100 -0.00037 1.10864 D31 -3.08629 -0.00002 0.00073 -0.00122 -0.00050 -3.08678 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005916 0.001800 NO RMS Displacement 0.001762 0.001200 NO Predicted change in Energy=-3.326945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013268 0.017720 0.065153 2 6 0 0.057755 0.008759 1.575513 3 6 0 1.451517 -0.006648 2.155455 4 1 0 1.467151 -0.029332 3.247444 5 1 0 2.011478 -0.880264 1.793247 6 1 0 2.016888 0.878222 1.830497 7 6 0 -1.075278 0.017631 2.294739 8 6 0 -1.248171 0.000228 3.790411 9 6 0 -2.022283 -1.237396 4.278171 10 1 0 -2.181999 -1.201845 5.362151 11 1 0 -3.005704 -1.303320 3.797105 12 1 0 -1.476912 -2.158329 4.043294 13 1 0 -0.282039 0.050360 4.303769 14 1 0 -1.801961 0.901159 4.095891 15 1 0 -2.015807 0.024968 1.738967 16 1 0 -1.013624 0.030375 -0.313748 17 1 0 0.536465 0.894652 -0.342272 18 1 0 0.518774 -0.865004 -0.351955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511042 0.000000 3 C 2.537423 1.509683 0.000000 4 H 3.498995 2.187053 1.092336 0.000000 5 H 2.790256 2.157500 1.099071 1.770612 0.000000 6 H 2.805601 2.158515 1.099199 1.770198 1.758889 7 C 2.481126 1.342061 2.530747 2.715473 3.253579 8 C 3.933076 2.571243 3.156175 2.769234 3.922913 9 C 4.844410 3.630953 4.252992 3.833792 4.751170 10 H 5.862143 4.562969 4.991376 4.377564 5.515953 11 H 4.978635 4.005222 4.923737 4.683119 5.419091 12 H 4.772990 3.625109 4.095041 3.719343 4.343389 13 H 4.249017 2.749649 2.761108 2.044954 3.525479 14 H 4.508035 3.256874 3.895449 3.503251 4.797703 15 H 2.630372 2.080058 3.492391 3.795978 4.128126 16 H 1.094639 2.172010 3.489305 4.340495 3.797359 17 H 1.099427 2.166073 2.808613 3.821778 3.144271 18 H 1.099417 2.165903 2.809607 3.814897 2.613483 6 7 8 9 10 6 H 0.000000 7 C 3.243089 0.000000 8 C 3.908036 1.505733 0.000000 9 C 5.175118 2.530991 1.539114 0.000000 10 H 5.867701 3.481518 2.188008 1.096260 0.000000 11 H 5.818342 2.780029 2.188197 1.096763 1.771484 12 H 5.130668 2.820206 2.185324 1.095771 1.775216 13 H 3.476707 2.160209 1.095199 2.165045 2.509589 14 H 4.440287 2.133739 1.100762 2.157587 2.484042 15 H 4.122991 1.092489 2.190503 2.835694 3.828857 16 H 3.807970 2.609246 4.110966 4.869328 5.924465 17 H 2.629230 3.212586 4.589553 5.695728 6.657761 18 H 3.169587 3.213259 4.585839 5.294687 6.329190 11 12 13 14 15 11 H 0.000000 12 H 1.768857 0.000000 13 H 3.083425 2.524654 0.000000 14 H 2.529426 3.077156 1.754205 0.000000 15 H 2.642002 3.219801 3.095934 2.523595 0.000000 16 H 4.758806 4.897844 4.675156 4.563404 2.284303 17 H 5.874733 5.710304 4.792544 5.016530 3.406171 18 H 5.461572 4.997366 4.811960 5.318692 3.404131 16 17 18 16 H 0.000000 17 H 1.774983 0.000000 18 H 1.775221 1.759772 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160529 -0.974973 0.132751 2 6 0 0.982786 -0.044708 -0.042676 3 6 0 1.316102 1.417814 0.127831 4 1 0 0.451906 2.076174 0.014133 5 1 0 1.750667 1.602274 1.120345 6 1 0 2.074454 1.730879 -0.603695 7 6 0 -0.236031 -0.528248 -0.328683 8 6 0 -1.528186 0.218182 -0.529702 9 6 0 -2.605785 -0.186605 0.491965 10 1 0 -3.552367 0.329517 0.293509 11 1 0 -2.799101 -1.265593 0.455893 12 1 0 -2.290282 0.058840 1.512225 13 1 0 -1.373598 1.301499 -0.485115 14 1 0 -1.908654 0.006651 -1.540729 15 1 0 -0.330779 -1.612791 -0.419903 16 1 0 1.876720 -2.023776 -0.000285 17 1 0 2.958761 -0.745124 -0.587482 18 1 0 2.605783 -0.867327 1.132190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4786076 1.8467353 1.5875846 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9746744920 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000403 -0.000050 -0.000108 Ang= 0.05 deg. 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) = -235.856909763 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000598 0.000016883 -0.000026634 2 6 0.000003999 -0.000020238 0.000012848 3 6 0.000023841 0.000018086 -0.000025293 4 1 -0.000012612 0.000000295 0.000025946 5 1 -0.000006477 -0.000001893 0.000005150 6 1 -0.000016328 -0.000013272 0.000002647 7 6 -0.000007300 -0.000024363 -0.000017127 8 6 -0.000005847 0.000063868 0.000018321 9 6 -0.000003476 -0.000032526 0.000000831 10 1 -0.000000302 0.000000870 0.000001763 11 1 0.000006791 0.000011984 0.000000595 12 1 0.000007208 0.000003476 -0.000003657 13 1 0.000014813 -0.000016413 -0.000006174 14 1 0.000001604 -0.000012641 -0.000010364 15 1 -0.000005420 0.000006975 0.000001217 16 1 -0.000001889 -0.000001807 0.000003855 17 1 0.000002472 0.000001605 0.000002075 18 1 -0.000000480 -0.000000889 0.000014001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063868 RMS 0.000015101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053930 RMS 0.000012166 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.02D-07 DEPred=-3.33D-07 R= 9.08D-01 Trust test= 9.08D-01 RLast= 8.47D-03 DXMaxT set to 4.36D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00146 0.00238 0.00238 0.00265 0.01406 Eigenvalues --- 0.01845 0.03355 0.04188 0.05025 0.05420 Eigenvalues --- 0.05461 0.06591 0.06776 0.06954 0.07043 Eigenvalues --- 0.09320 0.12701 0.14176 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16175 0.16319 Eigenvalues --- 0.16625 0.16752 0.21649 0.22851 0.25794 Eigenvalues --- 0.26847 0.28494 0.28598 0.31872 0.34353 Eigenvalues --- 0.34573 0.34781 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34870 0.34967 0.35168 Eigenvalues --- 0.36181 0.40544 0.69646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.34563984D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40220 -0.27408 -0.16765 0.03953 Iteration 1 RMS(Cart)= 0.00099376 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85546 0.00001 0.00010 -0.00006 0.00004 2.85549 R2 2.06857 0.00000 0.00001 -0.00000 0.00000 2.06857 R3 2.07762 0.00000 -0.00003 0.00003 -0.00000 2.07762 R4 2.07760 -0.00000 -0.00003 0.00001 -0.00001 2.07758 R5 2.85289 -0.00001 -0.00001 -0.00001 -0.00002 2.85287 R6 2.53613 -0.00001 -0.00000 0.00002 0.00001 2.53614 R7 2.06422 0.00003 0.00004 0.00003 0.00007 2.06429 R8 2.07694 -0.00000 -0.00006 0.00005 -0.00001 2.07693 R9 2.07718 -0.00002 -0.00004 -0.00003 -0.00007 2.07711 R10 2.84542 -0.00000 0.00008 -0.00006 0.00002 2.84545 R11 2.06450 0.00000 0.00003 -0.00001 0.00002 2.06452 R12 2.90850 0.00001 0.00007 -0.00002 0.00005 2.90855 R13 2.06963 0.00001 0.00005 -0.00003 0.00002 2.06964 R14 2.08014 -0.00001 -0.00014 0.00008 -0.00006 2.08008 R15 2.07163 0.00000 0.00004 -0.00003 0.00001 2.07164 R16 2.07258 -0.00001 -0.00002 -0.00001 -0.00003 2.07255 R17 2.07071 0.00000 -0.00004 0.00005 0.00000 2.07071 A1 1.95376 -0.00000 -0.00008 0.00005 -0.00003 1.95374 A2 1.94028 0.00000 -0.00014 0.00012 -0.00002 1.94026 A3 1.94005 -0.00002 -0.00006 -0.00007 -0.00013 1.93992 A4 1.88487 0.00000 0.00008 0.00000 0.00008 1.88495 A5 1.88525 0.00001 0.00009 -0.00005 0.00004 1.88529 A6 1.85565 0.00001 0.00013 -0.00007 0.00006 1.85571 A7 1.99458 0.00002 0.00009 -0.00007 0.00002 1.99460 A8 2.10688 0.00002 -0.00011 0.00015 0.00004 2.10692 A9 2.18172 -0.00004 0.00003 -0.00008 -0.00006 2.18166 A10 1.97953 -0.00002 -0.00018 0.00005 -0.00013 1.97941 A11 1.93037 0.00000 -0.00022 0.00022 -0.00000 1.93037 A12 1.93165 -0.00001 -0.00006 -0.00000 -0.00006 1.93159 A13 1.88142 0.00001 0.00009 -0.00007 0.00002 1.88144 A14 1.88062 0.00001 0.00021 -0.00013 0.00008 1.88070 A15 1.85501 0.00001 0.00019 -0.00009 0.00010 1.85511 A16 2.25131 -0.00005 0.00004 -0.00015 -0.00011 2.25120 A17 2.04231 0.00003 -0.00003 0.00013 0.00010 2.04240 A18 1.98947 0.00002 -0.00001 0.00003 0.00002 1.98948 A19 1.96258 -0.00002 -0.00001 -0.00011 -0.00012 1.96246 A20 1.94312 -0.00000 0.00008 -0.00019 -0.00011 1.94302 A21 1.90072 0.00001 -0.00041 0.00043 0.00002 1.90074 A22 1.90916 -0.00000 0.00014 -0.00027 -0.00013 1.90904 A23 1.89352 0.00001 -0.00005 0.00019 0.00014 1.89366 A24 1.85070 0.00001 0.00025 -0.00004 0.00021 1.85091 A25 1.93966 0.00000 0.00002 0.00002 0.00004 1.93971 A26 1.93940 -0.00001 -0.00001 -0.00010 -0.00012 1.93928 A27 1.93645 -0.00001 -0.00022 0.00014 -0.00008 1.93637 A28 1.88076 0.00000 0.00009 -0.00006 0.00003 1.88079 A29 1.88779 0.00000 0.00009 -0.00003 0.00006 1.88785 A30 1.87731 0.00001 0.00004 0.00003 0.00007 1.87738 D1 -3.14004 -0.00000 0.00003 -0.00014 -0.00012 -3.14015 D2 -0.00114 -0.00000 0.00004 -0.00025 -0.00021 -0.00134 D3 -1.03036 0.00000 -0.00003 -0.00002 -0.00004 -1.03040 D4 2.10854 0.00000 -0.00001 -0.00012 -0.00013 2.10841 D5 1.03314 0.00000 0.00000 -0.00006 -0.00006 1.03308 D6 -2.11115 -0.00000 0.00002 -0.00017 -0.00015 -2.11130 D7 -3.12528 -0.00000 -0.00053 -0.00053 -0.00106 -3.12635 D8 -1.00919 -0.00001 -0.00070 -0.00042 -0.00113 -1.01031 D9 1.04191 -0.00000 -0.00063 -0.00040 -0.00103 1.04087 D10 0.01914 -0.00000 -0.00055 -0.00042 -0.00097 0.01817 D11 2.13523 -0.00000 -0.00072 -0.00031 -0.00103 2.13420 D12 -2.09686 0.00000 -0.00065 -0.00029 -0.00094 -2.09780 D13 3.13220 0.00001 -0.00049 0.00058 0.00008 3.13228 D14 0.00666 0.00000 0.00008 -0.00008 -0.00000 0.00666 D15 -0.01239 0.00000 -0.00048 0.00046 -0.00002 -0.01241 D16 -3.13793 -0.00000 0.00009 -0.00020 -0.00010 -3.13803 D17 -2.07794 0.00001 0.00134 0.00018 0.00152 -2.07642 D18 0.07155 -0.00001 0.00158 -0.00040 0.00118 0.07273 D19 2.10601 0.00000 0.00169 -0.00029 0.00140 2.10741 D20 1.04800 0.00001 0.00078 0.00082 0.00160 1.04960 D21 -3.08570 -0.00000 0.00103 0.00024 0.00127 -3.08443 D22 -1.05124 0.00001 0.00113 0.00035 0.00148 -1.04976 D23 -3.08901 -0.00001 0.00021 -0.00065 -0.00044 -3.08944 D24 -0.99475 -0.00001 0.00033 -0.00078 -0.00045 -0.99520 D25 1.09301 -0.00001 0.00023 -0.00072 -0.00049 1.09252 D26 1.02579 0.00001 0.00001 -0.00013 -0.00012 1.02567 D27 3.12005 0.00001 0.00013 -0.00026 -0.00013 3.11992 D28 -1.07538 0.00001 0.00003 -0.00020 -0.00017 -1.07555 D29 -0.98562 -0.00000 -0.00034 -0.00004 -0.00039 -0.98600 D30 1.10864 -0.00000 -0.00022 -0.00017 -0.00040 1.10824 D31 -3.08678 -0.00000 -0.00032 -0.00011 -0.00044 -3.08722 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-4.157624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013278 0.017916 0.065143 2 6 0 0.057505 0.008792 1.575529 3 6 0 1.451143 -0.007254 2.155729 4 1 0 1.466429 -0.028982 3.247779 5 1 0 2.010420 -0.881683 1.794446 6 1 0 2.017222 0.876865 1.830089 7 6 0 -1.075624 0.018174 2.294609 8 6 0 -1.248558 0.000812 3.790289 9 6 0 -2.021426 -1.237626 4.278035 10 1 0 -2.180926 -1.202451 5.362066 11 1 0 -3.004874 -1.304254 3.797152 12 1 0 -1.475229 -2.157974 4.042779 13 1 0 -0.282418 0.051693 4.303578 14 1 0 -1.803178 0.901236 4.095643 15 1 0 -2.016135 0.026044 1.738799 16 1 0 -1.013556 0.030920 -0.313906 17 1 0 0.536877 0.894696 -0.342092 18 1 0 0.518567 -0.864986 -0.351832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511061 0.000000 3 C 2.537448 1.509675 0.000000 4 H 3.499003 2.186988 1.092373 0.000000 5 H 2.790760 2.157486 1.099064 1.770651 0.000000 6 H 2.805106 2.158435 1.099160 1.770248 1.758922 7 C 2.481174 1.342067 2.530709 2.715288 3.253240 8 C 3.933095 2.571191 3.155985 2.768820 3.922133 9 C 4.844055 3.630296 4.251674 3.832412 4.748757 10 H 5.861844 4.562405 4.990092 4.376121 5.513455 11 H 4.978480 4.004730 4.922659 4.681953 5.416879 12 H 4.771974 3.623737 4.092702 3.717255 4.339778 13 H 4.248871 2.749480 2.760791 2.044428 3.524776 14 H 4.508292 3.257233 3.896052 3.503499 4.797691 15 H 2.630534 2.080130 3.492415 3.795828 4.127980 16 H 1.094640 2.172010 3.489312 4.340451 3.797687 17 H 1.099427 2.166078 2.808649 3.821574 3.145099 18 H 1.099409 2.165823 2.809496 3.815043 2.613889 6 7 8 9 10 6 H 0.000000 7 C 3.243274 0.000000 8 C 3.908347 1.505745 0.000000 9 C 5.174379 2.530920 1.539139 0.000000 10 H 5.867101 3.481510 2.188066 1.096267 0.000000 11 H 5.817909 2.780011 2.188124 1.096749 1.771499 12 H 5.128690 2.819823 2.185289 1.095772 1.775261 13 H 3.476695 2.160152 1.095208 2.164981 2.509503 14 H 4.441710 2.133743 1.100730 2.157691 2.484355 15 H 4.123131 1.092497 2.190530 2.836302 3.829415 16 H 3.807618 2.609284 4.111027 4.869387 5.924577 17 H 2.628708 3.212575 4.589486 5.695374 6.657469 18 H 3.168721 3.213263 4.585794 5.293967 6.328489 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 H 3.083314 2.524568 0.000000 14 H 2.529299 3.077192 1.754329 0.000000 15 H 2.642747 3.220379 3.095888 2.523098 0.000000 16 H 4.759079 4.897458 4.675056 4.563449 2.284466 17 H 5.874753 5.709156 4.792092 5.016910 3.406250 18 H 5.460921 4.995963 4.811935 5.318841 3.404319 16 17 18 16 H 0.000000 17 H 1.775035 0.000000 18 H 1.775243 1.759805 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160777 -0.974436 0.133113 2 6 0 0.982654 -0.044692 -0.042693 3 6 0 1.315296 1.418005 0.127556 4 1 0 0.450917 2.075950 0.012511 5 1 0 1.748564 1.603054 1.120520 6 1 0 2.074369 1.730921 -0.603228 7 6 0 -0.235917 -0.528756 -0.328891 8 6 0 -1.528240 0.217292 -0.530343 9 6 0 -2.605174 -0.186177 0.492582 10 1 0 -3.551851 0.329838 0.294257 11 1 0 -2.798590 -1.265175 0.457781 12 1 0 -2.288800 0.060372 1.512305 13 1 0 -1.373645 1.300671 -0.487093 14 1 0 -1.909169 0.004351 -1.540866 15 1 0 -0.330318 -1.613346 -0.420013 16 1 0 1.877381 -2.023387 0.000361 17 1 0 2.958996 -0.744414 -0.587080 18 1 0 2.605772 -0.866251 1.132601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4775780 1.8470487 1.5879791 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9805053254 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000013 -0.000089 Ang= 0.03 deg. 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) = -235.856909816 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000434 0.000002082 0.000000168 2 6 -0.000015046 -0.000001554 0.000003008 3 6 -0.000002494 0.000002486 0.000006523 4 1 0.000001722 0.000000019 -0.000001603 5 1 0.000002122 -0.000001184 0.000002776 6 1 0.000001667 -0.000000769 0.000000786 7 6 -0.000007047 -0.000000953 -0.000015758 8 6 0.000020778 0.000011556 0.000004900 9 6 -0.000007120 -0.000007889 0.000001084 10 1 -0.000000170 0.000000389 -0.000002454 11 1 -0.000002068 -0.000001748 0.000000996 12 1 0.000001480 0.000003588 0.000000502 13 1 0.000000768 0.000002001 -0.000000915 14 1 0.000001187 -0.000005878 0.000001798 15 1 0.000003829 -0.000000667 -0.000001807 16 1 0.000001848 -0.000000257 0.000000046 17 1 -0.000000676 -0.000001075 0.000000210 18 1 -0.000000345 -0.000000146 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020778 RMS 0.000005130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025180 RMS 0.000004972 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.31D-08 DEPred=-4.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.46D-03 DXMaxT set to 4.36D-01 ITU= 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00127 0.00228 0.00243 0.00264 0.01409 Eigenvalues --- 0.01845 0.03359 0.04261 0.05057 0.05447 Eigenvalues --- 0.05470 0.06593 0.06781 0.06950 0.07039 Eigenvalues --- 0.09354 0.12845 0.14569 0.15905 0.15990 Eigenvalues --- 0.16000 0.16000 0.16134 0.16166 0.16461 Eigenvalues --- 0.16630 0.16887 0.21561 0.22818 0.25741 Eigenvalues --- 0.26824 0.28312 0.28636 0.31866 0.34180 Eigenvalues --- 0.34392 0.34767 0.34806 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34920 0.35129 0.35227 Eigenvalues --- 0.36552 0.38411 0.69643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.09153649D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14955 -0.04652 -0.06768 -0.04811 0.01276 Iteration 1 RMS(Cart)= 0.00037408 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 -0.00000 0.00003 -0.00003 0.00000 2.85550 R2 2.06857 -0.00000 0.00000 -0.00001 -0.00000 2.06856 R3 2.07762 -0.00000 -0.00001 0.00000 -0.00000 2.07761 R4 2.07758 -0.00000 -0.00001 0.00001 -0.00000 2.07758 R5 2.85287 0.00001 -0.00001 0.00002 0.00002 2.85289 R6 2.53614 -0.00002 -0.00000 -0.00001 -0.00001 2.53613 R7 2.06429 -0.00000 0.00002 -0.00002 0.00000 2.06429 R8 2.07693 0.00000 -0.00002 0.00002 0.00000 2.07693 R9 2.07711 -0.00000 -0.00002 0.00001 -0.00001 2.07710 R10 2.84545 0.00000 0.00003 -0.00001 0.00002 2.84546 R11 2.06452 -0.00000 0.00001 -0.00002 -0.00000 2.06452 R12 2.90855 0.00001 0.00003 0.00001 0.00004 2.90859 R13 2.06964 0.00000 0.00002 -0.00002 0.00000 2.06964 R14 2.08008 -0.00000 -0.00005 0.00003 -0.00002 2.08006 R15 2.07164 -0.00000 0.00001 -0.00002 -0.00000 2.07164 R16 2.07255 0.00000 -0.00001 0.00001 0.00000 2.07256 R17 2.07071 -0.00000 -0.00001 0.00001 -0.00001 2.07070 A1 1.95374 0.00000 -0.00003 0.00003 -0.00000 1.95374 A2 1.94026 0.00000 -0.00004 0.00004 -0.00000 1.94026 A3 1.93992 0.00000 -0.00004 0.00003 -0.00001 1.93992 A4 1.88495 -0.00000 0.00003 -0.00003 0.00001 1.88496 A5 1.88529 -0.00000 0.00003 -0.00003 0.00000 1.88529 A6 1.85571 -0.00000 0.00005 -0.00004 0.00000 1.85571 A7 1.99460 0.00001 0.00003 -0.00002 0.00001 1.99461 A8 2.10692 0.00001 -0.00003 0.00005 0.00003 2.10694 A9 2.18166 -0.00002 0.00000 -0.00004 -0.00004 2.18162 A10 1.97941 0.00000 -0.00007 0.00006 -0.00000 1.97940 A11 1.93037 0.00000 -0.00006 0.00008 0.00001 1.93039 A12 1.93159 0.00000 -0.00003 0.00003 0.00001 1.93159 A13 1.88144 -0.00000 0.00003 -0.00005 -0.00002 1.88142 A14 1.88070 -0.00000 0.00007 -0.00006 0.00000 1.88071 A15 1.85511 -0.00000 0.00007 -0.00007 0.00001 1.85512 A16 2.25120 -0.00003 -0.00001 -0.00006 -0.00008 2.25112 A17 2.04240 0.00001 0.00001 0.00002 0.00003 2.04243 A18 1.98948 0.00002 0.00000 0.00005 0.00005 1.98953 A19 1.96246 -0.00001 -0.00003 -0.00001 -0.00003 1.96243 A20 1.94302 0.00000 0.00000 -0.00000 0.00000 1.94302 A21 1.90074 0.00000 -0.00011 0.00012 0.00001 1.90075 A22 1.90904 0.00000 0.00002 -0.00002 0.00001 1.90904 A23 1.89366 -0.00000 0.00001 -0.00001 -0.00001 1.89365 A24 1.85091 -0.00000 0.00011 -0.00009 0.00002 1.85094 A25 1.93971 -0.00000 0.00002 -0.00001 0.00000 1.93971 A26 1.93928 0.00000 -0.00002 0.00004 0.00002 1.93930 A27 1.93637 -0.00000 -0.00008 0.00004 -0.00004 1.93633 A28 1.88079 -0.00000 0.00003 -0.00003 -0.00000 1.88079 A29 1.88785 0.00000 0.00003 -0.00003 0.00001 1.88786 A30 1.87738 0.00000 0.00003 -0.00001 0.00002 1.87740 D1 -3.14015 0.00000 0.00002 -0.00005 -0.00003 -3.14019 D2 -0.00134 0.00000 -0.00001 0.00001 0.00000 -0.00134 D3 -1.03040 0.00000 0.00002 -0.00004 -0.00003 -1.03043 D4 2.10841 0.00000 -0.00001 0.00002 0.00001 2.10841 D5 1.03308 0.00000 0.00002 -0.00005 -0.00003 1.03305 D6 -2.11130 0.00000 -0.00001 0.00002 0.00001 -2.11130 D7 -3.12635 -0.00000 -0.00034 -0.00007 -0.00041 -3.12676 D8 -1.01031 -0.00000 -0.00040 -0.00004 -0.00044 -1.01075 D9 1.04087 -0.00000 -0.00036 -0.00006 -0.00042 1.04045 D10 0.01817 -0.00000 -0.00031 -0.00014 -0.00045 0.01772 D11 2.13420 -0.00000 -0.00037 -0.00011 -0.00047 2.13373 D12 -2.09780 -0.00000 -0.00033 -0.00012 -0.00045 -2.09825 D13 3.13228 -0.00000 -0.00011 0.00003 -0.00007 3.13220 D14 0.00666 0.00000 0.00003 -0.00001 0.00002 0.00668 D15 -0.01241 -0.00000 -0.00014 0.00011 -0.00003 -0.01245 D16 -3.13803 0.00000 -0.00001 0.00007 0.00006 -3.13798 D17 -2.07642 -0.00000 0.00052 -0.00000 0.00051 -2.07591 D18 0.07273 0.00000 0.00053 -0.00003 0.00050 0.07323 D19 2.10741 0.00000 0.00060 -0.00006 0.00054 2.10794 D20 1.04960 -0.00000 0.00039 0.00004 0.00042 1.05002 D21 -3.08443 -0.00000 0.00040 0.00001 0.00041 -3.08402 D22 -1.04976 0.00000 0.00047 -0.00002 0.00045 -1.04931 D23 -3.08944 -0.00000 -0.00002 0.00008 0.00006 -3.08938 D24 -0.99520 -0.00000 0.00002 0.00005 0.00007 -0.99513 D25 1.09252 0.00000 -0.00002 0.00009 0.00008 1.09260 D26 1.02567 -0.00000 -0.00002 0.00009 0.00008 1.02574 D27 3.11992 0.00000 0.00001 0.00007 0.00009 3.12000 D28 -1.07555 0.00000 -0.00002 0.00011 0.00009 -1.07546 D29 -0.98600 0.00000 -0.00016 0.00021 0.00005 -0.98595 D30 1.10824 0.00000 -0.00013 0.00019 0.00006 1.10830 D31 -3.08722 0.00000 -0.00016 0.00023 0.00006 -3.08715 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-5.201824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5097 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3421 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0992 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5057 -DE/DX = 0.0 ! ! R11 R(7,15) 1.0925 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5391 -DE/DX = 0.0 ! ! R13 R(8,13) 1.0952 -DE/DX = 0.0 ! ! R14 R(8,14) 1.1007 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0967 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.9409 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1688 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1494 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.9996 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.0193 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.3241 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2823 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7176 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.9999 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.4118 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.6021 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.6719 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.7988 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.7562 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.29 -DE/DX = 0.0 ! ! A16 A(2,7,8) 128.9843 -DE/DX = 0.0 ! ! A17 A(2,7,15) 117.0211 -DE/DX = 0.0 ! ! A18 A(8,7,15) 113.9891 -DE/DX = 0.0 ! ! A19 A(7,8,9) 112.4406 -DE/DX = 0.0 ! ! A20 A(7,8,13) 111.3267 -DE/DX = 0.0 ! ! A21 A(7,8,14) 108.9046 -DE/DX = 0.0 ! ! A22 A(9,8,13) 109.3798 -DE/DX = 0.0 ! ! A23 A(9,8,14) 108.4988 -DE/DX = 0.0 ! ! A24 A(13,8,14) 106.0495 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.137 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.1127 -DE/DX = 0.0 ! ! A27 A(8,9,12) 110.9457 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.7614 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.166 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.566 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.9175 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -0.077 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.0377 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 120.8029 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.1908 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -120.9686 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.1265 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.8865 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.6375 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 1.0409 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 122.2808 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.1951 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 179.4663 -DE/DX = 0.0 ! ! D14 D(1,2,7,15) 0.3814 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -0.7112 -DE/DX = 0.0 ! ! D16 D(3,2,7,15) -179.7961 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -118.9702 -DE/DX = 0.0 ! ! D18 D(2,7,8,13) 4.1673 -DE/DX = 0.0 ! ! D19 D(2,7,8,14) 120.7455 -DE/DX = 0.0 ! ! D20 D(15,7,8,9) 60.1375 -DE/DX = 0.0 ! ! D21 D(15,7,8,13) -176.725 -DE/DX = 0.0 ! ! D22 D(15,7,8,14) -60.1468 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) -177.0121 -DE/DX = 0.0 ! ! D24 D(7,8,9,11) -57.0207 -DE/DX = 0.0 ! ! D25 D(7,8,9,12) 62.5971 -DE/DX = 0.0 ! ! D26 D(13,8,9,10) 58.7665 -DE/DX = 0.0 ! ! D27 D(13,8,9,11) 178.758 -DE/DX = 0.0 ! ! D28 D(13,8,9,12) -61.6243 -DE/DX = 0.0 ! ! D29 D(14,8,9,10) -56.4938 -DE/DX = 0.0 ! ! D30 D(14,8,9,11) 63.4977 -DE/DX = 0.0 ! ! D31 D(14,8,9,12) -176.8846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013278 0.017916 0.065143 2 6 0 0.057505 0.008792 1.575529 3 6 0 1.451143 -0.007254 2.155729 4 1 0 1.466429 -0.028982 3.247779 5 1 0 2.010420 -0.881683 1.794446 6 1 0 2.017222 0.876865 1.830089 7 6 0 -1.075624 0.018174 2.294609 8 6 0 -1.248558 0.000812 3.790289 9 6 0 -2.021426 -1.237626 4.278035 10 1 0 -2.180926 -1.202451 5.362066 11 1 0 -3.004874 -1.304254 3.797152 12 1 0 -1.475229 -2.157974 4.042779 13 1 0 -0.282418 0.051693 4.303578 14 1 0 -1.803178 0.901236 4.095643 15 1 0 -2.016135 0.026044 1.738799 16 1 0 -1.013556 0.030920 -0.313906 17 1 0 0.536877 0.894696 -0.342092 18 1 0 0.518567 -0.864986 -0.351832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511061 0.000000 3 C 2.537448 1.509675 0.000000 4 H 3.499003 2.186988 1.092373 0.000000 5 H 2.790760 2.157486 1.099064 1.770651 0.000000 6 H 2.805106 2.158435 1.099160 1.770248 1.758922 7 C 2.481174 1.342067 2.530709 2.715288 3.253240 8 C 3.933095 2.571191 3.155985 2.768820 3.922133 9 C 4.844055 3.630296 4.251674 3.832412 4.748757 10 H 5.861844 4.562405 4.990092 4.376121 5.513455 11 H 4.978480 4.004730 4.922659 4.681953 5.416879 12 H 4.771974 3.623737 4.092702 3.717255 4.339778 13 H 4.248871 2.749480 2.760791 2.044428 3.524776 14 H 4.508292 3.257233 3.896052 3.503499 4.797691 15 H 2.630534 2.080130 3.492415 3.795828 4.127980 16 H 1.094640 2.172010 3.489312 4.340451 3.797687 17 H 1.099427 2.166078 2.808649 3.821574 3.145099 18 H 1.099409 2.165823 2.809496 3.815043 2.613889 6 7 8 9 10 6 H 0.000000 7 C 3.243274 0.000000 8 C 3.908347 1.505745 0.000000 9 C 5.174379 2.530920 1.539139 0.000000 10 H 5.867101 3.481510 2.188066 1.096267 0.000000 11 H 5.817909 2.780011 2.188124 1.096749 1.771499 12 H 5.128690 2.819823 2.185289 1.095772 1.775261 13 H 3.476695 2.160152 1.095208 2.164981 2.509503 14 H 4.441710 2.133743 1.100730 2.157691 2.484355 15 H 4.123131 1.092497 2.190530 2.836302 3.829415 16 H 3.807618 2.609284 4.111027 4.869387 5.924577 17 H 2.628708 3.212575 4.589486 5.695374 6.657469 18 H 3.168721 3.213263 4.585794 5.293967 6.328489 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 H 3.083314 2.524568 0.000000 14 H 2.529299 3.077192 1.754329 0.000000 15 H 2.642747 3.220379 3.095888 2.523098 0.000000 16 H 4.759079 4.897458 4.675056 4.563449 2.284466 17 H 5.874753 5.709156 4.792092 5.016910 3.406250 18 H 5.460921 4.995963 4.811935 5.318841 3.404319 16 17 18 16 H 0.000000 17 H 1.775035 0.000000 18 H 1.775243 1.759805 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160777 -0.974436 0.133113 2 6 0 0.982654 -0.044692 -0.042693 3 6 0 1.315296 1.418005 0.127556 4 1 0 0.450917 2.075950 0.012511 5 1 0 1.748564 1.603054 1.120520 6 1 0 2.074369 1.730921 -0.603228 7 6 0 -0.235917 -0.528756 -0.328891 8 6 0 -1.528240 0.217292 -0.530343 9 6 0 -2.605174 -0.186177 0.492582 10 1 0 -3.551851 0.329838 0.294257 11 1 0 -2.798590 -1.265175 0.457781 12 1 0 -2.288800 0.060372 1.512305 13 1 0 -1.373645 1.300671 -0.487093 14 1 0 -1.909169 0.004351 -1.540866 15 1 0 -0.330318 -1.613346 -0.420013 16 1 0 1.877381 -2.023387 0.000361 17 1 0 2.958996 -0.744414 -0.587080 18 1 0 2.605772 -0.866251 1.132601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4775780 1.8470487 1.5879791 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18465 -10.17996 -10.17550 -10.17406 -10.17152 Alpha occ. eigenvalues -- -10.17000 -0.80662 -0.75635 -0.68569 -0.66992 Alpha occ. eigenvalues -- -0.59835 -0.51037 -0.46012 -0.44053 -0.42492 Alpha occ. eigenvalues -- -0.41351 -0.38977 -0.37911 -0.36596 -0.35984 Alpha occ. eigenvalues -- -0.35249 -0.33353 -0.31569 -0.22606 Alpha virt. eigenvalues -- 0.03504 0.09704 0.11848 0.12464 0.14474 Alpha virt. eigenvalues -- 0.15875 0.16243 0.17825 0.18182 0.18403 Alpha virt. eigenvalues -- 0.19092 0.20925 0.23596 0.23956 0.24873 Alpha virt. eigenvalues -- 0.26189 0.34237 0.45411 0.50231 0.52013 Alpha virt. eigenvalues -- 0.52986 0.53377 0.56327 0.57633 0.58580 Alpha virt. eigenvalues -- 0.60902 0.64059 0.64915 0.69652 0.73572 Alpha virt. eigenvalues -- 0.74770 0.76803 0.79190 0.81822 0.82813 Alpha virt. eigenvalues -- 0.84769 0.88123 0.88688 0.89446 0.90849 Alpha virt. eigenvalues -- 0.91305 0.92227 0.95310 0.95584 0.96870 Alpha virt. eigenvalues -- 0.98367 1.01409 1.02782 1.15073 1.18708 Alpha virt. eigenvalues -- 1.24215 1.34468 1.41497 1.44472 1.51442 Alpha virt. eigenvalues -- 1.53539 1.58018 1.64985 1.79689 1.82210 Alpha virt. eigenvalues -- 1.84954 1.85865 1.90723 1.93527 1.97335 Alpha virt. eigenvalues -- 1.99183 2.05071 2.08308 2.11706 2.14581 Alpha virt. eigenvalues -- 2.22856 2.24973 2.28077 2.31837 2.34607 Alpha virt. eigenvalues -- 2.37931 2.42374 2.48302 2.50187 2.54417 Alpha virt. eigenvalues -- 2.62510 2.69827 2.89682 3.04854 4.10558 Alpha virt. eigenvalues -- 4.17231 4.28367 4.28914 4.43419 4.56173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179107 0.363926 -0.089825 0.005237 -0.001995 -0.002179 2 C 0.363926 4.592609 0.378891 -0.023919 -0.031919 -0.032567 3 C -0.089825 0.378891 5.189288 0.360200 0.363713 0.364245 4 H 0.005237 -0.023919 0.360200 0.557633 -0.028200 -0.028261 5 H -0.001995 -0.031919 0.363713 -0.028200 0.582048 -0.037848 6 H -0.002179 -0.032567 0.364245 -0.028261 -0.037848 0.581590 7 C -0.025622 0.724241 -0.047588 -0.006305 -0.000421 0.000131 8 C 0.007144 -0.024088 -0.021571 0.002487 0.000657 0.000348 9 C -0.000144 -0.001080 0.000463 -0.000200 0.000045 -0.000023 10 H 0.000003 -0.000020 -0.000011 0.000014 -0.000002 0.000001 11 H -0.000003 0.000193 -0.000002 0.000006 0.000000 0.000000 12 H -0.000037 0.000966 0.000133 -0.000013 -0.000038 0.000004 13 H 0.000039 -0.006659 0.002559 0.008225 -0.000150 -0.000240 14 H -0.000196 -0.000294 0.000477 -0.000206 -0.000027 0.000055 15 H -0.018136 -0.032652 0.008038 -0.000040 -0.000187 -0.000179 16 H 0.362737 -0.028636 0.005245 -0.000187 -0.000028 -0.000043 17 H 0.362218 -0.032535 -0.000790 -0.000038 -0.000923 0.004823 18 H 0.362961 -0.032778 -0.001075 -0.000049 0.004900 -0.000896 7 8 9 10 11 12 1 C -0.025622 0.007144 -0.000144 0.000003 -0.000003 -0.000037 2 C 0.724241 -0.024088 -0.001080 -0.000020 0.000193 0.000966 3 C -0.047588 -0.021571 0.000463 -0.000011 -0.000002 0.000133 4 H -0.006305 0.002487 -0.000200 0.000014 0.000006 -0.000013 5 H -0.000421 0.000657 0.000045 -0.000002 0.000000 -0.000038 6 H 0.000131 0.000348 -0.000023 0.000001 0.000000 0.000004 7 C 4.913536 0.375029 -0.047110 0.004299 -0.003652 -0.000013 8 C 0.375029 5.019156 0.362091 -0.027626 -0.036650 -0.034819 9 C -0.047110 0.362091 5.085279 0.366131 0.378434 0.375327 10 H 0.004299 -0.027626 0.366131 0.583113 -0.031216 -0.029847 11 H -0.003652 -0.036650 0.378434 -0.031216 0.576870 -0.031778 12 H -0.000013 -0.034819 0.375327 -0.029847 -0.031778 0.571225 13 H -0.038028 0.368283 -0.035933 -0.002450 0.004977 -0.004374 14 H -0.034101 0.369648 -0.044521 -0.002509 -0.004001 0.005453 15 H 0.347440 -0.065683 -0.001643 -0.000103 0.004287 -0.000168 16 H -0.005148 -0.000011 -0.000005 0.000000 0.000002 -0.000001 17 H -0.001412 -0.000212 -0.000004 0.000000 0.000000 0.000001 18 H -0.001458 -0.000128 0.000018 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C 0.000039 -0.000196 -0.018136 0.362737 0.362218 0.362961 2 C -0.006659 -0.000294 -0.032652 -0.028636 -0.032535 -0.032778 3 C 0.002559 0.000477 0.008038 0.005245 -0.000790 -0.001075 4 H 0.008225 -0.000206 -0.000040 -0.000187 -0.000038 -0.000049 5 H -0.000150 -0.000027 -0.000187 -0.000028 -0.000923 0.004900 6 H -0.000240 0.000055 -0.000179 -0.000043 0.004823 -0.000896 7 C -0.038028 -0.034101 0.347440 -0.005148 -0.001412 -0.001458 8 C 0.368283 0.369648 -0.065683 -0.000011 -0.000212 -0.000128 9 C -0.035933 -0.044521 -0.001643 -0.000005 -0.000004 0.000018 10 H -0.002450 -0.002509 -0.000103 0.000000 0.000000 -0.000000 11 H 0.004977 -0.004001 0.004287 0.000002 0.000000 -0.000000 12 H -0.004374 0.005453 -0.000168 -0.000001 0.000001 -0.000005 13 H 0.597311 -0.036627 0.005554 0.000014 -0.000002 0.000002 14 H -0.036627 0.608780 -0.002092 -0.000010 0.000022 -0.000005 15 H 0.005554 -0.002092 0.638595 0.009058 0.000295 0.000280 16 H 0.000014 -0.000010 0.009058 0.562467 -0.027851 -0.027682 17 H -0.000002 0.000022 0.000295 -0.027851 0.588169 -0.039521 18 H 0.000002 -0.000005 0.000280 -0.027682 -0.039521 0.587723 Mulliken charges: 1 1 C -0.505233 2 C 0.186321 3 C -0.512391 4 H 0.153616 5 H 0.150373 6 H 0.151040 7 C -0.153819 8 C -0.294055 9 C -0.437124 10 H 0.140223 11 H 0.142532 12 H 0.147984 13 H 0.137496 14 H 0.140152 15 H 0.107335 16 H 0.150079 17 H 0.147759 18 H 0.147712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059684 2 C 0.186321 3 C -0.057362 7 C -0.046485 8 C -0.016407 9 C -0.006384 Electronic spatial extent (au): = 841.4976 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.1791 Z= 0.0257 Tot= 0.2253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6182 YY= -38.8845 ZZ= -40.5420 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7300 YY= 0.4638 ZZ= -1.1938 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9430 YYY= -1.4826 ZZZ= 1.3102 XYY= -0.8584 XXY= 1.2189 XXZ= -1.4003 XZZ= 0.7218 YZZ= 0.8519 YYZ= -0.5718 XYZ= -0.3876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.0878 YYYY= -238.2840 ZZZZ= -99.7967 XXXY= 0.1672 XXXZ= 2.0920 YYYX= -0.7146 YYYZ= 0.1832 ZZZX= 3.1444 ZZZY= 0.8589 XXYY= -177.3169 XXZZ= -151.2948 YYZZ= -58.5265 XXYZ= -0.0839 YYXZ= -0.1809 ZZXY= 1.1138 N-N= 2.339805053254D+02 E-N=-1.012470403869D+03 KE= 2.334299053591D+02 B after Tr= -0.011092 -0.028372 -0.029076 Rot= 0.999983 0.003695 0.000041 -0.004519 Ang= 0.67 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,3,A5,4,D4,0 C,7,B7,2,A6,3,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,9,A11,10,D10,0 H,8,B13,9,A12,10,D11,0 H,7,B14,8,A13,9,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51106107 B2=1.5096747 B3=1.0923733 B4=1.09906416 B5=1.09916032 B6=1.3420669 B7=1.5057447 B8=1.53913935 B9=1.096267 B10=1.09674883 B11=1.09577176 B12=1.09520807 B13=1.10073033 B14=1.09249679 B15=1.09463974 B16=1.09942714 B17=1.09940946 A1=114.28230168 A2=113.41178472 A3=110.6021431 A4=110.67191933 A5=124.99992879 A6=128.9843185 A7=112.44062944 A8=111.13699676 A9=111.11265927 A10=110.94569073 A11=109.379809 A12=108.49881996 A13=113.98905488 A14=111.9408897 A15=111.16883939 A16=111.14942729 D1=-179.12650784 D2=-57.88653935 D3=59.63750518 D4=1.04087057 D5=-0.71119169 D6=-118.97023282 D7=-177.01211836 D8=-57.02068437 D9=62.5970658 D10=58.76653882 D11=-56.49375869 D12=60.13748766 D13=-179.91753886 D14=-59.03765756 D15=59.19084547 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 2-methyl-2-pent ene\\0,1\C,0.013278239,0.0179158841,0.0651430055\C,0.0575050311,0.0087 916446,1.5755291472\C,1.451143488,-0.007254046,2.1557291989\H,1.466429 301,-0.0289818985,3.2477794092\H,2.0104204686,-0.8816827828,1.79444582 37\H,2.0172224075,0.8768648447,1.8300885314\C,-1.07562356,0.018173571, 2.2946085141\C,-1.248558262,0.0008119026,3.7902887184\C,-2.0214256644, -1.2376264831,4.2780348586\H,-2.1809259064,-1.2024508491,5.3620660728\ H,-3.0048739284,-1.3042538875,3.7971520359\H,-1.4752291375,-2.15797409 36,4.0427788498\H,-0.2824184488,0.0516930232,4.3035778181\H,-1.8031777 634,0.9012359859,4.0956425146\H,-2.0161354815,0.0260437639,1.738798627 5\H,-1.0135563074,0.0309200457,-0.313905638\H,0.5368772351,0.894696218 1,-0.3420920337\H,0.5185665369,-0.8649864794,-0.3518321867\\Version=ES 64L-G16RevC.01\State=1-A\HF=-235.8569098\RMSD=8.261e-09\RMSF=5.130e-06 \Dipole=0.088508,0.0047003,-0.0015749\Quadrupole=0.6288695,-1.0306767, 0.4018071,-0.1411804,-0.2014657,0.0877438\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 14 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 08:43:21 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" ------------------------ C6H12 2-methyl-2-pentene ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.013278239,0.0179158841,0.0651430055 C,0,0.0575050311,0.0087916446,1.5755291472 C,0,1.451143488,-0.007254046,2.1557291989 H,0,1.466429301,-0.0289818985,3.2477794092 H,0,2.0104204686,-0.8816827828,1.7944458237 H,0,2.0172224075,0.8768648447,1.8300885314 C,0,-1.07562356,0.018173571,2.2946085141 C,0,-1.248558262,0.0008119026,3.7902887184 C,0,-2.0214256644,-1.2376264831,4.2780348586 H,0,-2.1809259064,-1.2024508491,5.3620660728 H,0,-3.0048739284,-1.3042538875,3.7971520359 H,0,-1.4752291375,-2.1579740936,4.0427788498 H,0,-0.2824184488,0.0516930232,4.3035778181 H,0,-1.8031777634,0.9012359859,4.0956425146 H,0,-2.0161354815,0.0260437639,1.7387986275 H,0,-1.0135563074,0.0309200457,-0.313905638 H,0,0.5368772351,0.8946962181,-0.3420920337 H,0,0.5185665369,-0.8649864794,-0.3518321867 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5097 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3421 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5057 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5391 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.0952 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.1007 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0963 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0967 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.9409 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1688 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.1494 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.9996 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.0193 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.3241 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2823 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7176 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 124.9999 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.4118 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.6021 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.6719 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.7988 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.7562 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.29 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 128.9843 calculate D2E/DX2 analytically ! ! A17 A(2,7,15) 117.0211 calculate D2E/DX2 analytically ! ! A18 A(8,7,15) 113.9891 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 112.4406 calculate D2E/DX2 analytically ! ! A20 A(7,8,13) 111.3267 calculate D2E/DX2 analytically ! ! A21 A(7,8,14) 108.9046 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 109.3798 calculate D2E/DX2 analytically ! ! A23 A(9,8,14) 108.4988 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 106.0495 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 111.137 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 111.1127 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 110.9457 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.7614 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 108.166 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.566 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -179.9175 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -0.077 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -59.0377 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 120.8029 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.1908 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -120.9686 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.1265 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -57.8865 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 59.6375 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 1.0409 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 122.2808 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -120.1951 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 179.4663 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,15) 0.3814 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -0.7112 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,15) -179.7961 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) -118.9702 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,13) 4.1673 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,14) 120.7455 calculate D2E/DX2 analytically ! ! D20 D(15,7,8,9) 60.1375 calculate D2E/DX2 analytically ! ! D21 D(15,7,8,13) -176.725 calculate D2E/DX2 analytically ! ! D22 D(15,7,8,14) -60.1468 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,10) -177.0121 calculate D2E/DX2 analytically ! ! D24 D(7,8,9,11) -57.0207 calculate D2E/DX2 analytically ! ! D25 D(7,8,9,12) 62.5971 calculate D2E/DX2 analytically ! ! D26 D(13,8,9,10) 58.7665 calculate D2E/DX2 analytically ! ! D27 D(13,8,9,11) 178.758 calculate D2E/DX2 analytically ! ! D28 D(13,8,9,12) -61.6243 calculate D2E/DX2 analytically ! ! D29 D(14,8,9,10) -56.4938 calculate D2E/DX2 analytically ! ! D30 D(14,8,9,11) 63.4977 calculate D2E/DX2 analytically ! ! D31 D(14,8,9,12) -176.8846 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013278 0.017916 0.065143 2 6 0 0.057505 0.008792 1.575529 3 6 0 1.451143 -0.007254 2.155729 4 1 0 1.466429 -0.028982 3.247779 5 1 0 2.010420 -0.881683 1.794446 6 1 0 2.017222 0.876865 1.830089 7 6 0 -1.075624 0.018174 2.294609 8 6 0 -1.248558 0.000812 3.790289 9 6 0 -2.021426 -1.237626 4.278035 10 1 0 -2.180926 -1.202451 5.362066 11 1 0 -3.004874 -1.304254 3.797152 12 1 0 -1.475229 -2.157974 4.042779 13 1 0 -0.282418 0.051693 4.303578 14 1 0 -1.803178 0.901236 4.095643 15 1 0 -2.016135 0.026044 1.738799 16 1 0 -1.013556 0.030920 -0.313906 17 1 0 0.536877 0.894696 -0.342092 18 1 0 0.518567 -0.864986 -0.351832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511061 0.000000 3 C 2.537448 1.509675 0.000000 4 H 3.499003 2.186988 1.092373 0.000000 5 H 2.790760 2.157486 1.099064 1.770651 0.000000 6 H 2.805106 2.158435 1.099160 1.770248 1.758922 7 C 2.481174 1.342067 2.530709 2.715288 3.253240 8 C 3.933095 2.571191 3.155985 2.768820 3.922133 9 C 4.844055 3.630296 4.251674 3.832412 4.748757 10 H 5.861844 4.562405 4.990092 4.376121 5.513455 11 H 4.978480 4.004730 4.922659 4.681953 5.416879 12 H 4.771974 3.623737 4.092702 3.717255 4.339778 13 H 4.248871 2.749480 2.760791 2.044428 3.524776 14 H 4.508292 3.257233 3.896052 3.503499 4.797691 15 H 2.630534 2.080130 3.492415 3.795828 4.127980 16 H 1.094640 2.172010 3.489312 4.340451 3.797687 17 H 1.099427 2.166078 2.808649 3.821574 3.145099 18 H 1.099409 2.165823 2.809496 3.815043 2.613889 6 7 8 9 10 6 H 0.000000 7 C 3.243274 0.000000 8 C 3.908347 1.505745 0.000000 9 C 5.174379 2.530920 1.539139 0.000000 10 H 5.867101 3.481510 2.188066 1.096267 0.000000 11 H 5.817909 2.780011 2.188124 1.096749 1.771499 12 H 5.128690 2.819823 2.185289 1.095772 1.775261 13 H 3.476695 2.160152 1.095208 2.164981 2.509503 14 H 4.441710 2.133743 1.100730 2.157691 2.484355 15 H 4.123131 1.092497 2.190530 2.836302 3.829415 16 H 3.807618 2.609284 4.111027 4.869387 5.924577 17 H 2.628708 3.212575 4.589486 5.695374 6.657469 18 H 3.168721 3.213263 4.585794 5.293967 6.328489 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 H 3.083314 2.524568 0.000000 14 H 2.529299 3.077192 1.754329 0.000000 15 H 2.642747 3.220379 3.095888 2.523098 0.000000 16 H 4.759079 4.897458 4.675056 4.563449 2.284466 17 H 5.874753 5.709156 4.792092 5.016910 3.406250 18 H 5.460921 4.995963 4.811935 5.318841 3.404319 16 17 18 16 H 0.000000 17 H 1.775035 0.000000 18 H 1.775243 1.759805 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160777 -0.974436 0.133113 2 6 0 0.982654 -0.044692 -0.042693 3 6 0 1.315296 1.418005 0.127556 4 1 0 0.450917 2.075950 0.012511 5 1 0 1.748564 1.603054 1.120520 6 1 0 2.074369 1.730921 -0.603228 7 6 0 -0.235917 -0.528756 -0.328891 8 6 0 -1.528240 0.217292 -0.530343 9 6 0 -2.605174 -0.186177 0.492582 10 1 0 -3.551851 0.329838 0.294257 11 1 0 -2.798590 -1.265175 0.457781 12 1 0 -2.288800 0.060372 1.512305 13 1 0 -1.373645 1.300671 -0.487093 14 1 0 -1.909169 0.004351 -1.540866 15 1 0 -0.330318 -1.613346 -0.420013 16 1 0 1.877381 -2.023387 0.000361 17 1 0 2.958996 -0.744414 -0.587080 18 1 0 2.605772 -0.866251 1.132601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4775780 1.8470487 1.5879791 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9805053254 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/611641/Gau-28208.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -235.856909816 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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 canonical form, NReq=32737679. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.79D-15 1.75D-09 XBig12= 7.02D+01 6.37D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.79D-15 1.75D-09 XBig12= 9.25D+00 9.49D-01. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 5.42D-02 6.71D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 8.34D-05 2.34D-03. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 6.77D-08 4.00D-05. 18 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 2.89D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 2.39D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 57 vectors. Isotropic polarizability for W= 0.000000 65.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18465 -10.17996 -10.17550 -10.17406 -10.17152 Alpha occ. eigenvalues -- -10.17000 -0.80662 -0.75635 -0.68569 -0.66992 Alpha occ. eigenvalues -- -0.59835 -0.51037 -0.46012 -0.44053 -0.42492 Alpha occ. eigenvalues -- -0.41351 -0.38977 -0.37911 -0.36596 -0.35984 Alpha occ. eigenvalues -- -0.35249 -0.33353 -0.31569 -0.22606 Alpha virt. eigenvalues -- 0.03504 0.09704 0.11848 0.12464 0.14474 Alpha virt. eigenvalues -- 0.15875 0.16243 0.17825 0.18182 0.18403 Alpha virt. eigenvalues -- 0.19092 0.20925 0.23596 0.23956 0.24873 Alpha virt. eigenvalues -- 0.26189 0.34237 0.45411 0.50231 0.52013 Alpha virt. eigenvalues -- 0.52986 0.53377 0.56327 0.57633 0.58580 Alpha virt. eigenvalues -- 0.60902 0.64059 0.64915 0.69652 0.73572 Alpha virt. eigenvalues -- 0.74770 0.76803 0.79190 0.81822 0.82813 Alpha virt. eigenvalues -- 0.84769 0.88123 0.88688 0.89446 0.90849 Alpha virt. eigenvalues -- 0.91305 0.92227 0.95310 0.95584 0.96870 Alpha virt. eigenvalues -- 0.98367 1.01409 1.02782 1.15073 1.18708 Alpha virt. eigenvalues -- 1.24215 1.34468 1.41497 1.44472 1.51442 Alpha virt. eigenvalues -- 1.53539 1.58018 1.64985 1.79689 1.82210 Alpha virt. eigenvalues -- 1.84954 1.85865 1.90723 1.93527 1.97335 Alpha virt. eigenvalues -- 1.99183 2.05071 2.08308 2.11706 2.14581 Alpha virt. eigenvalues -- 2.22856 2.24973 2.28077 2.31837 2.34607 Alpha virt. eigenvalues -- 2.37931 2.42374 2.48302 2.50187 2.54417 Alpha virt. eigenvalues -- 2.62510 2.69827 2.89682 3.04854 4.10558 Alpha virt. eigenvalues -- 4.17231 4.28367 4.28914 4.43419 4.56173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179107 0.363926 -0.089825 0.005237 -0.001995 -0.002179 2 C 0.363926 4.592610 0.378891 -0.023919 -0.031919 -0.032567 3 C -0.089825 0.378891 5.189288 0.360200 0.363713 0.364245 4 H 0.005237 -0.023919 0.360200 0.557633 -0.028200 -0.028261 5 H -0.001995 -0.031919 0.363713 -0.028200 0.582048 -0.037848 6 H -0.002179 -0.032567 0.364245 -0.028261 -0.037848 0.581590 7 C -0.025622 0.724241 -0.047588 -0.006305 -0.000421 0.000131 8 C 0.007144 -0.024088 -0.021571 0.002487 0.000657 0.000348 9 C -0.000144 -0.001080 0.000463 -0.000200 0.000045 -0.000023 10 H 0.000003 -0.000020 -0.000011 0.000014 -0.000002 0.000001 11 H -0.000003 0.000193 -0.000002 0.000006 0.000000 0.000000 12 H -0.000037 0.000966 0.000133 -0.000013 -0.000038 0.000004 13 H 0.000039 -0.006659 0.002559 0.008225 -0.000150 -0.000240 14 H -0.000196 -0.000294 0.000477 -0.000206 -0.000027 0.000055 15 H -0.018136 -0.032652 0.008038 -0.000040 -0.000187 -0.000179 16 H 0.362737 -0.028636 0.005245 -0.000187 -0.000028 -0.000043 17 H 0.362218 -0.032535 -0.000790 -0.000038 -0.000923 0.004823 18 H 0.362961 -0.032778 -0.001075 -0.000049 0.004900 -0.000896 7 8 9 10 11 12 1 C -0.025622 0.007144 -0.000144 0.000003 -0.000003 -0.000037 2 C 0.724241 -0.024088 -0.001080 -0.000020 0.000193 0.000966 3 C -0.047588 -0.021571 0.000463 -0.000011 -0.000002 0.000133 4 H -0.006305 0.002487 -0.000200 0.000014 0.000006 -0.000013 5 H -0.000421 0.000657 0.000045 -0.000002 0.000000 -0.000038 6 H 0.000131 0.000348 -0.000023 0.000001 0.000000 0.000004 7 C 4.913535 0.375029 -0.047110 0.004299 -0.003652 -0.000013 8 C 0.375029 5.019155 0.362091 -0.027626 -0.036650 -0.034819 9 C -0.047110 0.362091 5.085279 0.366131 0.378434 0.375327 10 H 0.004299 -0.027626 0.366131 0.583113 -0.031216 -0.029847 11 H -0.003652 -0.036650 0.378434 -0.031216 0.576870 -0.031778 12 H -0.000013 -0.034819 0.375327 -0.029847 -0.031778 0.571225 13 H -0.038028 0.368283 -0.035933 -0.002450 0.004977 -0.004374 14 H -0.034101 0.369648 -0.044521 -0.002509 -0.004001 0.005453 15 H 0.347440 -0.065683 -0.001643 -0.000103 0.004287 -0.000168 16 H -0.005148 -0.000011 -0.000005 0.000000 0.000002 -0.000001 17 H -0.001412 -0.000212 -0.000004 0.000000 0.000000 0.000001 18 H -0.001458 -0.000128 0.000018 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C 0.000039 -0.000196 -0.018136 0.362737 0.362218 0.362961 2 C -0.006659 -0.000294 -0.032652 -0.028636 -0.032535 -0.032778 3 C 0.002559 0.000477 0.008038 0.005245 -0.000790 -0.001075 4 H 0.008225 -0.000206 -0.000040 -0.000187 -0.000038 -0.000049 5 H -0.000150 -0.000027 -0.000187 -0.000028 -0.000923 0.004900 6 H -0.000240 0.000055 -0.000179 -0.000043 0.004823 -0.000896 7 C -0.038028 -0.034101 0.347440 -0.005148 -0.001412 -0.001458 8 C 0.368283 0.369648 -0.065683 -0.000011 -0.000212 -0.000128 9 C -0.035933 -0.044521 -0.001643 -0.000005 -0.000004 0.000018 10 H -0.002450 -0.002509 -0.000103 0.000000 0.000000 -0.000000 11 H 0.004977 -0.004001 0.004287 0.000002 0.000000 -0.000000 12 H -0.004374 0.005453 -0.000168 -0.000001 0.000001 -0.000005 13 H 0.597312 -0.036627 0.005554 0.000014 -0.000002 0.000002 14 H -0.036627 0.608780 -0.002092 -0.000010 0.000022 -0.000005 15 H 0.005554 -0.002092 0.638595 0.009058 0.000295 0.000280 16 H 0.000014 -0.000010 0.009058 0.562467 -0.027851 -0.027682 17 H -0.000002 0.000022 0.000295 -0.027851 0.588169 -0.039521 18 H 0.000002 -0.000005 0.000280 -0.027682 -0.039521 0.587723 Mulliken charges: 1 1 C -0.505233 2 C 0.186321 3 C -0.512391 4 H 0.153617 5 H 0.150373 6 H 0.151040 7 C -0.153818 8 C -0.294055 9 C -0.437124 10 H 0.140223 11 H 0.142532 12 H 0.147984 13 H 0.137496 14 H 0.140151 15 H 0.107334 16 H 0.150079 17 H 0.147759 18 H 0.147712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059684 2 C 0.186321 3 C -0.057362 7 C -0.046484 8 C -0.016407 9 C -0.006384 APT charges: 1 1 C 0.078456 2 C 0.096487 3 C 0.054699 4 H -0.011365 5 H -0.029913 6 H -0.031430 7 C -0.042733 8 C 0.129908 9 C 0.099896 10 H -0.052818 11 H -0.026984 12 H -0.024098 13 H -0.043468 14 H -0.070133 15 H -0.025209 16 H -0.018699 17 H -0.041471 18 H -0.041124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022838 2 C 0.096487 3 C -0.018009 7 C -0.067942 8 C 0.016307 9 C -0.004004 Electronic spatial extent (au): = 841.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.1791 Z= 0.0257 Tot= 0.2253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6182 YY= -38.8845 ZZ= -40.5420 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7300 YY= 0.4638 ZZ= -1.1938 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9430 YYY= -1.4826 ZZZ= 1.3102 XYY= -0.8584 XXY= 1.2189 XXZ= -1.4003 XZZ= 0.7218 YZZ= 0.8519 YYZ= -0.5718 XYZ= -0.3876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.0878 YYYY= -238.2840 ZZZZ= -99.7967 XXXY= 0.1672 XXXZ= 2.0920 YYYX= -0.7146 YYYZ= 0.1832 ZZZX= 3.1444 ZZZY= 0.8589 XXYY= -177.3169 XXZZ= -151.2948 YYZZ= -58.5265 XXYZ= -0.0839 YYXZ= -0.1809 ZZXY= 1.1138 N-N= 2.339805053254D+02 E-N=-1.012470404291D+03 KE= 2.334299055552D+02 Exact polarizability: 86.626 3.789 61.556 4.651 1.366 49.514 Approx polarizability: 112.209 9.658 84.538 9.490 3.330 69.717 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3152 -0.0005 0.0005 0.0005 1.8149 4.9277 Low frequencies --- 54.1625 137.2930 157.8375 Diagonal vibrational polarizability: 1.4851654 0.8949774 3.6214949 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 54.1622 137.2927 157.8372 Red. masses -- 2.2111 1.4930 1.2660 Frc consts -- 0.0038 0.0166 0.0186 IR Inten -- 0.1069 0.8131 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.06 0.02 -0.08 -0.05 -0.02 0.08 2 6 -0.02 -0.02 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.02 3 6 -0.11 -0.02 0.12 -0.03 -0.01 0.04 0.01 0.01 -0.04 4 1 -0.12 -0.05 0.07 -0.13 -0.06 0.49 -0.06 -0.02 0.35 5 1 -0.23 -0.07 0.18 0.40 -0.08 -0.14 0.40 -0.05 -0.20 6 1 -0.04 0.07 0.23 -0.38 0.13 -0.27 -0.30 0.09 -0.32 7 6 0.01 -0.06 -0.11 0.01 -0.05 0.09 -0.00 0.02 -0.07 8 6 -0.01 -0.09 -0.12 0.02 -0.05 -0.00 -0.01 0.03 -0.02 9 6 0.11 0.14 0.10 -0.07 0.08 -0.06 0.06 -0.04 0.03 10 1 0.09 0.10 0.10 -0.05 0.07 -0.21 0.04 -0.04 0.13 11 1 0.11 0.13 0.38 -0.09 0.08 0.05 0.07 -0.04 -0.02 12 1 0.24 0.38 0.01 -0.17 0.19 -0.05 0.13 -0.09 0.02 13 1 0.01 -0.08 -0.37 0.04 -0.05 -0.09 -0.02 0.03 0.02 14 1 -0.13 -0.30 -0.02 0.09 -0.12 -0.01 -0.05 0.06 -0.01 15 1 0.06 -0.05 -0.18 0.02 -0.05 0.10 -0.01 0.03 -0.09 16 1 0.07 0.02 -0.10 0.10 0.02 -0.09 -0.00 0.01 -0.20 17 1 0.04 0.11 0.06 -0.02 0.08 -0.16 0.14 0.13 0.34 18 1 -0.06 -0.03 0.03 0.16 0.01 -0.12 -0.31 -0.21 0.23 4 5 6 A A A Frequencies -- 212.6058 218.0345 312.1791 Red. masses -- 1.2031 1.1683 1.9408 Frc consts -- 0.0320 0.0327 0.1114 IR Inten -- 0.0845 0.0310 0.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.03 0.03 0.02 -0.07 -0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.09 0.04 3 6 0.01 0.01 0.03 -0.07 -0.01 -0.01 0.15 0.07 0.04 4 1 -0.02 0.00 0.23 -0.09 -0.04 0.02 0.21 0.15 0.05 5 1 0.19 -0.04 -0.04 -0.04 0.00 -0.03 0.18 0.01 0.04 6 1 -0.13 0.06 -0.10 -0.10 0.02 -0.03 0.18 -0.02 0.04 7 6 -0.00 0.04 -0.05 0.00 -0.05 -0.02 0.01 0.06 0.06 8 6 -0.01 0.02 -0.04 0.03 0.00 0.01 -0.07 -0.13 -0.09 9 6 0.06 -0.04 0.01 0.01 0.04 -0.00 -0.03 -0.03 0.01 10 1 0.01 -0.13 0.05 0.18 0.46 0.30 0.07 0.25 0.23 11 1 0.16 -0.06 0.04 -0.40 0.12 -0.35 -0.31 0.03 -0.12 12 1 0.10 0.01 -0.01 0.23 -0.43 0.04 0.19 -0.25 -0.00 13 1 -0.04 0.02 -0.05 0.10 -0.01 0.06 -0.18 -0.10 -0.34 14 1 -0.04 0.01 -0.03 0.00 0.09 -0.00 -0.05 -0.41 -0.04 15 1 -0.01 0.04 -0.06 0.00 -0.05 -0.03 0.10 0.04 0.13 16 1 -0.19 -0.05 0.51 0.07 0.01 0.15 -0.17 0.02 -0.15 17 1 -0.24 -0.38 -0.30 -0.02 -0.01 -0.04 -0.06 -0.03 -0.04 18 1 0.26 0.32 -0.15 0.08 0.16 -0.01 -0.04 -0.17 -0.04 7 8 9 A A A Frequencies -- 360.7419 411.2174 484.2042 Red. masses -- 2.4282 2.3473 2.2279 Frc consts -- 0.1862 0.2339 0.3078 IR Inten -- 0.9083 1.8599 0.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.07 0.03 0.12 -0.02 0.03 -0.06 0.01 2 6 -0.00 -0.02 -0.13 -0.13 -0.07 0.20 0.02 0.00 0.21 3 6 0.15 -0.08 0.04 0.06 -0.10 -0.02 -0.00 0.05 -0.03 4 1 0.25 0.08 0.18 0.20 0.06 -0.14 -0.02 -0.01 -0.22 5 1 0.23 -0.32 0.05 0.15 0.01 -0.08 0.05 0.40 -0.12 6 1 0.18 -0.09 0.07 0.11 -0.43 -0.11 -0.06 -0.17 -0.19 7 6 -0.02 -0.02 -0.13 -0.10 -0.01 0.02 0.09 0.02 -0.19 8 6 -0.10 -0.04 0.04 -0.04 0.07 -0.09 -0.02 -0.05 0.05 9 6 -0.14 0.01 0.05 0.08 -0.02 -0.02 -0.10 0.01 0.04 10 1 -0.11 0.04 -0.05 -0.00 -0.12 0.14 -0.03 0.09 -0.10 11 1 -0.19 0.02 0.11 0.21 -0.04 -0.03 -0.20 0.03 0.10 12 1 -0.20 0.08 0.05 0.21 -0.04 -0.05 -0.19 0.07 0.06 13 1 -0.07 -0.04 0.06 -0.00 0.06 -0.06 -0.04 -0.04 0.12 14 1 -0.17 0.01 0.05 -0.04 0.07 -0.09 -0.10 0.05 0.06 15 1 0.02 -0.02 -0.19 -0.15 -0.01 -0.02 0.21 0.04 -0.55 16 1 0.27 0.05 0.28 0.30 0.07 -0.16 -0.04 -0.03 -0.07 17 1 0.12 0.10 0.11 -0.14 0.46 -0.11 -0.06 -0.02 -0.09 18 1 -0.03 0.42 0.09 0.17 0.08 -0.08 0.19 -0.20 -0.05 10 11 12 A A A Frequencies -- 513.6358 757.0303 830.9889 Red. masses -- 2.6879 1.6538 1.6313 Frc consts -- 0.4178 0.5584 0.6637 IR Inten -- 2.1423 3.1818 0.5918 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.03 0.09 -0.07 0.02 0.06 -0.06 0.01 2 6 0.12 -0.08 0.01 -0.01 -0.00 -0.00 -0.05 -0.03 -0.01 3 6 -0.05 -0.05 -0.01 0.03 0.13 0.01 0.02 0.14 0.01 4 1 -0.22 -0.28 -0.04 0.05 0.17 0.05 0.11 0.27 0.04 5 1 -0.14 0.08 0.00 0.02 0.08 0.03 0.05 0.07 0.01 6 1 -0.12 0.13 -0.00 0.04 0.17 0.04 0.06 0.08 0.02 7 6 -0.01 0.18 0.03 -0.04 -0.10 0.00 -0.05 -0.12 -0.04 8 6 -0.15 0.10 -0.08 -0.08 -0.01 -0.09 0.01 0.06 0.03 9 6 -0.06 -0.02 0.02 -0.03 -0.01 -0.01 0.01 0.04 0.02 10 1 -0.11 -0.05 0.20 -0.08 0.00 0.23 -0.10 -0.19 -0.05 11 1 0.01 -0.03 -0.07 -0.05 -0.01 0.27 0.27 0.00 -0.39 12 1 0.07 -0.11 0.01 0.29 0.17 -0.15 -0.27 -0.26 0.18 13 1 -0.40 0.14 -0.32 0.11 -0.06 0.41 0.17 0.05 -0.40 14 1 -0.12 -0.23 -0.02 -0.01 0.50 -0.22 -0.22 -0.26 0.18 15 1 -0.16 0.18 0.08 -0.03 -0.12 0.23 -0.13 -0.12 0.02 16 1 0.26 -0.12 0.04 0.07 -0.06 -0.03 0.10 -0.07 0.01 17 1 0.19 -0.05 0.04 0.06 -0.07 -0.01 0.05 -0.05 0.00 18 1 0.18 -0.06 0.03 0.13 -0.13 0.00 0.07 -0.06 0.01 13 14 15 A A A Frequencies -- 868.2145 925.1089 975.0408 Red. masses -- 1.2965 1.9558 1.4371 Frc consts -- 0.5758 0.9862 0.8050 IR Inten -- 8.8553 2.7078 0.1855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.04 -0.08 0.01 0.12 0.02 0.02 2 6 0.01 0.01 0.04 -0.07 -0.03 -0.01 -0.03 0.08 -0.00 3 6 0.00 -0.03 -0.03 0.01 0.07 0.01 -0.11 -0.05 -0.02 4 1 -0.04 -0.08 0.07 0.04 0.12 0.02 0.21 0.39 0.07 5 1 -0.07 -0.17 0.03 0.02 0.04 0.01 0.10 -0.38 -0.05 6 1 0.02 0.13 0.07 0.02 0.05 0.01 0.08 -0.39 0.03 7 6 0.05 0.02 -0.13 -0.11 0.09 -0.02 -0.00 0.02 0.00 8 6 0.02 -0.00 -0.01 -0.02 -0.08 0.10 -0.01 -0.00 0.01 9 6 -0.01 -0.01 0.03 0.15 -0.03 -0.07 0.02 -0.00 -0.01 10 1 0.04 0.02 -0.12 0.41 0.29 -0.47 0.05 0.03 -0.05 11 1 -0.07 0.00 -0.02 -0.24 0.04 0.07 -0.02 0.01 0.00 12 1 -0.16 -0.02 0.08 -0.06 0.17 -0.06 -0.01 0.02 -0.01 13 1 0.02 -0.00 -0.00 -0.25 -0.05 0.18 -0.03 -0.00 0.02 14 1 -0.16 0.07 0.04 -0.08 -0.09 0.12 -0.03 -0.01 0.02 15 1 -0.12 -0.04 0.81 -0.23 0.10 0.03 0.02 0.02 0.01 16 1 -0.02 0.04 -0.14 0.30 -0.16 0.05 -0.35 0.16 -0.06 17 1 -0.19 0.14 -0.11 0.01 0.09 0.02 0.17 -0.34 -0.02 18 1 0.19 -0.13 -0.05 0.03 0.08 -0.01 0.15 -0.33 0.05 16 17 18 A A A Frequencies -- 1025.4624 1033.6550 1092.9512 Red. masses -- 1.8391 1.3812 1.6790 Frc consts -- 1.1395 0.8695 1.1817 IR Inten -- 0.5125 1.8137 8.0410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 0.01 -0.02 -0.09 -0.02 -0.09 -0.01 2 6 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 0.04 0.02 3 6 -0.04 0.05 -0.07 -0.04 0.01 0.09 -0.05 -0.01 -0.03 4 1 0.10 0.27 0.16 0.09 0.13 -0.16 0.07 0.17 0.05 5 1 -0.05 -0.34 0.02 0.17 0.32 -0.06 0.01 -0.20 -0.02 6 1 0.11 0.12 0.12 -0.09 -0.40 -0.15 0.05 -0.11 0.04 7 6 -0.02 0.06 0.01 0.00 0.03 -0.05 0.05 0.06 -0.05 8 6 0.17 0.03 -0.06 0.08 0.02 -0.04 -0.03 -0.07 0.12 9 6 -0.09 -0.08 0.08 -0.04 -0.04 0.04 -0.03 0.08 -0.09 10 1 -0.03 0.04 0.10 -0.01 0.02 0.04 -0.25 -0.16 0.33 11 1 -0.22 -0.06 0.25 -0.12 -0.03 0.12 0.35 0.01 -0.10 12 1 -0.03 0.04 0.04 -0.03 0.02 0.02 0.34 -0.06 -0.17 13 1 0.08 0.05 -0.13 0.05 0.02 -0.07 0.09 -0.09 0.03 14 1 0.41 -0.13 -0.12 0.15 -0.03 -0.06 0.16 -0.09 0.05 15 1 -0.13 0.10 -0.25 -0.16 0.01 0.41 0.24 0.03 0.18 16 1 0.25 -0.12 -0.06 0.08 -0.07 0.17 0.35 -0.19 0.06 17 1 -0.19 0.23 -0.07 0.27 -0.15 0.16 -0.04 0.17 0.04 18 1 0.18 -0.01 -0.05 -0.33 0.24 0.04 -0.04 0.18 -0.03 19 20 21 A A A Frequencies -- 1104.5378 1119.2036 1154.1125 Red. masses -- 1.5686 1.6365 2.0013 Frc consts -- 1.1275 1.2078 1.5706 IR Inten -- 2.8611 0.1844 6.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.01 0.03 0.00 -0.11 -0.09 -0.03 -0.03 2 6 0.01 -0.08 0.04 -0.04 0.00 0.16 0.09 -0.04 0.02 3 6 0.03 0.04 -0.01 0.03 -0.00 -0.11 -0.08 0.05 -0.02 4 1 -0.01 -0.01 0.04 -0.06 -0.06 0.23 0.15 0.36 0.07 5 1 -0.03 -0.00 0.02 -0.20 -0.37 0.07 0.11 -0.24 -0.04 6 1 0.04 0.15 0.04 0.13 0.38 0.18 0.10 -0.20 0.07 7 6 0.01 -0.07 -0.07 -0.01 0.01 -0.01 0.16 -0.10 0.05 8 6 0.01 0.06 0.12 -0.00 -0.01 -0.03 -0.08 0.12 -0.03 9 6 -0.03 -0.02 -0.08 0.01 -0.00 0.02 0.03 -0.03 -0.01 10 1 -0.04 0.07 0.21 0.03 -0.00 -0.07 0.13 0.10 -0.12 11 1 -0.03 -0.03 0.22 -0.02 0.00 -0.04 -0.17 0.00 0.07 12 1 0.33 0.14 -0.23 -0.09 -0.02 0.06 -0.07 0.09 -0.00 13 1 -0.35 0.12 -0.13 0.08 -0.02 0.02 -0.47 0.18 -0.01 14 1 0.31 -0.31 0.08 -0.06 0.07 -0.02 -0.24 0.03 0.05 15 1 -0.40 -0.05 0.05 0.05 0.01 -0.02 0.19 -0.10 0.00 16 1 -0.27 0.15 -0.02 -0.04 -0.02 0.24 0.19 -0.11 0.05 17 1 0.05 -0.13 -0.01 0.36 -0.22 0.19 -0.09 0.20 0.04 18 1 -0.05 -0.09 0.03 -0.40 0.19 0.07 -0.13 0.23 -0.04 22 23 24 A A A Frequencies -- 1244.2668 1306.3957 1354.2648 Red. masses -- 2.4222 1.2209 1.3873 Frc consts -- 2.2094 1.2276 1.4990 IR Inten -- 3.8870 1.7612 9.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 0.01 -0.01 0.00 -0.00 0.02 0.01 2 6 -0.14 0.23 -0.01 -0.04 0.06 -0.00 0.00 -0.07 -0.00 3 6 0.05 -0.08 0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 4 1 -0.15 -0.36 -0.06 -0.06 -0.11 -0.03 0.07 0.11 0.02 5 1 -0.11 0.04 0.05 -0.00 -0.04 0.02 -0.00 0.10 -0.02 6 1 -0.08 0.04 -0.08 -0.00 -0.03 -0.03 -0.01 0.09 0.03 7 6 -0.00 -0.11 -0.01 0.02 -0.05 -0.02 -0.01 0.01 -0.03 8 6 0.02 0.13 0.04 -0.02 -0.02 -0.03 -0.14 0.05 0.04 9 6 -0.01 -0.08 -0.03 0.03 0.07 0.06 0.04 -0.04 0.03 10 1 0.10 0.15 0.03 -0.04 -0.11 -0.08 0.14 0.08 -0.15 11 1 -0.20 -0.05 0.24 0.09 0.06 -0.22 -0.10 -0.00 -0.07 12 1 0.08 0.17 -0.12 -0.18 -0.14 0.17 -0.08 0.11 0.03 13 1 -0.08 0.16 -0.28 -0.57 0.05 0.25 0.42 -0.02 -0.23 14 1 -0.06 -0.13 0.12 0.57 -0.02 -0.25 0.61 -0.05 -0.22 15 1 0.46 -0.14 0.08 -0.09 -0.04 0.02 0.42 -0.04 0.10 16 1 0.27 -0.14 0.04 0.07 -0.03 0.01 -0.05 0.03 -0.02 17 1 0.09 -0.06 0.05 0.02 -0.02 0.01 -0.03 -0.01 -0.03 18 1 0.11 -0.06 -0.02 0.04 -0.03 -0.01 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1409.2304 1434.6988 1440.7561 Red. masses -- 1.3735 1.2319 1.3272 Frc consts -- 1.6071 1.4940 1.6232 IR Inten -- 1.1697 0.8214 5.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.04 0.03 -0.01 -0.08 0.08 -0.01 2 6 -0.06 -0.12 -0.02 0.01 -0.01 0.00 0.00 -0.07 -0.00 3 6 0.00 -0.01 0.00 0.01 0.04 0.01 0.02 0.08 0.01 4 1 0.11 0.15 0.03 -0.10 -0.12 -0.03 -0.15 -0.16 -0.03 5 1 0.01 0.19 -0.03 -0.02 -0.18 0.05 -0.07 -0.26 0.10 6 1 -0.02 0.19 0.06 0.00 -0.16 -0.08 -0.01 -0.25 -0.15 7 6 -0.05 0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 8 6 0.09 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 9 6 -0.03 0.02 0.00 -0.09 -0.03 0.08 0.04 0.01 -0.04 10 1 -0.03 0.02 0.01 0.19 0.25 -0.41 -0.09 -0.11 0.22 11 1 0.12 -0.01 -0.02 0.36 -0.08 -0.35 -0.17 0.04 0.19 12 1 0.06 -0.03 -0.01 0.45 0.18 -0.15 -0.23 -0.09 0.07 13 1 -0.41 0.07 0.19 -0.00 0.00 -0.02 0.02 -0.01 -0.03 14 1 -0.13 -0.08 0.08 -0.02 0.03 -0.00 -0.00 0.02 0.00 15 1 0.72 -0.04 0.15 -0.00 -0.00 0.00 0.17 0.01 0.03 16 1 -0.06 0.05 -0.01 0.16 -0.04 0.03 0.37 -0.07 0.07 17 1 -0.04 -0.09 -0.10 0.11 -0.13 0.09 0.22 -0.33 0.17 18 1 -0.08 -0.11 0.06 0.13 -0.12 -0.06 0.28 -0.31 -0.12 28 29 30 A A A Frequencies -- 1450.5265 1502.4332 1508.9829 Red. masses -- 1.2511 1.0472 1.0660 Frc consts -- 1.5509 1.3928 1.4302 IR Inten -- 0.5170 0.5177 1.1272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.01 0.01 0.00 -0.05 0.01 0.01 -0.01 2 6 0.02 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.03 -0.11 -0.01 -0.00 -0.00 0.04 -0.03 0.01 -0.00 4 1 0.24 0.28 0.06 0.09 0.04 -0.42 -0.13 -0.15 -0.08 5 1 0.12 0.40 -0.16 0.14 -0.24 0.00 0.36 0.03 -0.17 6 1 0.04 0.38 0.25 -0.20 0.23 -0.08 0.25 0.03 0.28 7 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 6 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.04 0.04 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 1 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.04 0.05 -0.07 11 1 0.01 0.00 -0.03 -0.02 0.00 -0.03 0.08 -0.02 0.16 12 1 0.03 0.00 -0.01 -0.01 0.04 -0.01 0.01 -0.17 0.04 13 1 0.01 -0.01 0.08 0.04 -0.00 0.07 -0.17 0.02 -0.47 14 1 -0.02 -0.06 0.01 -0.00 -0.08 0.01 0.03 0.49 -0.09 15 1 -0.18 0.01 -0.03 -0.00 0.00 0.00 0.02 -0.00 -0.01 16 1 0.32 -0.08 0.06 -0.12 -0.04 0.55 0.07 -0.02 0.11 17 1 0.21 -0.21 0.21 -0.01 0.38 0.07 -0.08 -0.01 -0.10 18 1 0.28 -0.19 -0.13 0.01 -0.38 0.01 -0.11 -0.15 0.07 31 32 33 A A A Frequencies -- 1520.6368 1521.5282 1527.4640 Red. masses -- 1.0436 1.0486 1.0461 Frc consts -- 1.4218 1.4303 1.4380 IR Inten -- 10.6222 6.1234 6.3604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 2 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.01 -0.00 0.00 3 6 0.02 -0.00 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.00 4 1 -0.03 0.04 0.53 0.17 0.16 -0.19 -0.08 -0.09 0.00 5 1 -0.32 0.30 0.07 -0.13 -0.11 0.09 0.14 0.01 -0.07 6 1 0.11 -0.29 -0.04 -0.26 0.16 -0.19 0.13 -0.03 0.12 7 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 8 6 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.01 -0.02 9 6 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 10 1 0.01 0.01 -0.06 0.04 0.06 -0.10 0.18 0.47 0.40 11 1 0.03 -0.00 0.08 0.11 -0.02 0.20 0.42 -0.10 -0.03 12 1 0.03 -0.10 0.02 0.02 -0.23 0.04 -0.41 0.20 0.06 13 1 -0.05 0.01 -0.08 -0.13 0.02 -0.26 -0.00 -0.02 0.10 14 1 0.01 0.09 -0.02 0.02 0.28 -0.06 0.02 -0.07 -0.01 15 1 0.02 -0.00 0.02 0.06 -0.01 -0.00 0.02 -0.01 0.01 16 1 -0.18 -0.01 0.37 -0.23 0.06 -0.19 -0.13 0.02 -0.01 17 1 0.06 0.34 0.16 0.23 0.07 0.29 0.09 0.10 0.13 18 1 0.13 -0.20 -0.05 0.31 0.30 -0.17 0.14 0.09 -0.07 34 35 36 A A A Frequencies -- 1529.4325 1537.9628 1755.4416 Red. masses -- 1.0717 1.0729 6.3044 Frc consts -- 1.4770 1.4952 11.4464 IR Inten -- 0.3718 4.6094 1.5274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.04 0.00 -0.01 2 6 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.46 0.17 0.10 3 6 -0.03 0.03 -0.00 0.01 -0.01 0.00 -0.04 -0.04 -0.01 4 1 -0.18 -0.21 -0.04 0.07 0.09 0.03 0.13 0.20 0.04 5 1 0.33 -0.01 -0.14 -0.12 0.03 0.05 -0.15 -0.15 0.07 6 1 0.26 -0.05 0.25 -0.08 0.03 -0.08 -0.10 -0.13 -0.14 7 6 -0.04 -0.00 -0.01 0.00 0.01 0.01 -0.45 -0.11 -0.10 8 6 0.02 0.02 -0.00 0.03 -0.04 0.03 0.07 -0.00 0.01 9 6 0.02 0.01 0.02 0.03 -0.03 0.02 0.01 -0.00 0.00 10 1 -0.12 -0.28 -0.09 -0.10 -0.13 0.29 -0.00 -0.02 0.02 11 1 -0.29 0.06 -0.13 -0.21 0.04 -0.50 -0.02 0.01 0.00 12 1 0.16 0.08 -0.06 -0.09 0.56 -0.09 -0.03 0.00 0.01 13 1 0.03 0.01 0.10 -0.17 0.01 -0.28 -0.20 0.04 -0.01 14 1 -0.01 -0.14 0.04 -0.04 0.33 -0.03 0.14 -0.06 -0.01 15 1 0.13 -0.02 0.03 -0.01 0.01 -0.01 0.34 -0.23 0.06 16 1 -0.26 0.06 -0.05 -0.01 0.00 0.00 0.19 -0.06 0.03 17 1 0.19 0.18 0.28 0.02 -0.00 0.02 -0.15 0.05 -0.13 18 1 0.28 0.20 -0.15 0.02 -0.00 -0.01 -0.19 0.03 0.06 37 38 39 A A A Frequencies -- 3016.6423 3021.4746 3029.9900 Red. masses -- 1.0709 1.0392 1.0417 Frc consts -- 5.7416 5.5899 5.6349 IR Inten -- 38.3612 28.6387 53.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.01 -0.02 0.01 -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 0.02 0.01 0.00 -0.04 -0.03 -0.01 4 1 -0.03 0.02 -0.00 0.09 -0.06 0.01 -0.23 0.16 -0.03 5 1 0.02 0.01 0.05 -0.10 -0.04 -0.24 0.23 0.09 0.56 6 1 0.04 0.01 -0.04 -0.18 -0.07 0.18 0.42 0.17 -0.42 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.02 0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.01 9 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.04 0.03 -0.01 0.01 -0.00 0.00 0.02 -0.01 0.01 11 1 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 12 1 -0.02 -0.02 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 13 1 -0.04 -0.22 -0.03 -0.00 0.00 -0.00 -0.00 -0.03 0.00 14 1 0.34 0.20 0.88 0.01 0.00 0.02 -0.03 -0.02 -0.07 15 1 -0.00 -0.03 -0.00 0.00 0.01 0.00 0.00 0.03 0.00 16 1 -0.00 -0.00 -0.00 -0.10 -0.32 -0.04 -0.04 -0.14 -0.02 17 1 0.00 0.00 -0.00 0.43 0.13 -0.41 0.18 0.05 -0.17 18 1 0.00 0.00 0.01 0.23 0.06 0.56 0.10 0.03 0.23 40 41 42 A A A Frequencies -- 3044.2306 3064.6121 3069.4668 Red. masses -- 1.0350 1.0999 1.0994 Frc consts -- 5.6510 6.0861 6.1027 IR Inten -- 34.2537 10.2721 47.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 0.01 -0.08 0.01 0.00 -0.03 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.02 0.01 -0.08 4 1 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 5 1 -0.01 -0.00 -0.02 -0.11 -0.04 -0.24 0.27 0.11 0.59 6 1 -0.02 -0.01 0.02 0.18 0.07 -0.17 -0.46 -0.18 0.42 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.04 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.49 -0.28 0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.00 11 1 0.10 0.61 0.03 0.00 0.00 -0.00 -0.00 -0.01 -0.00 12 1 -0.16 -0.13 -0.49 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 17 1 -0.01 -0.00 0.01 -0.48 -0.15 0.42 -0.19 -0.06 0.17 18 1 -0.01 -0.00 -0.02 0.27 0.07 0.59 0.11 0.03 0.24 43 44 45 A A A Frequencies -- 3085.3250 3110.7446 3116.8464 Red. masses -- 1.0908 1.1002 1.0996 Frc consts -- 6.1181 6.2727 6.2941 IR Inten -- 6.3685 26.8974 34.4462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.07 -0.05 0.01 0.05 -0.04 0.01 -0.01 0.00 -0.00 5 1 0.02 0.01 0.05 0.01 0.01 0.03 0.01 0.00 0.01 6 1 0.03 0.02 -0.04 0.02 0.01 -0.02 0.00 0.00 -0.00 7 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 8 6 -0.01 -0.07 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 9 6 -0.00 0.03 0.01 0.03 -0.08 0.00 -0.05 -0.00 -0.06 10 1 0.14 -0.07 0.04 -0.54 0.29 -0.12 0.39 -0.22 0.08 11 1 -0.05 -0.29 -0.01 0.12 0.63 0.03 0.01 0.11 -0.01 12 1 -0.06 -0.04 -0.17 0.03 -0.00 0.07 0.19 0.15 0.60 13 1 0.13 0.87 0.04 0.04 0.27 0.01 0.00 0.00 -0.00 14 1 0.06 0.02 0.16 0.01 0.00 0.03 0.02 0.01 0.06 15 1 -0.01 -0.16 -0.01 -0.03 -0.31 -0.03 -0.04 -0.43 -0.04 16 1 -0.00 -0.01 -0.00 0.02 0.06 0.01 0.10 0.35 0.05 17 1 0.01 0.00 -0.01 0.02 0.00 -0.02 0.07 0.02 -0.07 18 1 0.00 0.00 0.01 0.01 0.00 0.02 0.04 0.00 0.10 46 47 48 A A A Frequencies -- 3118.9371 3125.8075 3143.7284 Red. masses -- 1.1001 1.0910 1.0946 Frc consts -- 6.3050 6.2806 6.3740 IR Inten -- 6.0470 77.9777 33.8235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.08 0.04 -0.01 4 1 -0.05 0.03 -0.01 0.08 -0.06 0.01 0.75 -0.55 0.10 5 1 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.06 0.04 0.18 6 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.12 0.06 -0.14 7 6 0.00 0.02 0.00 -0.01 -0.06 -0.01 0.00 0.01 0.00 8 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 9 6 0.03 0.02 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.15 0.09 -0.03 -0.01 0.00 -0.00 0.01 -0.01 0.00 11 1 -0.04 -0.25 -0.00 0.03 0.18 0.00 -0.01 -0.05 -0.00 12 1 -0.14 -0.11 -0.44 0.05 0.03 0.15 -0.01 -0.01 -0.02 13 1 -0.03 -0.17 -0.01 0.03 0.21 0.01 -0.02 -0.15 -0.01 14 1 -0.03 -0.02 -0.09 0.03 0.01 0.08 -0.01 -0.00 -0.02 15 1 -0.02 -0.28 -0.02 0.06 0.77 0.07 -0.00 -0.06 -0.00 16 1 0.19 0.66 0.09 0.13 0.47 0.06 -0.00 -0.01 -0.00 17 1 0.13 0.03 -0.13 0.08 0.02 -0.08 0.00 -0.00 -0.00 18 1 0.07 0.01 0.18 0.04 0.01 0.11 0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 278.613581 977.094516 1136.501888 X 1.000000 0.000182 -0.000476 Y -0.000184 0.999997 -0.002533 Z 0.000476 0.002533 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31087 0.08864 0.07621 Rotational constants (GHZ): 6.47758 1.84705 1.58798 Zero-point vibrational energy 435082.1 (Joules/Mol) 103.98711 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.93 197.53 227.09 305.89 313.70 (Kelvin) 449.16 519.03 591.65 696.66 739.01 1089.20 1195.61 1249.17 1331.03 1402.87 1475.41 1487.20 1572.51 1589.18 1610.28 1660.51 1790.22 1879.61 1948.49 2027.57 2064.21 2072.93 2086.98 2161.67 2171.09 2187.86 2189.14 2197.68 2200.51 2212.79 2525.69 4340.28 4347.23 4359.48 4379.97 4409.29 4416.28 4439.09 4475.67 4484.45 4487.45 4497.34 4523.12 Zero-point correction= 0.165714 (Hartree/Particle) Thermal correction to Energy= 0.173810 Thermal correction to Enthalpy= 0.174755 Thermal correction to Gibbs Free Energy= 0.133580 Sum of electronic and zero-point Energies= -235.691196 Sum of electronic and thermal Energies= -235.683099 Sum of electronic and thermal Enthalpies= -235.682155 Sum of electronic and thermal Free Energies= -235.723330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.068 28.377 86.659 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.228 Vibrational 107.290 22.415 20.229 Vibration 1 0.596 1.976 4.659 Vibration 2 0.614 1.916 2.841 Vibration 3 0.621 1.894 2.576 Vibration 4 0.644 1.822 2.021 Vibration 5 0.646 1.814 1.975 Vibration 6 0.701 1.650 1.351 Vibration 7 0.735 1.553 1.119 Vibration 8 0.775 1.446 0.922 Vibration 9 0.840 1.285 0.699 Vibration 10 0.869 1.220 0.625 Q Log10(Q) Ln(Q) Total Bot 0.360892D-61 -61.442622 -141.476866 Total V=0 0.603205D+15 14.780465 34.033278 Vib (Bot) 0.597967D-74 -74.223323 -170.905517 Vib (Bot) 1 0.381513D+01 0.581510 1.338976 Vib (Bot) 2 0.148211D+01 0.170880 0.393465 Vib (Bot) 3 0.128169D+01 0.107784 0.248182 Vib (Bot) 4 0.933217D+00 -0.030017 -0.069117 Vib (Bot) 5 0.907956D+00 -0.041935 -0.096559 Vib (Bot) 6 0.604951D+00 -0.218280 -0.502609 Vib (Bot) 7 0.507842D+00 -0.294272 -0.677585 Vib (Bot) 8 0.429847D+00 -0.366686 -0.844325 Vib (Bot) 9 0.344157D+00 -0.463244 -1.066658 Vib (Bot) 10 0.316087D+00 -0.500194 -1.151739 Vib (V=0) 0.999456D+02 1.999764 4.604627 Vib (V=0) 1 0.434776D+01 0.638265 1.469661 Vib (V=0) 2 0.206417D+01 0.314746 0.724730 Vib (V=0) 3 0.187577D+01 0.273179 0.629018 Vib (V=0) 4 0.155872D+01 0.192769 0.443867 Vib (V=0) 5 0.153653D+01 0.186540 0.429524 Vib (V=0) 6 0.128483D+01 0.108847 0.250630 Vib (V=0) 7 0.121267D+01 0.083744 0.192827 Vib (V=0) 8 0.115937D+01 0.064222 0.147877 Vib (V=0) 9 0.110700D+01 0.044146 0.101650 Vib (V=0) 10 0.109153D+01 0.038037 0.087583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.199113D+06 5.299100 12.201629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000454 0.000002072 0.000000113 2 6 -0.000015128 -0.000001557 0.000003054 3 6 -0.000002440 0.000002473 0.000006548 4 1 0.000001716 0.000000020 -0.000001609 5 1 0.000002124 -0.000001188 0.000002771 6 1 0.000001671 -0.000000756 0.000000778 7 6 -0.000007076 -0.000000954 -0.000015709 8 6 0.000020796 0.000011544 0.000004838 9 6 -0.000007118 -0.000007878 0.000001062 10 1 -0.000000171 0.000000385 -0.000002451 11 1 -0.000002057 -0.000001752 0.000001006 12 1 0.000001472 0.000003594 0.000000508 13 1 0.000000767 0.000002002 -0.000000908 14 1 0.000001185 -0.000005876 0.000001802 15 1 0.000003855 -0.000000663 -0.000001806 16 1 0.000001859 -0.000000256 0.000000055 17 1 -0.000000664 -0.000001059 0.000000206 18 1 -0.000000337 -0.000000152 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020796 RMS 0.000005132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025187 RMS 0.000004973 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 --- 0.00120 0.00163 0.00262 0.00279 0.01412 Eigenvalues --- 0.01944 0.02740 0.04105 0.04523 0.04762 Eigenvalues --- 0.04794 0.05850 0.05948 0.06112 0.06261 Eigenvalues --- 0.07937 0.10694 0.12388 0.12512 0.12682 Eigenvalues --- 0.13133 0.13778 0.14042 0.14737 0.14765 Eigenvalues --- 0.14930 0.16456 0.17338 0.20046 0.21312 Eigenvalues --- 0.25667 0.28566 0.30953 0.31731 0.32305 Eigenvalues --- 0.32707 0.32841 0.33155 0.33569 0.33738 Eigenvalues --- 0.33764 0.33933 0.34566 0.34590 0.34677 Eigenvalues --- 0.34921 0.36897 0.63291 Angle between quadratic step and forces= 82.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048280 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 -0.00000 0.00000 -0.00001 -0.00001 2.85549 R2 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R3 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07761 R4 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 R5 2.85287 0.00001 0.00000 0.00002 0.00002 2.85290 R6 2.53614 -0.00002 0.00000 -0.00002 -0.00002 2.53612 R7 2.06429 -0.00000 0.00000 -0.00001 -0.00001 2.06428 R8 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 R9 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 R10 2.84545 0.00000 0.00000 0.00002 0.00002 2.84546 R11 2.06452 -0.00000 0.00000 -0.00001 -0.00001 2.06451 R12 2.90855 0.00001 0.00000 0.00005 0.00005 2.90860 R13 2.06964 0.00000 0.00000 -0.00001 -0.00001 2.06963 R14 2.08008 -0.00000 0.00000 -0.00002 -0.00002 2.08006 R15 2.07164 -0.00000 0.00000 -0.00001 -0.00001 2.07164 R16 2.07255 0.00000 0.00000 0.00000 0.00000 2.07256 R17 2.07071 -0.00000 0.00000 -0.00001 -0.00001 2.07070 A1 1.95374 0.00000 0.00000 0.00000 0.00000 1.95374 A2 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A3 1.93992 0.00000 0.00000 0.00000 0.00000 1.93993 A4 1.88495 -0.00000 0.00000 0.00000 0.00000 1.88495 A5 1.88529 -0.00000 0.00000 -0.00001 -0.00001 1.88529 A6 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A7 1.99460 0.00001 0.00000 0.00001 0.00001 1.99461 A8 2.10692 0.00001 0.00000 0.00003 0.00003 2.10695 A9 2.18166 -0.00002 0.00000 -0.00004 -0.00004 2.18162 A10 1.97941 0.00000 0.00000 0.00002 0.00002 1.97943 A11 1.93037 0.00000 0.00000 0.00001 0.00001 1.93038 A12 1.93159 0.00000 0.00000 0.00002 0.00002 1.93161 A13 1.88144 -0.00000 0.00000 -0.00004 -0.00004 1.88141 A14 1.88070 -0.00000 0.00000 -0.00001 -0.00001 1.88069 A15 1.85511 -0.00000 0.00000 -0.00001 -0.00001 1.85510 A16 2.25120 -0.00003 0.00000 -0.00011 -0.00011 2.25109 A17 2.04240 0.00001 0.00000 0.00003 0.00003 2.04243 A18 1.98948 0.00002 0.00000 0.00008 0.00008 1.98957 A19 1.96246 -0.00001 0.00000 -0.00003 -0.00003 1.96243 A20 1.94302 0.00000 0.00000 0.00000 0.00000 1.94302 A21 1.90074 0.00000 0.00000 0.00004 0.00004 1.90078 A22 1.90904 0.00000 0.00000 0.00001 0.00001 1.90905 A23 1.89366 -0.00000 0.00000 -0.00002 -0.00002 1.89364 A24 1.85091 -0.00000 0.00000 0.00001 0.00001 1.85092 A25 1.93971 -0.00000 0.00000 -0.00000 -0.00000 1.93970 A26 1.93928 0.00000 0.00000 0.00002 0.00002 1.93930 A27 1.93637 -0.00000 0.00000 -0.00004 -0.00004 1.93633 A28 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A29 1.88785 0.00000 0.00000 0.00001 0.00001 1.88786 A30 1.87738 0.00000 0.00000 0.00001 0.00001 1.87740 D1 -3.14015 0.00000 0.00000 -0.00004 -0.00004 -3.14019 D2 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D3 -1.03040 0.00000 0.00000 -0.00004 -0.00004 -1.03044 D4 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 D5 1.03308 0.00000 0.00000 -0.00003 -0.00003 1.03304 D6 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11130 D7 -3.12635 -0.00000 0.00000 -0.00048 -0.00048 -3.12682 D8 -1.01031 -0.00000 0.00000 -0.00050 -0.00050 -1.01081 D9 1.04087 -0.00000 0.00000 -0.00050 -0.00050 1.04037 D10 0.01817 -0.00000 0.00000 -0.00051 -0.00051 0.01765 D11 2.13420 -0.00000 0.00000 -0.00054 -0.00054 2.13366 D12 -2.09780 -0.00000 0.00000 -0.00053 -0.00053 -2.09833 D13 3.13228 -0.00000 0.00000 -0.00007 -0.00007 3.13220 D14 0.00666 0.00000 0.00000 0.00004 0.00004 0.00669 D15 -0.01241 -0.00000 0.00000 -0.00004 -0.00004 -0.01245 D16 -3.13803 0.00000 0.00000 0.00007 0.00007 -3.13796 D17 -2.07642 -0.00000 0.00000 0.00068 0.00068 -2.07574 D18 0.07273 0.00000 0.00000 0.00067 0.00067 0.07341 D19 2.10741 0.00000 0.00000 0.00071 0.00071 2.10811 D20 1.04960 -0.00000 0.00000 0.00058 0.00058 1.05017 D21 -3.08443 -0.00000 0.00000 0.00057 0.00057 -3.08387 D22 -1.04976 0.00000 0.00000 0.00060 0.00060 -1.04916 D23 -3.08944 -0.00000 0.00000 0.00009 0.00009 -3.08935 D24 -0.99520 -0.00000 0.00000 0.00010 0.00010 -0.99510 D25 1.09252 0.00000 0.00000 0.00011 0.00011 1.09263 D26 1.02567 -0.00000 0.00000 0.00010 0.00010 1.02577 D27 3.11992 0.00000 0.00000 0.00011 0.00011 3.12002 D28 -1.07555 0.00000 0.00000 0.00012 0.00012 -1.07543 D29 -0.98600 0.00000 0.00000 0.00010 0.00010 -0.98590 D30 1.10824 0.00000 0.00000 0.00011 0.00011 1.10835 D31 -3.08722 0.00000 0.00000 0.00012 0.00012 -3.08710 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-6.217641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5097 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3421 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0992 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5057 -DE/DX = 0.0 ! ! R11 R(7,15) 1.0925 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5391 -DE/DX = 0.0 ! ! R13 R(8,13) 1.0952 -DE/DX = 0.0 ! ! R14 R(8,14) 1.1007 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0967 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.9409 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1688 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1494 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.9996 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.0193 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.3241 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2823 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7176 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.9999 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.4118 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.6021 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.6719 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.7988 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.7562 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.29 -DE/DX = 0.0 ! ! A16 A(2,7,8) 128.9843 -DE/DX = 0.0 ! ! A17 A(2,7,15) 117.0211 -DE/DX = 0.0 ! ! A18 A(8,7,15) 113.9891 -DE/DX = 0.0 ! ! A19 A(7,8,9) 112.4406 -DE/DX = 0.0 ! ! A20 A(7,8,13) 111.3267 -DE/DX = 0.0 ! ! A21 A(7,8,14) 108.9046 -DE/DX = 0.0 ! ! A22 A(9,8,13) 109.3798 -DE/DX = 0.0 ! ! A23 A(9,8,14) 108.4988 -DE/DX = 0.0 ! ! A24 A(13,8,14) 106.0495 -DE/DX = 0.0 ! ! A25 A(8,9,10) 111.137 -DE/DX = 0.0 ! ! A26 A(8,9,11) 111.1127 -DE/DX = 0.0 ! ! A27 A(8,9,12) 110.9457 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.7614 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.166 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.566 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.9175 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -0.077 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.0377 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 120.8029 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.1908 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -120.9686 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.1265 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -57.8865 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.6375 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 1.0409 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 122.2808 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.1951 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 179.4663 -DE/DX = 0.0 ! ! D14 D(1,2,7,15) 0.3814 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -0.7112 -DE/DX = 0.0 ! ! D16 D(3,2,7,15) -179.7961 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -118.9702 -DE/DX = 0.0 ! ! D18 D(2,7,8,13) 4.1673 -DE/DX = 0.0 ! ! D19 D(2,7,8,14) 120.7455 -DE/DX = 0.0 ! ! D20 D(15,7,8,9) 60.1375 -DE/DX = 0.0 ! ! D21 D(15,7,8,13) -176.725 -DE/DX = 0.0 ! ! D22 D(15,7,8,14) -60.1468 -DE/DX = 0.0 ! ! D23 D(7,8,9,10) -177.0121 -DE/DX = 0.0 ! ! D24 D(7,8,9,11) -57.0207 -DE/DX = 0.0 ! ! D25 D(7,8,9,12) 62.5971 -DE/DX = 0.0 ! ! D26 D(13,8,9,10) 58.7665 -DE/DX = 0.0 ! ! D27 D(13,8,9,11) 178.758 -DE/DX = 0.0 ! ! D28 D(13,8,9,12) -61.6243 -DE/DX = 0.0 ! ! D29 D(14,8,9,10) -56.4938 -DE/DX = 0.0 ! ! D30 D(14,8,9,11) 63.4977 -DE/DX = 0.0 ! ! D31 D(14,8,9,12) -176.8846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886454D-01 0.225314D+00 0.751567D+00 x 0.885068D-01 0.224962D+00 0.750392D+00 y 0.469984D-02 0.119458D-01 0.398469D-01 z -0.157427D-02 -0.400141D-02 -0.133473D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.658986D+02 0.976517D+01 0.108652D+02 aniso 0.344815D+02 0.510963D+01 0.568523D+01 xx 0.741564D+02 0.109888D+02 0.122267D+02 yx 0.200611D+01 0.297275D+00 0.330763D+00 yy 0.491468D+02 0.728281D+01 0.810322D+01 zx -0.132510D+02 -0.196359D+01 -0.218479D+01 zy -0.249644D+01 -0.369934D+00 -0.411607D+00 zz 0.743926D+02 0.110239D+02 0.122657D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12510826 0.02588025 0.02466177 6 -2.97517514 -0.14714287 0.05650471 6 -4.10747884 -0.37743962 2.66490054 1 -6.16614377 -0.52935135 2.65491513 1 -3.35251137 -2.04590247 3.64464293 1 -3.59904675 1.26349698 3.83246981 6 -4.30096791 -0.08610882 -2.10464054 6 -7.11633560 -0.25106428 -2.48286314 6 -7.88871720 -2.55483314 -4.08153433 1 -9.93312671 -2.58091658 -4.41533050 1 -6.94693037 -2.53204408 -5.92761181 1 -7.36648965 -4.32111632 -3.13530186 1 -8.11717472 -0.30500841 -0.67210791 1 -7.76855536 1.47151134 -3.44933646 1 -3.22660670 0.08019165 -3.85972853 1 0.61765248 0.19293627 -1.89871489 1 0.53921690 1.66548988 1.11408427 1 0.73731972 -1.64747151 0.90356000 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886454D-01 0.225314D+00 0.751567D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.886454D-01 0.225314D+00 0.751567D+00 Dipole polarizability, Alpha (dipole orientation). 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THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 11 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.6 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 08:44:17 2021.