Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535856/Gau-10936.inp" -scrdir="/scratch/webmo-13362/535856/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10937. 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 21-Oct-2020 ****************************************** %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 2,3-dimethylbut-1-ene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 8 B9 3 A8 4 D7 0 H 8 B10 3 A9 4 D8 0 H 3 B11 4 A10 5 D9 0 C 2 B12 1 A11 3 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 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 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.309 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 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 -180. D2 -60. D3 60. D4 -180. D5 -180. D6 -180. D7 -60. D8 60. D9 60. D10 -180. D11 0. D12 -180. 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(2,13) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.54 estimate D2E/DX2 ! ! R9 R(3,12) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.09 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(8,11) 1.09 estimate D2E/DX2 ! ! R16 R(13,14) 1.09 estimate D2E/DX2 ! ! R17 R(13,15) 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(1,2,13) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A23 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A24 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A25 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A26 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(2,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(2,13,15) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,13) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,13) 120.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,13) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D10 D(13,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(13,2,3,8) 120.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,13,15) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,13,14) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,13,15) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(2,3,4,6) 60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(8,3,4,6) -60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) 60.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D24 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D25 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D26 D(2,3,8,9) 60.0 estimate D2E/DX2 ! ! D27 D(2,3,8,10) -180.0 estimate D2E/DX2 ! ! D28 D(2,3,8,11) -60.0 estimate D2E/DX2 ! ! D29 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(4,3,8,10) -60.0 estimate D2E/DX2 ! ! D31 D(4,3,8,11) 60.0 estimate D2E/DX2 ! ! D32 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D33 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D34 D(12,3,8,11) 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= 91 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 6 0 1.052276 0.000000 3.824071 5 1 0 0.480705 0.889981 4.087395 6 1 0 0.480705 -0.889981 4.087395 7 1 0 1.996244 0.000000 4.369071 8 6 0 2.141220 -1.257405 1.937964 9 1 0 2.340395 -1.257405 0.866316 10 1 0 3.085188 -1.257405 2.482964 11 1 0 1.569649 -2.147386 2.201288 12 1 0 1.905250 0.889981 2.046676 13 6 0 -1.133627 -0.000000 2.194500 14 1 0 -2.077595 -0.000000 1.649500 15 1 0 -1.133627 -0.000000 3.284500 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 C 3.966208 2.514809 1.540000 0.000000 5 H 4.210694 2.740870 2.163046 1.090000 0.000000 6 H 4.210694 2.740870 2.163046 1.090000 1.779963 7 H 4.803517 3.462461 2.163046 1.090000 1.779963 8 C 3.149857 2.514809 1.540000 2.514809 3.462461 9 H 2.794463 2.740870 2.163046 3.462461 4.294772 10 H 4.155065 3.462461 2.163046 2.740870 3.737486 11 H 3.452642 2.740870 2.163046 2.740870 3.737486 12 H 2.934438 2.163046 1.090000 2.163046 2.488748 13 C 2.470008 1.309000 2.470008 2.726477 2.642194 14 H 2.652782 2.080479 3.474630 3.811148 3.644214 15 H 3.474630 2.080479 2.652782 2.251513 2.010665 16 H 1.090000 2.163046 3.566881 4.675521 4.782909 17 H 1.090000 2.163046 2.934438 4.314667 4.450852 18 H 1.090000 2.163046 2.934438 4.314667 4.793574 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 2.740870 0.000000 9 H 3.737486 3.737486 1.090000 0.000000 10 H 3.080996 2.514809 1.090000 1.779963 0.000000 11 H 2.514809 3.080996 1.090000 1.779963 1.779963 12 H 3.059760 2.488748 2.163046 2.488748 2.488748 13 C 2.642194 3.811148 3.517315 3.926063 4.411653 14 H 3.644214 4.898186 4.411653 4.659730 5.378667 15 H 2.010665 3.312459 3.757506 4.415599 4.474587 16 H 4.782909 5.616018 4.113253 3.799594 5.157326 17 H 4.793574 5.038380 3.543393 3.075653 4.395970 18 H 4.450852 5.038380 2.842423 2.232348 3.853348 11 12 13 14 15 11 H 0.000000 12 H 3.059760 0.000000 13 C 3.452393 3.169968 0.000000 14 H 4.268270 4.100350 1.090000 0.000000 15 H 3.618331 3.399861 1.090000 1.887935 0.000000 16 H 4.234923 3.898998 2.560027 2.270211 3.649372 17 H 4.113105 2.782839 3.169968 3.399861 4.100350 18 H 3.045177 3.303401 3.169968 3.399861 4.100350 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 1.940127 -0.718129 0.208887 2 6 0 0.741652 0.237787 0.062315 3 6 0 -0.674761 -0.240966 0.431327 4 6 0 -1.680634 0.900720 0.193900 5 1 0 -1.412901 1.755783 0.814614 6 1 0 -1.657790 1.192591 -0.856048 7 1 0 -2.683160 0.561862 0.455083 8 6 0 -1.053025 -1.449036 -0.445646 9 1 0 -0.341076 -2.257113 -0.277597 10 1 0 -2.055551 -1.787894 -0.184463 11 1 0 -1.030181 -1.157165 -1.495594 12 1 0 -0.697604 -0.532837 1.481274 13 6 0 0.926900 1.457256 -0.375930 14 1 0 1.929427 1.796114 -0.637113 15 1 0 0.078630 2.133847 -0.479672 16 1 0 2.852556 -0.206469 -0.097343 17 1 0 2.030492 -1.030659 1.249203 18 1 0 1.785603 -1.593850 -0.421459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861474 3.0080194 2.0514141 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 244.6089962609 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 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.843511802 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0096 ********************************************************************** 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 -- -10.18833 -10.18206 -10.17629 -10.17102 -10.16797 Alpha occ. eigenvalues -- -10.15792 -0.81836 -0.74599 -0.69331 -0.66393 Alpha occ. eigenvalues -- -0.59822 -0.50395 -0.47278 -0.44710 -0.42836 Alpha occ. eigenvalues -- -0.41027 -0.39710 -0.38747 -0.37370 -0.35487 Alpha occ. eigenvalues -- -0.34071 -0.32239 -0.30981 -0.24355 Alpha virt. eigenvalues -- 0.03972 0.09165 0.12906 0.14093 0.14447 Alpha virt. eigenvalues -- 0.14894 0.15997 0.16478 0.18158 0.19146 Alpha virt. eigenvalues -- 0.20621 0.21165 0.22526 0.23901 0.24968 Alpha virt. eigenvalues -- 0.26172 0.31695 0.38649 0.49672 0.51675 Alpha virt. eigenvalues -- 0.52546 0.53998 0.56242 0.59923 0.61307 Alpha virt. eigenvalues -- 0.62750 0.65381 0.68372 0.70131 0.71464 Alpha virt. eigenvalues -- 0.75901 0.77340 0.79727 0.83522 0.83917 Alpha virt. eigenvalues -- 0.85557 0.88729 0.89302 0.91622 0.91921 Alpha virt. eigenvalues -- 0.91996 0.93360 0.95549 0.96568 0.98971 Alpha virt. eigenvalues -- 1.02338 1.02652 1.08139 1.15901 1.21422 Alpha virt. eigenvalues -- 1.26965 1.35325 1.40224 1.42978 1.53111 Alpha virt. eigenvalues -- 1.60905 1.66578 1.73648 1.77433 1.79415 Alpha virt. eigenvalues -- 1.84864 1.86731 1.90306 1.96737 1.99341 Alpha virt. eigenvalues -- 2.01041 2.08497 2.13056 2.14131 2.17633 Alpha virt. eigenvalues -- 2.23465 2.25910 2.26737 2.32160 2.34073 Alpha virt. eigenvalues -- 2.38233 2.39666 2.43887 2.53527 2.54234 Alpha virt. eigenvalues -- 2.65308 2.69721 2.89922 2.94629 4.13083 Alpha virt. eigenvalues -- 4.17415 4.24872 4.30224 4.43659 4.60394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176476 0.375111 -0.068533 0.004661 -0.000056 -0.000043 2 C 0.375111 4.580917 0.401067 -0.045741 -0.003997 -0.007009 3 C -0.068533 0.401067 4.954189 0.372539 -0.029063 -0.030503 4 C 0.004661 -0.045741 0.372539 5.129358 0.370514 0.374389 5 H -0.000056 -0.003997 -0.029063 0.370514 0.570767 -0.035493 6 H -0.000043 -0.007009 -0.030503 0.374389 -0.035493 0.570252 7 H -0.000120 0.004262 -0.029862 0.364229 -0.027679 -0.029075 8 C -0.002987 -0.049028 0.359755 -0.051790 0.006041 -0.007902 9 H 0.002545 -0.007033 -0.031731 0.005560 -0.000217 0.000008 10 H 0.000093 0.004919 -0.030059 -0.004458 -0.000086 -0.000094 11 H -0.000618 -0.002830 -0.034058 -0.007365 -0.000033 0.006210 12 H -0.003228 -0.040662 0.369807 -0.042785 -0.004174 0.005940 13 C -0.056217 0.707162 -0.050669 -0.016686 -0.000666 0.000474 14 H -0.016098 -0.024275 0.007919 0.000015 0.000096 0.000095 15 H 0.007809 -0.027171 -0.025996 0.009874 0.001280 0.000610 16 H 0.364637 -0.026418 0.004250 -0.000146 -0.000005 -0.000001 17 H 0.362511 -0.031230 -0.000627 -0.000002 -0.000023 0.000015 18 H 0.364584 -0.032279 -0.002752 0.000033 0.000010 -0.000019 7 8 9 10 11 12 1 C -0.000120 -0.002987 0.002545 0.000093 -0.000618 -0.003228 2 C 0.004262 -0.049028 -0.007033 0.004919 -0.002830 -0.040662 3 C -0.029862 0.359755 -0.031731 -0.030059 -0.034058 0.369807 4 C 0.364229 -0.051790 0.005560 -0.004458 -0.007365 -0.042785 5 H -0.027679 0.006041 -0.000217 -0.000086 -0.000033 -0.004174 6 H -0.029075 -0.007902 0.000008 -0.000094 0.006210 0.005940 7 H 0.582840 -0.004254 -0.000043 0.004136 -0.000179 -0.002940 8 C -0.004254 5.129977 0.371271 0.366378 0.372906 -0.048247 9 H -0.000043 0.371271 0.573414 -0.028085 -0.030235 -0.002947 10 H 0.004136 0.366378 -0.028085 0.577955 -0.029320 -0.003172 11 H -0.000179 0.372906 -0.030235 -0.029320 0.568585 0.006040 12 H -0.002940 -0.048247 -0.002947 -0.003172 0.006040 0.629200 13 C 0.001218 -0.002691 0.000010 -0.000068 0.002366 0.001555 14 H -0.000015 -0.000199 -0.000001 0.000005 -0.000047 -0.000200 15 H 0.000056 0.000720 -0.000012 -0.000027 -0.000046 0.000290 16 H 0.000002 0.000093 -0.000072 0.000001 -0.000031 -0.000088 17 H -0.000000 -0.000805 0.000197 -0.000006 0.000107 0.003802 18 H -0.000001 0.002358 0.003305 -0.000135 0.000115 -0.000341 13 14 15 16 17 18 1 C -0.056217 -0.016098 0.007809 0.364637 0.362511 0.364584 2 C 0.707162 -0.024275 -0.027171 -0.026418 -0.031230 -0.032279 3 C -0.050669 0.007919 -0.025996 0.004250 -0.000627 -0.002752 4 C -0.016686 0.000015 0.009874 -0.000146 -0.000002 0.000033 5 H -0.000666 0.000096 0.001280 -0.000005 -0.000023 0.000010 6 H 0.000474 0.000095 0.000610 -0.000001 0.000015 -0.000019 7 H 0.001218 -0.000015 0.000056 0.000002 -0.000000 -0.000001 8 C -0.002691 -0.000199 0.000720 0.000093 -0.000805 0.002358 9 H 0.000010 -0.000001 -0.000012 -0.000072 0.000197 0.003305 10 H -0.000068 0.000005 -0.000027 0.000001 -0.000006 -0.000135 11 H 0.002366 -0.000047 -0.000046 -0.000031 0.000107 0.000115 12 H 0.001555 -0.000200 0.000290 -0.000088 0.003802 -0.000341 13 C 5.113060 0.350335 0.355575 -0.006595 -0.000014 0.000193 14 H 0.350335 0.594824 -0.041874 0.008451 0.000305 0.000248 15 H 0.355575 -0.041874 0.585021 -0.000031 -0.000239 -0.000235 16 H -0.006595 0.008451 -0.000031 0.558568 -0.027546 -0.027047 17 H -0.000014 0.000305 -0.000239 -0.027546 0.575632 -0.034095 18 H 0.000193 0.000248 -0.000235 -0.027047 -0.034095 0.569774 Mulliken charges: 1 1 C -0.510529 2 C 0.224234 3 C -0.135672 4 C -0.462200 5 H 0.152785 6 H 0.152145 7 H 0.137423 8 C -0.441598 9 H 0.144065 10 H 0.142023 11 H 0.148430 12 H 0.132148 13 C -0.398344 14 H 0.120414 15 H 0.134396 16 H 0.151978 17 H 0.152019 18 H 0.156282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050250 2 C 0.224234 3 C -0.003523 4 C -0.019846 8 C -0.007080 13 C -0.143534 Electronic spatial extent (au): = 684.1682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1137 Y= -0.4392 Z= 0.1924 Tot= 0.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0940 YY= -40.0683 ZZ= -40.2430 XY= -0.3090 XZ= -0.2787 YZ= -0.6126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7078 YY= -0.2665 ZZ= -0.4413 XY= -0.3090 XZ= -0.2787 YZ= -0.6126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1787 YYY= 0.1399 ZZZ= 1.6452 XYY= 0.2024 XXY= -0.0808 XXZ= -0.2903 XZZ= -0.8968 YZZ= -1.2414 YYZ= -0.3830 XYZ= -0.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.5154 YYYY= -340.1867 ZZZZ= -97.1096 XXXY= 10.8449 XXXZ= -5.3588 YYYX= -3.5611 YYYZ= -1.8408 ZZZX= 2.6018 ZZZY= -0.3865 XXYY= -143.2100 XXZZ= -101.7429 YYZZ= -74.1267 XXYZ= -2.8453 YYXZ= -2.5140 ZZXY= -2.4657 N-N= 2.446089962609D+02 E-N=-1.033821414819D+03 KE= 2.335909793763D+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 0.003013723 -0.000354469 0.025312363 2 6 0.029207447 0.004912220 -0.023524224 3 6 -0.018460537 -0.014885658 0.001105349 4 6 0.011714826 0.005747618 -0.009247402 5 1 0.000548782 0.001428294 0.006027971 6 1 0.000786728 -0.001818215 0.004563068 7 1 0.001841437 -0.000013438 0.004326192 8 6 -0.000903931 0.011879707 -0.000804905 9 1 0.004038538 -0.004520929 -0.002226897 10 1 0.004394412 -0.003180708 -0.000035627 11 1 -0.000000309 -0.004331710 -0.000202824 12 1 0.003390731 0.004654306 -0.002394130 13 6 -0.030390462 -0.000327477 0.013875233 14 1 -0.001212450 -0.000535861 0.005780796 15 1 -0.011644984 0.000387747 -0.007893965 16 1 -0.000877374 0.000056442 -0.003063931 17 1 0.002947566 0.001933269 -0.005469259 18 1 0.001605857 -0.001031140 -0.006127807 ------------------------------------------------------------------- Cartesian Forces: Max 0.030390462 RMS 0.009329368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043334072 RMS 0.008335211 Search for a local minimum. Step number 1 out of a maximum of 91 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 --- 0.03293 0.03293 0.04267 0.04635 0.05443 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.17421 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=-2.24016190D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15608515 RMS(Int)= 0.00759523 Iteration 2 RMS(Cart)= 0.01194287 RMS(Int)= 0.00088413 Iteration 3 RMS(Cart)= 0.00007250 RMS(Int)= 0.00088346 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01065 0.00000 -0.03463 -0.03463 2.87555 R2 2.05980 0.00185 0.00000 0.00499 0.00499 2.06479 R3 2.05980 0.00479 0.00000 0.01293 0.01293 2.07273 R4 2.05980 0.00364 0.00000 0.00983 0.00983 2.06963 R5 2.91018 0.00692 0.00000 0.02250 0.02250 2.93268 R6 2.47365 0.04333 0.00000 0.06468 0.06468 2.53833 R7 2.91018 0.00285 0.00000 0.00928 0.00928 2.91945 R8 2.91018 0.00486 0.00000 0.01581 0.01581 2.92599 R9 2.05980 0.00616 0.00000 0.01662 0.01662 2.07642 R10 2.05980 0.00234 0.00000 0.00630 0.00630 2.06610 R11 2.05980 0.00217 0.00000 0.00587 0.00587 2.06567 R12 2.05980 0.00376 0.00000 0.01014 0.01014 2.06994 R13 2.05980 0.00293 0.00000 0.00790 0.00790 2.06770 R14 2.05980 0.00379 0.00000 0.01022 0.01022 2.07002 R15 2.05980 0.00349 0.00000 0.00942 0.00942 2.06922 R16 2.05980 -0.00184 0.00000 -0.00497 -0.00497 2.05483 R17 2.05980 -0.00789 0.00000 -0.02131 -0.02131 2.03850 A1 1.91063 0.00201 0.00000 0.01192 0.01170 1.92233 A2 1.91063 0.00418 0.00000 0.02219 0.02195 1.93258 A3 1.91063 0.00609 0.00000 0.03317 0.03288 1.94351 A4 1.91063 -0.00298 0.00000 -0.01592 -0.01608 1.89455 A5 1.91063 -0.00370 0.00000 -0.01888 -0.01915 1.89149 A6 1.91063 -0.00559 0.00000 -0.03248 -0.03278 1.87785 A7 2.09440 -0.02470 0.00000 -0.09067 -0.09068 2.00372 A8 2.09440 -0.00801 0.00000 -0.02941 -0.02942 2.06498 A9 2.09440 0.03271 0.00000 0.12008 0.12007 2.21447 A10 1.91063 0.01921 0.00000 0.14156 0.14161 2.05224 A11 1.91063 -0.00435 0.00000 0.00347 -0.00068 1.90995 A12 1.91063 -0.00608 0.00000 -0.05309 -0.05201 1.85862 A13 1.91063 -0.00648 0.00000 -0.00766 -0.01213 1.89851 A14 1.91063 -0.00474 0.00000 -0.04691 -0.04623 1.86441 A15 1.91063 0.00245 0.00000 -0.03736 -0.03893 1.87170 A16 1.91063 0.00686 0.00000 0.04122 0.04066 1.95129 A17 1.91063 0.00412 0.00000 0.02447 0.02394 1.93457 A18 1.91063 0.00140 0.00000 0.00215 0.00218 1.91281 A19 1.91063 -0.00354 0.00000 -0.00833 -0.00936 1.90127 A20 1.91063 -0.00480 0.00000 -0.03013 -0.03015 1.88049 A21 1.91063 -0.00404 0.00000 -0.02939 -0.02933 1.88131 A22 1.91063 0.00705 0.00000 0.03984 0.03946 1.95009 A23 1.91063 0.00376 0.00000 0.01982 0.01955 1.93018 A24 1.91063 0.00168 0.00000 0.00887 0.00869 1.91933 A25 1.91063 -0.00528 0.00000 -0.02822 -0.02868 1.88195 A26 1.91063 -0.00408 0.00000 -0.02078 -0.02106 1.88957 A27 1.91063 -0.00313 0.00000 -0.01952 -0.01956 1.89107 A28 2.09440 -0.00029 0.00000 -0.00159 -0.00159 2.09281 A29 2.09440 0.01214 0.00000 0.06654 0.06654 2.16094 A30 2.09440 -0.01185 0.00000 -0.06496 -0.06496 2.02943 D1 -3.14159 0.00046 0.00000 0.01458 0.01438 -3.12721 D2 0.00000 0.00023 0.00000 0.00757 0.00786 0.00786 D3 -1.04720 0.00059 0.00000 0.01596 0.01566 -1.03154 D4 2.09440 0.00036 0.00000 0.00895 0.00914 2.10353 D5 1.04720 0.00003 0.00000 0.01009 0.00986 1.05706 D6 -2.09440 -0.00019 0.00000 0.00308 0.00333 -2.09106 D7 3.14159 -0.00019 0.00000 -0.04867 -0.05042 3.09117 D8 -1.04720 0.00097 0.00000 0.03076 0.03176 -1.01543 D9 1.04720 -0.00242 0.00000 -0.04538 -0.04489 1.00231 D10 -0.00000 0.00004 0.00000 -0.04166 -0.04324 -0.04324 D11 2.09440 0.00119 0.00000 0.03777 0.03894 2.13334 D12 -2.09440 -0.00220 0.00000 -0.03837 -0.03771 -2.13210 D13 -0.00000 0.00059 0.00000 0.01213 0.01233 0.01233 D14 3.14159 0.00046 0.00000 0.00977 0.00997 -3.13162 D15 3.14159 0.00036 0.00000 0.00512 0.00493 -3.13667 D16 0.00000 0.00023 0.00000 0.00276 0.00257 0.00257 D17 -1.04720 -0.00069 0.00000 0.01897 0.01975 -1.02744 D18 1.04720 0.00170 0.00000 0.04900 0.05033 1.09753 D19 3.14159 0.00013 0.00000 0.02931 0.03033 -3.11127 D20 3.14159 -0.00315 0.00000 -0.06727 -0.06812 3.07347 D21 -1.04720 -0.00076 0.00000 -0.03724 -0.03754 -1.08474 D22 1.04720 -0.00233 0.00000 -0.05694 -0.05754 0.98965 D23 1.04720 0.00072 0.00000 0.01190 0.01118 1.05838 D24 3.14159 0.00312 0.00000 0.04193 0.04176 -3.09984 D25 -1.04720 0.00155 0.00000 0.02224 0.02175 -1.02545 D26 1.04720 -0.00829 0.00000 -0.07888 -0.07808 0.96912 D27 3.14159 -0.00814 0.00000 -0.07692 -0.07596 3.06563 D28 -1.04720 -0.00864 0.00000 -0.08326 -0.08248 -1.12967 D29 3.14159 0.00860 0.00000 0.09192 0.09095 -3.05064 D30 -1.04720 0.00876 0.00000 0.09389 0.09307 -0.95413 D31 1.04720 0.00825 0.00000 0.08755 0.08656 1.13376 D32 -1.04720 0.00032 0.00000 0.00690 0.00693 -1.04026 D33 1.04720 0.00047 0.00000 0.00886 0.00905 1.05625 D34 3.14159 -0.00003 0.00000 0.00252 0.00254 -3.13905 Item Value Threshold Converged? Maximum Force 0.043334 0.000450 NO RMS Force 0.008335 0.000300 NO Maximum Displacement 0.729774 0.001800 NO RMS Displacement 0.160319 0.001200 NO Predicted change in Energy=-1.284651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051125 0.006699 0.055598 2 6 0 -0.085518 -0.016224 1.570954 3 6 0 1.259057 -0.024129 2.345855 4 6 0 1.195804 0.021751 3.888785 5 1 0 0.674440 0.913330 4.247462 6 1 0 0.694327 -0.865475 4.284043 7 1 0 2.211790 0.042000 4.297674 8 6 0 2.093143 -1.256362 1.917670 9 1 0 2.246484 -1.285318 0.834676 10 1 0 3.078651 -1.239449 2.395592 11 1 0 1.580863 -2.176840 2.216463 12 1 0 1.810134 0.870138 2.023447 13 6 0 -1.320464 -0.019706 2.099310 14 1 0 -2.189705 -0.017920 1.446016 15 1 0 -1.519807 -0.026410 3.159436 16 1 0 -0.936694 0.025730 -0.410999 17 1 0 0.608251 0.893419 -0.270592 18 1 0 0.588579 -0.874853 -0.309749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521677 0.000000 3 C 2.589464 1.551907 0.000000 4 C 4.000480 2.648692 1.544908 0.000000 5 H 4.333846 2.933479 2.199254 1.093335 0.000000 6 H 4.365105 2.947920 2.187089 1.093105 1.779293 7 H 4.760770 3.565952 2.172941 1.095367 1.767819 8 C 3.038498 2.530754 1.548367 2.514774 3.485429 9 H 2.663807 2.755166 2.202106 3.484242 4.353445 10 H 4.024223 3.491171 2.188699 2.713921 3.720767 11 H 3.431804 2.803885 2.180474 2.789039 3.807323 12 H 2.777061 2.141000 1.098793 2.139311 2.497580 13 C 2.461446 1.343229 2.591279 3.087967 3.076484 14 H 2.637269 2.107894 3.564226 4.174969 4.113229 15 H 3.478898 2.140225 2.895514 2.812261 2.623287 16 H 1.092640 2.157405 3.524776 4.799553 5.008477 17 H 1.096842 2.167962 2.848022 4.290156 4.518582 18 H 1.095202 2.174556 2.868013 4.335933 4.896237 6 7 8 9 10 6 H 0.000000 7 H 1.768160 0.000000 8 C 2.776544 2.713713 0.000000 9 H 3.805731 3.708819 1.094180 0.000000 10 H 3.064491 2.451831 1.095410 1.769482 0.000000 11 H 2.603941 3.106889 1.094982 1.774035 1.775995 12 H 3.060665 2.453416 2.147856 2.499914 2.489575 13 C 3.089946 4.160941 3.635247 3.990513 4.574688 14 H 4.134052 5.244874 4.483189 4.654010 5.490848 15 H 2.621290 3.901933 4.013498 4.601555 4.816714 16 H 5.049543 5.664346 4.030678 3.661034 5.059706 17 H 4.883217 4.915822 3.408072 2.941482 4.214325 18 H 4.595018 4.970290 2.714896 2.055928 3.694897 11 12 13 14 15 11 H 0.000000 12 H 3.061682 0.000000 13 C 3.617272 3.255490 0.000000 14 H 4.412677 4.137727 1.087372 0.000000 15 H 3.889435 3.630809 1.078725 1.839740 0.000000 16 H 4.253583 3.766246 2.539881 2.240635 3.618113 17 H 4.069141 2.589918 3.189071 3.406735 4.140025 18 H 3.010240 3.159271 3.190499 3.396455 4.147335 16 17 18 16 H 0.000000 17 H 1.777485 0.000000 18 H 1.774192 1.768815 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 1.802171 -0.855873 0.279540 2 6 0 0.777334 0.245261 0.049948 3 6 0 -0.688105 -0.151976 0.371046 4 6 0 -1.773012 0.938295 0.226036 5 1 0 -1.571955 1.799267 0.869220 6 1 0 -1.846048 1.278932 -0.810067 7 1 0 -2.747160 0.527641 0.512789 8 6 0 -1.091169 -1.373831 -0.490377 9 1 0 -0.401783 -2.212184 -0.352027 10 1 0 -2.096156 -1.718522 -0.223705 11 1 0 -1.090546 -1.100403 -1.550671 12 1 0 -0.700670 -0.475425 1.421079 13 6 0 1.211219 1.437598 -0.390893 14 1 0 2.270030 1.591364 -0.584940 15 1 0 0.564569 2.281249 -0.574591 16 1 0 2.805108 -0.491289 0.044894 17 1 0 1.787363 -1.188222 1.324713 18 1 0 1.596618 -1.729255 -0.348489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5288807 2.8480607 1.9791415 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 241.3951258124 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= 3.38D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999396 -0.003852 0.013623 0.031742 Ang= -3.98 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) = -235.848763062 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0106 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 -0.000631806 0.000225986 0.006860542 2 6 0.002666745 0.001364479 0.002874189 3 6 -0.006826248 -0.005266985 -0.001378481 4 6 -0.004434437 0.001586475 -0.008672413 5 1 -0.001971141 0.000424785 0.000776100 6 1 -0.001789227 -0.000972040 0.001720416 7 1 0.000051132 -0.000056164 -0.000196149 8 6 -0.000356885 0.003443989 -0.000202986 9 1 0.001578601 -0.001207738 0.001218709 10 1 0.000190568 -0.000306853 0.000344680 11 1 0.000276599 -0.001408968 -0.000099846 12 1 0.000272693 0.001349249 -0.002134856 13 6 0.010293488 -0.000489412 -0.002339071 14 1 -0.000555141 0.000138530 0.001197816 15 1 0.000544127 -0.000132257 0.005894532 16 1 0.000272820 0.000440336 -0.001956304 17 1 0.001147002 0.000154771 -0.001571587 18 1 -0.000728889 0.000711818 -0.002335288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010293488 RMS 0.002852303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018032291 RMS 0.004080811 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.25D-03 DEPred=-1.28D-02 R= 4.09D-01 Trust test= 4.09D-01 RLast= 3.84D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.01090 Eigenvalues --- 0.03293 0.03293 0.03612 0.04992 0.05371 Eigenvalues --- 0.05402 0.05554 0.05617 0.05691 0.06939 Eigenvalues --- 0.07029 0.14774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.18547 0.18893 0.24777 Eigenvalues --- 0.27000 0.28314 0.28519 0.28519 0.33661 Eigenvalues --- 0.34485 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.37825 0.65235 RFO step: Lambda=-1.93714002D-03 EMin= 2.35401607D-03 Quartic linear search produced a step of -0.34862. Iteration 1 RMS(Cart)= 0.09169365 RMS(Int)= 0.00216808 Iteration 2 RMS(Cart)= 0.00343645 RMS(Int)= 0.00034310 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00034309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87555 -0.00096 0.01207 -0.01589 -0.00382 2.87173 R2 2.06479 0.00060 -0.00174 0.00313 0.00139 2.06618 R3 2.07273 0.00118 -0.00451 0.00742 0.00291 2.07564 R4 2.06963 -0.00015 -0.00343 0.00370 0.00027 2.06990 R5 2.93268 -0.01557 -0.00784 -0.02639 -0.03423 2.89845 R6 2.53833 -0.00758 -0.02255 0.01981 -0.00274 2.53559 R7 2.91945 -0.00600 -0.00323 -0.00993 -0.01317 2.90629 R8 2.92599 0.00015 -0.00551 0.00659 0.00108 2.92707 R9 2.07642 0.00186 -0.00579 0.01019 0.00439 2.08081 R10 2.06610 0.00154 -0.00220 0.00542 0.00322 2.06932 R11 2.06567 0.00223 -0.00205 0.00653 0.00448 2.07015 R12 2.06994 -0.00003 -0.00354 0.00405 0.00052 2.07046 R13 2.06770 -0.00095 -0.00275 0.00142 -0.00133 2.06637 R14 2.07002 0.00032 -0.00356 0.00473 0.00116 2.07119 R15 2.06922 0.00103 -0.00328 0.00572 0.00244 2.07166 R16 2.05483 -0.00028 0.00173 -0.00252 -0.00079 2.05404 R17 2.03850 0.00569 0.00743 0.00196 0.00939 2.04788 A1 1.92233 0.00189 -0.00408 0.01178 0.00774 1.93008 A2 1.93258 0.00087 -0.00765 0.01091 0.00333 1.93591 A3 1.94351 0.00289 -0.01146 0.02354 0.01214 1.95565 A4 1.89455 -0.00154 0.00561 -0.01255 -0.00691 1.88764 A5 1.89149 -0.00227 0.00667 -0.01542 -0.00871 1.88278 A6 1.87785 -0.00210 0.01143 -0.02034 -0.00883 1.86902 A7 2.00372 0.00873 0.03161 -0.01275 0.01865 2.02237 A8 2.06498 0.00929 0.01026 0.01250 0.02253 2.08751 A9 2.21447 -0.01803 -0.04186 0.00001 -0.04200 2.17247 A10 2.05224 -0.01257 -0.04937 -0.01923 -0.06855 1.98369 A11 1.90995 0.00901 0.00024 0.02406 0.02503 1.93499 A12 1.85862 0.00095 0.01813 -0.01163 0.00556 1.86419 A13 1.89851 0.00240 0.00423 -0.00302 0.00269 1.90120 A14 1.86441 0.00340 0.01612 0.00057 0.01613 1.88054 A15 1.87170 -0.00291 0.01357 0.01104 0.02478 1.89648 A16 1.95129 0.00010 -0.01417 0.01280 -0.00118 1.95011 A17 1.93457 0.00130 -0.00835 0.01225 0.00408 1.93865 A18 1.91281 -0.00028 -0.00076 0.00297 0.00219 1.91500 A19 1.90127 -0.00140 0.00326 -0.01567 -0.01205 1.88922 A20 1.88049 0.00039 0.01051 -0.00653 0.00398 1.88447 A21 1.88131 -0.00014 0.01022 -0.00713 0.00305 1.88436 A22 1.95009 0.00272 -0.01376 0.02601 0.01235 1.96244 A23 1.93018 -0.00067 -0.00682 0.00257 -0.00415 1.92603 A24 1.91933 0.00102 -0.00303 0.00771 0.00470 1.92403 A25 1.88195 -0.00122 0.01000 -0.01626 -0.00609 1.87586 A26 1.88957 -0.00136 0.00734 -0.01000 -0.00263 1.88694 A27 1.89107 -0.00065 0.00682 -0.01176 -0.00493 1.88615 A28 2.09281 0.00287 0.00055 0.01097 0.01153 2.10434 A29 2.16094 -0.00309 -0.02320 0.01134 -0.01186 2.14908 A30 2.02943 0.00022 0.02265 -0.02231 0.00034 2.02977 D1 -3.12721 0.00113 -0.00501 0.07307 0.06862 -3.05859 D2 0.00786 0.00024 -0.00274 0.03644 0.03315 0.04100 D3 -1.03154 0.00100 -0.00546 0.07208 0.06720 -0.96434 D4 2.10353 0.00011 -0.00319 0.03545 0.03172 2.13525 D5 1.05706 0.00084 -0.00344 0.06923 0.06633 1.12339 D6 -2.09106 -0.00005 -0.00116 0.03259 0.03086 -2.06020 D7 3.09117 -0.00273 0.01758 -0.11426 -0.09555 2.99563 D8 -1.01543 -0.00143 -0.01107 -0.11246 -0.12370 -1.13914 D9 1.00231 0.00016 0.01565 -0.09376 -0.07811 0.92420 D10 -0.04324 -0.00188 0.01507 -0.07399 -0.05843 -0.10167 D11 2.13334 -0.00058 -0.01358 -0.07219 -0.08659 2.04675 D12 -2.13210 0.00101 0.01315 -0.05349 -0.04099 -2.17310 D13 0.01233 0.00031 -0.00430 0.01869 0.01410 0.02643 D14 -3.13162 0.00036 -0.00348 0.01950 0.01573 -3.11589 D15 -3.13667 -0.00057 -0.00172 -0.02292 -0.02434 3.12218 D16 0.00257 -0.00052 -0.00089 -0.02211 -0.02271 -0.02014 D17 -1.02744 0.00344 -0.00689 0.02458 0.01765 -1.00980 D18 1.09753 0.00262 -0.01755 0.02205 0.00426 1.10179 D19 -3.11127 0.00307 -0.01057 0.02267 0.01197 -3.09930 D20 3.07347 -0.00122 0.02375 0.00923 0.03309 3.10657 D21 -1.08474 -0.00203 0.01309 0.00669 0.01971 -1.06503 D22 0.98965 -0.00158 0.02006 0.00731 0.02741 1.01707 D23 1.05838 -0.00079 -0.00390 -0.00245 -0.00615 1.05223 D24 -3.09984 -0.00160 -0.01456 -0.00499 -0.01954 -3.11937 D25 -1.02545 -0.00115 -0.00758 -0.00437 -0.01183 -1.03727 D26 0.96912 0.00455 0.02722 0.02857 0.05581 1.02493 D27 3.06563 0.00436 0.02648 0.02704 0.05347 3.11910 D28 -1.12967 0.00379 0.02875 0.01898 0.04772 -1.08195 D29 -3.05064 -0.00327 -0.03171 0.01920 -0.01229 -3.06293 D30 -0.95413 -0.00345 -0.03245 0.01767 -0.01464 -0.96876 D31 1.13376 -0.00402 -0.03018 0.00962 -0.02038 1.11337 D32 -1.04026 0.00040 -0.00242 0.02410 0.02157 -1.01870 D33 1.05625 0.00022 -0.00316 0.02258 0.01922 1.07547 D34 -3.13905 -0.00036 -0.00088 0.01452 0.01348 -3.12558 Item Value Threshold Converged? Maximum Force 0.018032 0.000450 NO RMS Force 0.004081 0.000300 NO Maximum Displacement 0.261465 0.001800 NO RMS Displacement 0.092460 0.001200 NO Predicted change in Energy=-2.167499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032365 0.066821 0.040963 2 6 0 -0.052558 -0.040424 1.554450 3 6 0 1.286913 -0.040226 2.301671 4 6 0 1.141107 0.054713 3.829738 5 1 0 0.592368 0.953638 4.129622 6 1 0 0.614244 -0.818279 4.230198 7 1 0 2.132740 0.093323 4.294068 8 6 0 2.113240 -1.303150 1.953224 9 1 0 2.319393 -1.384755 0.882462 10 1 0 3.077667 -1.283239 2.473567 11 1 0 1.576329 -2.206065 2.266733 12 1 0 1.841162 0.848360 1.961546 13 6 0 -1.254377 -0.078435 2.149895 14 1 0 -2.165614 -0.057885 1.557703 15 1 0 -1.381446 -0.130986 3.224830 16 1 0 -0.967100 0.143488 -0.395684 17 1 0 0.605371 0.955018 -0.257728 18 1 0 0.528656 -0.801535 -0.405616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519656 0.000000 3 C 2.587692 1.533793 0.000000 4 C 3.947692 2.571152 1.537941 0.000000 5 H 4.221040 2.834714 2.193528 1.095039 0.000000 6 H 4.321073 2.865189 2.185650 1.095476 1.774904 7 H 4.743541 3.506982 2.168618 1.095641 1.771985 8 C 3.140638 2.538539 1.548938 2.512000 3.484660 9 H 2.836493 2.808014 2.210866 3.485236 4.358297 10 H 4.124814 3.491085 2.186648 2.716539 3.731333 11 H 3.536085 2.801896 2.185370 2.782719 3.797665 12 H 2.751579 2.131159 1.101118 2.147113 2.504222 13 C 2.474752 1.341778 2.546105 2.928812 2.897406 14 H 2.673418 2.113131 3.531819 4.013630 3.904409 15 H 3.489268 2.136426 2.824995 2.600705 2.427138 16 H 1.093374 2.161766 3.519950 4.722987 4.854552 17 H 1.098383 2.169738 2.829405 4.219590 4.387370 18 H 1.095345 2.181503 2.912722 4.364227 4.863443 6 7 8 9 10 6 H 0.000000 7 H 1.772266 0.000000 8 C 2.768880 2.725815 0.000000 9 H 3.799443 3.722716 1.093477 0.000000 10 H 3.061110 2.470230 1.096026 1.765475 0.000000 11 H 2.589739 3.115585 1.096274 1.772823 1.774374 12 H 3.070797 2.468959 2.168661 2.525852 2.516907 13 C 2.892537 4.012423 3.588795 4.010572 4.508095 14 H 3.930399 5.097686 4.473893 4.725656 5.461895 15 H 2.337929 3.680093 3.899202 4.555747 4.666451 16 H 4.982411 5.621859 4.135049 3.843204 5.160261 17 H 4.825571 4.877932 3.501614 3.116479 4.310686 18 H 4.636634 5.045878 2.885594 2.281673 3.875460 11 12 13 14 15 11 H 0.000000 12 H 3.081037 0.000000 13 C 3.543072 3.236786 0.000000 14 H 4.372590 4.127787 1.086953 0.000000 15 H 3.737959 3.597250 1.083694 1.843793 0.000000 16 H 4.367825 3.733592 2.571332 2.300589 3.654468 17 H 4.160302 2.542387 3.212995 3.464120 4.153921 18 H 3.195587 3.169902 3.198861 3.415660 4.156713 16 17 18 16 H 0.000000 17 H 1.774902 0.000000 18 H 1.769309 1.764436 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 1.842019 -0.825521 0.294065 2 6 0 0.767002 0.215027 0.027695 3 6 0 -0.666765 -0.197684 0.383368 4 6 0 -1.682111 0.953450 0.287316 5 1 0 -1.406614 1.792227 0.935131 6 1 0 -1.760345 1.325026 -0.740244 7 1 0 -2.672341 0.599660 0.595060 8 6 0 -1.144027 -1.365052 -0.515900 9 1 0 -0.503373 -2.247018 -0.429937 10 1 0 -2.160378 -1.668243 -0.239534 11 1 0 -1.156059 -1.053660 -1.566950 12 1 0 -0.648704 -0.542936 1.428804 13 6 0 1.115207 1.422413 -0.442773 14 1 0 2.155468 1.653057 -0.657545 15 1 0 0.399246 2.213899 -0.630775 16 1 0 2.834273 -0.414033 0.090164 17 1 0 1.817127 -1.155917 1.341283 18 1 0 1.713752 -1.717858 -0.328079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5034767 2.8931731 2.0252114 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 242.3314073114 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= 3.07D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.001979 -0.010611 -0.000558 Ang= -1.24 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) = -235.851384637 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000873341 0.000070757 0.004811513 2 6 -0.000413667 0.003966796 -0.001640843 3 6 -0.007525655 -0.006277051 0.002719991 4 6 0.001147665 0.002293860 -0.002622064 5 1 -0.000361077 -0.000010511 0.000132413 6 1 0.000102654 -0.000270235 0.000580507 7 1 -0.000267286 -0.000219781 0.000882462 8 6 0.000312924 0.003789260 -0.000350117 9 1 -0.000082008 -0.000165774 -0.000903253 10 1 0.000124394 -0.000179108 0.000123682 11 1 -0.000007364 0.000052310 -0.000097810 12 1 0.001110267 -0.001208141 -0.001068929 13 6 0.005849204 -0.000693049 -0.001897515 14 1 -0.000461598 -0.000236260 0.000438255 15 1 0.000090063 -0.000180269 0.001104394 16 1 -0.000022575 0.000118900 -0.001160733 17 1 0.000434528 -0.000239885 -0.000347486 18 1 0.000842871 -0.000611818 -0.000704468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007525655 RMS 0.002034600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048279 RMS 0.001227236 Search for a local minimum. Step number 3 out of a maximum of 91 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= -2.62D-03 DEPred=-2.17D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8083D-01 Trust test= 1.21D+00 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00289 0.01175 Eigenvalues --- 0.03290 0.03294 0.03890 0.04819 0.05321 Eigenvalues --- 0.05340 0.05543 0.05572 0.05739 0.06817 Eigenvalues --- 0.06964 0.14632 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16041 0.17679 0.19024 0.23901 Eigenvalues --- 0.26506 0.26983 0.28519 0.28527 0.30227 Eigenvalues --- 0.34447 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.35500 0.64013 RFO step: Lambda=-8.64292098D-04 EMin= 2.35977972D-03 Quartic linear search produced a step of 0.05736. Iteration 1 RMS(Cart)= 0.03594395 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00095273 RMS(Int)= 0.00012667 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87173 -0.00261 -0.00022 -0.01058 -0.01080 2.86093 R2 2.06618 0.00049 0.00008 0.00165 0.00173 2.06791 R3 2.07564 0.00013 0.00017 0.00076 0.00092 2.07657 R4 2.06990 0.00115 0.00002 0.00375 0.00377 2.07367 R5 2.89845 -0.00505 -0.00196 -0.01911 -0.02108 2.87737 R6 2.53559 -0.00503 -0.00016 -0.00671 -0.00687 2.52873 R7 2.90629 -0.00097 -0.00076 -0.00372 -0.00448 2.90181 R8 2.92707 -0.00239 0.00006 -0.00851 -0.00844 2.91863 R9 2.08081 -0.00009 0.00025 0.00023 0.00048 2.08129 R10 2.06932 0.00021 0.00018 0.00086 0.00105 2.07037 R11 2.07015 0.00038 0.00026 0.00140 0.00165 2.07180 R12 2.07046 0.00013 0.00003 0.00063 0.00066 2.07112 R13 2.06637 0.00088 -0.00008 0.00284 0.00276 2.06913 R14 2.07119 0.00016 0.00007 0.00077 0.00083 2.07202 R15 2.07166 -0.00007 0.00014 0.00007 0.00021 2.07187 R16 2.05404 0.00014 -0.00005 0.00030 0.00026 2.05430 R17 2.04788 0.00109 0.00054 0.00308 0.00362 2.05150 A1 1.93008 0.00160 0.00044 0.01318 0.01359 1.94367 A2 1.93591 0.00006 0.00019 -0.00026 -0.00009 1.93582 A3 1.95565 -0.00002 0.00070 -0.00041 0.00027 1.95592 A4 1.88764 -0.00054 -0.00040 -0.00189 -0.00232 1.88533 A5 1.88278 -0.00055 -0.00050 -0.00220 -0.00273 1.88005 A6 1.86902 -0.00064 -0.00051 -0.00922 -0.00973 1.85929 A7 2.02237 0.00001 0.00107 -0.00096 -0.00021 2.02216 A8 2.08751 0.00361 0.00129 0.01589 0.01686 2.10437 A9 2.17247 -0.00361 -0.00241 -0.01310 -0.01582 2.15665 A10 1.98369 -0.00043 -0.00393 0.01037 0.00605 1.98974 A11 1.93499 -0.00004 0.00144 0.00892 0.00996 1.94494 A12 1.86419 0.00010 0.00032 -0.01167 -0.01135 1.85283 A13 1.90120 0.00204 0.00015 0.02132 0.02127 1.92247 A14 1.88054 -0.00013 0.00093 -0.00411 -0.00300 1.87754 A15 1.89648 -0.00169 0.00142 -0.02815 -0.02667 1.86982 A16 1.95011 -0.00014 -0.00007 -0.00004 -0.00011 1.95000 A17 1.93865 0.00034 0.00023 0.00164 0.00187 1.94052 A18 1.91500 0.00122 0.00013 0.00915 0.00926 1.92426 A19 1.88922 -0.00027 -0.00069 -0.00405 -0.00474 1.88448 A20 1.88447 -0.00036 0.00023 -0.00069 -0.00048 1.88399 A21 1.88436 -0.00086 0.00018 -0.00647 -0.00631 1.87805 A22 1.96244 -0.00010 0.00071 0.00025 0.00095 1.96339 A23 1.92603 0.00027 -0.00024 0.00295 0.00271 1.92874 A24 1.92403 -0.00008 0.00027 -0.00109 -0.00082 1.92321 A25 1.87586 0.00005 -0.00035 0.00117 0.00082 1.87668 A26 1.88694 -0.00006 -0.00015 -0.00254 -0.00270 1.88424 A27 1.88615 -0.00008 -0.00028 -0.00083 -0.00111 1.88504 A28 2.10434 0.00101 0.00066 0.00694 0.00759 2.11192 A29 2.14908 -0.00073 -0.00068 -0.00390 -0.00459 2.14449 A30 2.02977 -0.00028 0.00002 -0.00305 -0.00304 2.02674 D1 -3.05859 -0.00016 0.00394 -0.01861 -0.01488 -3.07347 D2 0.04100 0.00023 0.00190 0.02690 0.02902 0.07002 D3 -0.96434 0.00025 0.00385 -0.01247 -0.00882 -0.97316 D4 2.13525 0.00063 0.00182 0.03303 0.03507 2.17032 D5 1.12339 -0.00054 0.00381 -0.02463 -0.02104 1.10234 D6 -2.06020 -0.00016 0.00177 0.02088 0.02285 -2.03736 D7 2.99563 -0.00078 -0.00548 -0.03992 -0.04559 2.95003 D8 -1.13914 0.00156 -0.00710 0.00276 -0.00455 -1.14368 D9 0.92420 -0.00044 -0.00448 -0.03314 -0.03785 0.88635 D10 -0.10167 -0.00139 -0.00335 -0.08872 -0.09184 -0.19351 D11 2.04675 0.00095 -0.00497 -0.04604 -0.05080 1.99596 D12 -2.17310 -0.00105 -0.00235 -0.08194 -0.08410 -2.25719 D13 0.02643 -0.00008 0.00081 -0.01935 -0.01855 0.00787 D14 -3.11589 -0.00038 0.00090 -0.02861 -0.02772 3.13958 D15 3.12218 0.00046 -0.00140 0.03072 0.02933 -3.13168 D16 -0.02014 0.00016 -0.00130 0.02146 0.02017 0.00003 D17 -1.00980 0.00069 0.00101 0.03944 0.04053 -0.96927 D18 1.10179 0.00049 0.00024 0.03538 0.03570 1.13748 D19 -3.09930 0.00043 0.00069 0.03426 0.03502 -3.06428 D20 3.10657 -0.00050 0.00190 0.00420 0.00605 3.11261 D21 -1.06503 -0.00070 0.00113 0.00014 0.00121 -1.06382 D22 1.01707 -0.00077 0.00157 -0.00099 0.00053 1.01759 D23 1.05223 0.00048 -0.00035 0.02837 0.02800 1.08023 D24 -3.11937 0.00028 -0.00112 0.02431 0.02317 -3.09621 D25 -1.03727 0.00021 -0.00068 0.02318 0.02248 -1.01479 D26 1.02493 -0.00074 0.00320 -0.03015 -0.02701 0.99792 D27 3.11910 -0.00055 0.00307 -0.02646 -0.02345 3.09565 D28 -1.08195 -0.00054 0.00274 -0.02632 -0.02363 -1.10559 D29 -3.06293 0.00014 -0.00071 0.00460 0.00401 -3.05892 D30 -0.96876 0.00033 -0.00084 0.00829 0.00757 -0.96119 D31 1.11337 0.00035 -0.00117 0.00843 0.00738 1.12076 D32 -1.01870 0.00018 0.00124 -0.00419 -0.00301 -1.02171 D33 1.07547 0.00036 0.00110 -0.00050 0.00054 1.07602 D34 -3.12558 0.00038 0.00077 -0.00035 0.00036 -3.12522 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.142120 0.001800 NO RMS Displacement 0.036128 0.001200 NO Predicted change in Energy=-4.627422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042320 0.096063 0.046697 2 6 0 -0.050756 -0.030149 1.552492 3 6 0 1.275509 -0.057113 2.299971 4 6 0 1.137154 0.082149 3.822942 5 1 0 0.585363 0.987506 4.098945 6 1 0 0.611916 -0.778568 4.253379 7 1 0 2.126984 0.134222 4.290615 8 6 0 2.093213 -1.320687 1.953370 9 1 0 2.286296 -1.413228 0.879571 10 1 0 3.063878 -1.301863 2.462972 11 1 0 1.556825 -2.219710 2.279111 12 1 0 1.849359 0.810249 1.937476 13 6 0 -1.242106 -0.112946 2.156195 14 1 0 -2.163937 -0.098740 1.580184 15 1 0 -1.352184 -0.206193 3.232175 16 1 0 -0.949436 0.177333 -0.408593 17 1 0 0.620752 0.986155 -0.237328 18 1 0 0.549312 -0.764099 -0.408530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513939 0.000000 3 C 2.573221 1.522640 0.000000 4 C 3.931779 2.564895 1.535570 0.000000 5 H 4.184529 2.815083 2.191766 1.095592 0.000000 6 H 4.334235 2.879940 2.185556 1.096351 1.773012 7 H 4.728438 3.502412 2.173541 1.095989 1.772406 8 C 3.138271 2.534322 1.544470 2.525331 3.493545 9 H 2.829677 2.797774 2.208681 3.495728 4.361314 10 H 4.113684 3.485279 2.185002 2.734460 3.749753 11 H 3.555307 2.811845 2.180917 2.803229 3.813367 12 H 2.711180 2.113035 1.101374 2.142976 2.510190 13 C 2.478592 1.338144 2.522336 2.911527 2.885293 14 H 2.693900 2.114476 3.514202 3.994983 3.883650 15 H 3.490454 2.132145 2.792132 2.574675 2.435220 16 H 1.094291 2.167148 3.513071 4.718984 4.830103 17 H 1.098872 2.165006 2.820462 4.191621 4.336418 18 H 1.097338 2.178157 2.891915 4.355118 4.835985 6 7 8 9 10 6 H 0.000000 7 H 1.769182 0.000000 8 C 2.788938 2.753292 0.000000 9 H 3.819544 3.749027 1.094937 0.000000 10 H 3.080829 2.506070 1.096467 1.767539 0.000000 11 H 2.620587 3.148369 1.096386 1.772358 1.774107 12 H 3.069041 2.464011 2.144902 2.500785 2.492433 13 C 2.877261 3.995949 3.553045 3.971162 4.477626 14 H 3.913247 5.080621 4.444743 4.692900 5.436623 15 H 2.286517 3.652504 3.840338 4.497801 4.614517 16 H 5.008548 5.616830 4.132874 3.828736 5.151756 17 H 4.825016 4.847349 3.505541 3.127066 4.300641 18 H 4.662352 5.037658 2.876107 2.257807 3.854576 11 12 13 14 15 11 H 0.000000 12 H 3.063160 0.000000 13 C 3.505365 3.233772 0.000000 14 H 4.339480 4.130431 1.087089 0.000000 15 H 3.664003 3.599899 1.085608 1.843790 0.000000 16 H 4.387587 3.706464 2.597702 2.346586 3.683000 17 H 4.181659 2.504035 3.226022 3.497834 4.165527 18 H 3.218277 3.110055 3.195465 3.429199 4.145079 16 17 18 16 H 0.000000 17 H 1.774547 0.000000 18 H 1.769898 1.760058 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 1.847638 -0.795228 0.316590 2 6 0 0.765184 0.225458 0.036407 3 6 0 -0.656944 -0.206979 0.366528 4 6 0 -1.683320 0.934280 0.321163 5 1 0 -1.396660 1.763835 0.976896 6 1 0 -1.792160 1.329018 -0.695852 7 1 0 -2.666618 0.573230 0.643592 8 6 0 -1.116706 -1.372218 -0.536925 9 1 0 -0.454158 -2.241323 -0.469291 10 1 0 -2.123826 -1.702106 -0.255635 11 1 0 -1.145869 -1.050072 -1.584510 12 1 0 -0.629357 -0.588582 1.399312 13 6 0 1.074858 1.423677 -0.472519 14 1 0 2.104797 1.685663 -0.701325 15 1 0 0.329182 2.182264 -0.689442 16 1 0 2.842800 -0.385543 0.118384 17 1 0 1.817062 -1.121565 1.365440 18 1 0 1.730548 -1.698753 -0.295033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912946 2.9083100 2.0489100 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 242.8704169282 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= 3.06D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.000645 -0.001327 -0.007070 Ang= -0.83 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) = -235.851809845 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0103 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 -0.000335985 0.000923901 0.000820562 2 6 -0.001363733 -0.001531255 -0.001343439 3 6 -0.000373545 0.000777680 0.000999690 4 6 0.000814694 0.000197705 -0.000589253 5 1 0.000026899 -0.000195079 -0.000378279 6 1 0.000265049 -0.000111585 0.000365527 7 1 -0.000095638 -0.000201722 0.000004261 8 6 -0.000034334 0.000067468 0.000602689 9 1 -0.000225784 0.000265409 0.000181548 10 1 -0.000171102 0.000023875 0.000008126 11 1 0.000195099 -0.000417893 -0.000108660 12 1 0.001031648 0.000241255 0.000177613 13 6 0.000525517 -0.000438409 -0.000374888 14 1 -0.000284853 0.000193463 0.000068257 15 1 0.000002606 0.000320626 -0.000370948 16 1 0.000059708 0.000000700 -0.000041088 17 1 0.000036243 -0.000008541 -0.000192428 18 1 -0.000072489 -0.000107600 0.000170710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531255 RMS 0.000507078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857622 RMS 0.000375158 Search for a local minimum. Step number 4 out of a maximum of 91 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= -4.25D-04 DEPred=-4.63D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8928D-01 Trust test= 9.19D-01 RLast= 1.96D-01 DXMaxT set to 5.89D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00237 0.00286 0.01303 Eigenvalues --- 0.03291 0.03292 0.03779 0.04919 0.05315 Eigenvalues --- 0.05354 0.05507 0.05561 0.05826 0.06794 Eigenvalues --- 0.06875 0.13513 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16096 0.16250 0.18751 0.19416 0.24163 Eigenvalues --- 0.26069 0.26811 0.28469 0.29211 0.32000 Eigenvalues --- 0.34290 0.34781 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35299 0.35824 0.62656 RFO step: Lambda=-1.50139324D-04 EMin= 2.26883092D-03 Quartic linear search produced a step of -0.03309. Iteration 1 RMS(Cart)= 0.04062786 RMS(Int)= 0.00037842 Iteration 2 RMS(Cart)= 0.00066180 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86093 -0.00071 0.00036 -0.00313 -0.00277 2.85816 R2 2.06791 -0.00004 -0.00006 -0.00002 -0.00008 2.06783 R3 2.07657 0.00006 -0.00003 -0.00020 -0.00023 2.07633 R4 2.07367 -0.00002 -0.00012 0.00034 0.00021 2.07388 R5 2.87737 0.00186 0.00070 0.00444 0.00514 2.88251 R6 2.52873 -0.00053 0.00023 -0.00340 -0.00317 2.52556 R7 2.90181 -0.00071 0.00015 -0.00249 -0.00234 2.89946 R8 2.91863 -0.00023 0.00028 -0.00273 -0.00245 2.91618 R9 2.08129 0.00067 -0.00002 0.00121 0.00119 2.08248 R10 2.07037 -0.00027 -0.00003 -0.00095 -0.00099 2.06938 R11 2.07180 0.00010 -0.00005 0.00011 0.00006 2.07186 R12 2.07112 -0.00009 -0.00002 -0.00044 -0.00046 2.07066 R13 2.06913 -0.00024 -0.00009 -0.00028 -0.00038 2.06876 R14 2.07202 -0.00015 -0.00003 -0.00060 -0.00063 2.07139 R15 2.07187 0.00022 -0.00001 0.00022 0.00021 2.07208 R16 2.05430 0.00021 -0.00001 0.00080 0.00079 2.05509 R17 2.05150 -0.00040 -0.00012 -0.00059 -0.00071 2.05079 A1 1.94367 0.00009 -0.00045 0.00201 0.00156 1.94523 A2 1.93582 0.00033 0.00000 0.00162 0.00162 1.93743 A3 1.95592 -0.00037 -0.00001 -0.00423 -0.00424 1.95168 A4 1.88533 -0.00011 0.00008 0.00055 0.00062 1.88595 A5 1.88005 0.00003 0.00009 0.00007 0.00016 1.88021 A6 1.85929 0.00002 0.00032 -0.00000 0.00032 1.85961 A7 2.02216 0.00014 0.00001 0.00143 0.00142 2.02358 A8 2.10437 -0.00053 -0.00056 0.00001 -0.00057 2.10380 A9 2.15665 0.00039 0.00052 -0.00142 -0.00091 2.15574 A10 1.98974 0.00092 -0.00020 0.00893 0.00874 1.99848 A11 1.94494 -0.00022 -0.00033 -0.00034 -0.00067 1.94428 A12 1.85283 0.00011 0.00038 0.00428 0.00465 1.85749 A13 1.92247 -0.00060 -0.00070 -0.00035 -0.00107 1.92141 A14 1.87754 -0.00031 0.00010 -0.00499 -0.00493 1.87260 A15 1.86982 0.00009 0.00088 -0.00876 -0.00790 1.86192 A16 1.95000 -0.00050 0.00000 -0.00370 -0.00369 1.94630 A17 1.94052 0.00051 -0.00006 0.00254 0.00248 1.94300 A18 1.92426 0.00001 -0.00031 0.00118 0.00087 1.92513 A19 1.88448 0.00007 0.00016 0.00128 0.00144 1.88592 A20 1.88399 0.00024 0.00002 0.00180 0.00182 1.88581 A21 1.87805 -0.00033 0.00021 -0.00311 -0.00290 1.87515 A22 1.96339 -0.00056 -0.00003 -0.00557 -0.00560 1.95779 A23 1.92874 -0.00011 -0.00009 -0.00044 -0.00054 1.92820 A24 1.92321 0.00072 0.00003 0.00417 0.00420 1.92741 A25 1.87668 0.00024 -0.00003 0.00176 0.00173 1.87841 A26 1.88424 -0.00009 0.00009 -0.00015 -0.00006 1.88418 A27 1.88504 -0.00021 0.00004 0.00038 0.00041 1.88545 A28 2.11192 0.00025 -0.00025 0.00206 0.00179 2.11371 A29 2.14449 -0.00009 0.00015 -0.00222 -0.00208 2.14241 A30 2.02674 -0.00015 0.00010 0.00025 0.00033 2.02706 D1 -3.07347 0.00007 0.00049 0.01800 0.01850 -3.05497 D2 0.07002 -0.00019 -0.00096 0.00549 0.00452 0.07453 D3 -0.97316 0.00022 0.00029 0.02114 0.02144 -0.95172 D4 2.17032 -0.00004 -0.00116 0.00863 0.00746 2.17779 D5 1.10234 0.00023 0.00070 0.01943 0.02014 1.12248 D6 -2.03736 -0.00003 -0.00076 0.00692 0.00616 -2.03120 D7 2.95003 -0.00013 0.00151 -0.06988 -0.06836 2.88168 D8 -1.14368 -0.00040 0.00015 -0.06349 -0.06332 -1.20701 D9 0.88635 -0.00034 0.00125 -0.07163 -0.07039 0.81597 D10 -0.19351 0.00013 0.00304 -0.05695 -0.05391 -0.24743 D11 1.99596 -0.00013 0.00168 -0.05057 -0.04888 1.94707 D12 -2.25719 -0.00007 0.00278 -0.05870 -0.05594 -2.31314 D13 0.00787 -0.00004 0.00061 0.00246 0.00306 0.01094 D14 3.13958 0.00039 0.00092 0.01340 0.01431 -3.12930 D15 -3.13168 -0.00032 -0.00097 -0.01105 -0.01202 3.13949 D16 0.00003 0.00011 -0.00067 -0.00011 -0.00077 -0.00074 D17 -0.96927 -0.00017 -0.00134 0.02046 0.01913 -0.95013 D18 1.13748 -0.00007 -0.00118 0.02132 0.02015 1.15763 D19 -3.06428 -0.00016 -0.00116 0.01983 0.01868 -3.04561 D20 3.11261 -0.00010 -0.00020 0.01424 0.01405 3.12666 D21 -1.06382 -0.00000 -0.00004 0.01510 0.01506 -1.04876 D22 1.01759 -0.00008 -0.00002 0.01361 0.01360 1.03119 D23 1.08023 0.00030 -0.00093 0.02771 0.02677 1.10700 D24 -3.09621 0.00039 -0.00077 0.02857 0.02779 -3.06842 D25 -1.01479 0.00031 -0.00074 0.02707 0.02632 -0.98847 D26 0.99792 -0.00011 0.00089 -0.00169 -0.00079 0.99713 D27 3.09565 -0.00025 0.00078 -0.00351 -0.00273 3.09292 D28 -1.10559 -0.00012 0.00078 -0.00067 0.00012 -1.10546 D29 -3.05892 0.00047 -0.00013 0.00956 0.00941 -3.04951 D30 -0.96119 0.00033 -0.00025 0.00774 0.00748 -0.95371 D31 1.12076 0.00046 -0.00024 0.01058 0.01033 1.13108 D32 -1.02171 -0.00017 0.00010 -0.00152 -0.00142 -1.02313 D33 1.07602 -0.00031 -0.00002 -0.00333 -0.00335 1.07267 D34 -3.12522 -0.00018 -0.00001 -0.00049 -0.00050 -3.12572 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.138610 0.001800 NO RMS Displacement 0.040600 0.001200 NO Predicted change in Energy=-7.783952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038214 0.134247 0.045908 2 6 0 -0.052658 -0.046002 1.544848 3 6 0 1.274817 -0.069391 2.295836 4 6 0 1.149910 0.108043 3.814746 5 1 0 0.594245 1.016882 4.068570 6 1 0 0.635909 -0.744136 4.274792 7 1 0 2.143088 0.178441 4.272243 8 6 0 2.080343 -1.346143 1.975806 9 1 0 2.269715 -1.457211 0.903306 10 1 0 3.051422 -1.324297 2.483779 11 1 0 1.538638 -2.236199 2.317372 12 1 0 1.863806 0.780200 1.914132 13 6 0 -1.241698 -0.160237 2.144247 14 1 0 -2.164948 -0.136486 1.570034 15 1 0 -1.349075 -0.279542 3.217542 16 1 0 -0.953593 0.227824 -0.406800 17 1 0 0.614927 1.034254 -0.208336 18 1 0 0.547399 -0.709865 -0.436382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512471 0.000000 3 C 2.575429 1.525359 0.000000 4 C 3.929465 2.573390 1.534330 0.000000 5 H 4.155723 2.813785 2.187636 1.095070 0.000000 6 H 4.360305 2.900709 2.186264 1.096380 1.773541 7 H 4.721690 3.508612 2.172901 1.095747 1.772958 8 C 3.175902 2.534913 1.543175 2.522313 3.488845 9 H 2.871841 2.792222 2.203408 3.490052 4.352842 10 H 4.141255 3.485820 2.183217 2.727419 3.745717 11 H 3.609687 2.815312 2.182916 2.808685 3.813281 12 H 2.690781 2.119390 1.102003 2.138639 2.511853 13 C 2.475463 1.336466 2.522712 2.929561 2.908491 14 H 2.692616 2.114376 3.516144 4.010836 3.896933 15 H 3.486410 2.129118 2.788998 2.598423 2.486254 16 H 1.094249 2.166932 3.515450 4.718106 4.800766 17 H 1.098749 2.164781 2.815025 4.162843 4.276992 18 H 1.097451 2.173949 2.899027 4.370821 4.824774 6 7 8 9 10 6 H 0.000000 7 H 1.767129 0.000000 8 C 2.781032 2.757157 0.000000 9 H 3.813753 3.747149 1.094739 0.000000 10 H 3.062518 2.506370 1.096134 1.768227 0.000000 11 H 2.621577 3.165022 1.096500 1.772252 1.774196 12 H 3.066602 2.449653 2.138229 2.488481 2.482707 13 C 2.899236 4.012461 3.531387 3.943614 4.461075 14 H 3.940780 5.095123 4.432878 4.674941 5.427369 15 H 2.296472 3.676594 3.800059 4.454013 4.581952 16 H 5.038703 5.611178 4.166407 3.865933 5.177323 17 H 4.823023 4.810746 3.547423 3.190842 4.329752 18 H 4.712129 5.050391 2.928039 2.306439 3.895509 11 12 13 14 15 11 H 0.000000 12 H 3.060555 0.000000 13 C 3.474171 3.252926 0.000000 14 H 4.322483 4.146031 1.087508 0.000000 15 H 3.602457 3.625539 1.085232 1.844016 0.000000 16 H 4.438890 3.691826 2.596427 2.346908 3.680990 17 H 4.234183 2.475705 3.226222 3.501562 4.161731 18 H 3.300819 3.078658 3.187883 3.422177 4.139197 16 17 18 16 H 0.000000 17 H 1.774816 0.000000 18 H 1.770061 1.760260 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 1.854343 -0.787742 0.346910 2 6 0 0.769843 0.215930 0.024310 3 6 0 -0.655660 -0.211060 0.359484 4 6 0 -1.678473 0.932624 0.362594 5 1 0 -1.368020 1.747251 1.025300 6 1 0 -1.816664 1.346679 -0.643145 7 1 0 -2.653900 0.569401 0.705045 8 6 0 -1.135197 -1.348481 -0.566640 9 1 0 -0.476583 -2.221873 -0.523448 10 1 0 -2.141236 -1.677007 -0.281219 11 1 0 -1.172927 -1.004689 -1.607166 12 1 0 -0.624933 -0.625810 1.379999 13 6 0 1.078916 1.401977 -0.508520 14 1 0 2.110132 1.666725 -0.730280 15 1 0 0.331358 2.152709 -0.743648 16 1 0 2.850268 -0.374960 0.159494 17 1 0 1.805813 -1.095022 1.400700 18 1 0 1.754066 -1.702887 -0.250463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5099753 2.8638075 2.0591505 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 242.7393242829 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= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001505 -0.001519 0.001924 Ang= -0.33 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) = -235.851852012 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0103 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 0.000452912 -0.000164722 0.000315635 2 6 0.000660486 0.000898780 -0.000230464 3 6 0.000663499 0.000675624 -0.000264255 4 6 -0.000605156 -0.000079761 -0.000375126 5 1 -0.000168458 0.000017176 0.000107198 6 1 -0.000056572 -0.000035802 0.000346597 7 1 0.000104188 -0.000117402 -0.000135106 8 6 -0.000250832 -0.000519368 -0.000055240 9 1 -0.000031858 -0.000138534 -0.000152988 10 1 0.000132468 -0.000065146 -0.000045280 11 1 0.000108926 -0.000197011 -0.000039080 12 1 -0.000116350 0.000277771 -0.000012050 13 6 -0.000941442 -0.000110022 0.000563908 14 1 -0.000017653 -0.000150647 0.000185472 15 1 -0.000106391 -0.000046774 0.000096025 16 1 0.000024047 -0.000153865 0.000009034 17 1 -0.000043710 0.000004621 -0.000049222 18 1 0.000191895 -0.000094919 -0.000265057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941442 RMS 0.000313406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353755 RMS 0.000270364 Search for a local minimum. Step number 5 out of a maximum of 91 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 2 3 4 5 DE= -4.22D-05 DEPred=-7.78D-05 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.9105D-01 5.0463D-01 Trust test= 5.42D-01 RLast= 1.68D-01 DXMaxT set to 5.89D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00187 0.00237 0.00237 0.00353 0.01567 Eigenvalues --- 0.03279 0.03349 0.04104 0.05039 0.05340 Eigenvalues --- 0.05360 0.05500 0.05541 0.05854 0.06794 Eigenvalues --- 0.06853 0.12646 0.15754 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16076 0.16511 0.18810 0.19539 0.23985 Eigenvalues --- 0.26209 0.27010 0.28828 0.29331 0.31960 Eigenvalues --- 0.34283 0.34732 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34852 Eigenvalues --- 0.35399 0.35724 0.64845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.51561608D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95995 0.04005 Iteration 1 RMS(Cart)= 0.00935427 RMS(Int)= 0.00007974 Iteration 2 RMS(Cart)= 0.00008493 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85816 -0.00002 0.00011 -0.00148 -0.00137 2.85679 R2 2.06783 -0.00004 0.00000 0.00008 0.00008 2.06791 R3 2.07633 -0.00001 0.00001 0.00037 0.00038 2.07671 R4 2.07388 0.00028 -0.00001 0.00077 0.00076 2.07465 R5 2.88251 -0.00050 -0.00021 -0.00157 -0.00178 2.88073 R6 2.52556 0.00135 0.00013 0.00195 0.00207 2.52763 R7 2.89946 -0.00002 0.00009 -0.00118 -0.00109 2.89838 R8 2.91618 0.00080 0.00010 0.00188 0.00198 2.91816 R9 2.08248 0.00016 -0.00005 0.00118 0.00113 2.08362 R10 2.06938 0.00012 0.00004 0.00035 0.00039 2.06977 R11 2.07186 0.00020 -0.00000 0.00079 0.00079 2.07265 R12 2.07066 0.00003 0.00002 0.00019 0.00021 2.07087 R13 2.06876 0.00016 0.00002 0.00027 0.00029 2.06904 R14 2.07139 0.00009 0.00003 0.00032 0.00034 2.07174 R15 2.07208 0.00009 -0.00001 0.00058 0.00057 2.07265 R16 2.05509 -0.00009 -0.00003 -0.00015 -0.00018 2.05491 R17 2.05079 0.00011 0.00003 0.00020 0.00023 2.05102 A1 1.94523 -0.00007 -0.00006 0.00055 0.00049 1.94572 A2 1.93743 0.00005 -0.00006 0.00125 0.00118 1.93862 A3 1.95168 0.00023 0.00017 0.00147 0.00164 1.95333 A4 1.88595 0.00002 -0.00003 -0.00053 -0.00056 1.88539 A5 1.88021 -0.00010 -0.00001 -0.00140 -0.00141 1.87880 A6 1.85961 -0.00013 -0.00001 -0.00156 -0.00157 1.85803 A7 2.02358 -0.00071 -0.00006 -0.00221 -0.00228 2.02130 A8 2.10380 0.00081 0.00002 0.00284 0.00285 2.10665 A9 2.15574 -0.00010 0.00004 -0.00053 -0.00051 2.15523 A10 1.99848 -0.00028 -0.00035 -0.00242 -0.00277 1.99571 A11 1.94428 -0.00033 0.00003 -0.00138 -0.00135 1.94292 A12 1.85749 0.00012 -0.00019 0.00102 0.00083 1.85832 A13 1.92141 0.00038 0.00004 -0.00001 0.00003 1.92143 A14 1.87260 0.00001 0.00020 0.00091 0.00110 1.87371 A15 1.86192 0.00012 0.00032 0.00240 0.00271 1.86463 A16 1.94630 0.00010 0.00015 0.00052 0.00067 1.94697 A17 1.94300 0.00043 -0.00010 0.00312 0.00302 1.94602 A18 1.92513 -0.00035 -0.00003 -0.00139 -0.00143 1.92370 A19 1.88592 -0.00024 -0.00006 -0.00134 -0.00140 1.88452 A20 1.88581 0.00013 -0.00007 0.00059 0.00052 1.88633 A21 1.87515 -0.00009 0.00012 -0.00163 -0.00152 1.87363 A22 1.95779 0.00002 0.00022 0.00028 0.00051 1.95830 A23 1.92820 0.00010 0.00002 0.00052 0.00054 1.92874 A24 1.92741 0.00026 -0.00017 0.00255 0.00238 1.92979 A25 1.87841 -0.00008 -0.00007 -0.00099 -0.00106 1.87735 A26 1.88418 -0.00018 0.00000 -0.00155 -0.00155 1.88264 A27 1.88545 -0.00015 -0.00002 -0.00099 -0.00100 1.88445 A28 2.11371 0.00018 -0.00007 0.00181 0.00174 2.11545 A29 2.14241 0.00001 0.00008 0.00019 0.00027 2.14268 A30 2.02706 -0.00019 -0.00001 -0.00200 -0.00201 2.02505 D1 -3.05497 -0.00021 -0.00074 -0.02442 -0.02516 -3.08013 D2 0.07453 0.00001 -0.00018 -0.01623 -0.01641 0.05812 D3 -0.95172 -0.00021 -0.00086 -0.02387 -0.02473 -0.97645 D4 2.17779 0.00001 -0.00030 -0.01568 -0.01598 2.16181 D5 1.12248 -0.00019 -0.00081 -0.02403 -0.02484 1.09764 D6 -2.03120 0.00003 -0.00025 -0.01584 -0.01609 -2.04729 D7 2.88168 0.00014 0.00274 0.00233 0.00506 2.88674 D8 -1.20701 0.00016 0.00254 -0.00081 0.00172 -1.20529 D9 0.81597 0.00021 0.00282 0.00192 0.00473 0.82070 D10 -0.24743 -0.00009 0.00216 -0.00615 -0.00399 -0.25141 D11 1.94707 -0.00007 0.00196 -0.00929 -0.00733 1.93975 D12 -2.31314 -0.00003 0.00224 -0.00656 -0.00431 -2.31745 D13 0.01094 -0.00000 -0.00012 -0.00325 -0.00338 0.00756 D14 -3.12930 -0.00014 -0.00057 -0.00353 -0.00411 -3.13341 D15 3.13949 0.00023 0.00048 0.00557 0.00605 -3.13764 D16 -0.00074 0.00009 0.00003 0.00528 0.00532 0.00458 D17 -0.95013 -0.00012 -0.00077 0.00588 0.00512 -0.94502 D18 1.15763 -0.00007 -0.00081 0.00669 0.00588 1.16351 D19 -3.04561 -0.00012 -0.00075 0.00573 0.00498 -3.04062 D20 3.12666 0.00022 -0.00056 0.00967 0.00911 3.13577 D21 -1.04876 0.00028 -0.00060 0.01048 0.00987 -1.03889 D22 1.03119 0.00022 -0.00054 0.00952 0.00898 1.04017 D23 1.10700 -0.00013 -0.00107 0.00633 0.00526 1.11226 D24 -3.06842 -0.00007 -0.00111 0.00714 0.00602 -3.06240 D25 -0.98847 -0.00013 -0.00105 0.00618 0.00513 -0.98334 D26 0.99713 0.00008 0.00003 -0.00677 -0.00674 0.99038 D27 3.09292 0.00006 0.00011 -0.00749 -0.00738 3.08554 D28 -1.10546 0.00011 -0.00000 -0.00676 -0.00676 -1.11223 D29 -3.04951 -0.00024 -0.00038 -0.01105 -0.01143 -3.06094 D30 -0.95371 -0.00026 -0.00030 -0.01177 -0.01207 -0.96578 D31 1.13108 -0.00021 -0.00041 -0.01103 -0.01145 1.11964 D32 -1.02313 0.00003 0.00006 -0.00866 -0.00860 -1.03173 D33 1.07267 0.00002 0.00013 -0.00937 -0.00924 1.06343 D34 -3.12572 0.00007 0.00002 -0.00864 -0.00862 -3.13434 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.043211 0.001800 NO RMS Displacement 0.009359 0.001200 NO Predicted change in Energy=-2.266625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042282 0.135848 0.047142 2 6 0 -0.051358 -0.040088 1.545692 3 6 0 1.275889 -0.067272 2.295043 4 6 0 1.148429 0.107957 3.813416 5 1 0 0.589240 1.014587 4.068287 6 1 0 0.637605 -0.745794 4.275085 7 1 0 2.141520 0.181027 4.270945 8 6 0 2.075640 -1.348723 1.974257 9 1 0 2.257304 -1.465215 0.900844 10 1 0 3.050937 -1.328130 2.474539 11 1 0 1.535377 -2.237433 2.322513 12 1 0 1.867289 0.781920 1.914446 13 6 0 -1.240584 -0.157712 2.146512 14 1 0 -2.165248 -0.136918 1.574647 15 1 0 -1.347077 -0.277825 3.219927 16 1 0 -0.949061 0.207485 -0.410658 17 1 0 0.602012 1.046036 -0.209665 18 1 0 0.570266 -0.699369 -0.431327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511746 0.000000 3 C 2.572178 1.524418 0.000000 4 C 3.925450 2.569820 1.533756 0.000000 5 H 4.152223 2.808237 2.187762 1.095277 0.000000 6 H 4.359725 2.902115 2.188233 1.096799 1.773146 7 H 4.716922 3.504940 2.171441 1.095857 1.773546 8 C 3.170531 2.533834 1.544222 2.522725 3.489926 9 H 2.863308 2.788680 2.204815 3.491067 4.354831 10 H 4.133702 3.485117 2.184668 2.733948 3.753440 11 H 3.610970 2.819486 2.185792 2.805953 3.810320 12 H 2.689774 2.119642 1.102604 2.139409 2.515268 13 C 2.477757 1.337564 2.522475 2.925155 2.900994 14 H 2.698307 2.116304 3.516425 4.006557 3.889912 15 H 3.488268 2.130368 2.789211 2.593956 2.477775 16 H 1.094291 2.166672 3.513788 4.717220 4.804033 17 H 1.098949 2.165141 2.822610 4.166983 4.278087 18 H 1.097855 2.174781 2.886268 4.359345 4.815032 6 7 8 9 10 6 H 0.000000 7 H 1.766571 0.000000 8 C 2.779439 2.760299 0.000000 9 H 3.811364 3.752478 1.094891 0.000000 10 H 3.066798 2.516280 1.096316 1.767812 0.000000 11 H 2.616012 3.164292 1.096801 1.771621 1.773941 12 H 3.068982 2.447317 2.141642 2.495820 2.483352 13 C 2.899010 4.008315 3.527821 3.936556 4.460340 14 H 3.939426 5.091106 4.428690 4.666621 5.425622 15 H 2.295935 3.672260 3.796513 4.447427 4.582714 16 H 5.038098 5.609794 4.154325 3.846913 5.165506 17 H 4.829586 4.816035 3.560333 3.206182 4.340375 18 H 4.707123 5.035404 2.911125 2.281951 3.872096 11 12 13 14 15 11 H 0.000000 12 H 3.064829 0.000000 13 C 3.473064 3.255094 0.000000 14 H 4.320427 4.149829 1.087412 0.000000 15 H 3.599161 3.627601 1.085351 1.842879 0.000000 16 H 4.429478 3.697013 2.599514 2.353542 3.684438 17 H 4.250207 2.486470 3.224242 3.498696 4.160968 18 H 3.298593 3.062538 3.196533 3.438505 4.145547 16 17 18 16 H 0.000000 17 H 1.774652 0.000000 18 H 1.769510 1.759710 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 1.852896 -0.785998 0.346584 2 6 0 0.768923 0.218435 0.028003 3 6 0 -0.654560 -0.212822 0.362016 4 6 0 -1.677654 0.929845 0.362868 5 1 0 -1.366518 1.748012 1.021220 6 1 0 -1.821518 1.341308 -0.643595 7 1 0 -2.651511 0.566030 0.709487 8 6 0 -1.129838 -1.349650 -0.568766 9 1 0 -0.464783 -2.218693 -0.533347 10 1 0 -2.132079 -1.688087 -0.280874 11 1 0 -1.175374 -1.002904 -1.608317 12 1 0 -0.624097 -0.627790 1.383098 13 6 0 1.073697 1.404702 -0.509550 14 1 0 2.102842 1.672761 -0.736419 15 1 0 0.323702 2.153176 -0.744670 16 1 0 2.847966 -0.381655 0.137265 17 1 0 1.820890 -1.079547 1.405118 18 1 0 1.739696 -1.709681 -0.235893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029645 2.8703899 2.0626983 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 242.7853248115 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= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000069 -0.000328 -0.000910 Ang= 0.11 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) = -235.851875221 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0103 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 0.000026898 0.000012178 -0.000398144 2 6 -0.000322108 -0.000098737 -0.000000079 3 6 0.000457888 0.000291651 -0.000028692 4 6 -0.000082852 0.000025633 0.000350701 5 1 0.000032768 -0.000003878 0.000013397 6 1 0.000013746 0.000061771 -0.000079960 7 1 0.000032971 -0.000026166 -0.000003434 8 6 0.000059502 -0.000314660 -0.000091533 9 1 -0.000006711 -0.000004845 -0.000020320 10 1 0.000016087 0.000019304 0.000001799 11 1 -0.000046059 0.000193492 -0.000005525 12 1 -0.000152491 -0.000191985 0.000111265 13 6 -0.000061056 0.000061115 0.000011227 14 1 0.000056172 -0.000083980 -0.000072128 15 1 0.000052325 0.000042808 0.000002670 16 1 -0.000014958 -0.000021157 0.000032373 17 1 -0.000068722 -0.000007571 0.000108690 18 1 0.000006599 0.000045027 0.000067691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457888 RMS 0.000135337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404025 RMS 0.000090140 Search for a local minimum. Step number 6 out of a maximum of 91 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 2 3 4 5 6 DE= -2.32D-05 DEPred=-2.27D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 9.9105D-01 1.9428D-01 Trust test= 1.02D+00 RLast= 6.48D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00237 0.00256 0.00352 0.01539 Eigenvalues --- 0.03248 0.03344 0.03997 0.05027 0.05324 Eigenvalues --- 0.05355 0.05489 0.05538 0.05843 0.06803 Eigenvalues --- 0.06874 0.14384 0.15741 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16043 Eigenvalues --- 0.16252 0.16798 0.18846 0.19322 0.24957 Eigenvalues --- 0.26651 0.27259 0.28525 0.29173 0.32553 Eigenvalues --- 0.34474 0.34790 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.35093 Eigenvalues --- 0.35466 0.36039 0.65351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.62812474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53075 -0.45069 -0.08006 Iteration 1 RMS(Cart)= 0.01309187 RMS(Int)= 0.00008945 Iteration 2 RMS(Cart)= 0.00009969 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85679 0.00019 -0.00095 0.00145 0.00050 2.85729 R2 2.06791 -0.00000 0.00004 -0.00006 -0.00003 2.06788 R3 2.07671 -0.00007 0.00018 -0.00037 -0.00019 2.07653 R4 2.07465 -0.00006 0.00042 -0.00048 -0.00006 2.07458 R5 2.88073 0.00040 -0.00053 0.00191 0.00138 2.88211 R6 2.52763 -0.00007 0.00085 -0.00082 0.00003 2.52766 R7 2.89838 0.00028 -0.00076 0.00148 0.00071 2.89909 R8 2.91816 0.00012 0.00085 0.00002 0.00088 2.91904 R9 2.08362 -0.00027 0.00070 -0.00127 -0.00057 2.08305 R10 2.06977 -0.00002 0.00013 -0.00016 -0.00003 2.06974 R11 2.07265 -0.00009 0.00042 -0.00054 -0.00012 2.07253 R12 2.07087 0.00003 0.00007 -0.00001 0.00006 2.07093 R13 2.06904 0.00002 0.00012 -0.00006 0.00006 2.06910 R14 2.07174 0.00002 0.00013 -0.00008 0.00005 2.07179 R15 2.07265 -0.00014 0.00032 -0.00063 -0.00031 2.07235 R16 2.05491 -0.00001 -0.00003 0.00000 -0.00003 2.05488 R17 2.05102 -0.00001 0.00006 -0.00001 0.00006 2.05107 A1 1.94572 -0.00002 0.00039 -0.00051 -0.00013 1.94560 A2 1.93862 -0.00013 0.00076 -0.00140 -0.00064 1.93798 A3 1.95333 -0.00002 0.00053 -0.00043 0.00010 1.95343 A4 1.88539 0.00006 -0.00025 0.00041 0.00016 1.88555 A5 1.87880 0.00005 -0.00073 0.00098 0.00024 1.87904 A6 1.85803 0.00008 -0.00081 0.00112 0.00031 1.85834 A7 2.02130 0.00004 -0.00110 0.00106 -0.00004 2.02126 A8 2.10665 -0.00008 0.00147 -0.00119 0.00027 2.10692 A9 2.15523 0.00005 -0.00034 0.00013 -0.00022 2.15501 A10 1.99571 0.00011 -0.00077 0.00089 0.00011 1.99582 A11 1.94292 -0.00020 -0.00077 -0.00098 -0.00175 1.94117 A12 1.85832 0.00004 0.00081 0.00018 0.00100 1.85932 A13 1.92143 0.00005 -0.00007 0.00008 0.00000 1.92143 A14 1.87371 -0.00006 0.00019 -0.00009 0.00010 1.87381 A15 1.86463 0.00006 0.00081 -0.00010 0.00070 1.86534 A16 1.94697 0.00004 0.00006 0.00024 0.00030 1.94727 A17 1.94602 -0.00007 0.00180 -0.00151 0.00029 1.94631 A18 1.92370 -0.00002 -0.00069 0.00005 -0.00063 1.92307 A19 1.88452 0.00001 -0.00063 0.00062 -0.00001 1.88451 A20 1.88633 -0.00000 0.00042 -0.00008 0.00034 1.88667 A21 1.87363 0.00003 -0.00104 0.00074 -0.00030 1.87333 A22 1.95830 0.00004 -0.00018 0.00026 0.00008 1.95838 A23 1.92874 0.00002 0.00024 0.00004 0.00028 1.92902 A24 1.92979 -0.00021 0.00160 -0.00245 -0.00085 1.92894 A25 1.87735 0.00000 -0.00042 0.00065 0.00022 1.87757 A26 1.88264 0.00007 -0.00083 0.00080 -0.00002 1.88261 A27 1.88445 0.00009 -0.00050 0.00082 0.00032 1.88477 A28 2.11545 -0.00007 0.00107 -0.00113 -0.00006 2.11539 A29 2.14268 -0.00002 -0.00002 -0.00024 -0.00026 2.14242 A30 2.02505 0.00009 -0.00104 0.00137 0.00032 2.02538 D1 -3.08013 -0.00002 -0.01187 -0.00625 -0.01812 -3.09825 D2 0.05812 -0.00001 -0.00835 -0.00735 -0.01570 0.04242 D3 -0.97645 -0.00005 -0.01141 -0.00703 -0.01844 -0.99489 D4 2.16181 -0.00004 -0.00788 -0.00814 -0.01602 2.14579 D5 1.09764 -0.00005 -0.01157 -0.00685 -0.01842 1.07923 D6 -2.04729 -0.00004 -0.00805 -0.00795 -0.01600 -2.06328 D7 2.88674 0.00000 -0.00279 -0.00952 -0.01231 2.87443 D8 -1.20529 -0.00001 -0.00416 -0.00952 -0.01368 -1.21897 D9 0.82070 -0.00002 -0.00312 -0.01005 -0.01317 0.80753 D10 -0.25141 -0.00001 -0.00643 -0.00838 -0.01481 -0.26622 D11 1.93975 -0.00002 -0.00780 -0.00838 -0.01617 1.92357 D12 -2.31745 -0.00004 -0.00677 -0.00891 -0.01567 -2.33312 D13 0.00756 0.00007 -0.00155 0.00306 0.00151 0.00907 D14 -3.13341 0.00003 -0.00104 0.00134 0.00030 -3.13311 D15 -3.13764 0.00009 0.00225 0.00187 0.00412 -3.13352 D16 0.00458 0.00004 0.00276 0.00015 0.00291 0.00749 D17 -0.94502 -0.00009 0.00425 -0.01036 -0.00611 -0.95113 D18 1.16351 -0.00008 0.00473 -0.01044 -0.00571 1.15780 D19 -3.04062 -0.00010 0.00414 -0.01046 -0.00632 -3.04694 D20 3.13577 0.00005 0.00596 -0.00980 -0.00384 3.13193 D21 -1.03889 0.00006 0.00645 -0.00989 -0.00344 -1.04233 D22 1.04017 0.00004 0.00585 -0.00990 -0.00405 1.03612 D23 1.11226 -0.00001 0.00494 -0.00967 -0.00474 1.10753 D24 -3.06240 -0.00001 0.00542 -0.00975 -0.00433 -3.06673 D25 -0.98334 -0.00002 0.00483 -0.00977 -0.00494 -0.98828 D26 0.99038 -0.00004 -0.00364 0.00217 -0.00147 0.98891 D27 3.08554 -0.00000 -0.00413 0.00319 -0.00094 3.08460 D28 -1.11223 -0.00002 -0.00358 0.00268 -0.00090 -1.11313 D29 -3.06094 -0.00001 -0.00531 0.00265 -0.00266 -3.06360 D30 -0.96578 0.00003 -0.00581 0.00367 -0.00213 -0.96791 D31 1.11964 0.00002 -0.00525 0.00316 -0.00209 1.11754 D32 -1.03173 -0.00002 -0.00468 0.00253 -0.00215 -1.03388 D33 1.06343 0.00002 -0.00517 0.00355 -0.00162 1.06181 D34 -3.13434 0.00001 -0.00462 0.00303 -0.00158 -3.13592 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.043680 0.001800 NO RMS Displacement 0.013092 0.001200 NO Predicted change in Energy=-4.320356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042349 0.145171 0.046754 2 6 0 -0.050536 -0.040154 1.544487 3 6 0 1.277582 -0.068070 2.293750 4 6 0 1.151484 0.114657 3.811735 5 1 0 0.600694 1.027378 4.063064 6 1 0 0.633152 -0.732429 4.277149 7 1 0 2.145465 0.180172 4.268558 8 6 0 2.070512 -1.355647 1.978369 9 1 0 2.248962 -1.479348 0.905192 10 1 0 3.047024 -1.337427 2.476431 11 1 0 1.525927 -2.239025 2.332889 12 1 0 1.872512 0.776422 1.909090 13 6 0 -1.239038 -0.167637 2.144763 14 1 0 -2.163771 -0.149760 1.572943 15 1 0 -1.344454 -0.294374 3.217553 16 1 0 -0.949425 0.198402 -0.412584 17 1 0 0.583244 1.068303 -0.203708 18 1 0 0.588779 -0.676254 -0.434793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512010 0.000000 3 C 2.572987 1.525146 0.000000 4 C 3.925072 2.570842 1.534134 0.000000 5 H 4.149793 2.811931 2.188300 1.095260 0.000000 6 H 4.360673 2.900710 2.188729 1.096738 1.773078 7 H 4.716773 3.505927 2.171339 1.095891 1.773781 8 C 3.177583 2.533302 1.544687 2.523418 3.490720 9 H 2.871431 2.787053 2.205307 3.491891 4.355757 10 H 4.138779 3.485156 2.185307 2.735810 3.754229 11 H 3.621023 2.818128 2.185464 2.804820 3.810374 12 H 2.686311 2.120812 1.102303 2.139596 2.513982 13 C 2.478193 1.337580 2.522991 2.927982 2.914199 14 H 2.698741 2.116267 3.516980 4.009117 3.902387 15 H 3.488608 2.130259 2.789211 2.598089 2.499103 16 H 1.094277 2.166804 3.514941 4.718655 4.808482 17 H 1.098850 2.164841 2.830326 4.166067 4.267004 18 H 1.097822 2.175062 2.879112 4.356051 4.809701 6 7 8 9 10 6 H 0.000000 7 H 1.766354 0.000000 8 C 2.781869 2.758501 0.000000 9 H 3.812981 3.751927 1.094923 0.000000 10 H 3.071707 2.515479 1.096345 1.768004 0.000000 11 H 2.616682 3.159614 1.096638 1.771499 1.774040 12 H 3.069259 2.448899 2.142363 2.497604 2.483890 13 C 2.893295 4.010777 3.520252 3.927246 4.455192 14 H 3.933829 5.093595 4.421277 4.656813 5.420261 15 H 2.285948 3.675505 3.784689 4.434390 4.574090 16 H 5.036327 5.611753 4.153522 3.844614 5.164957 17 H 4.829410 4.819800 3.584545 3.239568 4.363587 18 H 4.712486 5.027748 2.912123 2.279633 3.867214 11 12 13 14 15 11 H 0.000000 12 H 3.064743 0.000000 13 C 3.459923 3.260143 0.000000 14 H 4.307716 4.154803 1.087395 0.000000 15 H 3.578182 3.634219 1.085382 1.843077 0.000000 16 H 4.427871 3.699677 2.599593 2.353332 3.684667 17 H 4.273336 2.492252 3.219250 3.490882 4.156673 18 H 3.313694 3.041715 3.202142 3.447424 4.150042 16 17 18 16 H 0.000000 17 H 1.774664 0.000000 18 H 1.769629 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 1.855690 -0.781498 0.353489 2 6 0 0.769072 0.218184 0.027800 3 6 0 -0.654274 -0.215584 0.362463 4 6 0 -1.677992 0.926989 0.372335 5 1 0 -1.368973 1.738761 1.039515 6 1 0 -1.820094 1.348399 -0.630190 7 1 0 -2.652370 0.558728 0.712844 8 6 0 -1.129765 -1.345927 -0.576841 9 1 0 -0.462981 -2.214000 -0.550291 10 1 0 -2.130891 -1.688539 -0.289897 11 1 0 -1.177650 -0.990047 -1.613022 12 1 0 -0.622444 -0.637507 1.380323 13 6 0 1.070560 1.401315 -0.518485 14 1 0 2.098787 1.669787 -0.748923 15 1 0 0.318332 2.146050 -0.758438 16 1 0 2.848755 -0.382065 0.126077 17 1 0 1.834374 -1.054608 1.417645 18 1 0 1.735406 -1.715840 -0.210203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5034668 2.8613178 2.0662582 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 242.7406382334 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= 3.14D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000384 -0.000490 Ang= -0.08 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) = -235.851881053 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0103 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 -0.000027494 -0.000031326 -0.000134091 2 6 -0.000093675 -0.000182764 0.000040918 3 6 0.000158444 0.000058248 -0.000097468 4 6 0.000003767 -0.000027266 0.000160201 5 1 -0.000015077 -0.000006725 -0.000024305 6 1 0.000039337 0.000030861 -0.000083205 7 1 0.000005176 0.000023679 0.000025404 8 6 -0.000015610 -0.000081390 -0.000018932 9 1 -0.000014101 0.000011126 -0.000005595 10 1 0.000008489 0.000027995 -0.000010939 11 1 -0.000047510 0.000102942 0.000013856 12 1 -0.000083973 -0.000109052 0.000056911 13 6 0.000033125 0.000029265 -0.000020155 14 1 0.000035705 -0.000039837 -0.000050168 15 1 0.000023893 0.000083127 -0.000001424 16 1 -0.000015927 0.000023216 0.000013164 17 1 -0.000011192 0.000034302 0.000062388 18 1 0.000016624 0.000053598 0.000073440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182764 RMS 0.000062837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148663 RMS 0.000047322 Search for a local minimum. Step number 7 out of a maximum of 91 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 2 3 4 5 6 7 DE= -5.83D-06 DEPred=-4.32D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 9.9105D-01 1.7214D-01 Trust test= 1.35D+00 RLast= 5.74D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00075 0.00237 0.00285 0.00378 0.01717 Eigenvalues --- 0.03044 0.03435 0.03923 0.05024 0.05334 Eigenvalues --- 0.05365 0.05498 0.05545 0.05842 0.06839 Eigenvalues --- 0.06878 0.14168 0.15773 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16040 0.16054 Eigenvalues --- 0.16221 0.17506 0.18846 0.19021 0.25020 Eigenvalues --- 0.26805 0.27733 0.28621 0.29849 0.32671 Eigenvalues --- 0.34499 0.34788 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34852 0.35197 Eigenvalues --- 0.35571 0.36136 0.66427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.30326338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53952 0.00681 -0.41423 -0.13210 Iteration 1 RMS(Cart)= 0.01415377 RMS(Int)= 0.00010920 Iteration 2 RMS(Cart)= 0.00012219 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 -0.00001 -0.00085 0.00070 -0.00014 2.85714 R2 2.06788 0.00001 0.00002 0.00001 0.00003 2.06791 R3 2.07653 0.00001 0.00007 -0.00010 -0.00002 2.07650 R4 2.07458 -0.00006 0.00041 -0.00048 -0.00007 2.07452 R5 2.88211 0.00004 0.00045 0.00021 0.00065 2.88276 R6 2.52766 -0.00012 0.00073 -0.00074 -0.00001 2.52765 R7 2.89909 0.00008 -0.00052 0.00086 0.00035 2.89944 R8 2.91904 -0.00008 0.00123 -0.00080 0.00044 2.91947 R9 2.08305 -0.00015 0.00047 -0.00099 -0.00052 2.08253 R10 2.06974 -0.00000 0.00007 -0.00006 0.00001 2.06975 R11 2.07253 -0.00008 0.00038 -0.00052 -0.00014 2.07239 R12 2.07093 0.00002 0.00009 0.00002 0.00010 2.07104 R13 2.06910 0.00000 0.00014 -0.00006 0.00008 2.06919 R14 2.07179 0.00000 0.00013 -0.00006 0.00008 2.07187 R15 2.07235 -0.00005 0.00017 -0.00040 -0.00023 2.07212 R16 2.05488 -0.00000 -0.00001 -0.00002 -0.00003 2.05485 R17 2.05107 -0.00001 0.00006 -0.00001 0.00005 2.05112 A1 1.94560 0.00001 0.00041 -0.00011 0.00029 1.94589 A2 1.93798 -0.00010 0.00052 -0.00141 -0.00089 1.93709 A3 1.95343 -0.00004 0.00039 -0.00035 0.00005 1.95348 A4 1.88555 0.00002 -0.00014 0.00014 0.00001 1.88556 A5 1.87904 0.00006 -0.00062 0.00117 0.00055 1.87959 A6 1.85834 0.00005 -0.00065 0.00067 0.00002 1.85835 A7 2.02126 -0.00004 -0.00108 0.00056 -0.00053 2.02073 A8 2.10692 -0.00004 0.00163 -0.00100 0.00062 2.10753 A9 2.15501 0.00008 -0.00052 0.00044 -0.00008 2.15492 A10 1.99582 0.00004 -0.00030 0.00032 0.00002 1.99584 A11 1.94117 -0.00008 -0.00177 -0.00001 -0.00178 1.93939 A12 1.85932 0.00000 0.00161 -0.00079 0.00082 1.86013 A13 1.92143 0.00002 -0.00013 0.00028 0.00015 1.92159 A14 1.87381 -0.00002 0.00001 0.00016 0.00016 1.87397 A15 1.86534 0.00003 0.00082 -0.00002 0.00080 1.86614 A16 1.94727 -0.00003 0.00004 -0.00012 -0.00008 1.94719 A17 1.94631 -0.00008 0.00213 -0.00190 0.00023 1.94654 A18 1.92307 0.00006 -0.00101 0.00089 -0.00011 1.92296 A19 1.88451 0.00004 -0.00058 0.00048 -0.00010 1.88441 A20 1.88667 -0.00000 0.00071 -0.00023 0.00048 1.88715 A21 1.87333 0.00002 -0.00137 0.00095 -0.00042 1.87291 A22 1.95838 0.00000 -0.00042 0.00035 -0.00007 1.95831 A23 1.92902 0.00000 0.00038 -0.00004 0.00034 1.92936 A24 1.92894 -0.00014 0.00140 -0.00224 -0.00085 1.92809 A25 1.87757 0.00001 -0.00023 0.00045 0.00022 1.87779 A26 1.88261 0.00006 -0.00087 0.00082 -0.00005 1.88256 A27 1.88477 0.00007 -0.00032 0.00077 0.00045 1.88522 A28 2.11539 -0.00006 0.00115 -0.00112 0.00003 2.11542 A29 2.14242 0.00000 -0.00027 0.00004 -0.00022 2.14220 A30 2.02538 0.00006 -0.00088 0.00108 0.00020 2.02557 D1 -3.09825 0.00003 -0.02108 0.00213 -0.01895 -3.11720 D2 0.04242 -0.00001 -0.01684 -0.00290 -0.01974 0.02268 D3 -0.99489 -0.00000 -0.02063 0.00128 -0.01935 -1.01424 D4 2.14579 -0.00003 -0.01639 -0.00376 -0.02014 2.12564 D5 1.07923 -0.00003 -0.02085 0.00095 -0.01990 1.05933 D6 -2.06328 -0.00006 -0.01661 -0.00408 -0.02069 -2.08398 D7 2.87443 -0.00002 -0.01291 -0.00240 -0.01531 2.85912 D8 -1.21897 -0.00003 -0.01480 -0.00176 -0.01657 -1.23553 D9 0.80753 -0.00003 -0.01382 -0.00225 -0.01607 0.79146 D10 -0.26622 0.00001 -0.01729 0.00279 -0.01449 -0.28071 D11 1.92357 0.00001 -0.01919 0.00343 -0.01575 1.90782 D12 -2.33312 0.00001 -0.01820 0.00295 -0.01525 -2.34837 D13 0.00907 0.00006 -0.00063 0.00411 0.00348 0.01255 D14 -3.13311 0.00009 -0.00020 0.00423 0.00403 -3.12908 D15 -3.13352 0.00002 0.00394 -0.00132 0.00262 -3.13089 D16 0.00749 0.00005 0.00438 -0.00121 0.00317 0.01066 D17 -0.95113 -0.00000 0.00202 0.00122 0.00325 -0.94788 D18 1.15780 -0.00002 0.00279 0.00043 0.00323 1.16103 D19 -3.04694 -0.00002 0.00178 0.00099 0.00277 -3.04416 D20 3.13193 0.00005 0.00476 0.00075 0.00551 3.13744 D21 -1.04233 0.00003 0.00553 -0.00004 0.00549 -1.03684 D22 1.03612 0.00004 0.00452 0.00052 0.00503 1.04115 D23 1.10753 0.00002 0.00386 0.00053 0.00439 1.11191 D24 -3.06673 -0.00001 0.00462 -0.00026 0.00436 -3.06236 D25 -0.98828 0.00000 0.00361 0.00030 0.00391 -0.98437 D26 0.98891 -0.00003 -0.00458 -0.00039 -0.00497 0.98394 D27 3.08460 -0.00001 -0.00490 0.00039 -0.00451 3.08009 D28 -1.11313 -0.00001 -0.00417 -0.00011 -0.00427 -1.11740 D29 -3.06360 -0.00002 -0.00644 0.00025 -0.00619 -3.06979 D30 -0.96791 0.00000 -0.00675 0.00103 -0.00573 -0.97364 D31 1.11754 -0.00000 -0.00602 0.00053 -0.00549 1.11205 D32 -1.03388 -0.00001 -0.00605 0.00057 -0.00547 -1.03935 D33 1.06181 0.00001 -0.00636 0.00135 -0.00501 1.05680 D34 -3.13592 0.00001 -0.00563 0.00085 -0.00478 -3.14070 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.050877 0.001800 NO RMS Displacement 0.014156 0.001200 NO Predicted change in Energy=-2.986550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043139 0.155796 0.046977 2 6 0 -0.049485 -0.041598 1.543105 3 6 0 1.279208 -0.070306 2.292023 4 6 0 1.154583 0.121288 3.809221 5 1 0 0.604463 1.035743 4.055686 6 1 0 0.636304 -0.722652 4.280198 7 1 0 2.149123 0.188457 4.264718 8 6 0 2.064485 -1.364391 1.983058 9 1 0 2.236403 -1.497832 0.909936 10 1 0 3.043727 -1.347151 2.475855 11 1 0 1.516790 -2.241602 2.347591 12 1 0 1.877897 0.768926 1.902499 13 6 0 -1.237343 -0.177401 2.142824 14 1 0 -2.162191 -0.161056 1.571177 15 1 0 -1.341888 -0.309226 3.215112 16 1 0 -0.948251 0.189822 -0.415048 17 1 0 0.563520 1.092896 -0.194881 18 1 0 0.609977 -0.649331 -0.438408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511934 0.000000 3 C 2.572785 1.525493 0.000000 4 C 3.923134 2.571302 1.534317 0.000000 5 H 4.142359 2.810938 2.188408 1.095264 0.000000 6 H 4.363907 2.902727 2.189000 1.096662 1.772955 7 H 4.714401 3.506276 2.171459 1.095946 1.774137 8 C 3.185156 2.532233 1.544918 2.523892 3.491144 9 H 2.879165 2.783308 2.205497 3.492526 4.356371 10 H 4.142684 3.484601 2.185784 2.739168 3.758199 11 H 3.634830 2.817877 2.184962 2.801929 3.806693 12 H 2.680527 2.121535 1.102029 2.139675 2.515758 13 C 2.478554 1.337577 2.523244 2.930427 2.919418 14 H 2.699455 2.116267 3.517255 4.011178 3.906339 15 H 3.488786 2.130150 2.789143 2.602052 2.510734 16 H 1.094293 2.166956 3.515320 4.719222 4.807698 17 H 1.098839 2.164127 2.837242 4.162476 4.251148 18 H 1.097786 2.175000 2.870261 4.351185 4.799624 6 7 8 9 10 6 H 0.000000 7 H 1.766063 0.000000 8 C 2.779996 2.761244 0.000000 9 H 3.810497 3.755762 1.094968 0.000000 10 H 3.072676 2.521594 1.096385 1.768213 0.000000 11 H 2.611022 3.159177 1.096518 1.771408 1.774268 12 H 3.069171 2.447568 2.142976 2.500380 2.483079 13 C 2.894170 4.013033 3.512340 3.915413 4.450481 14 H 3.935196 5.095562 4.413893 4.644549 5.415426 15 H 2.284420 3.679200 3.772890 4.419364 4.566990 16 H 5.038726 5.611945 4.152477 3.840023 5.162895 17 H 4.829891 4.818731 3.610342 3.275824 4.386124 18 H 4.719250 5.018989 2.913830 2.276675 3.860443 11 12 13 14 15 11 H 0.000000 12 H 3.064602 0.000000 13 C 3.447913 3.264660 0.000000 14 H 4.297254 4.158960 1.087379 0.000000 15 H 3.557908 3.640381 1.085407 1.843197 0.000000 16 H 4.429495 3.700472 2.600219 2.354115 3.685385 17 H 4.300205 2.496306 3.212729 3.481502 4.150250 18 H 3.334581 3.016442 3.209061 3.458578 4.156159 16 17 18 16 H 0.000000 17 H 1.774673 0.000000 18 H 1.769971 1.759778 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 1.857586 -0.777565 0.361096 2 6 0 0.769175 0.216946 0.026051 3 6 0 -0.653682 -0.218318 0.362428 4 6 0 -1.676862 0.924840 0.382953 5 1 0 -1.363649 1.733514 1.051943 6 1 0 -1.824461 1.350819 -0.616759 7 1 0 -2.649647 0.555346 0.726844 8 6 0 -1.131051 -1.341127 -0.585300 9 1 0 -0.461181 -2.207169 -0.571182 10 1 0 -2.129551 -1.689845 -0.296413 11 1 0 -1.185270 -0.974632 -1.617334 12 1 0 -0.619643 -0.647652 1.376816 13 6 0 1.067986 1.397031 -0.528227 14 1 0 2.095433 1.665714 -0.761793 15 1 0 0.314077 2.139055 -0.771394 16 1 0 2.848894 -0.385283 0.114316 17 1 0 1.847096 -1.026832 1.431237 18 1 0 1.728995 -1.723878 -0.180283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041226 2.8527851 2.0708239 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 242.7226632107 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= 3.15D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000630 -0.000177 Ang= -0.08 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) = -235.851883896 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0103 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 -0.000060688 -0.000139822 -0.000077745 2 6 -0.000008179 -0.000021765 0.000154384 3 6 -0.000057426 -0.000151685 -0.000125870 4 6 0.000074954 -0.000033261 0.000087469 5 1 0.000019932 0.000004761 -0.000027569 6 1 -0.000006358 -0.000000827 -0.000088376 7 1 -0.000021078 0.000039963 0.000026609 8 6 -0.000003732 0.000091772 0.000033347 9 1 -0.000000244 0.000019668 0.000016030 10 1 -0.000006273 0.000012547 -0.000007514 11 1 -0.000035699 0.000037656 0.000016779 12 1 -0.000032326 -0.000035004 -0.000001266 13 6 0.000084785 0.000020294 -0.000048770 14 1 0.000019481 -0.000006742 -0.000040104 15 1 0.000017742 0.000021552 -0.000002559 16 1 -0.000002112 0.000043484 0.000005029 17 1 0.000014352 0.000043943 0.000043258 18 1 0.000002869 0.000053466 0.000036867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154384 RMS 0.000054535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170039 RMS 0.000041417 Search for a local minimum. Step number 8 out of a maximum of 91 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 2 3 4 5 6 7 8 DE= -2.84D-06 DEPred=-2.99D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 9.9105D-01 1.9616D-01 Trust test= 9.52D-01 RLast= 6.54D-02 DXMaxT set to 5.89D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00072 0.00237 0.00280 0.00414 0.01616 Eigenvalues --- 0.03068 0.03420 0.03923 0.05046 0.05339 Eigenvalues --- 0.05356 0.05515 0.05546 0.05841 0.06844 Eigenvalues --- 0.06888 0.13981 0.15807 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16059 0.16108 Eigenvalues --- 0.16253 0.17243 0.18793 0.19442 0.24980 Eigenvalues --- 0.26695 0.27967 0.28815 0.30662 0.32557 Eigenvalues --- 0.34465 0.34789 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34884 0.35109 Eigenvalues --- 0.35444 0.36057 0.65841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.31963343D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22209 -0.14973 -0.11841 0.05275 -0.00670 Iteration 1 RMS(Cart)= 0.00413529 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85714 -0.00001 0.00005 -0.00011 -0.00006 2.85708 R2 2.06791 0.00000 0.00000 -0.00000 -0.00000 2.06791 R3 2.07650 0.00003 -0.00004 0.00013 0.00009 2.07659 R4 2.07452 -0.00005 -0.00005 -0.00008 -0.00013 2.07439 R5 2.88276 -0.00009 0.00036 -0.00059 -0.00023 2.88254 R6 2.52765 -0.00015 -0.00012 -0.00007 -0.00018 2.52747 R7 2.89944 -0.00001 0.00016 -0.00015 0.00001 2.89945 R8 2.91947 -0.00017 0.00005 -0.00048 -0.00043 2.91904 R9 2.08253 -0.00004 -0.00020 0.00004 -0.00016 2.08237 R10 2.06975 -0.00001 -0.00002 -0.00001 -0.00003 2.06972 R11 2.07239 -0.00003 -0.00008 -0.00001 -0.00009 2.07230 R12 2.07104 -0.00001 0.00002 -0.00002 -0.00001 2.07103 R13 2.06919 -0.00002 0.00001 -0.00003 -0.00003 2.06916 R14 2.07187 -0.00001 0.00000 -0.00001 -0.00001 2.07186 R15 2.07212 -0.00001 -0.00010 0.00006 -0.00004 2.07208 R16 2.05485 0.00000 0.00000 0.00000 0.00001 2.05485 R17 2.05112 -0.00001 -0.00000 -0.00000 -0.00000 2.05112 A1 1.94589 0.00002 0.00004 0.00019 0.00024 1.94612 A2 1.93709 -0.00009 -0.00029 -0.00057 -0.00086 1.93623 A3 1.95348 0.00001 -0.00009 0.00029 0.00021 1.95368 A4 1.88556 0.00001 0.00004 -0.00017 -0.00012 1.88544 A5 1.87959 0.00003 0.00021 0.00036 0.00057 1.88016 A6 1.85835 0.00002 0.00010 -0.00011 -0.00001 1.85834 A7 2.02073 -0.00001 -0.00001 -0.00020 -0.00021 2.02052 A8 2.10753 -0.00006 0.00002 -0.00003 -0.00001 2.10753 A9 2.15492 0.00006 -0.00002 0.00023 0.00021 2.15514 A10 1.99584 -0.00000 0.00020 -0.00027 -0.00007 1.99577 A11 1.93939 0.00005 -0.00046 0.00036 -0.00010 1.93929 A12 1.86013 -0.00002 0.00025 -0.00022 0.00002 1.86016 A13 1.92159 -0.00004 0.00003 -0.00016 -0.00013 1.92146 A14 1.87397 0.00002 -0.00004 0.00016 0.00012 1.87408 A15 1.86614 0.00000 0.00005 0.00015 0.00020 1.86634 A16 1.94719 -0.00003 -0.00005 -0.00026 -0.00032 1.94688 A17 1.94654 -0.00011 -0.00005 -0.00051 -0.00056 1.94598 A18 1.92296 0.00008 0.00000 0.00049 0.00049 1.92345 A19 1.88441 0.00006 0.00005 0.00010 0.00015 1.88456 A20 1.88715 -0.00002 0.00012 -0.00015 -0.00003 1.88712 A21 1.87291 0.00004 -0.00007 0.00036 0.00029 1.87320 A22 1.95831 -0.00000 -0.00007 -0.00003 -0.00010 1.95821 A23 1.92936 0.00000 0.00007 0.00004 0.00010 1.92946 A24 1.92809 -0.00007 -0.00033 -0.00014 -0.00047 1.92762 A25 1.87779 0.00001 0.00012 -0.00003 0.00009 1.87788 A26 1.88256 0.00004 0.00006 0.00010 0.00016 1.88272 A27 1.88522 0.00004 0.00017 0.00007 0.00025 1.88547 A28 2.11542 -0.00005 -0.00007 -0.00015 -0.00022 2.11520 A29 2.14220 0.00000 -0.00009 0.00006 -0.00003 2.14216 A30 2.02557 0.00004 0.00016 0.00009 0.00025 2.02582 D1 -3.11720 0.00004 -0.00424 0.00066 -0.00358 -3.12078 D2 0.02268 0.00002 -0.00474 0.00055 -0.00418 0.01849 D3 -1.01424 0.00001 -0.00435 0.00019 -0.00416 -1.01840 D4 2.12564 -0.00001 -0.00485 0.00008 -0.00477 2.12087 D5 1.05933 -0.00002 -0.00447 -0.00014 -0.00462 1.05471 D6 -2.08398 -0.00004 -0.00497 -0.00025 -0.00522 -2.08920 D7 2.85912 -0.00001 -0.00498 -0.00014 -0.00512 2.85399 D8 -1.23553 -0.00003 -0.00517 -0.00027 -0.00544 -1.24097 D9 0.79146 -0.00001 -0.00521 -0.00003 -0.00524 0.78622 D10 -0.28071 0.00001 -0.00447 -0.00003 -0.00450 -0.28521 D11 1.90782 -0.00001 -0.00466 -0.00016 -0.00481 1.90301 D12 -2.34837 0.00000 -0.00470 0.00008 -0.00462 -2.35299 D13 0.01255 0.00002 0.00106 0.00015 0.00120 0.01375 D14 -3.12908 0.00003 0.00120 0.00010 0.00130 -3.12778 D15 -3.13089 0.00000 0.00052 0.00003 0.00055 -3.13034 D16 0.01066 0.00001 0.00066 -0.00002 0.00065 0.01131 D17 -0.94788 0.00002 0.00017 0.00016 0.00033 -0.94755 D18 1.16103 -0.00000 0.00017 -0.00025 -0.00008 1.16094 D19 -3.04416 0.00002 0.00005 0.00019 0.00025 -3.04392 D20 3.13744 -0.00000 0.00062 0.00001 0.00063 3.13807 D21 -1.03684 -0.00003 0.00062 -0.00040 0.00021 -1.03663 D22 1.04115 -0.00001 0.00050 0.00004 0.00054 1.04170 D23 1.11191 0.00001 0.00057 -0.00017 0.00040 1.11231 D24 -3.06236 -0.00002 0.00056 -0.00058 -0.00002 -3.06238 D25 -0.98437 0.00001 0.00045 -0.00014 0.00031 -0.98406 D26 0.98394 -0.00000 -0.00090 -0.00028 -0.00118 0.98276 D27 3.08009 0.00000 -0.00075 -0.00031 -0.00106 3.07903 D28 -1.11740 0.00000 -0.00070 -0.00029 -0.00099 -1.11839 D29 -3.06979 -0.00000 -0.00098 -0.00048 -0.00145 -3.07124 D30 -0.97364 0.00000 -0.00082 -0.00051 -0.00133 -0.97497 D31 1.11205 0.00000 -0.00077 -0.00049 -0.00126 1.11079 D32 -1.03935 -0.00000 -0.00098 -0.00029 -0.00127 -1.04062 D33 1.05680 0.00000 -0.00083 -0.00032 -0.00115 1.05565 D34 -3.14070 0.00000 -0.00078 -0.00030 -0.00108 3.14141 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.014701 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-4.157232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043105 0.158917 0.047222 2 6 0 -0.049176 -0.042489 1.542806 3 6 0 1.279638 -0.071269 2.291262 4 6 0 1.155642 0.123316 3.808136 5 1 0 0.606279 1.038716 4.052689 6 1 0 0.636450 -0.719357 4.280265 7 1 0 2.150150 0.190556 4.263683 8 6 0 2.062938 -1.366864 1.984759 9 1 0 2.233162 -1.503303 0.911758 10 1 0 3.042849 -1.349534 2.476206 11 1 0 1.514321 -2.242167 2.352418 12 1 0 1.879142 0.766419 1.899918 13 6 0 -1.236773 -0.180784 2.142258 14 1 0 -2.161517 -0.164729 1.570426 15 1 0 -1.341120 -0.314338 3.214348 16 1 0 -0.948134 0.189204 -0.415381 17 1 0 0.558581 1.099640 -0.191259 18 1 0 0.614922 -0.641552 -0.439872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.572492 1.525372 0.000000 4 C 3.922178 2.571147 1.534322 0.000000 5 H 4.139441 2.810362 2.188173 1.095246 0.000000 6 H 4.363722 2.902053 2.188570 1.096614 1.772998 7 H 4.713722 3.506353 2.171817 1.095943 1.774100 8 C 3.187754 2.531860 1.544691 2.523594 3.490703 9 H 2.882142 2.782313 2.205212 3.492269 4.355922 10 H 4.144134 3.484282 2.185653 2.739502 3.758445 11 H 3.639177 2.817548 2.184403 2.800585 3.805214 12 H 2.678166 2.121385 1.101942 2.139703 2.515701 13 C 2.478439 1.337481 2.523196 2.931088 2.921261 14 H 2.699121 2.116055 3.517085 4.011715 3.907762 15 H 3.488658 2.130041 2.789183 2.603449 2.515140 16 H 1.094292 2.167096 3.515214 4.718931 4.806404 17 H 1.098886 2.163518 2.837933 4.159911 4.244654 18 H 1.097718 2.175067 2.868129 4.350055 4.796507 6 7 8 9 10 6 H 0.000000 7 H 1.766212 0.000000 8 C 2.779115 2.761640 0.000000 9 H 3.809317 3.756520 1.094953 0.000000 10 H 3.072866 2.522670 1.096379 1.768257 0.000000 11 H 2.608870 3.158378 1.096498 1.771483 1.774405 12 H 3.068853 2.447947 2.142866 2.500685 2.482655 13 C 2.893112 4.013675 3.509940 3.911986 4.448894 14 H 3.934394 5.096110 4.411668 4.640994 5.413836 15 H 2.282762 3.680352 3.769259 4.414867 4.564611 16 H 5.038400 5.611862 4.153140 3.840120 5.163035 17 H 4.827975 4.817264 3.616876 3.285755 4.391516 18 H 4.720827 5.017246 2.915761 2.277767 3.859997 11 12 13 14 15 11 H 0.000000 12 H 3.064219 0.000000 13 C 3.444123 3.265708 0.000000 14 H 4.294071 4.159631 1.087382 0.000000 15 H 3.551478 3.642232 1.085404 1.843343 0.000000 16 H 4.431248 3.699632 2.600331 2.353932 3.685502 17 H 4.307135 2.495585 3.210621 3.478663 4.148055 18 H 3.341822 3.009195 3.210682 3.460820 4.157704 16 17 18 16 H 0.000000 17 H 1.774631 0.000000 18 H 1.770282 1.759754 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 1.857918 -0.776781 0.363307 2 6 0 0.769156 0.216283 0.025265 3 6 0 -0.653402 -0.219126 0.362173 4 6 0 -1.676013 0.924477 0.386387 5 1 0 -1.361245 1.731445 1.056676 6 1 0 -1.824009 1.352429 -0.612370 7 1 0 -2.648743 0.555219 0.730677 8 6 0 -1.132226 -1.339097 -0.587807 9 1 0 -0.462010 -2.204907 -0.577509 10 1 0 -2.130093 -1.688967 -0.298154 11 1 0 -1.188240 -0.969148 -1.618491 12 1 0 -0.618441 -0.650864 1.375413 13 6 0 1.067646 1.395321 -0.531177 14 1 0 2.095081 1.663533 -0.765355 15 1 0 0.313555 2.136795 -0.775445 16 1 0 2.848965 -0.386248 0.112740 17 1 0 1.849038 -1.019561 1.435001 18 1 0 1.727665 -1.726200 -0.172066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5053663 2.8502997 2.0724732 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 242.7330556507 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= 3.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000198 0.000118 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) = -235.851884383 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0103 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 -0.000022104 -0.000048095 -0.000032176 2 6 0.000002264 0.000009646 0.000078472 3 6 -0.000020370 -0.000075079 -0.000054743 4 6 0.000018777 -0.000000821 0.000042677 5 1 0.000002538 0.000005455 0.000000343 6 1 0.000000672 -0.000001388 -0.000022581 7 1 -0.000013946 0.000011740 0.000004615 8 6 0.000000738 0.000047428 0.000008034 9 1 0.000004190 -0.000005512 -0.000001306 10 1 -0.000003736 0.000000443 -0.000003515 11 1 -0.000003924 0.000001592 0.000001709 12 1 -0.000001167 -0.000000198 -0.000008199 13 6 0.000012892 0.000001186 -0.000017554 14 1 0.000006987 -0.000000485 -0.000010385 15 1 0.000000125 0.000005420 0.000000995 16 1 0.000005628 0.000013022 -0.000000005 17 1 0.000008645 0.000019548 0.000004101 18 1 0.000001790 0.000016096 0.000009519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078472 RMS 0.000022106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039931 RMS 0.000012129 Search for a local minimum. Step number 9 out of a maximum of 91 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 3 4 5 6 7 8 9 DE= -4.88D-07 DEPred=-4.16D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.70D-02 DXMaxT set to 5.89D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00076 0.00237 0.00281 0.00425 0.01629 Eigenvalues --- 0.03056 0.03413 0.03927 0.05017 0.05335 Eigenvalues --- 0.05341 0.05496 0.05557 0.05823 0.06592 Eigenvalues --- 0.06887 0.13770 0.15479 0.15872 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16058 0.16095 Eigenvalues --- 0.16310 0.16467 0.18931 0.19239 0.24853 Eigenvalues --- 0.26897 0.28125 0.28909 0.29303 0.32790 Eigenvalues --- 0.34423 0.34696 0.34806 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34824 0.34838 0.35065 Eigenvalues --- 0.35589 0.36221 0.65060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.46257754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16810 -0.14663 -0.07483 0.04115 0.00346 RFO-DIIS coefs: 0.00875 Iteration 1 RMS(Cart)= 0.00022193 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 0.00002 0.00000 0.00010 0.00010 2.85718 R2 2.06791 -0.00000 0.00000 -0.00002 -0.00002 2.06789 R3 2.07659 0.00002 0.00002 0.00004 0.00007 2.07666 R4 2.07439 -0.00002 -0.00003 -0.00002 -0.00006 2.07433 R5 2.88254 -0.00003 -0.00012 0.00001 -0.00011 2.88243 R6 2.52747 -0.00003 -0.00003 -0.00002 -0.00005 2.52743 R7 2.89945 0.00003 0.00000 0.00011 0.00011 2.89956 R8 2.91904 -0.00004 -0.00011 -0.00003 -0.00015 2.91890 R9 2.08237 0.00000 -0.00003 0.00004 0.00001 2.08238 R10 2.06972 0.00000 -0.00000 0.00001 0.00001 2.06972 R11 2.07230 -0.00001 -0.00002 -0.00001 -0.00003 2.07227 R12 2.07103 -0.00001 -0.00000 -0.00003 -0.00004 2.07100 R13 2.06916 0.00000 -0.00001 0.00001 0.00000 2.06917 R14 2.07186 -0.00001 -0.00000 -0.00002 -0.00002 2.07184 R15 2.07208 0.00000 -0.00000 0.00001 0.00001 2.07209 R16 2.05485 -0.00000 -0.00000 -0.00000 -0.00000 2.05485 R17 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 A1 1.94612 0.00001 0.00003 0.00005 0.00008 1.94621 A2 1.93623 -0.00002 -0.00016 -0.00005 -0.00020 1.93602 A3 1.95368 0.00000 0.00005 0.00001 0.00005 1.95374 A4 1.88544 -0.00000 -0.00003 -0.00004 -0.00007 1.88537 A5 1.88016 0.00001 0.00011 0.00005 0.00016 1.88032 A6 1.85834 0.00000 -0.00000 -0.00002 -0.00002 1.85832 A7 2.02052 -0.00002 -0.00003 -0.00007 -0.00010 2.02042 A8 2.10753 -0.00002 -0.00003 -0.00007 -0.00010 2.10742 A9 2.15514 0.00004 0.00006 0.00014 0.00020 2.15533 A10 1.99577 -0.00001 -0.00006 0.00001 -0.00005 1.99572 A11 1.93929 0.00002 0.00006 0.00012 0.00018 1.93948 A12 1.86016 -0.00001 -0.00008 -0.00005 -0.00014 1.86002 A13 1.92146 -0.00000 -0.00001 0.00003 0.00002 1.92147 A14 1.87408 0.00001 0.00005 -0.00003 0.00002 1.87410 A15 1.86634 -0.00001 0.00005 -0.00009 -0.00005 1.86629 A16 1.94688 0.00000 -0.00005 0.00002 -0.00002 1.94685 A17 1.94598 -0.00003 -0.00016 -0.00008 -0.00024 1.94574 A18 1.92345 0.00002 0.00012 0.00004 0.00016 1.92361 A19 1.88456 0.00001 0.00003 0.00003 0.00006 1.88462 A20 1.88712 -0.00001 -0.00004 -0.00004 -0.00008 1.88704 A21 1.87320 0.00001 0.00010 0.00002 0.00012 1.87332 A22 1.95821 0.00001 0.00002 0.00007 0.00009 1.95829 A23 1.92946 0.00000 0.00001 -0.00001 0.00000 1.92946 A24 1.92762 -0.00001 -0.00012 0.00005 -0.00007 1.92755 A25 1.87788 -0.00000 0.00001 -0.00003 -0.00002 1.87786 A26 1.88272 -0.00000 0.00005 -0.00005 -0.00000 1.88272 A27 1.88547 0.00000 0.00004 -0.00004 0.00001 1.88547 A28 2.11520 -0.00002 -0.00007 -0.00006 -0.00013 2.11507 A29 2.14216 0.00001 0.00002 0.00003 0.00005 2.14222 A30 2.02582 0.00001 0.00005 0.00002 0.00007 2.02590 D1 -3.12078 0.00001 0.00010 -0.00000 0.00010 -3.12068 D2 0.01849 0.00001 -0.00013 0.00007 -0.00006 0.01844 D3 -1.01840 0.00000 -0.00002 -0.00005 -0.00007 -1.01847 D4 2.12087 -0.00000 -0.00025 0.00002 -0.00023 2.12065 D5 1.05471 -0.00001 -0.00009 -0.00011 -0.00020 1.05451 D6 -2.08920 -0.00001 -0.00033 -0.00003 -0.00036 -2.08956 D7 2.85399 -0.00000 0.00000 -0.00002 -0.00002 2.85397 D8 -1.24097 0.00000 -0.00001 0.00012 0.00011 -1.24086 D9 0.78622 -0.00000 0.00004 0.00004 0.00008 0.78630 D10 -0.28521 -0.00000 0.00024 -0.00010 0.00014 -0.28507 D11 1.90301 0.00000 0.00023 0.00004 0.00028 1.90328 D12 -2.35299 0.00000 0.00028 -0.00004 0.00024 -2.35275 D13 0.01375 0.00000 0.00021 -0.00006 0.00015 0.01390 D14 -3.12778 0.00001 0.00021 0.00002 0.00023 -3.12755 D15 -3.13034 0.00000 -0.00004 0.00002 -0.00002 -3.13036 D16 0.01131 0.00000 -0.00004 0.00010 0.00006 0.01137 D17 -0.94755 0.00001 0.00022 0.00010 0.00032 -0.94723 D18 1.16094 0.00001 0.00011 0.00010 0.00022 1.16116 D19 -3.04392 0.00001 0.00021 0.00011 0.00032 -3.04359 D20 3.13807 -0.00001 0.00019 -0.00009 0.00010 3.13817 D21 -1.03663 -0.00001 0.00008 -0.00009 -0.00001 -1.03663 D22 1.04170 -0.00001 0.00019 -0.00009 0.00010 1.04180 D23 1.11231 0.00000 0.00012 0.00002 0.00014 1.11245 D24 -3.06238 -0.00000 0.00001 0.00002 0.00003 -3.06235 D25 -0.98406 0.00000 0.00011 0.00003 0.00014 -0.98392 D26 0.98276 -0.00000 -0.00014 -0.00004 -0.00018 0.98258 D27 3.07903 0.00000 -0.00011 -0.00003 -0.00015 3.07889 D28 -1.11839 -0.00000 -0.00013 -0.00005 -0.00018 -1.11858 D29 -3.07124 -0.00000 -0.00018 0.00009 -0.00009 -3.07133 D30 -0.97497 0.00000 -0.00015 0.00009 -0.00006 -0.97503 D31 1.11079 -0.00000 -0.00017 0.00007 -0.00009 1.11070 D32 -1.04062 0.00000 -0.00010 0.00001 -0.00009 -1.04071 D33 1.05565 0.00000 -0.00007 0.00002 -0.00005 1.05559 D34 3.14141 0.00000 -0.00009 -0.00000 -0.00009 3.14132 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-3.706721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3375 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5343 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5447 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1019 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0959 -DE/DX = 0.0 ! ! R13 R(8,9) 1.095 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.5047 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9376 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.9377 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0277 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7254 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7673 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.7523 -DE/DX = 0.0 ! ! A9 A(3,2,13) 123.4803 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3492 -DE/DX = 0.0 ! ! A11 A(2,3,8) 111.1132 -DE/DX = 0.0 ! ! A12 A(2,3,12) 106.5791 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.0913 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.3771 -DE/DX = 0.0 ! ! A15 A(8,3,12) 106.9332 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5479 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4966 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.2053 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9774 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1239 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.3266 -DE/DX = 0.0 ! ! A22 A(3,8,9) 112.197 -DE/DX = 0.0 ! ! A23 A(3,8,10) 110.5499 -DE/DX = 0.0 ! ! A24 A(3,8,11) 110.4442 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.5946 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.8721 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.0294 -DE/DX = 0.0 ! ! A28 A(2,13,14) 121.1919 -DE/DX = 0.0 ! ! A29 A(2,13,15) 122.7369 -DE/DX = 0.0 ! ! A30 A(14,13,15) 116.0712 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -178.8075 -DE/DX = 0.0 ! ! D2 D(16,1,2,13) 1.0596 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -58.35 -DE/DX = 0.0 ! ! D4 D(17,1,2,13) 121.5171 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 60.4306 -DE/DX = 0.0 ! ! D6 D(18,1,2,13) -119.7022 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 163.5218 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -71.1025 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 45.047 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) -16.3414 -DE/DX = 0.0 ! ! D11 D(13,2,3,8) 109.0343 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -134.8161 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 0.788 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -179.2087 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -179.3555 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.6478 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.2906 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 66.5171 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) -174.4036 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 179.7979 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -59.3943 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) 59.685 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 63.7306 -DE/DX = 0.0 ! ! D24 D(12,3,4,6) -175.4616 -DE/DX = 0.0 ! ! D25 D(12,3,4,7) -56.3823 -DE/DX = 0.0 ! ! D26 D(2,3,8,9) 56.3081 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 176.4155 -DE/DX = 0.0 ! ! D28 D(2,3,8,11) -64.0793 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -175.9691 -DE/DX = 0.0 ! ! D30 D(4,3,8,10) -55.8616 -DE/DX = 0.0 ! ! D31 D(4,3,8,11) 63.6436 -DE/DX = 0.0 ! ! D32 D(12,3,8,9) -59.6233 -DE/DX = 0.0 ! ! D33 D(12,3,8,10) 60.4841 -DE/DX = 0.0 ! ! D34 D(12,3,8,11) 179.9894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043105 0.158917 0.047222 2 6 0 -0.049176 -0.042489 1.542806 3 6 0 1.279638 -0.071269 2.291262 4 6 0 1.155642 0.123316 3.808136 5 1 0 0.606279 1.038716 4.052689 6 1 0 0.636450 -0.719357 4.280265 7 1 0 2.150150 0.190556 4.263683 8 6 0 2.062938 -1.366864 1.984759 9 1 0 2.233162 -1.503303 0.911758 10 1 0 3.042849 -1.349534 2.476206 11 1 0 1.514321 -2.242167 2.352418 12 1 0 1.879142 0.766419 1.899918 13 6 0 -1.236773 -0.180784 2.142258 14 1 0 -2.161517 -0.164729 1.570426 15 1 0 -1.341120 -0.314338 3.214348 16 1 0 -0.948134 0.189204 -0.415381 17 1 0 0.558581 1.099640 -0.191259 18 1 0 0.614922 -0.641552 -0.439872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.572492 1.525372 0.000000 4 C 3.922178 2.571147 1.534322 0.000000 5 H 4.139441 2.810362 2.188173 1.095246 0.000000 6 H 4.363722 2.902053 2.188570 1.096614 1.772998 7 H 4.713722 3.506353 2.171817 1.095943 1.774100 8 C 3.187754 2.531860 1.544691 2.523594 3.490703 9 H 2.882142 2.782313 2.205212 3.492269 4.355922 10 H 4.144134 3.484282 2.185653 2.739502 3.758445 11 H 3.639177 2.817548 2.184403 2.800585 3.805214 12 H 2.678166 2.121385 1.101942 2.139703 2.515701 13 C 2.478439 1.337481 2.523196 2.931088 2.921261 14 H 2.699121 2.116055 3.517085 4.011715 3.907762 15 H 3.488658 2.130041 2.789183 2.603449 2.515140 16 H 1.094292 2.167096 3.515214 4.718931 4.806404 17 H 1.098886 2.163518 2.837933 4.159911 4.244654 18 H 1.097718 2.175067 2.868129 4.350055 4.796507 6 7 8 9 10 6 H 0.000000 7 H 1.766212 0.000000 8 C 2.779115 2.761640 0.000000 9 H 3.809317 3.756520 1.094953 0.000000 10 H 3.072866 2.522670 1.096379 1.768257 0.000000 11 H 2.608870 3.158378 1.096498 1.771483 1.774405 12 H 3.068853 2.447947 2.142866 2.500685 2.482655 13 C 2.893112 4.013675 3.509940 3.911986 4.448894 14 H 3.934394 5.096110 4.411668 4.640994 5.413836 15 H 2.282762 3.680352 3.769259 4.414867 4.564611 16 H 5.038400 5.611862 4.153140 3.840120 5.163035 17 H 4.827975 4.817264 3.616876 3.285755 4.391516 18 H 4.720827 5.017246 2.915761 2.277767 3.859997 11 12 13 14 15 11 H 0.000000 12 H 3.064219 0.000000 13 C 3.444123 3.265708 0.000000 14 H 4.294071 4.159631 1.087382 0.000000 15 H 3.551478 3.642232 1.085404 1.843343 0.000000 16 H 4.431248 3.699632 2.600331 2.353932 3.685502 17 H 4.307135 2.495585 3.210621 3.478663 4.148055 18 H 3.341822 3.009195 3.210682 3.460820 4.157704 16 17 18 16 H 0.000000 17 H 1.774631 0.000000 18 H 1.770282 1.759754 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 1.857918 -0.776781 0.363307 2 6 0 0.769156 0.216283 0.025265 3 6 0 -0.653402 -0.219126 0.362173 4 6 0 -1.676013 0.924477 0.386387 5 1 0 -1.361245 1.731445 1.056676 6 1 0 -1.824009 1.352429 -0.612370 7 1 0 -2.648743 0.555219 0.730677 8 6 0 -1.132226 -1.339097 -0.587807 9 1 0 -0.462010 -2.204907 -0.577509 10 1 0 -2.130093 -1.688967 -0.298154 11 1 0 -1.188240 -0.969148 -1.618491 12 1 0 -0.618441 -0.650864 1.375413 13 6 0 1.067646 1.395321 -0.531177 14 1 0 2.095081 1.663533 -0.765355 15 1 0 0.313555 2.136795 -0.775445 16 1 0 2.848965 -0.386248 0.112740 17 1 0 1.849038 -1.019561 1.435001 18 1 0 1.727665 -1.726200 -0.172066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5053663 2.8502997 2.0724732 ********************************************************************** 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 -- -10.19040 -10.18759 -10.17663 -10.17353 -10.17060 Alpha occ. eigenvalues -- -10.16494 -0.81623 -0.74609 -0.68745 -0.66755 Alpha occ. eigenvalues -- -0.60172 -0.50882 -0.46613 -0.44663 -0.42599 Alpha occ. eigenvalues -- -0.40810 -0.39843 -0.38255 -0.37436 -0.35957 Alpha occ. eigenvalues -- -0.33672 -0.32471 -0.31563 -0.23920 Alpha virt. eigenvalues -- 0.03029 0.08771 0.12471 0.13747 0.13891 Alpha virt. eigenvalues -- 0.14721 0.15962 0.16923 0.18061 0.19420 Alpha virt. eigenvalues -- 0.20415 0.20549 0.22902 0.23991 0.25474 Alpha virt. eigenvalues -- 0.26994 0.32124 0.38158 0.49728 0.51355 Alpha virt. eigenvalues -- 0.51914 0.53280 0.55637 0.58303 0.61287 Alpha virt. eigenvalues -- 0.62999 0.64388 0.68078 0.69369 0.70904 Alpha virt. eigenvalues -- 0.76127 0.76748 0.80842 0.82687 0.84612 Alpha virt. eigenvalues -- 0.85407 0.88092 0.89863 0.91052 0.91404 Alpha virt. eigenvalues -- 0.91972 0.92802 0.93537 0.96401 0.97882 Alpha virt. eigenvalues -- 1.00899 1.02853 1.06749 1.11960 1.21024 Alpha virt. eigenvalues -- 1.23629 1.34240 1.40811 1.42837 1.54935 Alpha virt. eigenvalues -- 1.58174 1.66722 1.72902 1.77628 1.78404 Alpha virt. eigenvalues -- 1.84819 1.88815 1.90752 1.96256 1.98559 Alpha virt. eigenvalues -- 2.00635 2.06321 2.09413 2.10998 2.14439 Alpha virt. eigenvalues -- 2.20947 2.26061 2.26436 2.32612 2.33450 Alpha virt. eigenvalues -- 2.36548 2.41032 2.43878 2.53649 2.54565 Alpha virt. eigenvalues -- 2.63980 2.69408 2.89385 2.96355 4.11798 Alpha virt. eigenvalues -- 4.17929 4.24212 4.29338 4.45526 4.59623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186126 0.378265 -0.071097 0.005026 0.000057 -0.000049 2 C 0.378265 4.572023 0.403396 -0.036560 -0.001928 -0.006811 3 C -0.071097 0.403396 4.934447 0.369436 -0.029565 -0.029952 4 C 0.005026 -0.036560 0.369436 5.112442 0.370672 0.371141 5 H 0.000057 -0.001928 -0.029565 0.370672 0.569217 -0.032951 6 H -0.000049 -0.006811 -0.029952 0.371141 -0.032951 0.577807 7 H -0.000142 0.004023 -0.028187 0.367472 -0.029040 -0.032331 8 C -0.002800 -0.045541 0.360400 -0.050762 0.005450 -0.006658 9 H 0.002076 -0.005056 -0.029606 0.005159 -0.000180 -0.000013 10 H 0.000014 0.004643 -0.028637 -0.004032 -0.000065 -0.000134 11 H -0.000267 -0.003684 -0.033127 -0.006177 -0.000062 0.005458 12 H -0.007143 -0.047282 0.370553 -0.046904 -0.003429 0.005948 13 C -0.055895 0.689888 -0.049893 -0.012099 0.002209 0.001823 14 H -0.014187 -0.019640 0.006656 -0.000026 -0.000035 -0.000007 15 H 0.006962 -0.025529 -0.016296 0.006290 0.000862 0.002142 16 H 0.363376 -0.026389 0.004451 -0.000152 -0.000005 0.000003 17 H 0.360709 -0.030566 -0.003209 0.000027 -0.000033 0.000009 18 H 0.363142 -0.032458 -0.001677 0.000039 0.000006 -0.000008 7 8 9 10 11 12 1 C -0.000142 -0.002800 0.002076 0.000014 -0.000267 -0.007143 2 C 0.004023 -0.045541 -0.005056 0.004643 -0.003684 -0.047282 3 C -0.028187 0.360400 -0.029606 -0.028637 -0.033127 0.370553 4 C 0.367472 -0.050762 0.005159 -0.004032 -0.006177 -0.046904 5 H -0.029040 0.005450 -0.000180 -0.000065 -0.000062 -0.003429 6 H -0.032331 -0.006658 -0.000013 -0.000134 0.005458 0.005948 7 H 0.583210 -0.003240 -0.000046 0.003796 -0.000295 -0.004899 8 C -0.003240 5.131098 0.370519 0.365169 0.370501 -0.049903 9 H -0.000046 0.370519 0.574506 -0.030347 -0.030958 -0.003450 10 H 0.003796 0.365169 -0.030347 0.581711 -0.030202 -0.003368 11 H -0.000295 0.370501 -0.030958 -0.030202 0.571991 0.006163 12 H -0.004899 -0.049903 -0.003450 -0.003368 0.006163 0.647766 13 C 0.000458 -0.003674 -0.000113 -0.000021 0.002861 0.004194 14 H -0.000003 -0.000147 -0.000002 0.000004 -0.000044 -0.000189 15 H -0.000131 0.000389 0.000002 -0.000021 0.000012 0.000139 16 H 0.000002 0.000039 -0.000102 0.000003 -0.000013 0.000004 17 H -0.000008 -0.000323 0.000078 -0.000002 0.000057 0.006383 18 H 0.000003 0.001513 0.003984 -0.000170 -0.000036 -0.000641 13 14 15 16 17 18 1 C -0.055895 -0.014187 0.006962 0.363376 0.360709 0.363142 2 C 0.689888 -0.019640 -0.025529 -0.026389 -0.030566 -0.032458 3 C -0.049893 0.006656 -0.016296 0.004451 -0.003209 -0.001677 4 C -0.012099 -0.000026 0.006290 -0.000152 0.000027 0.000039 5 H 0.002209 -0.000035 0.000862 -0.000005 -0.000033 0.000006 6 H 0.001823 -0.000007 0.002142 0.000003 0.000009 -0.000008 7 H 0.000458 -0.000003 -0.000131 0.000002 -0.000008 0.000003 8 C -0.003674 -0.000147 0.000389 0.000039 -0.000323 0.001513 9 H -0.000113 -0.000002 0.000002 -0.000102 0.000078 0.003984 10 H -0.000021 0.000004 -0.000021 0.000003 -0.000002 -0.000170 11 H 0.002861 -0.000044 0.000012 -0.000013 0.000057 -0.000036 12 H 0.004194 -0.000189 0.000139 0.000004 0.006383 -0.000641 13 C 5.118966 0.352229 0.358777 -0.005522 0.000460 -0.000181 14 H 0.352229 0.586221 -0.046292 0.007322 0.000254 0.000168 15 H 0.358777 -0.046292 0.579187 -0.000012 -0.000197 -0.000196 16 H -0.005522 0.007322 -0.000012 0.561596 -0.028103 -0.028126 17 H 0.000460 0.000254 -0.000197 -0.028103 0.581352 -0.037574 18 H -0.000181 0.000168 -0.000196 -0.028126 -0.037574 0.577448 Mulliken charges: 1 1 C -0.514173 2 C 0.229206 3 C -0.128093 4 C -0.450992 5 H 0.148819 6 H 0.144583 7 H 0.139358 8 C -0.442029 9 H 0.143548 10 H 0.141657 11 H 0.147820 12 H 0.126056 13 C -0.404466 14 H 0.127718 15 H 0.133913 16 H 0.151627 17 H 0.150686 18 H 0.154763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057096 2 C 0.229206 3 C -0.002037 4 C -0.018233 8 C -0.009005 13 C -0.142836 Electronic spatial extent (au): = 695.3537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1358 Y= -0.4359 Z= 0.2056 Tot= 0.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9842 YY= -39.6754 ZZ= -40.4528 XY= -0.3603 XZ= -0.1232 YZ= -0.7820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7200 YY= 0.0287 ZZ= -0.7487 XY= -0.3603 XZ= -0.1232 YZ= -0.7820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4225 YYY= -0.2164 ZZZ= 2.0121 XYY= 0.1871 XXY= -0.2014 XXZ= -0.3199 XZZ= -1.1023 YZZ= -0.5229 YYZ= -1.3243 XYZ= -0.1850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.2804 YYYY= -322.8451 ZZZZ= -120.2587 XXXY= 8.3181 XXXZ= -5.4333 YYYX= -2.9042 YYYZ= -2.3455 ZZZX= 3.2440 ZZZY= -0.5281 XXYY= -141.5588 XXZZ= -107.2728 YYZZ= -74.4487 XXYZ= -3.1874 YYXZ= -2.3973 ZZXY= -2.0642 N-N= 2.427330556507D+02 E-N=-1.029924799982D+03 KE= 2.334376581147D+02 B after Tr= 0.021497 0.004476 -0.002643 Rot= 0.999997 0.002415 -0.000683 -0.000649 Ang= 0.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,8,B9,3,A8,4,D7,0 H,8,B10,3,A9,4,D8,0 H,3,B11,4,A10,5,D9,0 C,2,B12,1,A11,3,D10,0 H,13,B13,2,A12,1,D11,0 H,13,B14,2,A13,1,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=1.51190342 B2=1.52537231 B3=1.53432223 B4=1.09524616 B5=1.09661404 B6=1.09594261 B7=1.54469092 B8=1.09495301 B9=1.09637874 B10=1.09649811 B11=1.10194181 B12=1.33748056 B13=1.08738236 B14=1.08540444 B15=1.0942915 B16=1.09888563 B17=1.09771837 A1=115.76725651 A2=114.3492292 A3=111.54786872 A4=111.49656961 A5=110.20534233 A6=110.09132171 A7=112.19699261 A8=110.54992754 A9=110.44421284 A10=107.37713685 A11=120.75229845 A12=121.19185567 A13=122.73693443 A14=111.50468895 A15=110.9375703 A16=111.93771096 D1=163.52175144 D2=-54.29062977 D3=66.51712016 D4=-174.4035642 D5=179.79793555 D6=-175.96906289 D7=-55.86161277 D8=63.64359854 D9=63.73062789 D10=179.86715673 D11=0.78795878 D12=-179.20871758 D13=-178.80754106 D14=-58.35001212 D15=60.43061657 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 2,3-dimethylbut -1-ene\\0,1\C,0.0431052823,0.1589165509,0.0472223581\C,-0.0491760704,- 0.042489019,1.5428064887\C,1.2796379059,-0.071268718,2.2912621217\C,1. 1556423551,0.1233155406,3.8081361352\H,0.6062789083,1.0387159322,4.052 6889277\H,0.6364504354,-0.7193568081,4.2802647348\H,2.1501503974,0.190 55618,4.2636826811\C,2.0629376123,-1.3668641237,1.984758994\H,2.233162 2446,-1.5033026809,0.9117584415\H,3.0428489921,-1.3495339563,2.4762055 369\H,1.5143213837,-2.2421671025,2.3524178604\H,1.8791424417,0.7664185 802,1.8999182077\C,-1.236773033,-0.1807844314,2.1422579713\H,-2.161516 8172,-0.1647294404,1.5704262058\H,-1.3411199905,-0.3143376502,3.214348 4793\H,-0.9481338967,0.1892037187,-0.4153805744\H,0.5585807304,1.09964 02852,-0.1912594134\H,0.6149223105,-0.6415518423,-0.4398723535\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-235.8518844\RMSD=9.164e-09\RMSF=2.211 e-05\Dipole=0.1791853,0.018538,-0.0797112\Quadrupole=0.2318839,-0.8504 734,0.6185895,0.2319034,0.1012609,-0.2695917\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 17 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:14:26 2020. 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-13362/535856/Gau-10937.chk" --------------------------- C6H12 2,3-dimethylbut-1-ene --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0431052823,0.1589165509,0.0472223581 C,0,-0.0491760704,-0.042489019,1.5428064887 C,0,1.2796379059,-0.071268718,2.2912621217 C,0,1.1556423551,0.1233155406,3.8081361352 H,0,0.6062789083,1.0387159322,4.0526889277 H,0,0.6364504354,-0.7193568081,4.2802647348 H,0,2.1501503974,0.19055618,4.2636826811 C,0,2.0629376123,-1.3668641237,1.984758994 H,0,2.2331622446,-1.5033026809,0.9117584415 H,0,3.0428489921,-1.3495339563,2.4762055369 H,0,1.5143213837,-2.2421671025,2.3524178604 H,0,1.8791424417,0.7664185802,1.8999182077 C,0,-1.236773033,-0.1807844314,2.1422579713 H,0,-2.1615168172,-0.1647294404,1.5704262058 H,0,-1.3411199905,-0.3143376502,3.2143484793 H,0,-0.9481338967,0.1892037187,-0.4153805744 H,0,0.5585807304,1.0996402852,-0.1912594134 H,0,0.6149223105,-0.6415518423,-0.4398723535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5254 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3375 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5343 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5447 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.095 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0964 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.5047 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9376 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.9377 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.0277 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.7254 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.4753 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7673 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.7523 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 123.4803 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.3492 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 111.1132 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 106.5791 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 110.0913 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.3771 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 106.9332 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.5479 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.4966 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 110.2053 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.9774 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.1239 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.3266 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 112.197 calculate D2E/DX2 analytically ! ! A23 A(3,8,10) 110.5499 calculate D2E/DX2 analytically ! ! A24 A(3,8,11) 110.4442 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.5946 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.8721 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.0294 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 121.1919 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 122.7369 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 116.0712 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -178.8075 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,13) 1.0596 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -58.35 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,13) 121.5171 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 60.4306 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,13) -119.7022 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 163.5218 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -71.1025 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,12) 45.047 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,4) -16.3414 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,8) 109.0343 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -134.8161 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 0.788 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -179.2087 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) -179.3555 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) 0.6478 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.2906 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) 66.5171 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) -174.4036 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 179.7979 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -59.3943 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) 59.685 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 63.7306 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,6) -175.4616 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,7) -56.3823 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,9) 56.3081 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 176.4155 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,11) -64.0793 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) -175.9691 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,10) -55.8616 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,11) 63.6436 calculate D2E/DX2 analytically ! ! D32 D(12,3,8,9) -59.6233 calculate D2E/DX2 analytically ! ! D33 D(12,3,8,10) 60.4841 calculate D2E/DX2 analytically ! ! D34 D(12,3,8,11) 179.9894 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 0.043105 0.158917 0.047222 2 6 0 -0.049176 -0.042489 1.542806 3 6 0 1.279638 -0.071269 2.291262 4 6 0 1.155642 0.123316 3.808136 5 1 0 0.606279 1.038716 4.052689 6 1 0 0.636450 -0.719357 4.280265 7 1 0 2.150150 0.190556 4.263683 8 6 0 2.062938 -1.366864 1.984759 9 1 0 2.233162 -1.503303 0.911758 10 1 0 3.042849 -1.349534 2.476206 11 1 0 1.514321 -2.242167 2.352418 12 1 0 1.879142 0.766419 1.899918 13 6 0 -1.236773 -0.180784 2.142258 14 1 0 -2.161517 -0.164729 1.570426 15 1 0 -1.341120 -0.314338 3.214348 16 1 0 -0.948134 0.189204 -0.415381 17 1 0 0.558581 1.099640 -0.191259 18 1 0 0.614922 -0.641552 -0.439872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.572492 1.525372 0.000000 4 C 3.922178 2.571147 1.534322 0.000000 5 H 4.139441 2.810362 2.188173 1.095246 0.000000 6 H 4.363722 2.902053 2.188570 1.096614 1.772998 7 H 4.713722 3.506353 2.171817 1.095943 1.774100 8 C 3.187754 2.531860 1.544691 2.523594 3.490703 9 H 2.882142 2.782313 2.205212 3.492269 4.355922 10 H 4.144134 3.484282 2.185653 2.739502 3.758445 11 H 3.639177 2.817548 2.184403 2.800585 3.805214 12 H 2.678166 2.121385 1.101942 2.139703 2.515701 13 C 2.478439 1.337481 2.523196 2.931088 2.921261 14 H 2.699121 2.116055 3.517085 4.011715 3.907762 15 H 3.488658 2.130041 2.789183 2.603449 2.515140 16 H 1.094292 2.167096 3.515214 4.718931 4.806404 17 H 1.098886 2.163518 2.837933 4.159911 4.244654 18 H 1.097718 2.175067 2.868129 4.350055 4.796507 6 7 8 9 10 6 H 0.000000 7 H 1.766212 0.000000 8 C 2.779115 2.761640 0.000000 9 H 3.809317 3.756520 1.094953 0.000000 10 H 3.072866 2.522670 1.096379 1.768257 0.000000 11 H 2.608870 3.158378 1.096498 1.771483 1.774405 12 H 3.068853 2.447947 2.142866 2.500685 2.482655 13 C 2.893112 4.013675 3.509940 3.911986 4.448894 14 H 3.934394 5.096110 4.411668 4.640994 5.413836 15 H 2.282762 3.680352 3.769259 4.414867 4.564611 16 H 5.038400 5.611862 4.153140 3.840120 5.163035 17 H 4.827975 4.817264 3.616876 3.285755 4.391516 18 H 4.720827 5.017246 2.915761 2.277767 3.859997 11 12 13 14 15 11 H 0.000000 12 H 3.064219 0.000000 13 C 3.444123 3.265708 0.000000 14 H 4.294071 4.159631 1.087382 0.000000 15 H 3.551478 3.642232 1.085404 1.843343 0.000000 16 H 4.431248 3.699632 2.600331 2.353932 3.685502 17 H 4.307135 2.495585 3.210621 3.478663 4.148055 18 H 3.341822 3.009195 3.210682 3.460820 4.157704 16 17 18 16 H 0.000000 17 H 1.774631 0.000000 18 H 1.770282 1.759754 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 1.857918 -0.776781 0.363307 2 6 0 0.769156 0.216283 0.025265 3 6 0 -0.653402 -0.219126 0.362173 4 6 0 -1.676013 0.924477 0.386387 5 1 0 -1.361245 1.731445 1.056676 6 1 0 -1.824009 1.352429 -0.612370 7 1 0 -2.648743 0.555219 0.730677 8 6 0 -1.132226 -1.339097 -0.587807 9 1 0 -0.462010 -2.204907 -0.577509 10 1 0 -2.130093 -1.688967 -0.298154 11 1 0 -1.188240 -0.969148 -1.618491 12 1 0 -0.618441 -0.650864 1.375413 13 6 0 1.067646 1.395321 -0.531177 14 1 0 2.095081 1.663533 -0.765355 15 1 0 0.313555 2.136795 -0.775445 16 1 0 2.848965 -0.386248 0.112740 17 1 0 1.849038 -1.019561 1.435001 18 1 0 1.727665 -1.726200 -0.172066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5053663 2.8502997 2.0724732 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 242.7330556507 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= 3.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535856/Gau-10937.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) = -235.851884383 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0103 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= 5.73D+01 5.03D+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= 5.29D+00 6.70D-01. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 2.58D-02 2.77D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 3.33D-05 9.47D-04. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 1.95D-08 1.49D-05. 14 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 9.11D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 4.43D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 63.10 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 -- -10.19040 -10.18759 -10.17663 -10.17353 -10.17060 Alpha occ. eigenvalues -- -10.16494 -0.81623 -0.74609 -0.68745 -0.66755 Alpha occ. eigenvalues -- -0.60172 -0.50882 -0.46613 -0.44663 -0.42599 Alpha occ. eigenvalues -- -0.40810 -0.39843 -0.38255 -0.37436 -0.35957 Alpha occ. eigenvalues -- -0.33672 -0.32471 -0.31563 -0.23920 Alpha virt. eigenvalues -- 0.03029 0.08771 0.12471 0.13747 0.13891 Alpha virt. eigenvalues -- 0.14721 0.15962 0.16923 0.18061 0.19420 Alpha virt. eigenvalues -- 0.20415 0.20549 0.22902 0.23991 0.25474 Alpha virt. eigenvalues -- 0.26994 0.32124 0.38158 0.49728 0.51355 Alpha virt. eigenvalues -- 0.51914 0.53280 0.55637 0.58303 0.61287 Alpha virt. eigenvalues -- 0.62999 0.64388 0.68078 0.69369 0.70904 Alpha virt. eigenvalues -- 0.76127 0.76748 0.80842 0.82687 0.84612 Alpha virt. eigenvalues -- 0.85407 0.88092 0.89863 0.91052 0.91404 Alpha virt. eigenvalues -- 0.91972 0.92802 0.93537 0.96401 0.97882 Alpha virt. eigenvalues -- 1.00899 1.02853 1.06749 1.11960 1.21024 Alpha virt. eigenvalues -- 1.23629 1.34240 1.40811 1.42837 1.54935 Alpha virt. eigenvalues -- 1.58174 1.66722 1.72902 1.77628 1.78404 Alpha virt. eigenvalues -- 1.84819 1.88815 1.90752 1.96256 1.98559 Alpha virt. eigenvalues -- 2.00635 2.06321 2.09413 2.10998 2.14439 Alpha virt. eigenvalues -- 2.20947 2.26061 2.26436 2.32612 2.33450 Alpha virt. eigenvalues -- 2.36548 2.41032 2.43878 2.53649 2.54565 Alpha virt. eigenvalues -- 2.63980 2.69408 2.89385 2.96355 4.11798 Alpha virt. eigenvalues -- 4.17929 4.24212 4.29338 4.45526 4.59623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186125 0.378265 -0.071097 0.005026 0.000057 -0.000049 2 C 0.378265 4.572022 0.403396 -0.036560 -0.001928 -0.006811 3 C -0.071097 0.403396 4.934448 0.369436 -0.029565 -0.029952 4 C 0.005026 -0.036560 0.369436 5.112443 0.370672 0.371141 5 H 0.000057 -0.001928 -0.029565 0.370672 0.569217 -0.032951 6 H -0.000049 -0.006811 -0.029952 0.371141 -0.032951 0.577807 7 H -0.000142 0.004023 -0.028187 0.367472 -0.029040 -0.032331 8 C -0.002800 -0.045541 0.360400 -0.050762 0.005450 -0.006658 9 H 0.002076 -0.005056 -0.029606 0.005159 -0.000180 -0.000013 10 H 0.000014 0.004643 -0.028637 -0.004032 -0.000065 -0.000134 11 H -0.000267 -0.003684 -0.033127 -0.006177 -0.000062 0.005458 12 H -0.007143 -0.047282 0.370553 -0.046904 -0.003429 0.005948 13 C -0.055895 0.689888 -0.049893 -0.012099 0.002209 0.001823 14 H -0.014187 -0.019640 0.006656 -0.000026 -0.000035 -0.000007 15 H 0.006962 -0.025529 -0.016296 0.006290 0.000862 0.002142 16 H 0.363376 -0.026389 0.004451 -0.000152 -0.000005 0.000003 17 H 0.360709 -0.030566 -0.003209 0.000027 -0.000033 0.000009 18 H 0.363142 -0.032458 -0.001677 0.000039 0.000006 -0.000008 7 8 9 10 11 12 1 C -0.000142 -0.002800 0.002076 0.000014 -0.000267 -0.007143 2 C 0.004023 -0.045541 -0.005056 0.004643 -0.003684 -0.047282 3 C -0.028187 0.360400 -0.029606 -0.028637 -0.033127 0.370553 4 C 0.367472 -0.050762 0.005159 -0.004032 -0.006177 -0.046904 5 H -0.029040 0.005450 -0.000180 -0.000065 -0.000062 -0.003429 6 H -0.032331 -0.006658 -0.000013 -0.000134 0.005458 0.005948 7 H 0.583210 -0.003240 -0.000046 0.003796 -0.000295 -0.004899 8 C -0.003240 5.131098 0.370519 0.365169 0.370501 -0.049903 9 H -0.000046 0.370519 0.574505 -0.030347 -0.030958 -0.003450 10 H 0.003796 0.365169 -0.030347 0.581711 -0.030202 -0.003368 11 H -0.000295 0.370501 -0.030958 -0.030202 0.571991 0.006163 12 H -0.004899 -0.049903 -0.003450 -0.003368 0.006163 0.647766 13 C 0.000458 -0.003674 -0.000113 -0.000021 0.002861 0.004194 14 H -0.000003 -0.000147 -0.000002 0.000004 -0.000044 -0.000189 15 H -0.000131 0.000389 0.000002 -0.000021 0.000012 0.000139 16 H 0.000002 0.000039 -0.000102 0.000003 -0.000013 0.000004 17 H -0.000008 -0.000323 0.000078 -0.000002 0.000057 0.006383 18 H 0.000003 0.001513 0.003984 -0.000170 -0.000036 -0.000641 13 14 15 16 17 18 1 C -0.055895 -0.014187 0.006962 0.363376 0.360709 0.363142 2 C 0.689888 -0.019640 -0.025529 -0.026389 -0.030566 -0.032458 3 C -0.049893 0.006656 -0.016296 0.004451 -0.003209 -0.001677 4 C -0.012099 -0.000026 0.006290 -0.000152 0.000027 0.000039 5 H 0.002209 -0.000035 0.000862 -0.000005 -0.000033 0.000006 6 H 0.001823 -0.000007 0.002142 0.000003 0.000009 -0.000008 7 H 0.000458 -0.000003 -0.000131 0.000002 -0.000008 0.000003 8 C -0.003674 -0.000147 0.000389 0.000039 -0.000323 0.001513 9 H -0.000113 -0.000002 0.000002 -0.000102 0.000078 0.003984 10 H -0.000021 0.000004 -0.000021 0.000003 -0.000002 -0.000170 11 H 0.002861 -0.000044 0.000012 -0.000013 0.000057 -0.000036 12 H 0.004194 -0.000189 0.000139 0.000004 0.006383 -0.000641 13 C 5.118966 0.352229 0.358777 -0.005522 0.000460 -0.000181 14 H 0.352229 0.586222 -0.046292 0.007322 0.000254 0.000168 15 H 0.358777 -0.046292 0.579188 -0.000012 -0.000197 -0.000196 16 H -0.005522 0.007322 -0.000012 0.561596 -0.028103 -0.028126 17 H 0.000460 0.000254 -0.000197 -0.028103 0.581352 -0.037574 18 H -0.000181 0.000168 -0.000196 -0.028126 -0.037574 0.577449 Mulliken charges: 1 1 C -0.514172 2 C 0.229207 3 C -0.128094 4 C -0.450992 5 H 0.148819 6 H 0.144583 7 H 0.139358 8 C -0.442029 9 H 0.143548 10 H 0.141657 11 H 0.147820 12 H 0.126057 13 C -0.404466 14 H 0.127718 15 H 0.133913 16 H 0.151627 17 H 0.150686 18 H 0.154763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057096 2 C 0.229207 3 C -0.002037 4 C -0.018233 8 C -0.009004 13 C -0.142836 APT charges: 1 1 C 0.048236 2 C 0.112808 3 C 0.124530 4 C 0.056553 5 H -0.022349 6 H -0.018248 7 H -0.028183 8 C 0.070800 9 H -0.023527 10 H -0.039562 11 H -0.018606 12 H -0.076893 13 C -0.159930 14 H 0.010395 15 H 0.027094 16 H -0.019706 17 H -0.026180 18 H -0.017232 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014882 2 C 0.112808 3 C 0.047637 4 C -0.012228 8 C -0.010894 13 C -0.122441 Electronic spatial extent (au): = 695.3537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1358 Y= -0.4359 Z= 0.2056 Tot= 0.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9842 YY= -39.6754 ZZ= -40.4528 XY= -0.3603 XZ= -0.1232 YZ= -0.7820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7200 YY= 0.0287 ZZ= -0.7487 XY= -0.3603 XZ= -0.1232 YZ= -0.7820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4225 YYY= -0.2164 ZZZ= 2.0121 XYY= 0.1871 XXY= -0.2014 XXZ= -0.3199 XZZ= -1.1023 YZZ= -0.5229 YYZ= -1.3242 XYZ= -0.1850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.2805 YYYY= -322.8451 ZZZZ= -120.2587 XXXY= 8.3181 XXXZ= -5.4333 YYYX= -2.9042 YYYZ= -2.3455 ZZZX= 3.2440 ZZZY= -0.5281 XXYY= -141.5588 XXZZ= -107.2728 YYZZ= -74.4487 XXYZ= -3.1874 YYXZ= -2.3973 ZZXY= -2.0642 N-N= 2.427330556507D+02 E-N=-1.029924796555D+03 KE= 2.334376568391D+02 Exact polarizability: 67.938 2.627 70.160 -2.000 -6.950 51.196 Approx polarizability: 84.591 5.904 101.728 -3.782 -15.211 75.085 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 --- -6.9594 -0.0009 0.0002 0.0002 3.6690 5.6007 Low frequencies --- 43.3442 176.3474 222.8243 Diagonal vibrational polarizability: 1.1228146 1.1699557 3.0522017 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 -- 43.3437 176.3473 222.8242 Red. masses -- 2.3136 1.1011 1.1340 Frc consts -- 0.0026 0.0202 0.0332 IR Inten -- 0.0692 0.2585 0.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.17 -0.00 0.01 0.03 -0.01 -0.01 -0.02 2 6 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.03 3 6 0.01 -0.04 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.03 4 6 0.02 -0.03 0.15 0.00 0.01 0.04 -0.01 0.00 0.03 5 1 0.07 -0.10 0.21 0.02 0.00 0.03 0.04 0.05 -0.05 6 1 -0.02 0.08 0.20 -0.03 0.01 0.05 -0.09 -0.07 0.01 7 1 0.03 -0.05 0.15 0.01 0.00 0.06 0.02 0.02 0.13 8 6 -0.02 0.09 -0.15 0.01 0.01 -0.01 0.06 0.02 -0.02 9 1 0.01 0.11 -0.31 0.02 0.02 -0.01 -0.19 -0.17 0.38 10 1 0.01 0.01 -0.14 0.01 -0.00 -0.02 -0.16 0.35 -0.41 11 1 -0.09 0.23 -0.09 0.01 0.03 -0.00 0.62 -0.09 -0.09 12 1 0.02 -0.16 -0.07 0.00 -0.01 -0.00 -0.03 -0.01 0.03 13 6 -0.03 -0.08 -0.16 -0.01 -0.03 -0.07 -0.03 -0.02 -0.03 14 1 -0.03 -0.08 -0.17 -0.01 -0.03 -0.07 -0.05 -0.03 -0.09 15 1 -0.05 -0.14 -0.27 -0.02 -0.06 -0.14 -0.05 -0.03 -0.02 16 1 0.01 -0.02 -0.01 0.04 0.22 0.53 -0.02 -0.03 -0.08 17 1 0.10 0.35 0.23 -0.36 -0.42 -0.07 0.05 -0.01 -0.02 18 1 -0.04 -0.08 0.44 0.30 0.20 -0.40 -0.06 -0.01 -0.01 4 5 6 A A A Frequencies -- 264.1752 284.7180 308.5355 Red. masses -- 1.8879 1.1595 2.3157 Frc consts -- 0.0776 0.0554 0.1299 IR Inten -- 0.0792 0.0548 0.4147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.04 -0.05 -0.04 0.01 -0.10 0.01 0.05 2 6 -0.01 0.04 0.04 0.01 0.02 -0.00 0.01 0.07 -0.14 3 6 -0.01 0.07 0.07 0.01 0.03 0.00 0.03 0.02 -0.12 4 6 -0.10 -0.02 0.02 -0.05 -0.03 0.01 -0.05 -0.06 0.11 5 1 -0.36 -0.13 0.28 0.15 0.22 -0.39 -0.06 -0.18 0.25 6 1 0.14 0.18 0.07 -0.46 -0.38 -0.08 -0.14 0.14 0.20 7 1 -0.16 -0.18 -0.33 0.11 0.02 0.51 0.00 -0.20 0.10 8 6 0.17 0.04 0.02 0.05 0.03 -0.01 -0.03 -0.09 0.03 9 1 0.33 0.17 -0.07 0.15 0.10 -0.14 -0.15 -0.18 0.28 10 1 0.24 -0.18 0.01 0.12 -0.11 0.05 -0.10 0.10 0.04 11 1 0.07 0.11 0.05 -0.08 0.09 0.02 0.09 -0.32 -0.06 12 1 -0.02 0.06 0.07 0.03 0.02 -0.00 0.17 0.03 -0.12 13 6 0.04 -0.03 -0.08 0.04 0.01 -0.00 0.16 0.10 -0.01 14 1 0.05 -0.14 -0.19 0.04 -0.01 -0.00 0.22 0.05 0.17 15 1 0.09 0.02 -0.06 0.04 0.02 -0.00 0.24 0.16 -0.06 16 1 -0.07 -0.20 -0.12 -0.02 -0.11 -0.00 -0.03 -0.11 0.17 17 1 -0.04 -0.09 -0.04 -0.06 -0.03 0.01 -0.29 0.10 0.07 18 1 -0.25 -0.05 -0.04 -0.12 -0.04 0.02 -0.12 -0.02 0.11 7 8 9 A A A Frequencies -- 356.1044 431.1405 498.4874 Red. masses -- 2.3602 2.2060 2.4937 Frc consts -- 0.1763 0.2416 0.3651 IR Inten -- 0.1796 0.3233 2.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.02 -0.09 -0.08 0.05 -0.12 0.13 -0.05 2 6 -0.06 -0.00 -0.04 0.07 0.05 -0.03 -0.10 0.12 0.11 3 6 -0.02 -0.03 -0.05 0.14 -0.02 0.04 -0.01 -0.12 0.10 4 6 0.17 0.13 0.04 0.10 -0.12 -0.06 0.12 -0.09 -0.02 5 1 0.44 0.01 0.05 -0.07 -0.05 -0.06 0.22 -0.03 -0.14 6 1 0.18 0.22 0.08 0.19 -0.18 -0.11 0.30 -0.22 -0.10 7 1 0.11 0.35 0.12 0.08 -0.19 -0.19 0.02 0.15 -0.05 8 6 0.13 -0.12 -0.03 -0.03 0.08 0.03 -0.04 -0.04 -0.02 9 1 0.31 0.02 0.03 -0.21 -0.05 -0.09 -0.11 -0.09 -0.14 10 1 0.20 -0.31 -0.02 -0.08 0.27 0.08 -0.07 0.01 -0.06 11 1 0.08 -0.18 -0.05 -0.06 0.18 0.07 -0.03 0.11 0.03 12 1 -0.01 -0.02 -0.04 0.19 -0.02 0.04 0.00 -0.18 0.08 13 6 -0.13 0.04 0.02 -0.11 0.10 -0.03 0.11 0.01 -0.04 14 1 -0.14 0.11 0.03 -0.18 0.29 -0.13 0.21 -0.32 0.02 15 1 -0.16 0.01 0.05 -0.27 -0.03 0.06 0.34 0.18 -0.24 16 1 -0.09 -0.11 0.04 0.03 -0.31 0.17 -0.13 0.10 -0.13 17 1 -0.20 0.03 0.03 -0.29 -0.08 0.05 -0.01 -0.01 -0.08 18 1 -0.17 -0.05 0.07 -0.26 -0.06 0.05 -0.24 0.20 -0.14 10 11 12 A A A Frequencies -- 558.6474 722.2869 755.9718 Red. masses -- 2.1986 1.4707 1.6034 Frc consts -- 0.4043 0.4520 0.5399 IR Inten -- 3.3264 0.0376 0.6990 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 -0.06 0.04 -0.01 0.06 -0.05 0.01 2 6 0.10 0.12 0.23 -0.06 -0.06 -0.01 0.04 0.02 -0.08 3 6 0.01 0.02 -0.11 0.04 0.04 -0.06 -0.07 -0.07 0.11 4 6 -0.02 0.03 0.01 0.04 -0.04 -0.01 -0.06 0.04 0.03 5 1 0.05 -0.05 0.07 -0.00 -0.06 0.04 -0.02 0.10 -0.07 6 1 -0.14 0.15 0.08 -0.05 0.02 0.02 0.15 -0.07 -0.05 7 1 0.02 -0.01 0.08 0.10 -0.16 0.00 -0.17 0.24 -0.07 8 6 -0.05 -0.09 -0.04 0.04 0.09 0.05 -0.02 -0.04 -0.00 9 1 -0.08 -0.11 0.04 0.03 0.08 0.08 0.05 0.01 -0.11 10 1 -0.02 -0.02 0.15 0.05 0.11 0.09 -0.06 -0.18 -0.27 11 1 -0.18 -0.27 -0.10 0.02 0.04 0.04 0.14 0.18 0.07 12 1 -0.13 -0.03 -0.12 0.09 0.08 -0.04 0.08 -0.00 0.13 13 6 -0.02 0.03 -0.05 -0.03 -0.08 0.04 0.03 0.08 -0.04 14 1 -0.05 0.19 -0.02 0.06 0.12 0.65 0.07 0.36 0.46 15 1 -0.16 -0.22 -0.37 -0.05 -0.29 -0.50 -0.04 -0.11 -0.43 16 1 0.06 -0.23 -0.18 -0.12 0.11 -0.16 0.12 -0.19 0.01 17 1 0.25 -0.31 -0.04 0.10 -0.04 -0.03 0.01 -0.08 0.01 18 1 -0.31 0.11 -0.18 -0.06 0.08 -0.08 -0.05 -0.03 -0.00 13 14 15 A A A Frequencies -- 900.7884 923.6211 940.1506 Red. masses -- 2.4750 1.3423 1.1672 Frc consts -- 1.1832 0.6747 0.6079 IR Inten -- 1.2243 37.2746 1.5090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.11 -0.04 0.00 0.00 0.01 0.00 0.01 -0.00 2 6 0.06 -0.06 0.01 0.00 0.02 0.04 0.01 0.00 0.01 3 6 0.17 0.03 0.08 0.00 0.00 -0.00 -0.00 -0.04 -0.02 4 6 -0.04 0.15 0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.08 5 1 -0.42 0.33 -0.01 -0.01 0.01 -0.00 0.28 -0.30 0.14 6 1 -0.11 -0.02 -0.03 0.01 -0.02 -0.01 -0.25 0.37 0.12 7 1 0.02 -0.13 -0.07 0.00 0.00 0.01 0.04 0.03 0.18 8 6 -0.01 -0.16 -0.09 -0.00 0.00 -0.01 0.03 -0.03 0.06 9 1 -0.20 -0.31 -0.35 -0.00 0.00 0.02 -0.13 -0.16 -0.33 10 1 -0.07 0.03 -0.09 0.01 0.01 0.03 -0.07 0.12 -0.12 11 1 -0.06 0.06 -0.01 -0.01 -0.03 -0.02 0.07 0.40 0.21 12 1 0.23 0.09 0.10 -0.01 -0.03 -0.01 -0.08 0.33 0.14 13 6 0.02 -0.09 0.04 -0.02 -0.07 -0.15 0.00 -0.00 -0.01 14 1 -0.03 0.08 0.04 0.07 0.26 0.60 0.00 0.00 -0.02 15 1 -0.15 -0.25 0.09 0.08 0.30 0.65 0.00 0.02 0.07 16 1 -0.09 0.08 -0.02 -0.00 -0.01 -0.02 0.01 -0.02 0.00 17 1 -0.15 0.10 -0.04 0.03 -0.04 -0.00 -0.02 -0.00 -0.00 18 1 -0.15 0.12 -0.04 -0.03 0.03 -0.02 -0.04 0.02 -0.01 16 17 18 A A A Frequencies -- 972.7331 976.3099 1028.0822 Red. masses -- 1.6464 1.5844 1.3289 Frc consts -- 0.9179 0.8898 0.8275 IR Inten -- 0.5149 0.0815 2.2492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.03 -0.04 0.06 -0.03 -0.08 -0.09 0.06 2 6 0.10 -0.03 0.01 0.07 -0.03 -0.00 -0.03 0.02 -0.00 3 6 -0.09 0.02 0.01 -0.01 -0.10 -0.03 0.01 0.05 0.00 4 6 0.06 -0.06 -0.01 -0.12 0.00 0.01 -0.00 -0.03 0.02 5 1 0.05 -0.09 0.04 0.22 -0.05 -0.08 0.07 -0.01 -0.04 6 1 -0.02 -0.02 0.01 0.18 0.03 -0.02 0.12 -0.05 -0.01 7 1 0.10 -0.13 0.02 -0.30 0.47 -0.02 -0.06 0.10 -0.02 8 6 -0.08 0.02 0.02 0.08 0.07 0.03 0.01 -0.03 -0.01 9 1 0.23 0.26 0.16 -0.11 -0.08 0.06 -0.06 -0.09 -0.10 10 1 -0.04 -0.35 -0.28 0.09 0.30 0.32 -0.02 0.06 -0.01 11 1 0.16 0.01 0.00 -0.13 -0.07 -0.01 -0.02 0.05 0.02 12 1 -0.14 0.10 0.04 0.01 -0.30 -0.12 0.16 0.09 0.01 13 6 0.10 -0.04 0.01 0.05 -0.04 0.01 0.06 0.04 -0.02 14 1 -0.07 0.40 -0.20 -0.04 0.22 -0.09 -0.04 0.30 -0.14 15 1 -0.27 -0.34 0.23 -0.16 -0.23 0.12 -0.12 -0.11 0.07 16 1 -0.04 0.03 -0.02 -0.01 0.01 0.02 -0.36 0.47 -0.19 17 1 -0.11 0.07 -0.03 -0.13 0.08 -0.02 0.42 -0.09 0.06 18 1 -0.13 0.10 -0.03 -0.08 0.05 -0.00 0.38 -0.09 -0.06 19 20 21 A A A Frequencies -- 1076.3350 1134.2408 1143.2229 Red. masses -- 1.4020 1.7537 1.9638 Frc consts -- 0.9570 1.3293 1.5122 IR Inten -- 0.8375 1.2810 5.0807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.13 0.04 0.01 -0.04 0.04 0.03 0.04 2 6 0.01 0.04 0.09 0.00 0.02 0.04 -0.03 -0.04 -0.09 3 6 -0.02 0.02 0.04 0.02 0.18 -0.04 -0.08 0.12 0.16 4 6 0.02 -0.01 -0.02 -0.05 -0.11 0.05 0.04 -0.06 -0.02 5 1 0.01 -0.05 0.04 0.32 -0.10 -0.13 0.14 -0.17 0.05 6 1 -0.06 0.04 0.02 0.40 -0.14 -0.03 0.01 0.03 0.03 7 1 0.06 -0.07 0.04 -0.25 0.37 -0.04 0.08 -0.06 0.09 8 6 0.01 -0.01 -0.03 -0.03 -0.05 -0.02 0.07 -0.02 -0.12 9 1 -0.06 -0.06 -0.01 0.01 -0.01 -0.09 -0.20 -0.22 0.01 10 1 0.01 0.08 0.09 -0.06 -0.08 -0.15 0.09 0.25 0.32 11 1 -0.08 -0.07 -0.04 0.03 0.01 -0.01 -0.30 -0.29 -0.19 12 1 -0.23 -0.01 0.04 0.36 0.38 0.03 -0.38 0.19 0.20 13 6 0.01 0.01 -0.02 -0.04 -0.06 0.03 0.03 0.00 0.01 14 1 0.02 0.15 0.16 -0.01 -0.18 0.07 -0.01 0.14 0.02 15 1 -0.04 -0.10 -0.19 -0.00 -0.04 0.01 -0.05 -0.08 0.01 16 1 0.00 0.13 0.25 0.12 -0.11 0.10 0.08 -0.15 -0.06 17 1 -0.33 0.47 -0.00 -0.16 0.09 -0.02 0.04 -0.17 -0.01 18 1 0.38 -0.34 0.30 -0.05 -0.03 0.07 -0.18 0.13 -0.09 22 23 24 A A A Frequencies -- 1196.1032 1274.2146 1347.8416 Red. masses -- 1.8772 1.9764 1.3674 Frc consts -- 1.5823 1.8906 1.4636 IR Inten -- 5.0255 5.6467 1.9101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.08 0.00 0.01 -0.01 -0.00 -0.01 2 6 0.08 -0.02 -0.01 0.23 -0.08 -0.02 0.03 0.01 0.02 3 6 0.14 -0.02 0.13 -0.04 0.04 -0.04 -0.04 -0.14 -0.04 4 6 -0.08 -0.01 -0.10 0.00 -0.03 0.06 0.02 0.02 0.04 5 1 0.25 -0.27 0.07 -0.02 0.08 -0.07 -0.12 0.10 -0.00 6 1 -0.15 0.38 0.09 0.14 -0.17 -0.02 -0.03 -0.11 -0.01 7 1 -0.06 0.19 0.18 -0.07 0.04 -0.06 -0.03 0.01 -0.09 8 6 -0.09 0.05 -0.07 0.02 -0.02 0.03 0.01 0.05 -0.05 9 1 0.14 0.21 0.28 -0.05 -0.07 -0.11 -0.02 0.03 0.17 10 1 0.05 -0.28 -0.01 -0.02 0.03 -0.06 0.08 0.02 0.15 11 1 0.03 -0.32 -0.20 -0.02 0.07 0.06 -0.08 -0.14 -0.11 12 1 0.15 -0.05 0.11 -0.63 0.05 -0.01 0.22 0.80 0.36 13 6 -0.05 0.02 -0.00 -0.09 0.04 -0.01 -0.01 0.00 -0.00 14 1 0.03 -0.16 0.10 0.04 -0.27 0.13 0.01 -0.05 -0.01 15 1 0.09 0.12 -0.09 0.21 0.30 -0.16 0.02 0.03 0.01 16 1 -0.14 0.16 -0.06 -0.22 0.26 -0.13 -0.02 0.03 0.02 17 1 0.07 0.02 0.02 0.02 0.08 0.02 0.03 0.01 0.00 18 1 0.06 0.01 -0.04 0.00 0.06 -0.10 0.02 -0.02 0.01 25 26 27 A A A Frequencies -- 1396.4712 1424.7839 1441.2105 Red. masses -- 1.5912 1.2809 1.2086 Frc consts -- 1.8283 1.5320 1.4791 IR Inten -- 1.5663 2.3508 2.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.03 0.02 -0.00 -0.09 0.07 -0.03 2 6 0.11 -0.01 0.01 0.04 0.01 -0.01 0.02 0.03 -0.02 3 6 -0.17 0.03 0.04 -0.04 0.02 0.01 0.00 -0.00 0.00 4 6 0.02 0.03 -0.05 0.07 -0.07 -0.01 0.00 0.00 0.00 5 1 0.05 -0.15 0.14 -0.33 0.14 -0.06 0.01 -0.01 0.01 6 1 -0.07 -0.05 -0.06 -0.27 0.23 0.15 -0.01 -0.03 -0.01 7 1 0.14 -0.19 0.06 -0.11 0.35 -0.02 -0.01 0.02 -0.02 8 6 0.05 0.01 0.01 -0.02 -0.07 -0.06 0.02 0.03 0.03 9 1 -0.15 -0.15 -0.04 0.22 0.14 0.26 -0.09 -0.06 -0.16 10 1 0.00 0.02 -0.10 -0.03 0.28 0.28 -0.02 -0.08 -0.19 11 1 -0.20 -0.06 -0.01 0.07 0.37 0.11 -0.09 -0.20 -0.05 12 1 0.78 -0.24 -0.11 0.13 -0.08 -0.04 -0.08 -0.01 -0.00 13 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 14 1 0.01 -0.13 0.04 0.03 -0.14 0.06 0.06 -0.21 0.09 15 1 0.05 0.07 -0.03 -0.06 -0.04 0.02 -0.14 -0.12 0.07 16 1 -0.04 0.09 0.03 0.04 -0.12 0.02 0.17 -0.40 0.18 17 1 0.02 0.08 0.02 0.10 -0.05 -0.02 0.41 -0.31 -0.09 18 1 -0.03 0.02 -0.04 0.13 -0.03 0.03 0.41 -0.16 0.24 28 29 30 A A A Frequencies -- 1443.0369 1474.5799 1509.6265 Red. masses -- 1.2433 1.1994 1.0464 Frc consts -- 1.5254 1.5366 1.4050 IR Inten -- 5.3368 0.7741 6.0211 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 -0.01 0.05 -0.02 -0.01 -0.02 -0.05 2 6 -0.02 0.03 -0.01 -0.01 -0.10 0.05 -0.00 -0.01 -0.01 3 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 4 6 0.07 -0.07 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 0.01 5 1 -0.34 0.17 -0.09 -0.13 0.10 -0.09 0.07 0.05 -0.09 6 1 -0.28 0.23 0.17 -0.01 0.16 0.08 -0.02 0.06 0.04 7 1 -0.13 0.38 -0.06 -0.02 0.10 0.04 -0.01 -0.05 -0.08 8 6 0.03 0.06 0.05 0.01 0.01 0.01 -0.01 0.01 -0.02 9 1 -0.22 -0.15 -0.23 -0.03 -0.02 -0.05 -0.13 -0.09 0.08 10 1 0.01 -0.21 -0.30 -0.00 -0.02 -0.07 0.10 -0.17 0.13 11 1 -0.14 -0.32 -0.08 -0.04 -0.07 -0.02 0.11 0.12 0.03 12 1 -0.02 -0.02 -0.01 0.11 0.01 -0.01 -0.03 -0.03 -0.02 13 6 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 14 1 0.03 -0.09 0.03 -0.17 0.51 -0.21 -0.01 0.02 -0.00 15 1 -0.09 -0.09 0.05 0.41 0.38 -0.21 0.01 0.01 -0.00 16 1 -0.05 0.15 -0.02 0.02 -0.02 0.03 0.07 0.20 0.62 17 1 -0.09 0.14 0.04 -0.02 -0.28 -0.09 0.49 0.12 0.01 18 1 -0.15 0.06 -0.11 -0.01 -0.13 0.28 -0.40 0.01 0.03 31 32 33 A A A Frequencies -- 1519.0433 1522.1807 1529.7037 Red. masses -- 1.0483 1.0474 1.0552 Frc consts -- 1.4253 1.4298 1.4548 IR Inten -- 3.5002 6.3170 6.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.02 -0.00 -0.04 -0.01 0.02 2 6 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 3 6 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 4 6 0.02 0.02 -0.02 -0.01 -0.00 -0.04 0.01 0.00 0.01 5 1 -0.17 -0.21 0.34 -0.31 -0.05 0.18 0.03 -0.03 0.03 6 1 -0.09 -0.30 -0.13 0.32 -0.03 -0.08 -0.15 -0.07 -0.00 7 1 -0.02 0.23 0.12 0.11 0.13 0.47 -0.05 0.04 -0.12 8 6 -0.03 -0.00 0.01 0.01 -0.02 0.02 -0.03 0.02 0.00 9 1 0.09 0.08 -0.35 0.22 0.15 -0.04 -0.08 -0.04 -0.27 10 1 0.02 0.10 0.24 -0.15 0.26 -0.20 0.10 -0.09 0.27 11 1 0.38 -0.19 -0.08 -0.21 -0.11 -0.01 0.39 -0.11 -0.06 12 1 0.01 0.00 -0.00 -0.04 0.06 0.02 0.04 -0.01 -0.01 13 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 14 1 0.03 -0.06 0.03 -0.04 0.09 -0.03 -0.07 0.17 -0.07 15 1 -0.05 -0.03 0.01 0.06 0.04 -0.03 0.14 0.11 -0.07 16 1 -0.06 0.22 0.05 0.07 -0.09 0.20 0.10 -0.34 -0.02 17 1 -0.03 -0.22 -0.06 0.21 0.26 0.06 0.10 0.36 0.09 18 1 -0.19 -0.11 0.24 -0.03 0.11 -0.21 0.27 0.18 -0.38 34 35 36 A A A Frequencies -- 1536.7213 1544.5922 1731.4305 Red. masses -- 1.0439 1.0604 4.7515 Frc consts -- 1.4524 1.4906 8.3925 IR Inten -- 6.0641 3.1367 13.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.00 0.00 0.01 -0.04 0.02 2 6 0.00 0.01 0.00 0.02 0.01 -0.01 0.09 0.39 -0.19 3 6 -0.01 0.00 -0.02 -0.04 -0.02 0.01 -0.01 -0.04 0.02 4 6 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 0.00 0.01 0.00 5 1 -0.28 0.02 0.08 0.02 0.28 -0.37 0.02 0.01 -0.00 6 1 0.34 0.06 -0.04 0.32 0.42 0.14 -0.02 -0.01 -0.00 7 1 0.12 0.07 0.43 0.14 -0.28 0.14 0.02 -0.05 -0.02 8 6 0.00 0.03 -0.02 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 9 1 -0.35 -0.25 0.17 0.12 0.10 -0.34 0.01 0.01 0.01 10 1 0.21 -0.42 0.19 -0.02 0.16 0.18 -0.00 -0.00 0.02 11 1 0.16 0.23 0.05 0.28 -0.22 -0.08 0.02 0.02 0.01 12 1 -0.02 -0.00 -0.03 0.08 0.00 0.01 -0.20 -0.05 0.01 13 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.09 -0.33 0.16 14 1 0.01 -0.04 0.01 0.04 -0.10 0.04 -0.36 0.32 -0.10 15 1 -0.04 -0.04 0.01 -0.08 -0.06 0.04 0.49 0.11 -0.11 16 1 -0.01 -0.04 -0.12 -0.03 0.06 -0.02 -0.09 0.16 -0.06 17 1 -0.08 -0.06 -0.01 -0.03 -0.04 -0.01 0.05 -0.18 -0.02 18 1 0.10 -0.02 0.03 -0.03 -0.02 0.04 0.06 -0.11 0.14 37 38 39 A A A Frequencies -- 2995.4538 3033.0098 3044.6196 Red. masses -- 1.0823 1.0395 1.0353 Frc consts -- 5.7217 5.6338 5.6546 IR Inten -- 24.7024 28.2218 28.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.04 -0.03 0.00 -0.00 0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.03 -0.07 0.00 0.00 -0.01 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.02 0.00 5 1 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.11 0.25 0.22 6 1 -0.01 0.03 -0.06 -0.00 0.01 -0.02 -0.05 0.17 -0.40 7 1 0.04 0.02 -0.01 -0.00 -0.00 0.00 -0.34 -0.14 0.13 8 6 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 -0.02 9 1 -0.02 0.02 0.00 -0.05 0.06 -0.00 -0.22 0.27 -0.01 10 1 0.03 0.01 -0.01 0.06 0.02 -0.02 0.41 0.14 -0.13 11 1 -0.00 0.03 -0.07 0.00 -0.02 0.04 0.02 -0.16 0.42 12 1 0.03 -0.39 0.91 0.00 -0.03 0.07 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 16 1 -0.02 -0.01 0.01 0.34 0.15 -0.09 -0.03 -0.01 0.01 17 1 0.00 0.01 -0.07 -0.01 -0.15 0.71 0.00 0.02 -0.09 18 1 0.00 0.02 0.02 -0.07 -0.47 -0.28 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 3049.1285 3080.1177 3107.3881 Red. masses -- 1.0359 1.0982 1.1024 Frc consts -- 5.6746 6.1384 6.2715 IR Inten -- 20.5438 27.8782 2.4426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.04 -0.08 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.03 0.03 -0.00 0.00 0.00 0.00 0.03 0.03 -0.06 5 1 -0.12 -0.28 -0.24 -0.00 -0.01 -0.01 0.03 0.07 0.04 6 1 0.05 -0.18 0.43 0.00 0.00 -0.00 0.08 -0.22 0.52 7 1 0.35 0.14 -0.13 0.00 0.00 -0.00 -0.52 -0.20 0.17 8 6 -0.02 -0.02 -0.02 -0.01 0.00 -0.00 -0.03 -0.02 0.04 9 1 -0.21 0.26 -0.01 0.03 -0.04 0.00 0.03 -0.05 0.01 10 1 0.38 0.13 -0.12 0.07 0.03 -0.02 0.38 0.12 -0.11 11 1 0.02 -0.15 0.39 0.00 -0.02 0.06 -0.03 0.13 -0.35 12 1 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.01 0.03 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 16 1 -0.02 -0.01 0.01 -0.08 -0.04 0.00 0.01 0.01 -0.00 17 1 0.00 0.02 -0.07 -0.01 -0.15 0.60 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.10 0.67 0.37 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3113.9067 3120.7032 3121.8581 Red. masses -- 1.1019 1.1018 1.1016 Frc consts -- 6.2954 6.3222 6.3258 IR Inten -- 65.9740 23.3318 45.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 -0.02 0.04 -0.04 -0.04 -0.03 -0.04 -0.04 -0.04 5 1 -0.03 -0.08 -0.06 0.15 0.39 0.33 0.19 0.48 0.40 6 1 -0.06 0.15 -0.36 0.01 -0.07 0.14 0.02 -0.11 0.22 7 1 0.33 0.13 -0.11 0.26 0.10 -0.10 0.28 0.11 -0.11 8 6 -0.05 -0.02 0.05 0.04 -0.04 0.02 -0.04 0.04 -0.02 9 1 0.10 -0.14 0.01 -0.37 0.46 -0.01 0.31 -0.39 0.01 10 1 0.58 0.20 -0.17 -0.09 -0.04 0.04 0.13 0.06 -0.05 11 1 -0.04 0.17 -0.47 -0.01 0.11 -0.32 0.00 -0.08 0.24 12 1 -0.00 0.04 -0.09 -0.00 0.01 -0.02 0.00 -0.02 0.05 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 15 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.01 0.00 -0.30 -0.12 0.08 0.22 0.09 -0.06 17 1 -0.00 0.00 -0.02 0.00 -0.02 0.11 -0.00 0.01 -0.08 18 1 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.03 0.02 46 47 48 A A A Frequencies -- 3125.5334 3165.4186 3242.2182 Red. masses -- 1.1002 1.0614 1.1135 Frc consts -- 6.3325 6.2663 6.8966 IR Inten -- 25.2428 11.8429 18.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 -0.01 0.02 7 1 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 6 0.02 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.22 0.28 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.07 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.06 -0.18 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.03 -0.05 0.03 -0.09 0.04 -0.01 14 1 -0.04 -0.01 0.01 0.77 0.19 -0.17 0.54 0.15 -0.13 15 1 0.01 -0.01 0.00 -0.42 0.39 -0.12 0.57 -0.56 0.18 16 1 0.74 0.30 -0.19 0.04 0.02 -0.01 0.02 0.00 -0.00 17 1 -0.01 0.03 -0.21 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 0.03 0.26 0.16 0.00 -0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 400.575913 633.175953 870.815234 X 0.999566 -0.029173 0.004209 Y 0.029191 0.999565 -0.004304 Z -0.004081 0.004425 0.999982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21622 0.13679 0.09946 Rotational constants (GHZ): 4.50537 2.85030 2.07247 Zero-point vibrational energy 435494.3 (Joules/Mol) 104.08564 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.36 253.72 320.59 380.09 409.65 (Kelvin) 443.91 512.35 620.32 717.21 803.77 1039.21 1087.67 1296.03 1328.88 1352.67 1399.55 1404.69 1479.18 1548.61 1631.92 1644.84 1720.93 1833.31 1939.24 2009.21 2049.95 2073.58 2076.21 2121.59 2172.02 2185.56 2190.08 2200.90 2211.00 2222.32 2491.14 4309.79 4363.82 4380.53 4387.02 4431.60 4470.84 4480.22 4490.00 4491.66 4496.95 4554.33 4664.83 Zero-point correction= 0.165871 (Hartree/Particle) Thermal correction to Energy= 0.173667 Thermal correction to Enthalpy= 0.174611 Thermal correction to Gibbs Free Energy= 0.134316 Sum of electronic and zero-point Energies= -235.686013 Sum of electronic and thermal Energies= -235.678218 Sum of electronic and thermal Enthalpies= -235.677273 Sum of electronic and thermal Free Energies= -235.717568 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.978 28.350 84.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.893 Vibrational 107.200 22.388 18.713 Vibration 1 0.595 1.980 5.100 Vibration 2 0.628 1.871 2.367 Vibration 3 0.649 1.806 1.936 Vibration 4 0.671 1.739 1.634 Vibration 5 0.683 1.702 1.505 Vibration 6 0.698 1.657 1.370 Vibration 7 0.732 1.563 1.139 Vibration 8 0.792 1.402 0.855 Vibration 9 0.854 1.253 0.662 Vibration 10 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.165540D-61 -61.781096 -142.256231 Total V=0 0.326745D+15 14.514209 33.420202 Vib (Bot) 0.324631D-74 -74.488610 -171.516363 Vib (Bot) 1 0.477226D+01 0.678724 1.562819 Vib (Bot) 2 0.114037D+01 0.057046 0.131353 Vib (Bot) 3 0.886654D+00 -0.052246 -0.120300 Vib (Bot) 4 0.733718D+00 -0.134471 -0.309631 Vib (Bot) 5 0.673578D+00 -0.171612 -0.395151 Vib (Bot) 6 0.613391D+00 -0.212262 -0.488752 Vib (Bot) 7 0.516040D+00 -0.287317 -0.661571 Vib (Bot) 8 0.403774D+00 -0.393862 -0.906900 Vib (Bot) 9 0.330145D+00 -0.481295 -1.108222 Vib (Bot) 10 0.278578D+00 -0.555053 -1.278058 Vib (V=0) 0.640760D+02 1.806695 4.160070 Vib (V=0) 1 0.529838D+01 0.724143 1.667401 Vib (V=0) 2 0.174517D+01 0.241837 0.556851 Vib (V=0) 3 0.151792D+01 0.181248 0.417339 Vib (V=0) 4 0.138789D+01 0.142354 0.327782 Vib (V=0) 5 0.133887D+01 0.126739 0.291828 Vib (V=0) 6 0.129136D+01 0.111047 0.255695 Vib (V=0) 7 0.121854D+01 0.085839 0.197652 Vib (V=0) 8 0.114268D+01 0.057923 0.133374 Vib (V=0) 9 0.109916D+01 0.041062 0.094549 Vib (V=0) 10 0.107237D+01 0.030344 0.069870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.168234D+06 5.225913 12.033110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022120 -0.000048130 -0.000032060 2 6 0.000002018 0.000009654 0.000078463 3 6 -0.000020433 -0.000075074 -0.000054823 4 6 0.000018760 -0.000000812 0.000042753 5 1 0.000002540 0.000005455 0.000000333 6 1 0.000000676 -0.000001389 -0.000022590 7 1 -0.000013921 0.000011741 0.000004619 8 6 0.000000774 0.000047372 0.000008001 9 1 0.000004183 -0.000005498 -0.000001284 10 1 -0.000003723 0.000000450 -0.000003502 11 1 -0.000003928 0.000001602 0.000001714 12 1 -0.000001140 -0.000000187 -0.000008185 13 6 0.000013089 0.000001199 -0.000017660 14 1 0.000007004 -0.000000488 -0.000010358 15 1 0.000000115 0.000005413 0.000000996 16 1 0.000005653 0.000013026 -0.000000007 17 1 0.000008659 0.000019562 0.000004083 18 1 0.000001792 0.000016102 0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078463 RMS 0.000022112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039912 RMS 0.000012132 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 --- 0.00075 0.00245 0.00292 0.00431 0.01803 Eigenvalues --- 0.02968 0.03696 0.03924 0.04519 0.04677 Eigenvalues --- 0.04804 0.04841 0.04933 0.05439 0.05956 Eigenvalues --- 0.06181 0.10979 0.12249 0.12451 0.12577 Eigenvalues --- 0.12743 0.13343 0.14017 0.14470 0.14802 Eigenvalues --- 0.15120 0.15411 0.17939 0.19184 0.19965 Eigenvalues --- 0.24197 0.28038 0.29218 0.31475 0.32315 Eigenvalues --- 0.33075 0.33316 0.33590 0.33689 0.33797 Eigenvalues --- 0.33911 0.34354 0.34652 0.34693 0.34766 Eigenvalues --- 0.36191 0.37488 0.62926 Angle between quadratic step and forces= 52.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026785 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 0.00002 0.00000 0.00011 0.00011 2.85719 R2 2.06791 -0.00000 0.00000 -0.00002 -0.00002 2.06789 R3 2.07659 0.00002 0.00000 0.00007 0.00007 2.07666 R4 2.07439 -0.00002 0.00000 -0.00006 -0.00006 2.07433 R5 2.88254 -0.00003 0.00000 -0.00014 -0.00014 2.88239 R6 2.52747 -0.00003 0.00000 -0.00005 -0.00005 2.52742 R7 2.89945 0.00003 0.00000 0.00012 0.00012 2.89957 R8 2.91904 -0.00004 0.00000 -0.00018 -0.00018 2.91886 R9 2.08237 0.00000 0.00000 0.00002 0.00002 2.08239 R10 2.06972 0.00000 0.00000 0.00001 0.00001 2.06972 R11 2.07230 -0.00001 0.00000 -0.00003 -0.00003 2.07227 R12 2.07103 -0.00001 0.00000 -0.00004 -0.00004 2.07099 R13 2.06916 0.00000 0.00000 0.00001 0.00001 2.06917 R14 2.07186 -0.00001 0.00000 -0.00002 -0.00002 2.07184 R15 2.07208 0.00000 0.00000 0.00001 0.00001 2.07210 R16 2.05485 -0.00000 0.00000 -0.00001 -0.00001 2.05485 R17 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 A1 1.94612 0.00001 0.00000 0.00009 0.00009 1.94621 A2 1.93623 -0.00002 0.00000 -0.00020 -0.00020 1.93603 A3 1.95368 0.00000 0.00000 0.00005 0.00005 1.95373 A4 1.88544 -0.00000 0.00000 -0.00008 -0.00008 1.88536 A5 1.88016 0.00001 0.00000 0.00016 0.00016 1.88033 A6 1.85834 0.00000 0.00000 -0.00003 -0.00003 1.85832 A7 2.02052 -0.00002 0.00000 -0.00011 -0.00011 2.02041 A8 2.10753 -0.00002 0.00000 -0.00011 -0.00011 2.10741 A9 2.15514 0.00004 0.00000 0.00022 0.00022 2.15536 A10 1.99577 -0.00001 0.00000 -0.00009 -0.00009 1.99569 A11 1.93929 0.00002 0.00000 0.00024 0.00024 1.93953 A12 1.86016 -0.00001 0.00000 -0.00013 -0.00013 1.86003 A13 1.92146 -0.00000 0.00000 0.00001 0.00001 1.92146 A14 1.87408 0.00001 0.00000 0.00001 0.00001 1.87410 A15 1.86634 -0.00001 0.00000 -0.00006 -0.00006 1.86628 A16 1.94688 0.00000 0.00000 -0.00004 -0.00004 1.94684 A17 1.94598 -0.00003 0.00000 -0.00024 -0.00024 1.94574 A18 1.92345 0.00002 0.00000 0.00016 0.00016 1.92361 A19 1.88456 0.00001 0.00000 0.00007 0.00007 1.88463 A20 1.88712 -0.00001 0.00000 -0.00007 -0.00007 1.88705 A21 1.87320 0.00001 0.00000 0.00013 0.00013 1.87333 A22 1.95821 0.00001 0.00000 0.00010 0.00010 1.95831 A23 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A24 1.92762 -0.00001 0.00000 -0.00002 -0.00002 1.92760 A25 1.87788 -0.00000 0.00000 -0.00003 -0.00003 1.87785 A26 1.88272 -0.00000 0.00000 -0.00003 -0.00003 1.88269 A27 1.88547 0.00000 0.00000 -0.00001 -0.00001 1.88545 A28 2.11520 -0.00002 0.00000 -0.00013 -0.00013 2.11507 A29 2.14216 0.00001 0.00000 0.00006 0.00006 2.14222 A30 2.02582 0.00001 0.00000 0.00007 0.00007 2.02590 D1 -3.12078 0.00001 0.00000 0.00011 0.00011 -3.12067 D2 0.01849 0.00001 0.00000 -0.00008 -0.00008 0.01841 D3 -1.01840 0.00000 0.00000 -0.00007 -0.00007 -1.01847 D4 2.12087 -0.00000 0.00000 -0.00026 -0.00026 2.12062 D5 1.05471 -0.00001 0.00000 -0.00020 -0.00020 1.05451 D6 -2.08920 -0.00001 0.00000 -0.00039 -0.00039 -2.08959 D7 2.85399 -0.00000 0.00000 0.00004 0.00004 2.85404 D8 -1.24097 0.00000 0.00000 0.00018 0.00018 -1.24079 D9 0.78622 -0.00000 0.00000 0.00016 0.00016 0.78638 D10 -0.28521 -0.00000 0.00000 0.00024 0.00024 -0.28497 D11 1.90301 0.00000 0.00000 0.00038 0.00038 1.90338 D12 -2.35299 0.00000 0.00000 0.00036 0.00036 -2.35263 D13 0.01375 0.00000 0.00000 0.00014 0.00014 0.01389 D14 -3.12778 0.00001 0.00000 0.00024 0.00024 -3.12754 D15 -3.13034 0.00000 0.00000 -0.00007 -0.00007 -3.13041 D16 0.01131 0.00000 0.00000 0.00003 0.00003 0.01134 D17 -0.94755 0.00001 0.00000 0.00031 0.00031 -0.94724 D18 1.16094 0.00001 0.00000 0.00020 0.00020 1.16114 D19 -3.04392 0.00001 0.00000 0.00031 0.00031 -3.04361 D20 3.13807 -0.00001 0.00000 0.00005 0.00005 3.13811 D21 -1.03663 -0.00001 0.00000 -0.00006 -0.00006 -1.03669 D22 1.04170 -0.00001 0.00000 0.00005 0.00005 1.04175 D23 1.11231 0.00000 0.00000 0.00010 0.00010 1.11241 D24 -3.06238 -0.00000 0.00000 -0.00001 -0.00001 -3.06239 D25 -0.98406 0.00000 0.00000 0.00010 0.00010 -0.98395 D26 0.98276 -0.00000 0.00000 -0.00016 -0.00016 0.98260 D27 3.07903 0.00000 0.00000 -0.00014 -0.00014 3.07889 D28 -1.11839 -0.00000 0.00000 -0.00018 -0.00018 -1.11857 D29 -3.07124 -0.00000 0.00000 -0.00009 -0.00009 -3.07133 D30 -0.97497 0.00000 0.00000 -0.00007 -0.00007 -0.97504 D31 1.11079 -0.00000 0.00000 -0.00010 -0.00010 1.11069 D32 -1.04062 0.00000 0.00000 -0.00010 -0.00010 -1.04072 D33 1.05565 0.00000 0.00000 -0.00008 -0.00008 1.05557 D34 3.14141 0.00000 0.00000 -0.00012 -0.00012 3.14129 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.193903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3375 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5343 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5447 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1019 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0959 -DE/DX = 0.0 ! ! R13 R(8,9) 1.095 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.5047 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9376 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.9377 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0277 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.7254 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7673 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.7523 -DE/DX = 0.0 ! ! A9 A(3,2,13) 123.4803 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3492 -DE/DX = 0.0 ! ! A11 A(2,3,8) 111.1132 -DE/DX = 0.0 ! ! A12 A(2,3,12) 106.5791 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.0913 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.3771 -DE/DX = 0.0 ! ! A15 A(8,3,12) 106.9332 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5479 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4966 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.2053 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9774 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1239 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.3266 -DE/DX = 0.0 ! ! A22 A(3,8,9) 112.197 -DE/DX = 0.0 ! ! A23 A(3,8,10) 110.5499 -DE/DX = 0.0 ! ! A24 A(3,8,11) 110.4442 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.5946 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.8721 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.0294 -DE/DX = 0.0 ! ! A28 A(2,13,14) 121.1919 -DE/DX = 0.0 ! ! A29 A(2,13,15) 122.7369 -DE/DX = 0.0 ! ! A30 A(14,13,15) 116.0712 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -178.8075 -DE/DX = 0.0 ! ! D2 D(16,1,2,13) 1.0596 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -58.35 -DE/DX = 0.0 ! ! D4 D(17,1,2,13) 121.5171 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 60.4306 -DE/DX = 0.0 ! ! D6 D(18,1,2,13) -119.7022 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 163.5218 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -71.1025 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 45.047 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) -16.3414 -DE/DX = 0.0 ! ! D11 D(13,2,3,8) 109.0343 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -134.8161 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 0.788 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -179.2087 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -179.3555 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.6478 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.2906 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 66.5171 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) -174.4036 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 179.7979 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -59.3943 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) 59.685 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 63.7306 -DE/DX = 0.0 ! ! D24 D(12,3,4,6) -175.4616 -DE/DX = 0.0 ! ! D25 D(12,3,4,7) -56.3823 -DE/DX = 0.0 ! ! D26 D(2,3,8,9) 56.3081 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 176.4155 -DE/DX = 0.0 ! ! D28 D(2,3,8,11) -64.0793 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -175.9691 -DE/DX = 0.0 ! ! D30 D(4,3,8,10) -55.8616 -DE/DX = 0.0 ! ! D31 D(4,3,8,11) 63.6436 -DE/DX = 0.0 ! ! D32 D(12,3,8,9) -59.6233 -DE/DX = 0.0 ! ! D33 D(12,3,8,10) 60.4841 -DE/DX = 0.0 ! ! D34 D(12,3,8,11) 179.9894 -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 0.196989D+00 0.500695D+00 0.167014D+01 x 0.179184D+00 0.455441D+00 0.151919D+01 y 0.185377D-01 0.471182D-01 0.157169D+00 z -0.797117D-01 -0.202607D+00 -0.675824D+00 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 0.630977D+02 0.935012D+01 0.104034D+02 aniso 0.223617D+02 0.331367D+01 0.368695D+01 xx 0.735547D+02 0.108997D+02 0.121275D+02 yx -0.122475D+01 -0.181490D+00 -0.201935D+00 yy 0.490381D+02 0.726670D+01 0.808530D+01 zx -0.182505D+01 -0.270445D+00 -0.300910D+00 zy -0.136089D+01 -0.201662D+00 -0.224380D+00 zz 0.667003D+02 0.988396D+01 0.109974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09634608 -0.30184911 0.06624553 6 2.61867286 -0.20023976 -1.27183842 6 4.94047508 -0.12627053 0.43484734 6 7.42916611 -0.77569394 -0.90361055 1 7.31748401 -2.60139856 -1.87214090 1 7.93456162 0.66293550 -2.30694544 1 8.97680180 -0.86844261 0.46948538 6 5.17112603 2.45132596 1.78525738 1 3.47462558 2.91795077 2.87409897 1 6.77488320 2.44423458 3.09693498 1 5.47785287 3.96641931 0.40542732 1 4.63688678 -1.56065638 1.91357275 6 2.74273142 -0.18391403 -3.79621110 1 1.03979618 -0.21886537 -4.94565376 1 4.51992017 -0.13579669 -4.81913161 1 -1.47211180 -0.39060801 -1.27849186 1 -0.02160575 -1.96657890 1.30196400 1 -0.20468167 1.35375272 1.27927753 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.196989D+00 0.500695D+00 0.167014D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.196989D+00 0.500695D+00 0.167014D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.630977D+02 0.935012D+01 0.104034D+02 aniso 0.223617D+02 0.331367D+01 0.368695D+01 xx 0.666401D+02 0.987504D+01 0.109875D+02 yx 0.798492D+00 0.118324D+00 0.131654D+00 yy 0.492003D+02 0.729074D+01 0.811204D+01 zx 0.132747D+01 0.196711D+00 0.218871D+00 zy 0.279766D+01 0.414571D+00 0.461272D+00 zz 0.734527D+02 0.108846D+02 0.121107D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 2,3-dimethylbut-1-ene\\0,1\C,0.0431052823,0.1589165509,0.0472 223581\C,-0.0491760704,-0.042489019,1.5428064887\C,1.2796379059,-0.071 268718,2.2912621217\C,1.1556423551,0.1233155406,3.8081361352\H,0.60627 89083,1.0387159322,4.0526889277\H,0.6364504354,-0.7193568081,4.2802647 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LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 11 minutes 54.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 60.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:15:26 2020.