Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236689/Gau-2754064.inp" -scrdir="/scratch/webmo-1704971/236689/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2754066. 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 9-Mar-2025 ****************************************** ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------------------- C6H14 n-hexane eclipsed conformer --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 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 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 120. D2 180. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 60. D9 -60. D10 60. D11 -120. D12 0. D13 120. D14 -120. D15 180. D16 -60. D17 60. 18 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(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.09 estimate D2E/DX2 ! ! R10 R(3,15) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,12) 1.09 estimate D2E/DX2 ! ! R13 R(4,13) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.54 estimate D2E/DX2 ! ! R15 R(5,10) 1.09 estimate D2E/DX2 ! ! R16 R(5,11) 1.09 estimate D2E/DX2 ! ! R17 R(6,7) 1.09 estimate D2E/DX2 ! ! R18 R(6,8) 1.09 estimate D2E/DX2 ! ! R19 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,15) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A33 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A34 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A35 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A36 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 120.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -120.0 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(16,2,3,14) 120.0 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -120.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -120.0 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 0.0 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 120.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(14,3,4,12) 180.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) -60.0 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(15,3,4,12) 60.0 estimate D2E/DX2 ! ! D27 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(12,4,5,10) 180.0 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -60.0 estimate D2E/DX2 ! ! D34 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(13,4,5,10) 60.0 estimate D2E/DX2 ! ! D36 D(13,4,5,11) 180.0 estimate D2E/DX2 ! ! D37 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D38 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D40 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D41 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D42 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D43 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D44 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D45 D(11,5,6,9) 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= 110 maximum allowed number of steps= 120. Search for a saddle point of order 1. 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 1.451926 0.000000 2.053333 4 6 0 1.693914 1.257405 2.908889 5 6 0 3.145840 1.257405 3.422222 6 6 0 3.387827 2.514809 4.277778 7 1 0 4.415489 2.514809 4.641111 8 1 0 3.216550 3.404791 3.672222 9 1 0 2.702719 2.514809 5.125556 10 1 0 3.317116 0.367423 4.027778 11 1 0 3.830947 1.257405 2.574444 12 1 0 1.522637 2.147386 2.303333 13 1 0 1.008806 1.257405 3.756667 14 1 0 1.623203 -0.889981 2.658889 15 1 0 2.137034 0.000000 1.205556 16 1 0 -0.513831 0.889981 1.903333 17 1 0 -0.513831 -0.889981 1.903333 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 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 2.514809 1.540000 0.000000 4 C 3.593333 2.514809 1.540000 0.000000 5 C 4.815494 3.875582 2.514809 1.540000 0.000000 6 C 6.008413 5.029619 3.875582 2.514809 1.540000 7 H 6.881913 5.952957 4.669429 3.462461 2.163046 8 H 5.951807 5.146374 4.162607 2.740870 2.163046 9 H 6.316667 5.146374 4.162607 2.740870 2.163046 10 H 5.230799 4.162607 2.740870 2.163046 1.090000 11 H 4.783826 4.162607 2.740870 2.163046 1.090000 12 H 3.497861 2.740870 2.163046 1.090000 2.163046 13 H 4.087946 2.740870 2.163046 1.090000 2.163046 14 H 3.239837 2.163046 1.090000 2.163046 2.740870 15 H 2.453625 2.163046 1.090000 2.163046 2.740870 16 H 2.163046 1.090000 2.163046 2.453625 3.979348 17 H 2.163046 1.090000 2.163046 3.239837 4.506826 18 H 1.090000 2.163046 3.462461 4.437959 5.773180 19 H 1.090000 2.163046 2.740870 3.497861 4.625246 20 H 1.090000 2.163046 2.740870 4.087946 5.086174 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080996 2.514809 2.488748 14 H 4.162607 4.828941 4.691553 4.340783 2.514809 15 H 4.162607 4.828941 4.340783 4.691553 3.080996 16 H 4.847782 5.868023 4.834147 4.834147 4.411631 17 H 5.696799 6.586822 5.957330 5.685201 4.557465 18 H 6.881913 7.810033 6.774337 7.097035 6.188211 19 H 5.695598 6.550379 5.469430 6.128556 5.235774 20 H 6.433690 7.201389 6.483476 6.819951 5.359229 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 3.080996 3.059760 2.488748 0.000000 15 H 2.514809 2.488748 3.059760 1.779963 0.000000 16 H 4.411631 2.426575 2.426575 2.882021 2.882021 17 H 4.892725 3.678695 3.219400 2.266667 2.882021 18 H 5.815298 4.269239 4.764732 4.117399 3.532239 19 H 4.446212 3.116066 4.165861 3.678695 2.426575 20 H 4.923928 4.165861 4.672330 3.219400 2.426575 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 2.488748 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921875 -0.135033 -0.590123 2 6 0 1.906791 -0.246307 0.562623 3 6 0 0.661901 0.598488 0.233730 4 6 0 -0.580181 -0.311096 0.195148 5 6 0 -1.825071 0.533698 -0.133745 6 6 0 -3.067154 -0.375886 -0.172327 7 1 0 -3.948277 0.222053 -0.405115 8 1 0 -2.934114 -1.140237 -0.937943 9 1 0 -3.198206 -0.853270 0.798770 10 1 0 -1.958111 1.298049 0.631871 11 1 0 -1.694019 1.011083 -1.104842 12 1 0 -0.447141 -1.075447 -0.570468 13 1 0 -0.711234 -0.788481 1.166245 14 1 0 0.528861 1.362839 0.999346 15 1 0 0.792953 1.075873 -0.737367 16 1 0 1.615070 -1.288729 0.690508 17 1 0 2.361167 0.119418 1.483431 18 1 0 3.802998 -0.732972 -0.357335 19 1 0 2.467499 -0.500758 -1.510931 20 1 0 3.213595 0.907390 -0.718008 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8999957 1.2249658 1.2172825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.6079323075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.43D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.149393154 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.15911 -10.15856 -10.15761 -10.15569 -10.15375 Alpha occ. eigenvalues -- -10.15272 -0.80770 -0.76734 -0.70586 -0.63619 Alpha occ. eigenvalues -- -0.58166 -0.57673 -0.48135 -0.45421 -0.43677 Alpha occ. eigenvalues -- -0.41880 -0.40877 -0.37899 -0.37171 -0.36293 Alpha occ. eigenvalues -- -0.34124 -0.33801 -0.33218 -0.32259 -0.29521 Alpha virt. eigenvalues -- 0.00698 0.01596 0.02233 0.02543 0.03796 Alpha virt. eigenvalues -- 0.04858 0.04946 0.06031 0.06441 0.06831 Alpha virt. eigenvalues -- 0.07744 0.07976 0.08916 0.09404 0.09940 Alpha virt. eigenvalues -- 0.11820 0.11892 0.12592 0.13267 0.15581 Alpha virt. eigenvalues -- 0.15941 0.16975 0.17363 0.18295 0.18761 Alpha virt. eigenvalues -- 0.19327 0.20137 0.20217 0.21730 0.21998 Alpha virt. eigenvalues -- 0.22510 0.22894 0.23512 0.24285 0.24955 Alpha virt. eigenvalues -- 0.25786 0.26996 0.27596 0.28284 0.29362 Alpha virt. eigenvalues -- 0.29492 0.31671 0.33569 0.39324 0.40012 Alpha virt. eigenvalues -- 0.41421 0.42256 0.43029 0.43993 0.46706 Alpha virt. eigenvalues -- 0.47096 0.48891 0.50852 0.51230 0.52867 Alpha virt. eigenvalues -- 0.53512 0.55784 0.56530 0.57852 0.58884 Alpha virt. eigenvalues -- 0.59892 0.61497 0.62698 0.62999 0.63493 Alpha virt. eigenvalues -- 0.64759 0.65667 0.66527 0.67256 0.67970 Alpha virt. eigenvalues -- 0.69745 0.70500 0.71692 0.73266 0.73551 Alpha virt. eigenvalues -- 0.74482 0.75159 0.77424 0.84512 0.86718 Alpha virt. eigenvalues -- 0.87941 0.88970 0.89977 0.91240 0.93846 Alpha virt. eigenvalues -- 0.95528 0.97858 0.99847 1.01260 1.03897 Alpha virt. eigenvalues -- 1.06525 1.07295 1.10231 1.14921 1.15842 Alpha virt. eigenvalues -- 1.18814 1.21485 1.22008 1.23866 1.24603 Alpha virt. eigenvalues -- 1.26002 1.26967 1.31135 1.32257 1.33664 Alpha virt. eigenvalues -- 1.37029 1.39455 1.41211 1.42867 1.46570 Alpha virt. eigenvalues -- 1.47049 1.48210 1.53597 1.66654 1.69972 Alpha virt. eigenvalues -- 1.71058 1.72094 1.74688 1.75781 1.78247 Alpha virt. eigenvalues -- 1.80116 1.83838 1.87636 1.93732 1.95972 Alpha virt. eigenvalues -- 1.97738 2.02197 2.06770 2.09856 2.15252 Alpha virt. eigenvalues -- 2.16875 2.18269 2.19610 2.22279 2.23910 Alpha virt. eigenvalues -- 2.26564 2.27704 2.28306 2.31059 2.32779 Alpha virt. eigenvalues -- 2.33671 2.34736 2.35432 2.36955 2.38061 Alpha virt. eigenvalues -- 2.39356 2.42065 2.43343 2.45553 2.47702 Alpha virt. eigenvalues -- 2.48616 2.51420 2.58508 2.64377 2.67064 Alpha virt. eigenvalues -- 2.68714 2.69214 2.69984 2.72730 2.73666 Alpha virt. eigenvalues -- 2.77359 2.81285 2.83046 2.84227 2.86240 Alpha virt. eigenvalues -- 2.89973 2.93085 2.99002 3.02424 3.15339 Alpha virt. eigenvalues -- 3.21951 3.23647 3.24985 3.25923 3.26653 Alpha virt. eigenvalues -- 3.28169 3.33456 3.34660 3.37652 3.38740 Alpha virt. eigenvalues -- 3.40087 3.41684 3.42272 3.44734 3.47315 Alpha virt. eigenvalues -- 3.51504 3.53913 3.54985 3.57151 3.59390 Alpha virt. eigenvalues -- 3.61086 3.61843 3.62790 3.64250 3.65112 Alpha virt. eigenvalues -- 3.66625 3.69091 3.69261 3.77889 3.88981 Alpha virt. eigenvalues -- 3.96429 4.04225 4.20680 4.23044 4.24059 Alpha virt. eigenvalues -- 4.24296 4.26001 4.26408 4.28147 4.34674 Alpha virt. eigenvalues -- 4.38701 4.43869 4.50936 4.54835 4.59269 Alpha virt. eigenvalues -- 23.88547 23.90738 23.97891 24.03364 24.04518 Alpha virt. eigenvalues -- 24.09106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073896 0.220236 -0.057965 0.022947 -0.005672 0.001472 2 C 0.220236 5.208222 0.122214 0.055160 -0.037076 -0.016535 3 C -0.057965 0.122214 5.391627 -0.064604 0.154632 -0.067401 4 C 0.022947 0.055160 -0.064604 5.323644 0.027624 0.040683 5 C -0.005672 -0.037076 0.154632 0.027624 5.224913 0.125282 6 C 0.001472 -0.016535 -0.067401 0.040683 0.125282 5.232178 7 H -0.000100 0.000415 0.000305 0.025131 -0.051452 0.401543 8 H 0.000495 -0.001012 -0.003101 -0.013223 -0.047393 0.432530 9 H -0.000018 0.000415 0.001841 -0.017703 -0.042150 0.426269 10 H 0.000956 -0.001005 -0.017541 -0.044035 0.435634 -0.035375 11 H 0.000560 -0.004431 -0.009444 -0.055889 0.439507 -0.031891 12 H 0.002843 0.001099 -0.064761 0.460291 -0.059762 -0.004074 13 H 0.002552 -0.026245 -0.059152 0.470201 -0.053460 0.000964 14 H 0.010634 -0.022385 0.435278 -0.072163 -0.008575 -0.001753 15 H -0.005738 -0.100926 0.479756 -0.050552 -0.000428 0.002702 16 H -0.034499 0.431311 -0.050909 -0.025064 0.008455 -0.000965 17 H -0.041890 0.412026 -0.037883 0.013281 -0.000434 0.000540 18 H 0.407542 -0.061303 0.033436 -0.004379 0.000550 -0.000036 19 H 0.425472 -0.046628 -0.013232 0.006308 -0.000701 0.000213 20 H 0.439694 -0.052556 -0.016144 -0.001656 0.000764 -0.000041 7 8 9 10 11 12 1 C -0.000100 0.000495 -0.000018 0.000956 0.000560 0.002843 2 C 0.000415 -0.001012 0.000415 -0.001005 -0.004431 0.001099 3 C 0.000305 -0.003101 0.001841 -0.017541 -0.009444 -0.064761 4 C 0.025131 -0.013223 -0.017703 -0.044035 -0.055889 0.460291 5 C -0.051452 -0.047393 -0.042150 0.435634 0.439507 -0.059762 6 C 0.401543 0.432530 0.426269 -0.035375 -0.031891 -0.004074 7 H 0.581624 -0.028828 -0.029119 -0.004738 -0.004917 -0.000187 8 H -0.028828 0.580601 -0.034682 0.008002 -0.007565 0.003944 9 H -0.029119 -0.034682 0.581029 -0.007599 0.008021 -0.000275 10 H -0.004738 0.008002 -0.007599 0.608089 -0.042628 0.008419 11 H -0.004917 -0.007565 0.008021 -0.042628 0.608306 -0.008145 12 H -0.000187 0.003944 -0.000275 0.008419 -0.008145 0.605641 13 H -0.000163 -0.000249 0.003826 -0.008381 0.008352 -0.045066 14 H -0.000007 0.000002 0.000048 0.004143 -0.000512 0.008650 15 H -0.000008 0.000082 -0.000013 -0.000408 0.003995 -0.008586 16 H 0.000005 0.000018 -0.000009 0.000054 0.000026 0.001671 17 H -0.000001 0.000002 -0.000001 0.000018 -0.000001 -0.000055 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000131 19 H -0.000000 0.000002 -0.000000 0.000001 -0.000012 0.000508 20 H 0.000000 0.000000 -0.000000 0.000003 -0.000014 0.000024 13 14 15 16 17 18 1 C 0.002552 0.010634 -0.005738 -0.034499 -0.041890 0.407542 2 C -0.026245 -0.022385 -0.100926 0.431311 0.412026 -0.061303 3 C -0.059152 0.435278 0.479756 -0.050909 -0.037883 0.033436 4 C 0.470201 -0.072163 -0.050552 -0.025064 0.013281 -0.004379 5 C -0.053460 -0.008575 -0.000428 0.008455 -0.000434 0.000550 6 C 0.000964 -0.001753 0.002702 -0.000965 0.000540 -0.000036 7 H -0.000163 -0.000007 -0.000008 0.000005 -0.000001 0.000000 8 H -0.000249 0.000002 0.000082 0.000018 0.000002 0.000000 9 H 0.003826 0.000048 -0.000013 -0.000009 -0.000001 -0.000000 10 H -0.008381 0.004143 -0.000408 0.000054 0.000018 0.000000 11 H 0.008352 -0.000512 0.003995 0.000026 -0.000001 -0.000000 12 H -0.045066 0.008650 -0.008586 0.001671 -0.000055 -0.000131 13 H 0.602542 -0.007922 0.008492 0.001861 0.000722 0.000035 14 H -0.007922 0.616259 -0.042419 0.005168 -0.015958 -0.000595 15 H 0.008492 -0.042419 0.608767 0.005083 0.005530 0.000785 16 H 0.001861 0.005168 0.005083 0.614738 -0.040932 -0.004194 17 H 0.000722 -0.015958 0.005530 -0.040932 0.621969 -0.004642 18 H 0.000035 -0.000595 0.000785 -0.004194 -0.004642 0.581911 19 H -0.000005 -0.000038 0.000836 -0.007854 0.008080 -0.029109 20 H -0.000025 0.000620 0.002016 0.008013 -0.007054 -0.028466 19 20 1 C 0.425472 0.439694 2 C -0.046628 -0.052556 3 C -0.013232 -0.016144 4 C 0.006308 -0.001656 5 C -0.000701 0.000764 6 C 0.000213 -0.000041 7 H -0.000000 0.000000 8 H 0.000002 0.000000 9 H -0.000000 -0.000000 10 H 0.000001 0.000003 11 H -0.000012 -0.000014 12 H 0.000508 0.000024 13 H -0.000005 -0.000025 14 H -0.000038 0.000620 15 H 0.000836 0.002016 16 H -0.007854 0.008013 17 H 0.008080 -0.007054 18 H -0.029109 -0.028466 19 H 0.579896 -0.034002 20 H -0.034002 0.574152 Mulliken charges: 1 1 C -0.463418 2 C -0.080996 3 C -0.156954 4 C -0.096002 5 C -0.110258 6 C -0.506307 7 H 0.110497 8 H 0.110375 9 H 0.110119 10 H 0.096389 11 H 0.096683 12 H 0.097952 13 H 0.101123 14 H 0.091525 15 H 0.091035 16 H 0.088023 17 H 0.086682 18 H 0.108597 19 H 0.110264 20 H 0.114671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129886 2 C 0.093710 3 C 0.025606 4 C 0.103073 5 C 0.082814 6 C -0.175316 Electronic spatial extent (au): = 1065.2107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0120 Y= 0.0672 Z= 0.0885 Tot= 0.1118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4040 YY= -42.5447 ZZ= -41.6673 XY= -0.2342 XZ= 0.2759 YZ= 0.3649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5320 YY= 0.3273 ZZ= 1.2047 XY= -0.2342 XZ= 0.2759 YZ= 0.3649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9738 YYY= -0.0806 ZZZ= 0.7172 XYY= 1.1353 XXY= 2.8563 XXZ= 2.9101 XZZ= -1.8008 YZZ= 0.4066 YYZ= 0.0996 XYZ= 0.3367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1289.5871 YYYY= -143.8025 ZZZZ= -129.2995 XXXY= -12.6208 XXXZ= 9.6521 YYYX= -0.2672 YYYZ= 1.4141 ZZZX= 1.3319 ZZZY= 1.5842 XXYY= -231.4435 XXZZ= -233.4192 YYZZ= -43.3874 XXYZ= -0.9976 YYXZ= -0.0030 ZZXY= 1.7516 N-N= 2.466079323075D+02 E-N=-1.041557786623D+03 KE= 2.360131901060D+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 -0.009560552 -0.000559960 0.011801555 2 6 0.009946630 -0.006447256 -0.015314009 3 6 -0.016277800 0.014228212 0.009868061 4 6 0.023397212 -0.021948931 -0.004438965 5 6 -0.013777319 0.019957308 0.007211502 6 6 0.005562826 -0.011944777 -0.005362311 7 1 0.000730974 0.004705439 0.003134481 8 1 0.000589442 0.003158251 0.002080133 9 1 0.000558142 0.003092497 0.002144268 10 1 0.002315318 -0.003007064 -0.001201508 11 1 0.002323402 -0.003160305 -0.000964574 12 1 -0.002732611 0.002988404 0.000157976 13 1 -0.002773669 0.002450722 0.000879909 14 1 0.004928985 -0.001412178 -0.000338100 15 1 0.003464078 -0.002444574 0.000935221 16 1 -0.003938827 -0.001413224 0.001368702 17 1 -0.005012810 0.001320350 0.001005819 18 1 -0.000041113 0.000155803 -0.005915207 19 1 0.000279224 0.000271672 -0.003534028 20 1 0.000018468 0.000009614 -0.003518925 ------------------------------------------------------------------- Cartesian Forces: Max 0.023397212 RMS 0.007460371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015521079 RMS 0.004110012 Search for a saddle point. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03840 0.03840 0.03840 0.03840 0.04896 Eigenvalues --- 0.04896 0.04896 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07655 0.07655 0.07655 Eigenvalues --- 0.07655 0.11701 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21948 0.21948 Eigenvalues --- 0.28519 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 0.34813 0.34813 Eigenvectors required to have negative eigenvalues: D8 D5 D9 D6 D7 1 -0.24801 -0.24801 -0.24801 -0.24801 -0.24801 D4 D2 D3 D1 D38 1 -0.24801 -0.24801 -0.24801 -0.24801 0.12242 RFO step: Lambda0=2.381246901D-03 Lambda=-1.00329364D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08790374 RMS(Int)= 0.00263981 Iteration 2 RMS(Cart)= 0.00304785 RMS(Int)= 0.00041593 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00041589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00116 0.00000 0.00394 0.00394 2.91412 R2 2.05980 0.00201 0.00000 0.00561 0.00561 2.06542 R3 2.05980 0.00153 0.00000 0.00427 0.00427 2.06407 R4 2.05980 0.00117 0.00000 0.00328 0.00328 2.06308 R5 2.91018 0.01254 0.00000 0.04246 0.04246 2.95264 R6 2.05980 0.00116 0.00000 0.00324 0.00324 2.06304 R7 2.05980 0.00162 0.00000 0.00453 0.00453 2.06433 R8 2.91018 0.00154 0.00000 0.00522 0.00522 2.91540 R9 2.05980 0.00174 0.00000 0.00486 0.00486 2.06466 R10 2.05980 0.00145 0.00000 0.00405 0.00405 2.06385 R11 2.91018 0.00075 0.00000 0.00253 0.00253 2.91271 R12 2.05980 0.00278 0.00000 0.00777 0.00777 2.06757 R13 2.05980 0.00243 0.00000 0.00678 0.00678 2.06658 R14 2.91018 0.00147 0.00000 0.00499 0.00499 2.91516 R15 2.05980 0.00215 0.00000 0.00601 0.00601 2.06581 R16 2.05980 0.00221 0.00000 0.00617 0.00617 2.06597 R17 2.05980 0.00173 0.00000 0.00484 0.00484 2.06464 R18 2.05980 0.00133 0.00000 0.00372 0.00372 2.06352 R19 2.05980 0.00132 0.00000 0.00367 0.00367 2.06348 A1 1.91063 0.00691 0.00000 0.04279 0.04233 1.95296 A2 1.91063 0.00265 0.00000 0.01433 0.01409 1.92473 A3 1.91063 0.00288 0.00000 0.01608 0.01581 1.92644 A4 1.91063 -0.00455 0.00000 -0.02502 -0.02543 1.88520 A5 1.91063 -0.00454 0.00000 -0.02416 -0.02464 1.88599 A6 1.91063 -0.00336 0.00000 -0.02402 -0.02405 1.88658 A7 1.91063 0.01318 0.00000 0.07130 0.07058 1.98122 A8 1.91063 -0.00382 0.00000 -0.01608 -0.01693 1.89370 A9 1.91063 -0.00443 0.00000 -0.01747 -0.01889 1.89175 A10 1.91063 -0.00290 0.00000 -0.00220 -0.00223 1.90840 A11 1.91063 -0.00174 0.00000 0.01040 0.01017 1.92080 A12 1.91063 -0.00029 0.00000 -0.04596 -0.04647 1.86416 A13 1.91063 0.01535 0.00000 0.08096 0.08022 1.99085 A14 1.91063 -0.00225 0.00000 0.00944 0.00934 1.91998 A15 1.91063 -0.00328 0.00000 -0.00167 -0.00158 1.90906 A16 1.91063 -0.00531 0.00000 -0.02299 -0.02465 1.88598 A17 1.91063 -0.00475 0.00000 -0.02160 -0.02272 1.88791 A18 1.91063 0.00025 0.00000 -0.04415 -0.04492 1.86571 A19 1.91063 0.01552 0.00000 0.07972 0.07916 1.98979 A20 1.91063 -0.00426 0.00000 -0.01329 -0.01385 1.89678 A21 1.91063 -0.00416 0.00000 -0.01170 -0.01236 1.89827 A22 1.91063 -0.00399 0.00000 -0.01033 -0.01075 1.89989 A23 1.91063 -0.00395 0.00000 -0.00918 -0.00970 1.90093 A24 1.91063 0.00084 0.00000 -0.03521 -0.03574 1.87489 A25 1.91063 0.01251 0.00000 0.06611 0.06560 1.97623 A26 1.91063 -0.00352 0.00000 -0.01137 -0.01199 1.89864 A27 1.91063 -0.00345 0.00000 -0.01070 -0.01132 1.89931 A28 1.91063 -0.00282 0.00000 -0.00355 -0.00384 1.90679 A29 1.91063 -0.00287 0.00000 -0.00380 -0.00412 1.90652 A30 1.91063 0.00016 0.00000 -0.03669 -0.03704 1.87360 A31 1.91063 0.00653 0.00000 0.04002 0.03955 1.95018 A32 1.91063 0.00323 0.00000 0.01821 0.01793 1.92856 A33 1.91063 0.00320 0.00000 0.01802 0.01774 1.92838 A34 1.91063 -0.00466 0.00000 -0.02581 -0.02626 1.88437 A35 1.91063 -0.00465 0.00000 -0.02573 -0.02618 1.88446 A36 1.91063 -0.00366 0.00000 -0.02471 -0.02479 1.88584 D1 3.14159 0.00045 0.00000 -0.06714 -0.06717 3.07443 D2 -1.04720 0.00263 0.00000 -0.03601 -0.03627 -1.08346 D3 1.04720 -0.00278 0.00000 -0.11284 -0.11250 0.93469 D4 -1.04720 0.00074 0.00000 -0.06280 -0.06274 -1.10994 D5 1.04720 0.00292 0.00000 -0.03167 -0.03184 1.01535 D6 3.14159 -0.00249 0.00000 -0.10850 -0.10808 3.03351 D7 1.04720 0.00001 0.00000 -0.07360 -0.07376 0.97343 D8 -3.14159 0.00220 0.00000 -0.04248 -0.04286 3.09873 D9 -1.04720 -0.00321 0.00000 -0.11930 -0.11910 -1.16630 D10 2.09440 0.00005 0.00000 -0.02718 -0.02752 2.06688 D11 -2.09440 0.00157 0.00000 0.00003 0.00034 -2.09405 D12 -0.00000 -0.00152 0.00000 -0.04929 -0.04978 -0.04978 D13 -0.00000 -0.00157 0.00000 -0.04980 -0.05020 -0.05020 D14 2.09440 -0.00005 0.00000 -0.02260 -0.02235 2.07205 D15 -2.09440 -0.00314 0.00000 -0.07191 -0.07246 -2.16686 D16 -2.09440 0.00163 0.00000 0.00146 0.00170 -2.09270 D17 0.00000 0.00314 0.00000 0.02866 0.02955 0.02955 D18 2.09440 0.00006 0.00000 -0.02065 -0.02056 2.07383 D19 3.14159 0.00039 0.00000 -0.02790 -0.02793 3.11366 D20 -1.04720 0.00240 0.00000 0.00012 0.00001 -1.04718 D21 1.04720 -0.00172 0.00000 -0.05831 -0.05832 0.98887 D22 1.04720 -0.00300 0.00000 -0.07497 -0.07447 0.97273 D23 3.14159 -0.00099 0.00000 -0.04694 -0.04652 3.09507 D24 -1.04720 -0.00511 0.00000 -0.10537 -0.10486 -1.15205 D25 -1.04720 0.00286 0.00000 0.00641 0.00600 -1.04119 D26 1.04720 0.00487 0.00000 0.03444 0.03395 1.08115 D27 3.14159 0.00075 0.00000 -0.02400 -0.02439 3.11721 D28 3.14159 -0.00006 0.00000 -0.03794 -0.03795 3.10365 D29 -1.04720 0.00199 0.00000 -0.00877 -0.00887 -1.05607 D30 1.04720 -0.00209 0.00000 -0.06722 -0.06716 0.98004 D31 1.04720 -0.00191 0.00000 -0.06416 -0.06418 0.98302 D32 3.14159 0.00014 0.00000 -0.03499 -0.03510 3.10649 D33 -1.04720 -0.00394 0.00000 -0.09343 -0.09339 -1.14059 D34 -1.04720 0.00193 0.00000 -0.00908 -0.00903 -1.05622 D35 1.04720 0.00397 0.00000 0.02009 0.02005 1.06725 D36 3.14159 -0.00010 0.00000 -0.03836 -0.03824 3.10336 D37 3.14159 -0.00002 0.00000 0.03774 0.03774 -3.10385 D38 -1.04720 0.00025 0.00000 0.04178 0.04188 -1.00532 D39 1.04720 -0.00029 0.00000 0.03371 0.03362 1.08082 D40 1.04720 -0.00164 0.00000 0.01336 0.01324 1.06044 D41 3.14159 -0.00137 0.00000 0.01740 0.01738 -3.12421 D42 -1.04720 -0.00191 0.00000 0.00933 0.00912 -1.03808 D43 -1.04720 0.00166 0.00000 0.06279 0.06290 -0.98429 D44 1.04720 0.00193 0.00000 0.06684 0.06704 1.11424 D45 3.14159 0.00139 0.00000 0.05877 0.05878 -3.08281 Item Value Threshold Converged? Maximum Force 0.015521 0.000450 NO RMS Force 0.004110 0.000300 NO Maximum Displacement 0.370083 0.001800 NO RMS Displacement 0.087290 0.001200 NO Predicted change in Energy=-5.299517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084860 -0.021596 -0.057363 2 6 0 -0.019126 -0.040319 1.483209 3 6 0 1.437762 0.008927 2.045674 4 6 0 1.735087 1.248455 2.914741 5 6 0 3.160400 1.276166 3.500783 6 6 0 3.455891 2.548018 4.322252 7 1 0 4.483225 2.560066 4.693914 8 1 0 3.308295 3.440831 3.711113 9 1 0 2.785793 2.611944 5.182034 10 1 0 3.296985 0.397007 4.135970 11 1 0 3.880227 1.201328 2.681345 12 1 0 1.584859 2.146218 2.307674 13 1 0 1.013480 1.283761 3.735697 14 1 0 1.636782 -0.881625 2.646523 15 1 0 2.147349 -0.003130 1.215544 16 1 0 -0.582964 0.813268 1.864408 17 1 0 -0.527810 -0.939218 1.838944 18 1 0 -1.109715 -0.124777 -0.422890 19 1 0 0.317992 0.917951 -0.442068 20 1 0 0.506696 -0.839608 -0.473059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542087 0.000000 3 C 2.596550 1.562471 0.000000 4 C 3.709264 2.605281 1.542761 0.000000 5 C 4.987615 3.989126 2.586643 1.541340 0.000000 6 C 6.190384 5.180290 3.962655 2.575095 1.542638 7 H 7.078630 6.110793 4.774550 3.526760 2.195865 8 H 6.140302 5.306006 4.248594 2.813486 2.179882 9 H 6.528971 5.346343 4.292976 2.846700 2.179733 10 H 5.403346 4.269074 2.824297 2.157751 1.093178 11 H 4.971717 4.264056 2.791332 2.158314 1.093267 12 H 3.616735 2.834335 2.158308 1.094110 2.159358 13 H 4.159040 2.809478 2.159027 1.093587 2.159747 14 H 3.318840 2.191604 1.092571 2.149150 2.776191 15 H 2.569706 2.183264 1.092142 2.150278 2.808058 16 H 2.153673 1.091713 2.182466 2.581850 4.111542 17 H 2.152723 1.092395 2.192074 3.326253 4.612215 18 H 1.092971 2.197665 3.549834 4.595481 5.965881 19 H 1.092261 2.176838 2.875599 3.658629 4.873775 20 H 1.091735 2.177691 2.816187 4.164870 5.225904 6 7 8 9 10 6 C 0.000000 7 H 1.092562 0.000000 8 H 1.091967 1.766948 0.000000 9 H 1.091945 1.766982 1.767391 0.000000 10 H 2.164901 2.529286 3.073353 2.502302 0.000000 11 H 2.164766 2.502041 2.530396 3.072633 1.761544 12 H 2.778620 3.777027 2.572139 3.149776 3.055124 13 H 2.812075 3.819197 3.149560 2.645195 2.482126 14 H 4.228436 4.913174 4.755096 4.466998 2.570919 15 H 4.227561 4.911756 4.408688 4.793669 3.163963 16 H 5.036140 6.060007 5.045424 5.058696 4.515227 17 H 5.847864 6.745837 6.116008 5.896352 4.657348 18 H 7.106685 8.041831 7.022988 7.353897 6.361955 19 H 5.933151 6.813518 5.705765 6.371043 5.486731 20 H 6.570294 7.353106 6.608965 7.006252 5.527937 11 12 13 14 15 11 H 0.000000 12 H 2.510211 0.000000 13 H 3.055600 1.763392 0.000000 14 H 3.061527 3.047186 2.502740 0.000000 15 H 2.569466 2.475649 3.048429 1.755030 0.000000 16 H 4.553905 2.583156 2.504341 2.900283 2.922694 17 H 4.972159 3.768685 3.303768 2.311052 2.901959 18 H 6.024479 4.458041 4.877067 4.187763 3.647976 19 H 4.746107 3.267212 4.251029 3.810128 2.634885 20 H 5.049395 4.220197 4.741219 3.318230 2.498563 16 17 18 19 20 16 H 0.000000 17 H 1.753538 0.000000 18 H 2.527672 2.473423 0.000000 19 H 2.478409 3.060633 1.768049 0.000000 20 H 3.063186 2.534854 1.768130 1.767931 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 3.023543 -0.323783 -0.503511 2 6 0 1.973710 -0.035460 0.588622 3 6 0 0.669658 0.627878 0.040217 4 6 0 -0.604617 -0.213568 0.259997 5 6 0 -1.895506 0.459299 -0.246544 6 6 0 -3.150649 -0.419273 -0.066379 7 1 0 -4.044323 0.064753 -0.467326 8 1 0 -3.025688 -1.374595 -0.580321 9 1 0 -3.324750 -0.624608 0.991860 10 1 0 -2.035107 1.401579 0.289794 11 1 0 -1.774640 0.701849 -1.305691 12 1 0 -0.482749 -1.173775 -0.250127 13 1 0 -0.708956 -0.421388 1.328574 14 1 0 0.518338 1.601377 0.512564 15 1 0 0.777925 0.808417 -1.031444 16 1 0 1.720943 -0.975450 1.082954 17 1 0 2.430838 0.606376 1.345198 18 1 0 3.949456 -0.724535 -0.083192 19 1 0 2.634939 -1.051354 -1.219515 20 1 0 3.266940 0.590794 -1.047746 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2158473 1.1547827 1.1465089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1407342619 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.46D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.987838 0.155482 0.000084 -0.001549 Ang= 17.89 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.153733908 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0055 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 0.001685705 0.000565863 0.006709945 2 6 0.006082749 -0.000299399 -0.004525574 3 6 -0.005003978 0.005341303 0.002479475 4 6 0.003786184 -0.004281074 -0.001362040 5 6 -0.004607221 0.005133990 0.000466829 6 6 -0.002387102 -0.006171681 -0.004041819 7 1 -0.000223626 -0.000525905 -0.000180182 8 1 0.000097603 0.001230864 0.000287467 9 1 -0.000274801 0.001121416 0.000783804 10 1 0.001658356 -0.001447700 -0.000253771 11 1 0.001454928 -0.001242815 -0.000254362 12 1 -0.001601568 0.001874886 0.000496451 13 1 -0.001512593 0.001793776 0.000665903 14 1 0.000331515 -0.001830076 -0.000982507 15 1 0.001210594 -0.001712594 -0.001258917 16 1 -0.001337881 0.000306417 0.001687007 17 1 -0.000045121 0.000222227 0.001701160 18 1 0.000125645 0.000320132 0.000637008 19 1 0.000529974 0.000047866 -0.001627192 20 1 0.000030636 -0.000447495 -0.001428685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709945 RMS 0.002437632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007752511 RMS 0.001575418 Search for a saddle point. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00493 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.03831 0.03834 0.03835 0.03836 0.04516 Eigenvalues --- 0.04894 0.04895 0.04904 0.05717 0.05717 Eigenvalues --- 0.05719 0.05740 0.07633 0.07635 0.07640 Eigenvalues --- 0.07809 0.11677 0.11678 0.11684 0.11688 Eigenvalues --- 0.15815 0.15989 0.15990 0.15991 0.15999 Eigenvalues --- 0.16166 0.21932 0.21936 0.21942 0.22929 Eigenvalues --- 0.28491 0.28519 0.28519 0.28519 0.30204 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34870 Eigenvectors required to have negative eigenvalues: D6 D3 D4 D9 D1 1 -0.24983 -0.24721 -0.24287 -0.24094 -0.24025 D5 D2 D7 D8 D33 1 -0.23906 -0.23644 -0.23398 -0.23017 -0.14849 RFO step: Lambda0=1.719625399D-04 Lambda=-1.13221143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03016880 RMS(Int)= 0.00066857 Iteration 2 RMS(Cart)= 0.00073304 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91412 -0.00438 0.00000 -0.01072 -0.01072 2.90340 R2 2.06542 -0.00036 0.00000 -0.00066 -0.00066 2.06476 R3 2.06407 0.00081 0.00000 0.00168 0.00168 2.06576 R4 2.06308 0.00090 0.00000 0.00185 0.00185 2.06493 R5 2.95264 -0.00775 0.00000 -0.01844 -0.01844 2.93421 R6 2.06304 0.00152 0.00000 0.00310 0.00310 2.06614 R7 2.06433 0.00039 0.00000 0.00085 0.00085 2.06517 R8 2.91540 -0.00462 0.00000 -0.01130 -0.01130 2.90410 R9 2.06466 0.00101 0.00000 0.00210 0.00210 2.06676 R10 2.06385 0.00176 0.00000 0.00360 0.00360 2.06745 R11 2.91271 -0.00521 0.00000 -0.01277 -0.01277 2.89994 R12 2.06757 0.00148 0.00000 0.00309 0.00309 2.07065 R13 2.06658 0.00156 0.00000 0.00322 0.00322 2.06980 R14 2.91516 -0.00579 0.00000 -0.01418 -0.01418 2.90099 R15 2.06581 0.00122 0.00000 0.00254 0.00254 2.06835 R16 2.06597 0.00123 0.00000 0.00256 0.00256 2.06854 R17 2.06464 -0.00028 0.00000 -0.00050 -0.00050 2.06414 R18 2.06352 0.00083 0.00000 0.00173 0.00173 2.06524 R19 2.06348 0.00085 0.00000 0.00176 0.00176 2.06524 A1 1.95296 -0.00147 0.00000 -0.00609 -0.00607 1.94689 A2 1.92473 0.00196 0.00000 0.00948 0.00946 1.93419 A3 1.92644 0.00154 0.00000 0.00739 0.00737 1.93381 A4 1.88520 -0.00038 0.00000 -0.00283 -0.00281 1.88239 A5 1.88599 -0.00028 0.00000 -0.00301 -0.00299 1.88300 A6 1.88658 -0.00147 0.00000 -0.00542 -0.00547 1.88111 A7 1.98122 -0.00139 0.00000 -0.00051 -0.00051 1.98070 A8 1.89370 0.00096 0.00000 0.00616 0.00616 1.89987 A9 1.89175 0.00138 0.00000 0.00953 0.00953 1.90127 A10 1.90840 0.00012 0.00000 -0.00146 -0.00148 1.90693 A11 1.92080 -0.00020 0.00000 -0.00200 -0.00202 1.91878 A12 1.86416 -0.00083 0.00000 -0.01235 -0.01238 1.85178 A13 1.99085 -0.00265 0.00000 -0.00435 -0.00434 1.98651 A14 1.91998 0.00022 0.00000 -0.00059 -0.00059 1.91938 A15 1.90906 0.00045 0.00000 -0.00046 -0.00045 1.90860 A16 1.88598 0.00177 0.00000 0.01048 0.01048 1.89646 A17 1.88791 0.00143 0.00000 0.00770 0.00770 1.89561 A18 1.86571 -0.00114 0.00000 -0.01333 -0.01336 1.85235 A19 1.98979 -0.00321 0.00000 -0.00568 -0.00567 1.98412 A20 1.89678 0.00141 0.00000 0.00700 0.00701 1.90379 A21 1.89827 0.00122 0.00000 0.00540 0.00540 1.90368 A22 1.89989 0.00102 0.00000 0.00415 0.00415 1.90404 A23 1.90093 0.00113 0.00000 0.00435 0.00436 1.90529 A24 1.87489 -0.00152 0.00000 -0.01611 -0.01610 1.85879 A25 1.97623 -0.00199 0.00000 -0.00216 -0.00217 1.97407 A26 1.89864 0.00092 0.00000 0.00451 0.00451 1.90315 A27 1.89931 0.00096 0.00000 0.00554 0.00554 1.90485 A28 1.90679 0.00061 0.00000 0.00232 0.00232 1.90911 A29 1.90652 0.00070 0.00000 0.00358 0.00357 1.91009 A30 1.87360 -0.00119 0.00000 -0.01457 -0.01456 1.85904 A31 1.95018 -0.00125 0.00000 -0.00499 -0.00498 1.94521 A32 1.92856 0.00128 0.00000 0.00632 0.00631 1.93487 A33 1.92838 0.00146 0.00000 0.00715 0.00714 1.93552 A34 1.88437 -0.00016 0.00000 -0.00206 -0.00205 1.88233 A35 1.88446 -0.00023 0.00000 -0.00222 -0.00221 1.88224 A36 1.88584 -0.00117 0.00000 -0.00461 -0.00465 1.88120 D1 3.07443 0.00014 0.00000 0.05349 0.05349 3.12792 D2 -1.08346 0.00006 0.00000 0.05571 0.05571 -1.02775 D3 0.93469 0.00032 0.00000 0.04945 0.04945 0.98414 D4 -1.10994 0.00002 0.00000 0.05233 0.05232 -1.05763 D5 1.01535 -0.00006 0.00000 0.05455 0.05454 1.06989 D6 3.03351 0.00020 0.00000 0.04830 0.04827 3.08179 D7 0.97343 0.00042 0.00000 0.05630 0.05632 1.02976 D8 3.09873 0.00034 0.00000 0.05853 0.05854 -3.12591 D9 -1.16630 0.00060 0.00000 0.05227 0.05228 -1.11402 D10 2.06688 -0.00017 0.00000 0.00356 0.00356 2.07044 D11 -2.09405 0.00044 0.00000 0.01370 0.01370 -2.08035 D12 -0.04978 -0.00054 0.00000 -0.00308 -0.00307 -0.05285 D13 -0.05020 -0.00055 0.00000 -0.00294 -0.00293 -0.05314 D14 2.07205 0.00007 0.00000 0.00720 0.00721 2.07925 D15 -2.16686 -0.00092 0.00000 -0.00958 -0.00957 -2.17643 D16 -2.09270 0.00051 0.00000 0.01406 0.01406 -2.07864 D17 0.02955 0.00112 0.00000 0.02421 0.02419 0.05375 D18 2.07383 0.00014 0.00000 0.00743 0.00742 2.08125 D19 3.11366 0.00009 0.00000 0.02882 0.02882 -3.14071 D20 -1.04718 0.00028 0.00000 0.03545 0.03545 -1.01173 D21 0.98887 -0.00009 0.00000 0.02309 0.02309 1.01197 D22 0.97273 0.00028 0.00000 0.02476 0.02476 0.99749 D23 3.09507 0.00047 0.00000 0.03139 0.03139 3.12647 D24 -1.15205 0.00010 0.00000 0.01903 0.01904 -1.13302 D25 -1.04119 -0.00005 0.00000 0.03097 0.03097 -1.01023 D26 1.08115 0.00014 0.00000 0.03760 0.03760 1.11875 D27 3.11721 -0.00022 0.00000 0.02525 0.02524 -3.14074 D28 3.10365 0.00020 0.00000 0.02064 0.02065 3.12429 D29 -1.05607 0.00031 0.00000 0.02538 0.02538 -1.03068 D30 0.98004 -0.00006 0.00000 0.01356 0.01356 0.99360 D31 0.98302 -0.00020 0.00000 0.01244 0.01244 0.99545 D32 3.10649 -0.00009 0.00000 0.01717 0.01717 3.12366 D33 -1.14059 -0.00046 0.00000 0.00535 0.00535 -1.13523 D34 -1.05622 0.00042 0.00000 0.02695 0.02695 -1.02928 D35 1.06725 0.00053 0.00000 0.03168 0.03168 1.09893 D36 3.10336 0.00016 0.00000 0.01986 0.01986 3.12322 D37 -3.10385 -0.00012 0.00000 -0.02173 -0.02173 -3.12558 D38 -1.00532 -0.00029 0.00000 -0.02335 -0.02336 -1.02868 D39 1.08082 0.00001 0.00000 -0.02046 -0.02044 1.06037 D40 1.06044 -0.00040 0.00000 -0.02770 -0.02770 1.03274 D41 -3.12421 -0.00057 0.00000 -0.02932 -0.02933 3.12964 D42 -1.03808 -0.00027 0.00000 -0.02643 -0.02641 -1.06449 D43 -0.98429 0.00027 0.00000 -0.01353 -0.01353 -0.99783 D44 1.11424 0.00011 0.00000 -0.01516 -0.01517 1.09907 D45 -3.08281 0.00040 0.00000 -0.01226 -0.01225 -3.09506 Item Value Threshold Converged? Maximum Force 0.007753 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.143302 0.001800 NO RMS Displacement 0.030177 0.001200 NO Predicted change in Energy=-4.839028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064967 -0.022844 -0.047726 2 6 0 -0.009843 -0.032483 1.487669 3 6 0 1.434804 0.009290 2.055274 4 6 0 1.727002 1.246872 2.918240 5 6 0 3.155895 1.285592 3.476543 6 6 0 3.440837 2.538731 4.316243 7 1 0 4.468535 2.546505 4.686228 8 1 0 3.290726 3.445649 3.725183 9 1 0 2.773464 2.589088 5.180220 10 1 0 3.325067 0.393033 4.087035 11 1 0 3.867201 1.233997 2.646132 12 1 0 1.550604 2.149075 2.321946 13 1 0 1.014998 1.279498 3.749895 14 1 0 1.627829 -0.886791 2.651864 15 1 0 2.150290 -0.016350 1.228010 16 1 0 -0.571218 0.825749 1.866776 17 1 0 -0.529251 -0.920824 1.855598 18 1 0 -1.093914 -0.066795 -0.412633 19 1 0 0.393824 0.885354 -0.447314 20 1 0 0.474464 -0.878681 -0.460738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536414 0.000000 3 C 2.583205 1.552715 0.000000 4 C 3.690567 2.588419 1.536782 0.000000 5 C 4.950397 3.964195 2.571208 1.534581 0.000000 6 C 6.156017 5.149676 3.941348 2.561355 1.535137 7 H 7.040207 6.077650 4.750043 3.511528 2.185466 8 H 6.125844 5.291279 4.247541 2.816205 2.178497 9 H 6.496945 5.315483 4.267629 2.830756 2.178961 10 H 5.362977 4.249634 2.801501 2.156139 1.094523 11 H 4.929347 4.239986 2.786678 2.157466 1.094623 12 H 3.597589 2.808951 2.159445 1.095743 2.157697 13 H 4.157444 2.808782 2.159029 1.095291 2.158286 14 H 3.301476 2.183384 1.093682 2.152512 2.781066 15 H 2.556346 2.175743 1.094049 2.152158 2.786072 16 H 2.154465 1.093355 2.173996 2.562174 4.085851 17 H 2.155126 1.092843 2.182313 3.304359 4.590864 18 H 1.092622 2.188044 3.534228 4.558290 5.917391 19 H 1.093153 2.179342 2.848521 3.637996 4.815172 20 H 1.092713 2.178737 2.835676 4.183817 5.232240 6 7 8 9 10 6 C 0.000000 7 H 1.092297 0.000000 8 H 1.092880 1.766155 0.000000 9 H 1.092877 1.766100 1.765897 0.000000 10 H 2.161009 2.510776 3.074180 2.514355 0.000000 11 H 2.161802 2.499254 2.527466 3.074758 1.754232 12 H 2.775254 3.776520 2.584222 3.139861 3.057440 13 H 2.791257 3.795912 3.141936 2.617835 2.497179 14 H 4.217980 4.898547 4.763116 4.448235 2.564815 15 H 4.210835 4.888943 4.418360 4.774581 3.117967 16 H 5.003077 6.025730 5.023163 5.027442 4.505311 17 H 5.812477 6.709150 6.095380 5.854957 4.643414 18 H 7.050887 7.985522 6.977382 7.300023 6.323436 19 H 5.891470 6.761357 5.688311 6.343070 5.421705 20 H 6.580093 7.360419 6.644780 7.009368 5.515925 11 12 13 14 15 11 H 0.000000 12 H 2.511789 0.000000 13 H 3.058664 1.755584 0.000000 14 H 3.084243 3.054716 2.504804 0.000000 15 H 2.553864 2.499077 3.054180 1.748712 0.000000 16 H 4.524779 2.541751 2.503618 2.895681 2.919548 17 H 4.959534 3.737319 3.288538 2.299607 2.896874 18 H 5.971663 4.402440 4.856609 4.179883 3.635810 19 H 4.664259 3.256368 4.261193 3.777323 2.589392 20 H 5.062283 4.250731 4.762283 3.319429 2.530588 16 17 18 19 20 16 H 0.000000 17 H 1.747113 0.000000 18 H 2.503109 2.488590 0.000000 19 H 2.507962 3.068834 1.766678 0.000000 20 H 3.068527 2.524803 1.766715 1.765928 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 3.004910 -0.272198 -0.532925 2 6 0 1.961104 -0.093170 0.580173 3 6 0 0.666244 0.620119 0.105323 4 6 0 -0.601922 -0.236103 0.247936 5 6 0 -1.879525 0.471378 -0.223381 6 6 0 -3.134286 -0.404077 -0.097693 7 1 0 -4.023971 0.119288 -0.454991 8 1 0 -3.028497 -1.321909 -0.681456 9 1 0 -3.308447 -0.688601 0.943025 10 1 0 -2.016037 1.387714 0.359436 11 1 0 -1.754457 0.781308 -1.265734 12 1 0 -0.474285 -1.162990 -0.322364 13 1 0 -0.719465 -0.529729 1.296568 14 1 0 0.525468 1.549717 0.664045 15 1 0 0.775801 0.909751 -0.943988 16 1 0 1.703888 -1.075823 0.984720 17 1 0 2.413248 0.464789 1.403916 18 1 0 3.907109 -0.764175 -0.161686 19 1 0 2.603265 -0.879646 -1.348198 20 1 0 3.297220 0.694609 -0.949891 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2147215 1.1670104 1.1598903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.9451150145 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.40D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999016 -0.044350 0.000233 0.000584 Ang= -5.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.154385726 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 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 0.000264161 0.000044961 0.003652653 2 6 0.002783326 0.000059255 -0.002454428 3 6 -0.002425672 0.002629170 0.001107470 4 6 0.002312674 -0.002716574 -0.000963765 5 6 -0.002428102 0.002701081 0.000771931 6 6 -0.000667998 -0.002971570 -0.001949711 7 1 0.000066466 0.000050114 0.000133955 8 1 0.000075342 0.000581253 0.000182354 9 1 -0.000104748 0.000479693 0.000344786 10 1 0.000675672 -0.000718921 -0.000001901 11 1 0.000568692 -0.000357042 -0.000280650 12 1 -0.000669192 0.000712805 -0.000041380 13 1 -0.000658589 0.000618682 0.000411412 14 1 0.000311067 -0.000648617 -0.000100665 15 1 0.000699878 -0.000531840 -0.000509810 16 1 -0.000711811 0.000276695 0.000485979 17 1 -0.000255195 -0.000149100 0.000395786 18 1 -0.000106059 0.000102966 -0.000050172 19 1 0.000237106 0.000030854 -0.000529995 20 1 0.000032980 -0.000193866 -0.000603850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652653 RMS 0.001220184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482665 RMS 0.000592634 Search for a saddle point. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00178 0.00236 0.00237 0.00237 0.00321 Eigenvalues --- 0.03723 0.03834 0.03835 0.03837 0.03860 Eigenvalues --- 0.04894 0.04894 0.04907 0.05717 0.05717 Eigenvalues --- 0.05718 0.05739 0.07635 0.07636 0.07640 Eigenvalues --- 0.07809 0.11678 0.11679 0.11684 0.11687 Eigenvalues --- 0.15501 0.15988 0.15992 0.15992 0.15997 Eigenvalues --- 0.16165 0.21919 0.21939 0.21942 0.22892 Eigenvalues --- 0.28253 0.28519 0.28519 0.28521 0.29491 Eigenvalues --- 0.34613 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34832 Eigenvectors required to have negative eigenvalues: D6 D3 D9 D4 D1 1 -0.20606 -0.20425 -0.19807 -0.19505 -0.19324 D5 D2 D7 D8 D15 1 -0.19211 -0.19031 -0.18707 -0.18413 -0.18384 RFO step: Lambda0=9.185373877D-07 Lambda=-2.30323067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192639 RMS(Int)= 0.00006182 Iteration 2 RMS(Cart)= 0.00007844 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90340 -0.00248 0.00000 -0.01206 -0.01206 2.89134 R2 2.06476 0.00011 0.00000 0.00056 0.00056 2.06531 R3 2.06576 0.00032 0.00000 0.00129 0.00129 2.06705 R4 2.06493 0.00040 0.00000 0.00159 0.00159 2.06652 R5 2.93421 -0.00242 0.00000 -0.01090 -0.01090 2.92331 R6 2.06614 0.00075 0.00000 0.00301 0.00301 2.06915 R7 2.06517 0.00038 0.00000 0.00157 0.00157 2.06674 R8 2.90410 -0.00224 0.00000 -0.01080 -0.01080 2.89329 R9 2.06676 0.00053 0.00000 0.00216 0.00216 2.06892 R10 2.06745 0.00086 0.00000 0.00343 0.00343 2.07088 R11 2.89994 -0.00199 0.00000 -0.00944 -0.00944 2.89049 R12 2.07065 0.00072 0.00000 0.00291 0.00291 2.07356 R13 2.06980 0.00076 0.00000 0.00307 0.00307 2.07287 R14 2.90099 -0.00234 0.00000 -0.01115 -0.01115 2.88984 R15 2.06835 0.00069 0.00000 0.00281 0.00281 2.07115 R16 2.06854 0.00060 0.00000 0.00243 0.00243 2.07097 R17 2.06414 0.00011 0.00000 0.00052 0.00052 2.06467 R18 2.06524 0.00037 0.00000 0.00151 0.00151 2.06675 R19 2.06524 0.00036 0.00000 0.00144 0.00144 2.06668 A1 1.94689 -0.00020 0.00000 -0.00092 -0.00092 1.94597 A2 1.93419 0.00052 0.00000 0.00467 0.00467 1.93886 A3 1.93381 0.00061 0.00000 0.00563 0.00562 1.93943 A4 1.88239 -0.00020 0.00000 -0.00243 -0.00243 1.87996 A5 1.88300 -0.00025 0.00000 -0.00284 -0.00284 1.88016 A6 1.88111 -0.00053 0.00000 -0.00462 -0.00464 1.87647 A7 1.98070 -0.00011 0.00000 0.00259 0.00258 1.98328 A8 1.89987 0.00011 0.00000 0.00151 0.00150 1.90137 A9 1.90127 0.00016 0.00000 0.00200 0.00200 1.90327 A10 1.90693 0.00006 0.00000 0.00134 0.00133 1.90826 A11 1.91878 -0.00001 0.00000 0.00095 0.00095 1.91972 A12 1.85178 -0.00022 0.00000 -0.00921 -0.00921 1.84257 A13 1.98651 -0.00055 0.00000 0.00006 0.00006 1.98657 A14 1.91938 0.00014 0.00000 0.00192 0.00192 1.92130 A15 1.90860 0.00016 0.00000 0.00138 0.00137 1.90998 A16 1.89646 0.00033 0.00000 0.00353 0.00352 1.89998 A17 1.89561 0.00029 0.00000 0.00269 0.00269 1.89831 A18 1.85235 -0.00035 0.00000 -0.01036 -0.01036 1.84199 A19 1.98412 -0.00050 0.00000 0.00087 0.00087 1.98499 A20 1.90379 0.00019 0.00000 0.00211 0.00210 1.90589 A21 1.90368 0.00025 0.00000 0.00249 0.00249 1.90616 A22 1.90404 0.00029 0.00000 0.00363 0.00362 1.90766 A23 1.90529 0.00019 0.00000 0.00191 0.00191 1.90720 A24 1.85879 -0.00042 0.00000 -0.01193 -0.01193 1.84686 A25 1.97407 -0.00009 0.00000 0.00315 0.00313 1.97720 A26 1.90315 0.00017 0.00000 0.00299 0.00298 1.90613 A27 1.90485 0.00011 0.00000 0.00169 0.00169 1.90654 A28 1.90911 0.00004 0.00000 0.00131 0.00130 1.91041 A29 1.91009 0.00007 0.00000 0.00102 0.00102 1.91111 A30 1.85904 -0.00031 0.00000 -0.01105 -0.01105 1.84799 A31 1.94521 -0.00009 0.00000 -0.00001 -0.00001 1.94519 A32 1.93487 0.00058 0.00000 0.00546 0.00545 1.94032 A33 1.93552 0.00054 0.00000 0.00498 0.00497 1.94049 A34 1.88233 -0.00028 0.00000 -0.00316 -0.00316 1.87916 A35 1.88224 -0.00026 0.00000 -0.00312 -0.00312 1.87912 A36 1.88120 -0.00053 0.00000 -0.00473 -0.00475 1.87645 D1 3.12792 0.00006 0.00000 0.01646 0.01646 -3.13881 D2 -1.02775 0.00015 0.00000 0.02100 0.02101 -1.00675 D3 0.98414 0.00003 0.00000 0.01197 0.01197 0.99611 D4 -1.05763 0.00003 0.00000 0.01593 0.01593 -1.04170 D5 1.06989 0.00012 0.00000 0.02047 0.02047 1.09036 D6 3.08179 -0.00000 0.00000 0.01144 0.01143 3.09322 D7 1.02976 0.00010 0.00000 0.01686 0.01686 1.04662 D8 -3.12591 0.00019 0.00000 0.02140 0.02141 -3.10450 D9 -1.11402 0.00006 0.00000 0.01237 0.01237 -1.10165 D10 2.07044 -0.00001 0.00000 -0.01536 -0.01536 2.05509 D11 -2.08035 0.00013 0.00000 -0.00927 -0.00927 -2.08963 D12 -0.05285 -0.00013 0.00000 -0.01989 -0.01989 -0.07273 D13 -0.05314 -0.00013 0.00000 -0.02002 -0.02002 -0.07316 D14 2.07925 0.00002 0.00000 -0.01394 -0.01394 2.06532 D15 -2.17643 -0.00024 0.00000 -0.02455 -0.02455 -2.20098 D16 -2.07864 0.00011 0.00000 -0.01023 -0.01023 -2.08887 D17 0.05375 0.00025 0.00000 -0.00415 -0.00415 0.04960 D18 2.08125 -0.00000 0.00000 -0.01476 -0.01476 2.06649 D19 -3.14071 0.00001 0.00000 0.01101 0.01101 -3.12970 D20 -1.01173 0.00018 0.00000 0.01782 0.01783 -0.99391 D21 1.01197 -0.00008 0.00000 0.00612 0.00612 1.01809 D22 0.99749 -0.00003 0.00000 0.00585 0.00585 1.00334 D23 3.12647 0.00014 0.00000 0.01267 0.01267 3.13914 D24 -1.13302 -0.00012 0.00000 0.00097 0.00096 -1.13206 D25 -1.01023 0.00005 0.00000 0.01479 0.01479 -0.99544 D26 1.11875 0.00022 0.00000 0.02161 0.02161 1.14036 D27 -3.14074 -0.00003 0.00000 0.00990 0.00990 -3.13084 D28 3.12429 0.00004 0.00000 0.00553 0.00553 3.12982 D29 -1.03068 0.00016 0.00000 0.01147 0.01148 -1.01920 D30 0.99360 -0.00006 0.00000 0.00087 0.00087 0.99447 D31 0.99545 -0.00008 0.00000 -0.00044 -0.00045 0.99501 D32 3.12366 0.00004 0.00000 0.00550 0.00550 3.12916 D33 -1.13523 -0.00018 0.00000 -0.00511 -0.00511 -1.14035 D34 -1.02928 0.00016 0.00000 0.01074 0.01074 -1.01853 D35 1.09893 0.00028 0.00000 0.01668 0.01669 1.11562 D36 3.12322 0.00006 0.00000 0.00608 0.00608 3.12930 D37 -3.12558 -0.00002 0.00000 -0.00335 -0.00335 -3.12893 D38 -1.02868 -0.00005 0.00000 -0.00368 -0.00368 -1.03236 D39 1.06037 0.00001 0.00000 -0.00276 -0.00275 1.05762 D40 1.03274 -0.00021 0.00000 -0.01026 -0.01026 1.02248 D41 3.12964 -0.00024 0.00000 -0.01058 -0.01059 3.11905 D42 -1.06449 -0.00018 0.00000 -0.00967 -0.00966 -1.07415 D43 -0.99783 0.00010 0.00000 0.00170 0.00170 -0.99613 D44 1.09907 0.00007 0.00000 0.00138 0.00137 1.10045 D45 -3.09506 0.00013 0.00000 0.00229 0.00230 -3.09276 Item Value Threshold Converged? Maximum Force 0.002483 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.051309 0.001800 NO RMS Displacement 0.011931 0.001200 NO Predicted change in Energy=-1.156417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054326 -0.013355 -0.038997 2 6 0 -0.003505 -0.034620 1.490043 3 6 0 1.432711 0.005097 2.063418 4 6 0 1.723863 1.242476 2.916813 5 6 0 3.149542 1.287809 3.469089 6 6 0 3.434197 2.535576 4.306115 7 1 0 4.462797 2.543562 4.674406 8 1 0 3.284300 3.446871 3.720282 9 1 0 2.770600 2.589237 5.173761 10 1 0 3.330226 0.392617 4.075074 11 1 0 3.860894 1.235351 2.637077 12 1 0 1.537150 2.144319 2.320285 13 1 0 1.011404 1.282243 3.749905 14 1 0 1.623103 -0.891047 2.662846 15 1 0 2.155115 -0.033372 1.240274 16 1 0 -0.571809 0.817819 1.876420 17 1 0 -0.526236 -0.924391 1.852231 18 1 0 -1.083482 -0.039644 -0.405896 19 1 0 0.417535 0.890113 -0.435938 20 1 0 0.472268 -0.872996 -0.462762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530032 0.000000 3 C 2.575221 1.546949 0.000000 4 C 3.670951 2.578846 1.531065 0.000000 5 C 4.925897 3.950588 2.562961 1.529583 0.000000 6 C 6.127548 5.133611 3.929245 2.554900 1.529237 7 H 7.011305 6.060944 4.737350 3.504813 2.180446 8 H 6.103423 5.282462 4.244925 2.817780 2.177798 9 H 6.475070 5.305663 4.259338 2.828999 2.177893 10 H 5.342807 4.240127 2.792400 2.155047 1.096008 11 H 4.904038 4.226357 2.781849 2.155273 1.095909 12 H 3.571353 2.794762 2.157118 1.097283 2.157120 13 H 4.143686 2.805556 2.157045 1.096915 2.156507 14 H 3.299101 2.180548 1.094824 2.150947 2.779830 15 H 2.553148 2.173023 1.095862 2.150477 2.775251 16 H 2.151153 1.094946 2.171079 2.555947 4.075039 17 H 2.151610 1.093673 2.178536 3.300241 4.584692 18 H 1.092917 2.181963 3.525725 4.534910 5.890342 19 H 1.093833 2.177570 2.839122 3.615466 4.782390 20 H 1.093554 2.177770 2.841669 4.178904 5.224588 6 7 8 9 10 6 C 0.000000 7 H 1.092575 0.000000 8 H 1.093677 1.764986 0.000000 9 H 1.093640 1.764928 1.764093 0.000000 10 H 2.157883 2.503693 3.075134 2.519014 0.000000 11 H 2.158320 2.494877 2.529153 3.075144 1.749184 12 H 2.774057 3.776333 2.590206 3.140331 3.059880 13 H 2.783907 3.789161 3.138877 2.613497 2.504816 14 H 4.209767 4.889455 4.763956 4.442276 2.560557 15 H 4.199396 4.874346 4.420135 4.767517 3.098136 16 H 4.990210 6.012834 5.018100 5.018175 4.498973 17 H 5.803271 6.699389 6.092432 5.852117 4.641965 18 H 7.017424 7.952586 6.946845 7.273069 6.304503 19 H 5.856182 6.724110 5.659463 6.316064 5.392634 20 H 6.567616 7.347631 6.638270 7.002841 5.510142 11 12 13 14 15 11 H 0.000000 12 H 2.515227 0.000000 13 H 3.059441 1.750257 0.000000 14 H 3.087060 3.055845 2.505806 0.000000 15 H 2.543698 2.508116 3.055678 1.744234 0.000000 16 H 4.516834 2.530678 2.496438 2.890732 2.926658 17 H 4.952512 3.727415 3.291616 2.297361 2.891029 18 H 5.944085 4.366860 4.838038 4.179434 3.632964 19 H 4.628102 3.228519 4.245908 3.772054 2.584898 20 H 5.053406 4.240697 4.762593 3.330792 2.537179 16 17 18 19 20 16 H 0.000000 17 H 1.742973 0.000000 18 H 2.491188 2.488461 0.000000 19 H 2.516154 3.069014 1.765900 0.000000 20 H 3.069320 2.521675 1.765805 1.764162 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987971 -0.299718 -0.524343 2 6 0 1.956512 -0.064230 0.580933 3 6 0 0.664233 0.627299 0.086105 4 6 0 -0.597381 -0.222555 0.259986 5 6 0 -1.871504 0.456555 -0.245033 6 6 0 -3.122600 -0.407485 -0.081457 7 1 0 -4.011633 0.100447 -0.462699 8 1 0 -3.023084 -1.353021 -0.622001 9 1 0 -3.302646 -0.647059 0.970321 10 1 0 -2.010277 1.404468 0.287354 11 1 0 -1.745307 0.721325 -1.300963 12 1 0 -0.463857 -1.177879 -0.263043 13 1 0 -0.718300 -0.476508 1.320225 14 1 0 0.524117 1.579642 0.607688 15 1 0 0.771832 0.885896 -0.973359 16 1 0 1.700782 -1.025302 1.039028 17 1 0 2.415849 0.527761 1.377598 18 1 0 3.884077 -0.791597 -0.137670 19 1 0 2.577626 -0.931342 -1.317526 20 1 0 3.297436 0.643976 -0.982093 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1804046 1.1758807 1.1686076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.4866148567 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999762 0.021830 -0.000196 0.000165 Ang= 2.50 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.154494988 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0052 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 -0.000108942 0.000037618 -0.000077279 2 6 -0.000251390 -0.000037833 0.000126116 3 6 0.000106931 -0.000225327 0.000020060 4 6 -0.000069178 0.000066857 0.000029424 5 6 0.000149332 0.000016190 0.000062110 6 6 0.000120353 -0.000027554 0.000083115 7 1 0.000024009 0.000062311 0.000109435 8 1 0.000060729 0.000012067 -0.000005200 9 1 -0.000028838 0.000047472 -0.000001105 10 1 -0.000089077 -0.000019010 0.000034057 11 1 -0.000057324 0.000202107 -0.000152229 12 1 0.000157039 -0.000014152 -0.000129533 13 1 0.000042144 -0.000096915 0.000092803 14 1 -0.000138832 0.000040385 0.000181944 15 1 -0.000056248 0.000089868 -0.000051652 16 1 0.000060006 0.000027403 -0.000010147 17 1 0.000117000 -0.000217904 -0.000080909 18 1 -0.000019465 0.000071709 -0.000142734 19 1 0.000053609 -0.000014154 -0.000064427 20 1 -0.000071861 -0.000021137 -0.000023852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251390 RMS 0.000096785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330738 RMS 0.000103527 Search for a saddle point. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00415 0.00082 0.00237 0.00238 0.00292 Eigenvalues --- 0.03813 0.03833 0.03834 0.03836 0.04172 Eigenvalues --- 0.04894 0.04894 0.04910 0.05717 0.05717 Eigenvalues --- 0.05717 0.05739 0.07633 0.07634 0.07640 Eigenvalues --- 0.07812 0.11676 0.11679 0.11681 0.11684 Eigenvalues --- 0.15444 0.15986 0.15992 0.15993 0.15995 Eigenvalues --- 0.16166 0.21913 0.21938 0.21941 0.22837 Eigenvalues --- 0.28342 0.28519 0.28519 0.28525 0.29758 Eigenvalues --- 0.34597 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34837 Eigenvectors required to have negative eigenvalues: D6 D3 D4 D9 D1 1 0.24543 0.24306 0.23857 0.23697 0.23620 D5 D2 D7 D8 D33 1 0.23428 0.23192 0.23011 0.22583 0.17537 RFO step: Lambda0=1.702889920D-05 Lambda=-1.74315386D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02542304 RMS(Int)= 0.00031026 Iteration 2 RMS(Cart)= 0.00038517 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89134 0.00031 0.00000 0.00059 0.00059 2.89193 R2 2.06531 0.00006 0.00000 -0.00002 -0.00002 2.06529 R3 2.06705 0.00003 0.00000 0.00028 0.00028 2.06733 R4 2.06652 -0.00001 0.00000 0.00014 0.00014 2.06666 R5 2.92331 0.00031 0.00000 -0.00121 -0.00121 2.92210 R6 2.06915 -0.00001 0.00000 0.00019 0.00019 2.06934 R7 2.06674 0.00010 0.00000 0.00025 0.00025 2.06699 R8 2.89329 0.00033 0.00000 0.00035 0.00035 2.89365 R9 2.06892 0.00004 0.00000 0.00027 0.00027 2.06919 R10 2.07088 -0.00000 0.00000 0.00027 0.00027 2.07115 R11 2.89049 0.00022 0.00000 -0.00056 -0.00056 2.88993 R12 2.07356 0.00003 0.00000 0.00034 0.00034 2.07391 R13 2.07287 0.00004 0.00000 0.00037 0.00037 2.07324 R14 2.88984 0.00021 0.00000 -0.00065 -0.00065 2.88919 R15 2.07115 0.00002 0.00000 0.00020 0.00020 2.07135 R16 2.07097 0.00007 0.00000 0.00041 0.00041 2.07138 R17 2.06467 0.00006 0.00000 0.00000 0.00000 2.06467 R18 2.06675 0.00001 0.00000 0.00017 0.00017 2.06692 R19 2.06668 0.00002 0.00000 0.00023 0.00023 2.06691 A1 1.94597 0.00017 0.00000 -0.00001 -0.00001 1.94596 A2 1.93886 0.00004 0.00000 0.00169 0.00168 1.94054 A3 1.93943 -0.00000 0.00000 0.00080 0.00080 1.94023 A4 1.87996 -0.00010 0.00000 -0.00089 -0.00089 1.87907 A5 1.88016 -0.00008 0.00000 -0.00083 -0.00083 1.87933 A6 1.87647 -0.00004 0.00000 -0.00091 -0.00091 1.87556 A7 1.98328 0.00019 0.00000 0.00043 0.00043 1.98371 A8 1.90137 -0.00006 0.00000 0.00075 0.00075 1.90211 A9 1.90327 -0.00008 0.00000 0.00170 0.00170 1.90497 A10 1.90826 -0.00011 0.00000 -0.00152 -0.00152 1.90674 A11 1.91972 -0.00006 0.00000 -0.00082 -0.00082 1.91890 A12 1.84257 0.00011 0.00000 -0.00061 -0.00061 1.84197 A13 1.98657 0.00024 0.00000 0.00019 0.00019 1.98675 A14 1.92130 -0.00008 0.00000 -0.00072 -0.00072 1.92058 A15 1.90998 -0.00010 0.00000 -0.00110 -0.00110 1.90887 A16 1.89998 -0.00010 0.00000 0.00145 0.00145 1.90143 A17 1.89831 -0.00010 0.00000 0.00064 0.00064 1.89895 A18 1.84199 0.00013 0.00000 -0.00048 -0.00048 1.84151 A19 1.98499 0.00029 0.00000 0.00006 0.00006 1.98505 A20 1.90589 -0.00006 0.00000 0.00120 0.00120 1.90709 A21 1.90616 -0.00012 0.00000 0.00024 0.00024 1.90640 A22 1.90766 -0.00016 0.00000 -0.00069 -0.00069 1.90697 A23 1.90720 -0.00010 0.00000 0.00010 0.00010 1.90730 A24 1.84686 0.00013 0.00000 -0.00098 -0.00098 1.84588 A25 1.97720 0.00028 0.00000 0.00043 0.00043 1.97762 A26 1.90613 -0.00014 0.00000 -0.00054 -0.00054 1.90559 A27 1.90654 -0.00011 0.00000 0.00039 0.00039 1.90692 A28 1.91041 -0.00008 0.00000 -0.00000 -0.00000 1.91041 A29 1.91111 -0.00009 0.00000 0.00039 0.00039 1.91150 A30 1.84799 0.00013 0.00000 -0.00074 -0.00074 1.84725 A31 1.94519 0.00014 0.00000 -0.00011 -0.00011 1.94508 A32 1.94032 -0.00001 0.00000 0.00056 0.00056 1.94088 A33 1.94049 0.00001 0.00000 0.00095 0.00095 1.94144 A34 1.87916 -0.00006 0.00000 -0.00043 -0.00043 1.87873 A35 1.87912 -0.00007 0.00000 -0.00047 -0.00047 1.87865 A36 1.87645 -0.00002 0.00000 -0.00058 -0.00058 1.87587 D1 -3.13881 0.00006 0.00000 -0.01650 -0.01650 3.12787 D2 -1.00675 0.00000 0.00000 -0.01762 -0.01762 -1.02436 D3 0.99611 0.00006 0.00000 -0.01702 -0.01702 0.97909 D4 -1.04170 0.00007 0.00000 -0.01649 -0.01649 -1.05819 D5 1.09036 0.00002 0.00000 -0.01760 -0.01760 1.07276 D6 3.09322 0.00007 0.00000 -0.01700 -0.01700 3.07621 D7 1.04662 0.00005 0.00000 -0.01599 -0.01599 1.03063 D8 -3.10450 -0.00000 0.00000 -0.01710 -0.01710 -3.12160 D9 -1.10165 0.00005 0.00000 -0.01650 -0.01650 -1.11815 D10 2.05509 -0.00005 0.00000 -0.03959 -0.03959 2.01550 D11 -2.08963 -0.00007 0.00000 -0.03811 -0.03811 -2.12773 D12 -0.07273 -0.00002 0.00000 -0.03973 -0.03973 -0.11246 D13 -0.07316 -0.00002 0.00000 -0.03973 -0.03973 -0.11289 D14 2.06532 -0.00004 0.00000 -0.03825 -0.03825 2.02706 D15 -2.20098 0.00001 0.00000 -0.03987 -0.03987 -2.24085 D16 -2.08887 -0.00006 0.00000 -0.03768 -0.03768 -2.12655 D17 0.04960 -0.00008 0.00000 -0.03620 -0.03620 0.01340 D18 2.06649 -0.00003 0.00000 -0.03782 -0.03782 2.02868 D19 -3.12970 0.00003 0.00000 -0.00835 -0.00835 -3.13805 D20 -0.99391 -0.00001 0.00000 -0.00832 -0.00832 -1.00222 D21 1.01809 0.00005 0.00000 -0.00870 -0.00870 1.00939 D22 1.00334 0.00004 0.00000 -0.00863 -0.00863 0.99471 D23 3.13914 -0.00000 0.00000 -0.00860 -0.00860 3.13054 D24 -1.13206 0.00005 0.00000 -0.00898 -0.00898 -1.14104 D25 -0.99544 -0.00001 0.00000 -0.00917 -0.00917 -1.00461 D26 1.14036 -0.00005 0.00000 -0.00914 -0.00914 1.13122 D27 -3.13084 0.00001 0.00000 -0.00952 -0.00952 -3.14036 D28 3.12982 0.00005 0.00000 -0.00769 -0.00769 3.12213 D29 -1.01920 0.00004 0.00000 -0.00780 -0.00780 -1.02700 D30 0.99447 0.00005 0.00000 -0.00877 -0.00877 0.98570 D31 0.99501 0.00004 0.00000 -0.00877 -0.00877 0.98624 D32 3.12916 0.00003 0.00000 -0.00887 -0.00887 3.12029 D33 -1.14035 0.00005 0.00000 -0.00985 -0.00985 -1.15019 D34 -1.01853 0.00002 0.00000 -0.00727 -0.00727 -1.02580 D35 1.11562 0.00001 0.00000 -0.00737 -0.00737 1.10825 D36 3.12930 0.00003 0.00000 -0.00834 -0.00835 3.12095 D37 -3.12893 -0.00004 0.00000 0.00838 0.00838 -3.12055 D38 -1.03236 -0.00004 0.00000 0.00814 0.00814 -1.02422 D39 1.05762 -0.00005 0.00000 0.00841 0.00841 1.06603 D40 1.02248 0.00000 0.00000 0.00878 0.00878 1.03126 D41 3.11905 0.00001 0.00000 0.00854 0.00854 3.12759 D42 -1.07415 -0.00001 0.00000 0.00881 0.00881 -1.06534 D43 -0.99613 -0.00006 0.00000 0.00946 0.00946 -0.98667 D44 1.10045 -0.00005 0.00000 0.00922 0.00922 1.10966 D45 -3.09276 -0.00007 0.00000 0.00949 0.00949 -3.08327 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.096135 0.001800 NO RMS Displacement 0.025438 0.001200 NO Predicted change in Energy=-2.896502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051692 0.010243 -0.034303 2 6 0 -0.001930 -0.050321 1.494033 3 6 0 1.432322 -0.007441 2.070357 4 6 0 1.724154 1.238387 2.911474 5 6 0 3.144693 1.280890 3.476252 6 6 0 3.434067 2.541376 4.291698 7 1 0 4.461852 2.550227 4.662238 8 1 0 3.290844 3.443414 3.689918 9 1 0 2.769149 2.614750 5.157037 10 1 0 3.310476 0.395709 4.101101 11 1 0 3.863723 1.204504 2.652448 12 1 0 1.549383 2.135052 2.303303 13 1 0 1.004138 1.293513 3.737421 14 1 0 1.619184 -0.898667 2.678427 15 1 0 2.155903 -0.056299 1.248606 16 1 0 -0.580289 0.784945 1.902639 17 1 0 -0.513781 -0.955189 1.834072 18 1 0 -1.079231 -0.036247 -0.403685 19 1 0 0.393741 0.936946 -0.407942 20 1 0 0.499639 -0.822123 -0.480650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530345 0.000000 3 C 2.575306 1.546307 0.000000 4 C 3.652337 2.578619 1.531252 0.000000 5 C 4.914816 3.950007 2.562920 1.529285 0.000000 6 C 6.105033 5.133215 3.929098 2.554721 1.528893 7 H 6.991501 6.060175 4.736831 3.504438 2.180065 8 H 6.068693 5.279248 4.240930 2.814718 2.177963 9 H 6.456826 5.310281 4.265043 2.833539 2.178360 10 H 5.343624 4.238842 2.795338 2.154468 1.096114 11 H 4.896464 4.226084 2.778372 2.155457 1.096126 12 H 3.541561 2.799526 2.158297 1.097463 2.156482 13 H 4.121585 2.801937 2.157528 1.097110 2.156466 14 H 3.313132 2.179563 1.094966 2.152284 2.777440 15 H 2.554164 2.171754 1.096007 2.151220 2.779962 16 H 2.152051 1.095047 2.169471 2.556133 4.074029 17 H 2.153232 1.093803 2.177469 3.313748 4.591432 18 H 1.092905 2.182226 3.525565 4.524814 5.884752 19 H 1.093981 2.179166 2.848242 3.588787 4.772107 20 H 1.093629 2.178675 2.835708 4.153510 5.203466 6 7 8 9 10 6 C 0.000000 7 H 1.092575 0.000000 8 H 1.093766 1.764780 0.000000 9 H 1.093760 1.764720 1.763885 0.000000 10 H 2.157658 2.506489 3.075380 2.516382 0.000000 11 H 2.158465 2.491583 2.533230 3.075688 1.748950 12 H 2.769629 3.770864 2.582092 3.140340 3.059221 13 H 2.787281 3.793468 3.139005 2.622258 2.501501 14 H 4.210741 4.889901 4.761431 4.450845 2.561226 15 H 4.200242 4.874860 4.415438 4.773511 3.110318 16 H 4.990762 6.012885 5.024688 5.015777 4.485843 17 H 5.818195 6.711437 6.104675 5.879132 4.646427 18 H 7.004329 7.940846 6.925546 7.263570 6.304697 19 H 5.822749 6.697681 5.609639 6.279060 5.397384 20 H 6.534470 7.315817 6.586294 6.981854 5.511475 11 12 13 14 15 11 H 0.000000 12 H 2.518728 0.000000 13 H 3.059789 1.749907 0.000000 14 H 3.076029 3.057620 2.511056 0.000000 15 H 2.545004 2.506446 3.056592 1.744144 0.000000 16 H 4.526310 2.553198 2.476989 2.876470 2.936358 17 H 4.949399 3.745186 3.314133 2.294705 2.877149 18 H 5.942407 4.353383 4.822598 4.186243 3.632707 19 H 4.634474 3.181481 4.205207 3.794320 2.614556 20 H 5.024000 4.194907 4.745794 3.352463 2.513966 16 17 18 19 20 16 H 0.000000 17 H 1.742754 0.000000 18 H 2.498486 2.484300 0.000000 19 H 2.512096 3.070895 1.765437 0.000000 20 H 3.070664 2.530348 1.765320 1.763753 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972453 -0.406123 -0.469199 2 6 0 1.960074 0.052866 0.582644 3 6 0 0.664746 0.644865 -0.019627 4 6 0 -0.592129 -0.172543 0.291568 5 6 0 -1.871112 0.412235 -0.309223 6 6 0 -3.115662 -0.425794 -0.015428 7 1 0 -4.006799 0.007504 -0.475698 8 1 0 -3.006369 -1.444285 -0.398905 9 1 0 -3.299937 -0.497789 1.060291 10 1 0 -2.016758 1.428920 0.073667 11 1 0 -1.746807 0.515777 -1.393344 12 1 0 -0.456634 -1.198448 -0.073923 13 1 0 -0.708349 -0.256605 1.379261 14 1 0 0.519476 1.669902 0.336948 15 1 0 0.773353 0.725514 -1.107253 16 1 0 1.704243 -0.796167 1.225155 17 1 0 2.434428 0.786162 1.241180 18 1 0 3.878392 -0.804929 -0.005874 19 1 0 2.552689 -1.190176 -1.106266 20 1 0 3.268848 0.421581 -1.119644 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0275320 1.1814628 1.1720133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.5679692767 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.38D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996161 0.087544 -0.000592 -0.000062 Ang= 10.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.154500243 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0052 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 -0.000200099 0.000127133 -0.000142881 2 6 -0.000409911 0.000014413 0.000133565 3 6 0.000334566 -0.000257265 -0.000041285 4 6 -0.000193629 0.000200159 -0.000031818 5 6 0.000327236 -0.000230370 -0.000010556 6 6 0.000167603 0.000208069 0.000253929 7 1 0.000027410 0.000039839 0.000140422 8 1 0.000087622 -0.000063385 -0.000046750 9 1 -0.000041371 -0.000012442 -0.000092434 10 1 -0.000052227 0.000025828 0.000009184 11 1 -0.000166500 0.000314821 -0.000101261 12 1 0.000115696 -0.000172679 -0.000195208 13 1 0.000155119 -0.000202189 0.000031333 14 1 -0.000151416 0.000277989 0.000363791 15 1 0.000003320 0.000054398 0.000106769 16 1 -0.000095429 -0.000091518 -0.000102602 17 1 0.000190502 -0.000253088 -0.000409392 18 1 -0.000065484 0.000176046 -0.000102578 19 1 0.000107781 -0.000069247 0.000095490 20 1 -0.000140790 -0.000086511 0.000142282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409911 RMS 0.000173835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718414 RMS 0.000146414 Search for a saddle point. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00700 0.00030 0.00237 0.00238 0.00289 Eigenvalues --- 0.03817 0.03833 0.03834 0.03837 0.04336 Eigenvalues --- 0.04894 0.04894 0.04909 0.05716 0.05717 Eigenvalues --- 0.05717 0.05738 0.07633 0.07635 0.07642 Eigenvalues --- 0.07826 0.11676 0.11679 0.11681 0.11684 Eigenvalues --- 0.15496 0.15986 0.15992 0.15993 0.15995 Eigenvalues --- 0.16169 0.21914 0.21938 0.21940 0.22853 Eigenvalues --- 0.28345 0.28519 0.28519 0.28533 0.29885 Eigenvalues --- 0.34608 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34839 Eigenvectors required to have negative eigenvalues: D17 D16 D11 D10 D18 1 0.28946 0.27931 0.27752 0.26738 0.26425 D14 D13 D12 D15 D4 1 0.26267 0.25252 0.25232 0.23746 -0.15119 RFO step: Lambda0=5.442837915D-05 Lambda=-6.83699544D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07650141 RMS(Int)= 0.00283751 Iteration 2 RMS(Cart)= 0.00352747 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89193 0.00002 0.00000 0.00144 0.00144 2.89338 R2 2.06529 0.00009 0.00000 0.00034 0.00034 2.06563 R3 2.06733 -0.00005 0.00000 -0.00031 -0.00031 2.06701 R4 2.06666 -0.00006 0.00000 -0.00020 -0.00020 2.06646 R5 2.92210 0.00072 0.00000 0.00338 0.00338 2.92548 R6 2.06934 -0.00006 0.00000 -0.00040 -0.00040 2.06894 R7 2.06699 -0.00001 0.00000 0.00027 0.00027 2.06725 R8 2.89365 0.00014 0.00000 0.00180 0.00180 2.89545 R9 2.06919 -0.00005 0.00000 -0.00014 -0.00014 2.06905 R10 2.07115 -0.00008 0.00000 -0.00043 -0.00043 2.07072 R11 2.88993 0.00039 0.00000 0.00208 0.00208 2.89201 R12 2.07391 -0.00005 0.00000 -0.00047 -0.00047 2.07344 R13 2.07324 -0.00009 0.00000 -0.00029 -0.00029 2.07295 R14 2.88919 0.00032 0.00000 0.00260 0.00260 2.89179 R15 2.07135 -0.00002 0.00000 -0.00026 -0.00026 2.07109 R16 2.07138 -0.00006 0.00000 -0.00030 -0.00030 2.07107 R17 2.06467 0.00007 0.00000 0.00028 0.00028 2.06495 R18 2.06692 -0.00004 0.00000 -0.00028 -0.00028 2.06664 R19 2.06691 -0.00005 0.00000 -0.00028 -0.00028 2.06662 A1 1.94596 0.00018 0.00000 0.00191 0.00192 1.94788 A2 1.94054 -0.00013 0.00000 -0.00321 -0.00321 1.93733 A3 1.94023 -0.00018 0.00000 -0.00058 -0.00058 1.93965 A4 1.87907 -0.00002 0.00000 0.00091 0.00091 1.87998 A5 1.87933 0.00002 0.00000 0.00038 0.00038 1.87971 A6 1.87556 0.00013 0.00000 0.00068 0.00068 1.87624 A7 1.98371 0.00021 0.00000 0.00002 0.00002 1.98373 A8 1.90211 -0.00018 0.00000 -0.00056 -0.00056 1.90155 A9 1.90497 -0.00022 0.00000 -0.00327 -0.00327 1.90170 A10 1.90674 -0.00001 0.00000 0.00125 0.00125 1.90799 A11 1.91890 0.00006 0.00000 -0.00054 -0.00054 1.91836 A12 1.84197 0.00013 0.00000 0.00336 0.00336 1.84533 A13 1.98675 0.00029 0.00000 0.00082 0.00082 1.98757 A14 1.92058 0.00002 0.00000 -0.00057 -0.00057 1.92001 A15 1.90887 -0.00005 0.00000 0.00079 0.00079 1.90966 A16 1.90143 -0.00023 0.00000 -0.00308 -0.00308 1.89835 A17 1.89895 -0.00020 0.00000 -0.00110 -0.00110 1.89785 A18 1.84151 0.00016 0.00000 0.00333 0.00333 1.84484 A19 1.98505 0.00033 0.00000 0.00208 0.00209 1.98713 A20 1.90709 -0.00015 0.00000 -0.00256 -0.00256 1.90453 A21 1.90640 -0.00017 0.00000 -0.00075 -0.00075 1.90565 A22 1.90697 -0.00010 0.00000 -0.00071 -0.00071 1.90626 A23 1.90730 -0.00010 0.00000 -0.00174 -0.00174 1.90556 A24 1.84588 0.00018 0.00000 0.00383 0.00383 1.84971 A25 1.97762 0.00029 0.00000 0.00099 0.00099 1.97862 A26 1.90559 -0.00012 0.00000 -0.00064 -0.00064 1.90495 A27 1.90692 -0.00012 0.00000 -0.00233 -0.00233 1.90460 A28 1.91041 -0.00010 0.00000 -0.00022 -0.00022 1.91019 A29 1.91150 -0.00011 0.00000 -0.00133 -0.00133 1.91017 A30 1.84725 0.00016 0.00000 0.00371 0.00371 1.85096 A31 1.94508 0.00016 0.00000 0.00178 0.00178 1.94687 A32 1.94088 -0.00008 0.00000 -0.00096 -0.00096 1.93992 A33 1.94144 -0.00009 0.00000 -0.00174 -0.00174 1.93970 A34 1.87873 -0.00003 0.00000 0.00008 0.00008 1.87881 A35 1.87865 -0.00003 0.00000 0.00026 0.00026 1.87890 A36 1.87587 0.00007 0.00000 0.00064 0.00064 1.87651 D1 3.12787 0.00013 0.00000 0.05836 0.05836 -3.09696 D2 -1.02436 0.00012 0.00000 0.05957 0.05957 -0.96479 D3 0.97909 0.00006 0.00000 0.06149 0.06149 1.04058 D4 -1.05819 0.00014 0.00000 0.05863 0.05863 -0.99956 D5 1.07276 0.00013 0.00000 0.05984 0.05984 1.13260 D6 3.07621 0.00008 0.00000 0.06177 0.06176 3.13798 D7 1.03063 0.00010 0.00000 0.05697 0.05697 1.08760 D8 -3.12160 0.00009 0.00000 0.05818 0.05818 -3.06342 D9 -1.11815 0.00004 0.00000 0.06010 0.06010 -1.05804 D10 2.01550 -0.00013 0.00000 0.10461 0.10461 2.12011 D11 -2.12773 -0.00020 0.00000 0.10074 0.10074 -2.02700 D12 -0.11246 -0.00003 0.00000 0.10488 0.10488 -0.00758 D13 -0.11289 -0.00002 0.00000 0.10440 0.10440 -0.00849 D14 2.02706 -0.00010 0.00000 0.10053 0.10053 2.12759 D15 -2.24085 0.00007 0.00000 0.10467 0.10467 -2.13617 D16 -2.12655 -0.00021 0.00000 0.09995 0.09995 -2.02660 D17 0.01340 -0.00029 0.00000 0.09608 0.09608 0.10948 D18 2.02868 -0.00012 0.00000 0.10022 0.10022 2.12890 D19 -3.13805 0.00007 0.00000 0.02044 0.02044 -3.11761 D20 -1.00222 0.00005 0.00000 0.01906 0.01906 -0.98316 D21 1.00939 0.00009 0.00000 0.02181 0.02181 1.03119 D22 0.99471 0.00001 0.00000 0.02293 0.02293 1.01764 D23 3.13054 -0.00001 0.00000 0.02155 0.02155 -3.13110 D24 -1.14104 0.00004 0.00000 0.02429 0.02429 -1.11675 D25 -1.00461 0.00006 0.00000 0.02121 0.02121 -0.98340 D26 1.13122 0.00004 0.00000 0.01983 0.01983 1.15104 D27 -3.14036 0.00008 0.00000 0.02257 0.02257 -3.11779 D28 3.12213 0.00006 0.00000 0.04280 0.04280 -3.11826 D29 -1.02700 0.00004 0.00000 0.04273 0.04273 -0.98427 D30 0.98570 0.00009 0.00000 0.04553 0.04553 1.03123 D31 0.98624 0.00011 0.00000 0.04520 0.04520 1.03143 D32 3.12029 0.00008 0.00000 0.04513 0.04513 -3.11777 D33 -1.15019 0.00014 0.00000 0.04793 0.04793 -1.10226 D34 -1.02580 -0.00000 0.00000 0.04198 0.04198 -0.98382 D35 1.10825 -0.00002 0.00000 0.04191 0.04191 1.15016 D36 3.12095 0.00003 0.00000 0.04471 0.04471 -3.11752 D37 -3.12055 -0.00006 0.00000 -0.03769 -0.03769 3.12494 D38 -1.02422 -0.00004 0.00000 -0.03704 -0.03704 -1.06126 D39 1.06603 -0.00007 0.00000 -0.03804 -0.03804 1.02799 D40 1.03126 -0.00002 0.00000 -0.03739 -0.03739 0.99387 D41 3.12759 -0.00001 0.00000 -0.03674 -0.03674 3.09085 D42 -1.06534 -0.00004 0.00000 -0.03774 -0.03774 -1.10308 D43 -0.98667 -0.00009 0.00000 -0.04098 -0.04098 -1.02764 D44 1.10966 -0.00007 0.00000 -0.04033 -0.04033 1.06934 D45 -3.08327 -0.00011 0.00000 -0.04133 -0.04133 -3.12459 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.281875 0.001800 NO RMS Displacement 0.076607 0.001200 NO Predicted change in Energy=-1.198034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064074 -0.060669 -0.045793 2 6 0 -0.006586 -0.009212 1.483371 3 6 0 1.433604 0.027436 2.050038 4 6 0 1.727667 1.255556 2.917738 5 6 0 3.161418 1.308106 3.450351 6 6 0 3.433627 2.521809 4.341725 7 1 0 4.459302 2.520984 4.718601 8 1 0 3.282650 3.455888 3.793361 9 1 0 2.762951 2.535097 5.205439 10 1 0 3.370629 0.389683 4.010609 11 1 0 3.858643 1.312744 2.604778 12 1 0 1.524938 2.163510 2.336010 13 1 0 1.028362 1.275801 3.762649 14 1 0 1.627406 -0.874777 2.639307 15 1 0 2.151425 0.001032 1.222529 16 1 0 -0.554895 0.872631 1.830320 17 1 0 -0.544567 -0.871290 1.888478 18 1 0 -1.094231 -0.040168 -0.410750 19 1 0 0.462247 0.790792 -0.486736 20 1 0 0.405827 -0.971285 -0.427581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531109 0.000000 3 C 2.577462 1.548096 0.000000 4 C 3.704767 2.581604 1.532206 0.000000 5 C 4.949785 3.954818 2.566385 1.530386 0.000000 6 C 6.176846 5.139194 3.933677 2.557623 1.530268 7 H 7.058705 6.067352 4.742769 3.508026 2.182667 8 H 6.189171 5.306792 4.267602 2.833046 2.178376 9 H 6.504269 5.291279 4.244064 2.818265 2.178214 10 H 5.334267 4.236937 2.779771 2.154863 1.095974 11 H 4.929453 4.236168 2.800101 2.154594 1.095965 12 H 3.625593 2.791645 2.157065 1.097217 2.156742 13 H 4.181364 2.813802 2.157701 1.096956 2.156038 14 H 3.276224 2.180670 1.094892 2.150790 2.788541 15 H 2.553602 2.173742 1.095780 2.151077 2.773395 16 H 2.152151 1.094835 2.171810 2.557185 4.077391 17 H 2.151600 1.093944 2.178754 3.278093 4.574225 18 H 1.093085 2.184404 3.528455 4.552014 5.902244 19 H 1.093815 2.177414 2.821607 3.661657 4.801436 20 H 1.093522 2.178854 2.862231 4.230513 5.275155 6 7 8 9 10 6 C 0.000000 7 H 1.092724 0.000000 8 H 1.093618 1.764830 0.000000 9 H 1.093611 1.764885 1.764060 0.000000 10 H 2.158603 2.495777 3.075151 2.529761 0.000000 11 H 2.158579 2.507764 2.517452 3.075407 1.751159 12 H 2.791838 3.796711 2.623673 3.147121 3.058973 13 H 2.770047 3.773019 3.136166 2.583847 2.516526 14 H 4.206834 4.886132 4.777691 4.416077 2.553068 15 H 4.210432 4.888657 4.452513 4.760149 3.067719 16 H 4.993521 6.016760 5.025286 5.016306 4.516264 17 H 5.775600 6.675014 6.082814 5.791837 4.628418 18 H 7.046363 7.981946 7.003859 7.283640 6.298266 19 H 5.927862 6.787160 5.777252 6.382531 5.370819 20 H 6.641954 7.423597 6.759610 7.041425 5.508160 11 12 13 14 15 11 H 0.000000 12 H 2.498443 0.000000 13 H 3.058189 1.752117 0.000000 14 H 3.124878 3.055107 2.499147 0.000000 15 H 2.558475 2.511700 3.055898 1.746110 0.000000 16 H 4.502533 2.499559 2.530444 2.910383 2.907449 17 H 4.967026 3.700425 3.255245 2.298091 2.910808 18 H 5.954388 4.388728 4.863582 4.172137 3.633672 19 H 4.622273 3.313844 4.314278 3.728789 2.529551 20 H 5.131660 4.326290 4.795308 3.302632 2.591404 16 17 18 19 20 16 H 0.000000 17 H 1.744920 0.000000 18 H 2.479209 2.505862 0.000000 19 H 2.531802 3.068849 1.766038 0.000000 20 H 3.069385 2.505470 1.765626 1.763972 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 3.019585 -0.040087 -0.568580 2 6 0 1.951187 -0.315045 0.493125 3 6 0 0.664261 0.526122 0.311854 4 6 0 -0.606308 -0.313024 0.141141 5 6 0 -1.873360 0.518576 -0.071233 6 6 0 -3.139942 -0.329242 -0.207965 7 1 0 -4.027553 0.293949 -0.341471 8 1 0 -3.074063 -1.001080 -1.068369 9 1 0 -3.298898 -0.946829 0.680464 10 1 0 -1.989919 1.216263 0.765908 11 1 0 -1.750432 1.137914 -0.967028 12 1 0 -0.475212 -0.994955 -0.708370 13 1 0 -0.737913 -0.951474 1.023395 14 1 0 0.531336 1.196563 1.167206 15 1 0 0.775404 1.178308 -0.561665 16 1 0 1.694392 -1.379126 0.471895 17 1 0 2.378979 -0.132908 1.483343 18 1 0 3.893876 -0.682555 -0.435594 19 1 0 2.627189 -0.215982 -1.574323 20 1 0 3.360281 0.998111 -0.525442 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5004922 1.1651757 1.1583921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.1980082130 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.35D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956843 -0.290600 0.001540 0.000687 Ang= -33.79 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.154491825 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0052 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 0.000117105 -0.000056219 0.000303086 2 6 0.000077413 -0.000021119 -0.000093110 3 6 0.000065792 -0.000006740 0.000065348 4 6 -0.000137218 0.000035787 0.000070138 5 6 0.000007564 -0.000060266 0.000071607 6 6 -0.000186992 -0.000191434 -0.000336587 7 1 -0.000024251 -0.000055191 -0.000142135 8 1 -0.000063719 0.000074155 0.000047101 9 1 0.000028153 -0.000006605 0.000072257 10 1 0.000027071 0.000015882 0.000047523 11 1 0.000110843 -0.000167380 0.000100588 12 1 -0.000076601 0.000057643 0.000078063 13 1 -0.000110860 0.000035015 -0.000065834 14 1 0.000125897 -0.000054111 -0.000199818 15 1 -0.000009171 0.000071419 -0.000047550 16 1 0.000102523 0.000084802 -0.000095969 17 1 -0.000099121 0.000256081 0.000168876 18 1 0.000040812 -0.000147218 0.000104390 19 1 -0.000134457 0.000083984 -0.000083079 20 1 0.000139217 0.000051517 -0.000064896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336587 RMS 0.000113226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425486 RMS 0.000118108 Search for a saddle point. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00704 0.00131 0.00237 0.00238 0.00290 Eigenvalues --- 0.03739 0.03833 0.03834 0.03837 0.03873 Eigenvalues --- 0.04894 0.04894 0.04904 0.05716 0.05717 Eigenvalues --- 0.05717 0.05742 0.07633 0.07634 0.07642 Eigenvalues --- 0.07870 0.11676 0.11679 0.11681 0.11687 Eigenvalues --- 0.15449 0.15986 0.15991 0.15993 0.15996 Eigenvalues --- 0.16201 0.21914 0.21938 0.21940 0.23084 Eigenvalues --- 0.28347 0.28519 0.28520 0.28535 0.30215 Eigenvalues --- 0.34605 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34848 Eigenvectors required to have negative eigenvalues: D17 D16 D11 D10 D18 1 0.33496 0.31611 0.31474 0.29588 0.29405 D14 D12 D13 D15 D6 1 0.29255 0.27382 0.27369 0.25164 -0.11998 RFO step: Lambda0=3.048775709D-05 Lambda=-4.83861740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03644885 RMS(Int)= 0.00064988 Iteration 2 RMS(Cart)= 0.00080744 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89338 -0.00026 0.00000 -0.00099 -0.00099 2.89238 R2 2.06563 -0.00008 0.00000 -0.00019 -0.00019 2.06545 R3 2.06701 0.00003 0.00000 0.00012 0.00012 2.06713 R4 2.06646 0.00004 0.00000 0.00006 0.00006 2.06651 R5 2.92548 -0.00032 0.00000 -0.00102 -0.00102 2.92446 R6 2.06894 -0.00001 0.00000 0.00006 0.00006 2.06900 R7 2.06725 -0.00009 0.00000 -0.00031 -0.00031 2.06695 R8 2.89545 -0.00032 0.00000 -0.00112 -0.00112 2.89433 R9 2.06905 -0.00004 0.00000 -0.00009 -0.00009 2.06895 R10 2.07072 0.00003 0.00000 0.00010 0.00010 2.07082 R11 2.89201 -0.00016 0.00000 -0.00060 -0.00060 2.89141 R12 2.07344 0.00002 0.00000 0.00014 0.00014 2.07358 R13 2.07295 0.00002 0.00000 0.00001 0.00001 2.07296 R14 2.89179 -0.00039 0.00000 -0.00134 -0.00134 2.89045 R15 2.07109 0.00002 0.00000 0.00008 0.00008 2.07117 R16 2.07107 -0.00001 0.00000 0.00002 0.00002 2.07109 R17 2.06495 -0.00007 0.00000 -0.00017 -0.00017 2.06478 R18 2.06664 0.00005 0.00000 0.00014 0.00014 2.06677 R19 2.06662 0.00004 0.00000 0.00011 0.00011 2.06674 A1 1.94788 -0.00015 0.00000 -0.00098 -0.00098 1.94689 A2 1.93733 0.00013 0.00000 0.00155 0.00155 1.93888 A3 1.93965 0.00007 0.00000 -0.00004 -0.00004 1.93961 A4 1.87998 -0.00000 0.00000 -0.00045 -0.00045 1.87953 A5 1.87971 0.00002 0.00000 -0.00003 -0.00003 1.87968 A6 1.87624 -0.00007 0.00000 -0.00007 -0.00007 1.87617 A7 1.98373 -0.00008 0.00000 0.00006 0.00006 1.98379 A8 1.90155 0.00001 0.00000 -0.00045 -0.00045 1.90110 A9 1.90170 0.00010 0.00000 0.00109 0.00109 1.90279 A10 1.90799 0.00007 0.00000 -0.00011 -0.00011 1.90788 A11 1.91836 -0.00005 0.00000 0.00045 0.00045 1.91881 A12 1.84533 -0.00005 0.00000 -0.00114 -0.00114 1.84419 A13 1.98757 -0.00026 0.00000 -0.00058 -0.00058 1.98699 A14 1.92001 0.00007 0.00000 0.00075 0.00075 1.92077 A15 1.90966 0.00008 0.00000 -0.00010 -0.00010 1.90956 A16 1.89835 0.00010 0.00000 0.00083 0.00083 1.89918 A17 1.89785 0.00012 0.00000 0.00010 0.00010 1.89795 A18 1.84484 -0.00008 0.00000 -0.00105 -0.00105 1.84380 A19 1.98713 -0.00043 0.00000 -0.00155 -0.00155 1.98558 A20 1.90453 0.00010 0.00000 0.00083 0.00083 1.90536 A21 1.90565 0.00014 0.00000 0.00011 0.00011 1.90576 A22 1.90626 0.00017 0.00000 0.00065 0.00065 1.90690 A23 1.90556 0.00016 0.00000 0.00116 0.00116 1.90672 A24 1.84971 -0.00012 0.00000 -0.00119 -0.00119 1.84852 A25 1.97862 -0.00030 0.00000 -0.00079 -0.00079 1.97783 A26 1.90495 0.00014 0.00000 0.00056 0.00056 1.90551 A27 1.90460 0.00013 0.00000 0.00115 0.00115 1.90575 A28 1.91019 0.00009 0.00000 0.00010 0.00010 1.91029 A29 1.91017 0.00005 0.00000 0.00026 0.00026 1.91043 A30 1.85096 -0.00010 0.00000 -0.00133 -0.00133 1.84963 A31 1.94687 -0.00019 0.00000 -0.00110 -0.00110 1.94577 A32 1.93992 0.00011 0.00000 0.00055 0.00055 1.94047 A33 1.93970 0.00006 0.00000 0.00072 0.00072 1.94042 A34 1.87881 0.00003 0.00000 0.00003 0.00003 1.87884 A35 1.87890 0.00005 0.00000 -0.00002 -0.00002 1.87889 A36 1.87651 -0.00006 0.00000 -0.00019 -0.00019 1.87632 D1 -3.09696 -0.00013 0.00000 -0.02974 -0.02973 -3.12669 D2 -0.96479 -0.00009 0.00000 -0.03017 -0.03017 -0.99496 D3 1.04058 -0.00008 0.00000 -0.03117 -0.03117 1.00941 D4 -0.99956 -0.00015 0.00000 -0.02992 -0.02992 -1.02948 D5 1.13260 -0.00010 0.00000 -0.03035 -0.03035 1.10225 D6 3.13798 -0.00010 0.00000 -0.03136 -0.03136 3.10662 D7 1.08760 -0.00011 0.00000 -0.02901 -0.02901 1.05859 D8 -3.06342 -0.00006 0.00000 -0.02944 -0.02944 -3.09287 D9 -1.05804 -0.00006 0.00000 -0.03045 -0.03045 -1.08849 D10 2.12011 0.00009 0.00000 -0.04785 -0.04785 2.07226 D11 -2.02700 0.00008 0.00000 -0.04660 -0.04660 -2.07360 D12 -0.00758 0.00007 0.00000 -0.04750 -0.04750 -0.05508 D13 -0.00849 0.00008 0.00000 -0.04722 -0.04722 -0.05571 D14 2.12759 0.00007 0.00000 -0.04598 -0.04598 2.08161 D15 -2.13617 0.00006 0.00000 -0.04687 -0.04687 -2.18305 D16 -2.02660 0.00012 0.00000 -0.04605 -0.04605 -2.07265 D17 0.10948 0.00011 0.00000 -0.04480 -0.04480 0.06468 D18 2.12890 0.00010 0.00000 -0.04570 -0.04570 2.08320 D19 -3.11761 -0.00005 0.00000 -0.00918 -0.00918 -3.12679 D20 -0.98316 -0.00004 0.00000 -0.00880 -0.00880 -0.99196 D21 1.03119 -0.00006 0.00000 -0.00970 -0.00970 1.02150 D22 1.01764 -0.00003 0.00000 -0.01038 -0.01038 1.00726 D23 -3.13110 -0.00002 0.00000 -0.01000 -0.01000 -3.14110 D24 -1.11675 -0.00004 0.00000 -0.01089 -0.01089 -1.12764 D25 -0.98340 -0.00004 0.00000 -0.00964 -0.00964 -0.99304 D26 1.15104 -0.00004 0.00000 -0.00925 -0.00925 1.14179 D27 -3.11779 -0.00005 0.00000 -0.01015 -0.01015 -3.12794 D28 -3.11826 -0.00009 0.00000 -0.02250 -0.02250 -3.14075 D29 -0.98427 -0.00007 0.00000 -0.02249 -0.02249 -1.00676 D30 1.03123 -0.00005 0.00000 -0.02314 -0.02314 1.00810 D31 1.03143 -0.00005 0.00000 -0.02298 -0.02298 1.00846 D32 -3.11777 -0.00004 0.00000 -0.02298 -0.02298 -3.14074 D33 -1.10226 -0.00001 0.00000 -0.02362 -0.02362 -1.12588 D34 -0.98382 -0.00009 0.00000 -0.02256 -0.02256 -1.00638 D35 1.15016 -0.00008 0.00000 -0.02256 -0.02256 1.12761 D36 -3.11752 -0.00005 0.00000 -0.02320 -0.02320 -3.14072 D37 3.12494 0.00006 0.00000 0.01727 0.01727 -3.14097 D38 -1.06126 0.00004 0.00000 0.01694 0.01694 -1.04432 D39 1.02799 0.00008 0.00000 0.01755 0.01755 1.04554 D40 0.99387 0.00002 0.00000 0.01702 0.01702 1.01089 D41 3.09085 0.00000 0.00000 0.01669 0.01669 3.10754 D42 -1.10308 0.00004 0.00000 0.01730 0.01730 -1.08578 D43 -1.02764 0.00006 0.00000 0.01841 0.01841 -1.00923 D44 1.06934 0.00004 0.00000 0.01808 0.01808 1.08741 D45 -3.12459 0.00008 0.00000 0.01869 0.01869 -3.10591 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.134747 0.001800 NO RMS Displacement 0.036464 0.001200 NO Predicted change in Energy=-9.650818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058053 -0.027224 -0.041193 2 6 0 -0.004647 -0.028117 1.488459 3 6 0 1.433050 0.011246 2.059783 4 6 0 1.725433 1.246968 2.916136 5 6 0 3.153603 1.294236 3.463134 6 6 0 3.434137 2.531491 4.317563 7 1 0 4.460768 2.535157 4.691552 8 1 0 3.287345 3.450271 3.742713 9 1 0 2.765987 2.574216 5.182354 10 1 0 3.342483 0.391386 4.055108 11 1 0 3.861051 1.260042 2.626765 12 1 0 1.535206 2.149969 2.322457 13 1 0 1.016522 1.282051 3.752521 14 1 0 1.624139 -0.885877 2.657559 15 1 0 2.153755 -0.024204 1.235056 16 1 0 -0.567209 0.832863 1.863916 17 1 0 -0.530847 -0.910823 1.863029 18 1 0 -1.087948 -0.040336 -0.406934 19 1 0 0.429086 0.862097 -0.451527 20 1 0 0.452486 -0.901746 -0.454006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530584 0.000000 3 C 2.576619 1.547557 0.000000 4 C 3.681057 2.580171 1.531613 0.000000 5 C 4.933690 3.952531 2.564324 1.530069 0.000000 6 C 6.143384 5.136210 3.931100 2.556103 1.529558 7 H 7.027404 6.063836 4.739558 3.506222 2.181187 8 H 6.132097 5.293209 4.254123 2.824419 2.178196 9 H 6.482911 5.300322 4.253938 2.824904 2.178145 10 H 5.340278 4.238744 2.787788 2.155025 1.096015 11 H 4.912680 4.230687 2.788574 2.155173 1.095976 12 H 3.586849 2.794774 2.157214 1.097293 2.156996 13 H 4.154657 2.808078 2.157267 1.096962 2.156620 14 H 3.293982 2.180709 1.094843 2.150850 2.782285 15 H 2.553609 2.173230 1.095832 2.150667 2.775304 16 H 2.151378 1.094866 2.171279 2.556336 4.076126 17 H 2.151822 1.093781 2.178489 3.294829 4.582335 18 H 1.092987 2.183164 3.527433 4.540381 5.894851 19 H 1.093879 2.178108 2.835238 3.629021 4.788978 20 H 1.093551 2.178387 2.848543 4.194666 5.240454 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 H 1.093690 1.764837 0.000000 9 H 1.093670 1.764850 1.764044 0.000000 10 H 2.158085 2.500275 3.075290 2.523446 0.000000 11 H 2.158155 2.499785 2.524199 3.075265 1.750326 12 H 2.780637 3.784163 2.603441 3.142263 3.059567 13 H 2.779430 3.783502 3.139732 2.602833 2.508972 14 H 4.208338 4.887440 4.769277 4.432906 2.556805 15 H 4.203903 4.880574 4.432307 4.765268 3.088444 16 H 4.991641 6.014472 5.023773 5.015429 4.503545 17 H 5.796150 6.692648 6.093517 5.833741 4.637203 18 H 7.027405 7.963415 6.967575 7.275221 6.302771 19 H 5.878897 6.745728 5.697363 6.335067 5.386949 20 H 6.591299 7.372611 6.677495 7.014496 5.509663 11 12 13 14 15 11 H 0.000000 12 H 2.508810 0.000000 13 H 3.059273 1.751398 0.000000 14 H 3.099951 3.055580 2.503608 0.000000 15 H 2.549706 2.508401 3.055688 1.745420 0.000000 16 H 4.513746 2.522930 2.505354 2.895849 2.921245 17 H 4.958298 3.721303 3.282259 2.296925 2.896124 18 H 5.948689 4.373551 4.845469 4.178693 3.633873 19 H 4.627378 3.252247 4.265614 3.761647 2.569937 20 H 5.077676 4.265443 4.773047 3.324885 2.552906 16 17 18 19 20 16 H 0.000000 17 H 1.744065 0.000000 18 H 2.488053 2.494161 0.000000 19 H 2.520860 3.069509 1.765720 0.000000 20 H 3.069432 2.517077 1.765554 1.764000 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997879 -0.225361 -0.549570 2 6 0 1.955291 -0.140704 0.567805 3 6 0 0.664176 0.607227 0.157249 4 6 0 -0.599916 -0.254662 0.228371 5 6 0 -1.872329 0.480642 -0.197543 6 6 0 -3.128394 -0.388883 -0.121554 7 1 0 -4.017711 0.164686 -0.432244 8 1 0 -3.041232 -1.266436 -0.768440 9 1 0 -3.299901 -0.747089 0.897460 10 1 0 -2.003727 1.367575 0.432800 11 1 0 -1.747681 0.853436 -1.220603 12 1 0 -0.466616 -1.142498 -0.402526 13 1 0 -0.724033 -0.628982 1.251994 14 1 0 0.525177 1.490683 0.788807 15 1 0 0.773388 0.988522 -0.864286 16 1 0 1.698941 -1.154615 0.891844 17 1 0 2.405405 0.342973 1.439477 18 1 0 3.887737 -0.772348 -0.227733 19 1 0 2.592993 -0.736611 -1.427785 20 1 0 3.317022 0.771153 -0.867316 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2742999 1.1720065 1.1654624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3735550930 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989263 0.146145 -0.000635 -0.000461 Ang= 16.81 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -237.154501624 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0052 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 0.000009114 -0.000002288 0.000051895 2 6 -0.000044174 -0.000014873 -0.000007527 3 6 0.000039530 -0.000048393 -0.000014452 4 6 -0.000009681 0.000027041 0.000006384 5 6 0.000001694 0.000013010 0.000011426 6 6 -0.000002086 -0.000021514 -0.000012457 7 1 0.000010326 0.000009738 0.000012827 8 1 0.000002166 0.000002063 0.000000959 9 1 -0.000002283 0.000008940 0.000006828 10 1 -0.000016256 0.000003097 0.000007729 11 1 -0.000016344 0.000014873 -0.000020899 12 1 0.000021224 0.000000637 -0.000011192 13 1 0.000020054 -0.000010578 0.000011101 14 1 -0.000021238 0.000008476 0.000012746 15 1 -0.000010040 0.000010083 -0.000012089 16 1 0.000012914 0.000014280 0.000003584 17 1 0.000008663 -0.000018250 -0.000020043 18 1 -0.000011411 0.000003652 -0.000007740 19 1 0.000005463 0.000005246 -0.000007561 20 1 0.000002364 -0.000005238 -0.000011521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051895 RMS 0.000016636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044624 RMS 0.000010150 Search for a saddle point. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00580 0.00161 0.00237 0.00238 0.00292 Eigenvalues --- 0.03679 0.03833 0.03834 0.03837 0.03860 Eigenvalues --- 0.04894 0.04894 0.04904 0.05716 0.05717 Eigenvalues --- 0.05717 0.05741 0.07633 0.07635 0.07644 Eigenvalues --- 0.07888 0.11676 0.11680 0.11682 0.11687 Eigenvalues --- 0.15430 0.15987 0.15992 0.15994 0.15995 Eigenvalues --- 0.16203 0.21915 0.21939 0.21940 0.23101 Eigenvalues --- 0.28369 0.28520 0.28520 0.28545 0.30242 Eigenvalues --- 0.34601 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34849 Eigenvectors required to have negative eigenvalues: D17 D16 D11 D10 D18 1 -0.34411 -0.32639 -0.32580 -0.30808 -0.30467 D14 D12 D13 D15 D6 1 -0.30367 -0.28636 -0.28595 -0.26423 0.10335 RFO step: Lambda0=1.058238132D-07 Lambda=-9.02099229D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076240 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89238 -0.00002 0.00000 -0.00005 -0.00005 2.89234 R2 2.06545 0.00001 0.00000 0.00003 0.00003 2.06547 R3 2.06713 0.00001 0.00000 0.00002 0.00002 2.06716 R4 2.06651 0.00001 0.00000 0.00002 0.00002 2.06654 R5 2.92446 0.00002 0.00000 0.00003 0.00003 2.92449 R6 2.06900 0.00001 0.00000 0.00001 0.00001 2.06900 R7 2.06695 0.00000 0.00000 -0.00000 -0.00000 2.06694 R8 2.89433 0.00004 0.00000 0.00016 0.00016 2.89449 R9 2.06895 -0.00000 0.00000 -0.00002 -0.00002 2.06893 R10 2.07082 0.00000 0.00000 -0.00000 -0.00000 2.07082 R11 2.89141 -0.00002 0.00000 -0.00006 -0.00006 2.89135 R12 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 R13 2.07296 -0.00000 0.00000 -0.00002 -0.00002 2.07293 R14 2.89045 0.00000 0.00000 0.00003 0.00003 2.89047 R15 2.07117 -0.00000 0.00000 -0.00001 -0.00001 2.07115 R16 2.07109 0.00000 0.00000 0.00000 0.00000 2.07110 R17 2.06478 0.00001 0.00000 0.00003 0.00003 2.06481 R18 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 R19 2.06674 0.00001 0.00000 0.00002 0.00002 2.06675 A1 1.94689 0.00000 0.00000 -0.00002 -0.00002 1.94688 A2 1.93888 0.00000 0.00000 -0.00001 -0.00001 1.93887 A3 1.93961 0.00001 0.00000 0.00008 0.00008 1.93970 A4 1.87953 -0.00000 0.00000 -0.00002 -0.00002 1.87951 A5 1.87968 -0.00001 0.00000 -0.00000 -0.00000 1.87968 A6 1.87617 -0.00001 0.00000 -0.00004 -0.00004 1.87613 A7 1.98379 -0.00001 0.00000 -0.00009 -0.00009 1.98370 A8 1.90110 0.00000 0.00000 0.00002 0.00002 1.90112 A9 1.90279 -0.00001 0.00000 0.00000 0.00000 1.90279 A10 1.90788 -0.00001 0.00000 -0.00013 -0.00013 1.90776 A11 1.91881 0.00001 0.00000 0.00008 0.00008 1.91889 A12 1.84419 0.00001 0.00000 0.00013 0.00013 1.84432 A13 1.98699 -0.00000 0.00000 -0.00008 -0.00008 1.98691 A14 1.92077 -0.00000 0.00000 -0.00007 -0.00007 1.92070 A15 1.90956 -0.00000 0.00000 -0.00008 -0.00008 1.90948 A16 1.89918 0.00001 0.00000 0.00009 0.00009 1.89927 A17 1.89795 -0.00000 0.00000 0.00003 0.00003 1.89797 A18 1.84380 0.00001 0.00000 0.00014 0.00014 1.84393 A19 1.98558 0.00002 0.00000 0.00004 0.00004 1.98563 A20 1.90536 -0.00000 0.00000 0.00003 0.00003 1.90538 A21 1.90576 -0.00000 0.00000 0.00008 0.00008 1.90584 A22 1.90690 -0.00002 0.00000 -0.00011 -0.00011 1.90679 A23 1.90672 -0.00002 0.00000 -0.00015 -0.00015 1.90657 A24 1.84852 0.00002 0.00000 0.00012 0.00012 1.84864 A25 1.97783 0.00003 0.00000 0.00005 0.00005 1.97787 A26 1.90551 -0.00001 0.00000 -0.00008 -0.00008 1.90543 A27 1.90575 -0.00002 0.00000 -0.00015 -0.00015 1.90560 A28 1.91029 -0.00001 0.00000 0.00000 0.00000 1.91029 A29 1.91043 -0.00000 0.00000 0.00007 0.00007 1.91050 A30 1.84963 0.00002 0.00000 0.00013 0.00013 1.84976 A31 1.94577 0.00001 0.00000 0.00006 0.00006 1.94583 A32 1.94047 -0.00000 0.00000 -0.00002 -0.00002 1.94045 A33 1.94042 0.00001 0.00000 0.00004 0.00004 1.94045 A34 1.87884 -0.00001 0.00000 -0.00002 -0.00002 1.87882 A35 1.87889 -0.00001 0.00000 -0.00004 -0.00004 1.87885 A36 1.87632 -0.00001 0.00000 -0.00003 -0.00003 1.87629 D1 -3.12669 0.00001 0.00000 0.00009 0.00009 -3.12661 D2 -0.99496 -0.00000 0.00000 -0.00013 -0.00013 -0.99509 D3 1.00941 0.00001 0.00000 0.00004 0.00004 1.00945 D4 -1.02948 0.00001 0.00000 0.00004 0.00004 -1.02944 D5 1.10225 -0.00001 0.00000 -0.00017 -0.00017 1.10208 D6 3.10662 0.00000 0.00000 -0.00000 -0.00000 3.10661 D7 1.05859 0.00001 0.00000 0.00004 0.00004 1.05863 D8 -3.09287 -0.00001 0.00000 -0.00017 -0.00017 -3.09303 D9 -1.08849 0.00000 0.00000 -0.00000 -0.00000 -1.08850 D10 2.07226 -0.00001 0.00000 0.00146 0.00146 2.07372 D11 -2.07360 -0.00001 0.00000 0.00146 0.00146 -2.07214 D12 -0.05508 -0.00000 0.00000 0.00154 0.00154 -0.05354 D13 -0.05571 -0.00000 0.00000 0.00159 0.00159 -0.05412 D14 2.08161 -0.00000 0.00000 0.00159 0.00159 2.08321 D15 -2.18305 0.00001 0.00000 0.00167 0.00167 -2.18137 D16 -2.07265 -0.00001 0.00000 0.00146 0.00146 -2.07119 D17 0.06468 -0.00001 0.00000 0.00146 0.00146 0.06614 D18 2.08320 -0.00001 0.00000 0.00154 0.00154 2.08474 D19 -3.12679 0.00000 0.00000 -0.00033 -0.00033 -3.12712 D20 -0.99196 -0.00001 0.00000 -0.00043 -0.00043 -0.99239 D21 1.02150 0.00001 0.00000 -0.00023 -0.00023 1.02127 D22 1.00726 0.00001 0.00000 -0.00025 -0.00025 1.00701 D23 -3.14110 0.00000 0.00000 -0.00034 -0.00034 -3.14144 D24 -1.12764 0.00001 0.00000 -0.00014 -0.00014 -1.12779 D25 -0.99304 -0.00001 0.00000 -0.00047 -0.00047 -0.99351 D26 1.14179 -0.00002 0.00000 -0.00057 -0.00057 1.14122 D27 -3.12794 -0.00000 0.00000 -0.00037 -0.00037 -3.12831 D28 -3.14075 0.00000 0.00000 -0.00012 -0.00012 -3.14087 D29 -1.00676 -0.00000 0.00000 -0.00015 -0.00015 -1.00691 D30 1.00810 -0.00000 0.00000 -0.00013 -0.00013 1.00797 D31 1.00846 0.00000 0.00000 -0.00010 -0.00010 1.00836 D32 -3.14074 0.00000 0.00000 -0.00013 -0.00013 -3.14087 D33 -1.12588 0.00000 0.00000 -0.00011 -0.00011 -1.12599 D34 -1.00638 0.00000 0.00000 -0.00010 -0.00010 -1.00648 D35 1.12761 0.00000 0.00000 -0.00013 -0.00013 1.12748 D36 -3.14072 0.00000 0.00000 -0.00011 -0.00011 -3.14082 D37 -3.14097 -0.00000 0.00000 -0.00025 -0.00025 -3.14121 D38 -1.04432 0.00000 0.00000 -0.00025 -0.00025 -1.04457 D39 1.04554 -0.00000 0.00000 -0.00027 -0.00027 1.04527 D40 1.01089 0.00000 0.00000 -0.00017 -0.00017 1.01072 D41 3.10754 0.00001 0.00000 -0.00017 -0.00017 3.10737 D42 -1.08578 0.00000 0.00000 -0.00019 -0.00019 -1.08597 D43 -1.00923 -0.00001 0.00000 -0.00036 -0.00036 -1.00960 D44 1.08741 -0.00001 0.00000 -0.00036 -0.00036 1.08705 D45 -3.10591 -0.00001 0.00000 -0.00038 -0.00038 -3.10629 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002467 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy= 7.807944D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058342 -0.028027 -0.041257 2 6 0 -0.004636 -0.027692 1.488359 3 6 0 1.433254 0.011679 2.059244 4 6 0 1.725540 1.247119 2.916195 5 6 0 3.153670 1.294346 3.463213 6 6 0 3.434143 2.531341 4.318063 7 1 0 4.460707 2.534876 4.692284 8 1 0 3.287528 3.450286 3.743437 9 1 0 2.765832 2.573917 5.182748 10 1 0 3.342534 0.391313 4.054901 11 1 0 3.861005 1.260475 2.626735 12 1 0 1.535315 2.150380 2.322916 13 1 0 1.016752 1.281769 3.752685 14 1 0 1.624659 -0.885743 2.656451 15 1 0 2.153633 -0.023087 1.234206 16 1 0 -0.566665 0.833892 1.863240 17 1 0 -0.531083 -0.909898 1.863754 18 1 0 -1.088332 -0.041022 -0.406773 19 1 0 0.429044 0.860796 -0.452408 20 1 0 0.451786 -0.903052 -0.453547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530558 0.000000 3 C 2.576536 1.547575 0.000000 4 C 3.681678 2.580187 1.531700 0.000000 5 C 4.934268 3.952560 2.564409 1.530038 0.000000 6 C 6.144224 5.136252 3.931223 2.556127 1.529572 7 H 7.028278 6.063925 4.739714 3.506273 2.181256 8 H 6.133304 5.293398 4.254275 2.824550 2.178193 9 H 6.483540 5.300224 4.254068 2.824865 2.178192 10 H 5.340441 4.238661 2.787852 2.154930 1.096008 11 H 4.913216 4.230656 2.788460 2.155035 1.095976 12 H 3.588107 2.794983 2.157308 1.097290 2.156883 13 H 4.155164 2.808041 2.157393 1.096949 2.156472 14 H 3.293296 2.180663 1.094833 2.150987 2.782360 15 H 2.553363 2.173186 1.095829 2.150760 2.775639 16 H 2.151373 1.094870 2.171204 2.556105 4.075884 17 H 2.151800 1.093780 2.178564 3.294343 4.581961 18 H 1.093001 2.183140 3.527381 4.540848 5.895301 19 H 1.093891 2.178088 2.835108 3.630101 4.789952 20 H 1.093564 2.178434 2.848532 4.195336 5.241158 6 7 8 9 10 6 C 0.000000 7 H 1.092651 0.000000 8 H 1.093687 1.764833 0.000000 9 H 1.093678 1.764846 1.764031 0.000000 10 H 2.158093 2.500286 3.075281 2.523566 0.000000 11 H 2.158217 2.500047 2.524119 3.075343 1.750403 12 H 2.780521 3.784133 2.603438 3.142005 3.059433 13 H 2.779364 3.783378 3.139901 2.602692 2.508687 14 H 4.208521 4.887579 4.769468 4.433249 2.556879 15 H 4.204162 4.880990 4.432413 4.765522 3.088937 16 H 4.991389 6.014259 5.023492 5.015213 4.503454 17 H 5.795583 6.692161 6.093128 5.832867 4.636721 18 H 7.028080 7.964136 6.968618 7.275660 6.302858 19 H 5.880369 6.747200 5.699255 6.336430 5.387455 20 H 6.592251 7.373627 6.678897 7.015122 5.509801 11 12 13 14 15 11 H 0.000000 12 H 2.508599 0.000000 13 H 3.059083 1.751466 0.000000 14 H 3.099738 3.055695 2.503875 0.000000 15 H 2.549860 2.508299 3.055795 1.745500 0.000000 16 H 4.513220 2.522452 2.505555 2.896244 2.920637 17 H 4.958134 3.721038 3.281350 2.296993 2.896629 18 H 5.949117 4.374582 4.845849 4.178183 3.633658 19 H 4.628090 3.254118 4.266782 3.760971 2.569071 20 H 5.078558 4.266875 4.773366 3.323856 2.553259 16 17 18 19 20 16 H 0.000000 17 H 1.744153 0.000000 18 H 2.488086 2.494146 0.000000 19 H 2.520791 3.069496 1.765726 0.000000 20 H 3.069482 2.517134 1.765572 1.763995 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998472 -0.221119 -0.550541 2 6 0 1.955147 -0.144993 0.566726 3 6 0 0.664237 0.605851 0.160803 4 6 0 -0.600093 -0.256270 0.226534 5 6 0 -1.872438 0.481984 -0.194339 6 6 0 -3.128659 -0.387813 -0.123954 7 1 0 -4.018002 0.167979 -0.430629 8 1 0 -3.041808 -1.260944 -0.776833 9 1 0 -3.299996 -0.752965 0.892628 10 1 0 -2.003575 1.364709 0.441926 11 1 0 -1.747717 0.861454 -1.214933 12 1 0 -0.467152 -1.139962 -0.410224 13 1 0 -0.724241 -0.637173 1.247709 14 1 0 0.525528 1.485358 0.797895 15 1 0 0.773638 0.993387 -0.858358 16 1 0 1.698553 -1.161343 0.882845 17 1 0 2.404625 0.332149 1.442317 18 1 0 3.888162 -0.770467 -0.232234 19 1 0 2.594215 -0.725792 -1.432856 20 1 0 3.317775 0.777767 -0.860625 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2805494 1.1718180 1.1652779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3694816473 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003429 0.000021 0.000008 Ang= -0.39 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) = -237.154501483 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0052 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 -0.000004074 0.000000037 0.000027956 2 6 -0.000022734 0.000004315 -0.000007179 3 6 0.000021462 -0.000012170 0.000001221 4 6 -0.000008439 0.000004392 0.000002364 5 6 0.000011462 0.000003292 0.000007924 6 6 -0.000000185 -0.000018651 -0.000014049 7 1 0.000002292 0.000004214 0.000004753 8 1 0.000001532 0.000004357 -0.000000063 9 1 -0.000001559 0.000003302 0.000001983 10 1 -0.000002449 0.000000317 0.000005856 11 1 0.000000283 0.000013008 -0.000006469 12 1 0.000003470 -0.000005344 -0.000013197 13 1 -0.000000536 -0.000011042 0.000002967 14 1 -0.000005577 0.000008648 0.000014441 15 1 -0.000000904 0.000010175 -0.000000930 16 1 0.000001559 0.000003693 -0.000004158 17 1 0.000008173 -0.000011654 -0.000008854 18 1 -0.000004129 0.000001042 -0.000008051 19 1 0.000001689 0.000000505 -0.000002984 20 1 -0.000001336 -0.000002436 -0.000003530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027956 RMS 0.000008536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022723 RMS 0.000005009 Search for a saddle point. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00274 0.00100 0.00231 0.00238 0.00290 Eigenvalues --- 0.03614 0.03832 0.03834 0.03836 0.03841 Eigenvalues --- 0.04894 0.04894 0.04901 0.05716 0.05717 Eigenvalues --- 0.05717 0.05741 0.07634 0.07638 0.07674 Eigenvalues --- 0.07903 0.11677 0.11681 0.11684 0.11687 Eigenvalues --- 0.15416 0.15987 0.15992 0.15994 0.15996 Eigenvalues --- 0.16202 0.21916 0.21935 0.21941 0.23088 Eigenvalues --- 0.28382 0.28513 0.28532 0.28569 0.30241 Eigenvalues --- 0.34597 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34848 Eigenvectors required to have negative eigenvalues: D16 D10 D18 D17 D12 1 -0.33088 -0.32926 -0.32850 -0.32750 -0.32687 D11 D13 D15 D14 D7 1 -0.32587 -0.32055 -0.31816 -0.31716 0.06196 RFO step: Lambda0=2.158370203D-08 Lambda=-8.45558519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126943 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89234 -0.00001 0.00000 -0.00003 -0.00003 2.89230 R2 2.06547 0.00001 0.00000 0.00004 0.00004 2.06551 R3 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 R4 2.06654 0.00000 0.00000 0.00001 0.00001 2.06654 R5 2.92449 0.00002 0.00000 0.00023 0.00023 2.92473 R6 2.06900 0.00000 0.00000 -0.00001 -0.00001 2.06899 R7 2.06694 0.00000 0.00000 0.00001 0.00001 2.06695 R8 2.89449 -0.00001 0.00000 -0.00000 -0.00000 2.89449 R9 2.06893 -0.00000 0.00000 -0.00001 -0.00001 2.06892 R10 2.07082 -0.00000 0.00000 -0.00002 -0.00002 2.07080 R11 2.89135 0.00001 0.00000 0.00014 0.00014 2.89150 R12 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 R13 2.07293 0.00000 0.00000 0.00000 0.00000 2.07294 R14 2.89047 -0.00001 0.00000 -0.00002 -0.00002 2.89045 R15 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 R16 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 R17 2.06481 0.00000 0.00000 0.00003 0.00003 2.06484 R18 2.06677 0.00000 0.00000 0.00001 0.00001 2.06678 R19 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 A1 1.94688 0.00001 0.00000 0.00014 0.00014 1.94701 A2 1.93887 0.00000 0.00000 -0.00006 -0.00006 1.93881 A3 1.93970 0.00000 0.00000 0.00002 0.00002 1.93972 A4 1.87951 -0.00000 0.00000 -0.00004 -0.00004 1.87947 A5 1.87968 -0.00001 0.00000 -0.00004 -0.00004 1.87964 A6 1.87613 -0.00000 0.00000 -0.00002 -0.00002 1.87610 A7 1.98370 0.00001 0.00000 0.00001 0.00001 1.98371 A8 1.90112 -0.00001 0.00000 -0.00012 -0.00012 1.90099 A9 1.90279 -0.00001 0.00000 -0.00016 -0.00016 1.90264 A10 1.90776 -0.00000 0.00000 0.00002 0.00002 1.90778 A11 1.91889 -0.00000 0.00000 -0.00005 -0.00005 1.91884 A12 1.84432 0.00001 0.00000 0.00032 0.00032 1.84464 A13 1.98691 0.00000 0.00000 -0.00004 -0.00004 1.98686 A14 1.92070 0.00000 0.00000 0.00003 0.00003 1.92073 A15 1.90948 0.00000 0.00000 0.00003 0.00003 1.90951 A16 1.89927 -0.00001 0.00000 -0.00021 -0.00021 1.89906 A17 1.89797 -0.00001 0.00000 -0.00015 -0.00015 1.89782 A18 1.84393 0.00001 0.00000 0.00037 0.00037 1.84430 A19 1.98563 0.00001 0.00000 0.00003 0.00003 1.98566 A20 1.90538 -0.00001 0.00000 -0.00023 -0.00023 1.90515 A21 1.90584 -0.00001 0.00000 -0.00013 -0.00013 1.90571 A22 1.90679 -0.00000 0.00000 0.00001 0.00001 1.90680 A23 1.90657 -0.00000 0.00000 0.00001 0.00001 1.90658 A24 1.84864 0.00001 0.00000 0.00034 0.00034 1.84897 A25 1.97787 0.00001 0.00000 0.00003 0.00003 1.97790 A26 1.90543 -0.00000 0.00000 -0.00003 -0.00003 1.90540 A27 1.90560 -0.00000 0.00000 -0.00006 -0.00006 1.90554 A28 1.91029 -0.00000 0.00000 -0.00006 -0.00006 1.91024 A29 1.91050 -0.00001 0.00000 -0.00015 -0.00015 1.91035 A30 1.84976 0.00001 0.00000 0.00029 0.00029 1.85004 A31 1.94583 0.00001 0.00000 0.00008 0.00008 1.94591 A32 1.94045 0.00000 0.00000 0.00002 0.00002 1.94046 A33 1.94045 0.00000 0.00000 -0.00002 -0.00002 1.94043 A34 1.87882 -0.00000 0.00000 -0.00003 -0.00003 1.87878 A35 1.87885 -0.00000 0.00000 -0.00004 -0.00004 1.87881 A36 1.87629 -0.00000 0.00000 -0.00001 -0.00001 1.87628 D1 -3.12661 0.00000 0.00000 0.00157 0.00157 -3.12504 D2 -0.99509 0.00000 0.00000 0.00152 0.00152 -0.99357 D3 1.00945 0.00000 0.00000 0.00175 0.00175 1.01120 D4 -1.02944 0.00000 0.00000 0.00157 0.00157 -1.02787 D5 1.10208 0.00000 0.00000 0.00152 0.00152 1.10359 D6 3.10661 0.00000 0.00000 0.00175 0.00175 3.10836 D7 1.05863 0.00000 0.00000 0.00152 0.00152 1.06015 D8 -3.09303 -0.00000 0.00000 0.00146 0.00146 -3.09157 D9 -1.08850 0.00000 0.00000 0.00169 0.00169 -1.08680 D10 2.07372 -0.00000 0.00000 0.00148 0.00148 2.07519 D11 -2.07214 -0.00001 0.00000 0.00119 0.00119 -2.07094 D12 -0.05354 0.00000 0.00000 0.00167 0.00167 -0.05186 D13 -0.05412 0.00000 0.00000 0.00161 0.00161 -0.05251 D14 2.08321 -0.00000 0.00000 0.00133 0.00133 2.08454 D15 -2.18137 0.00001 0.00000 0.00181 0.00181 -2.17957 D16 -2.07119 -0.00001 0.00000 0.00124 0.00124 -2.06995 D17 0.06614 -0.00001 0.00000 0.00096 0.00096 0.06710 D18 2.08474 -0.00000 0.00000 0.00144 0.00144 2.08618 D19 -3.12712 0.00000 0.00000 0.00031 0.00031 -3.12681 D20 -0.99239 0.00000 0.00000 0.00017 0.00017 -0.99222 D21 1.02127 0.00000 0.00000 0.00037 0.00037 1.02164 D22 1.00701 0.00000 0.00000 0.00045 0.00045 1.00746 D23 -3.14144 0.00000 0.00000 0.00031 0.00031 -3.14113 D24 -1.12779 0.00000 0.00000 0.00052 0.00052 -1.12727 D25 -0.99351 -0.00000 0.00000 0.00021 0.00021 -0.99330 D26 1.14122 -0.00000 0.00000 0.00007 0.00007 1.14129 D27 -3.12831 -0.00000 0.00000 0.00027 0.00027 -3.12803 D28 -3.14087 -0.00000 0.00000 0.00072 0.00072 -3.14015 D29 -1.00691 -0.00000 0.00000 0.00064 0.00064 -1.00627 D30 1.00797 0.00000 0.00000 0.00093 0.00093 1.00890 D31 1.00836 0.00000 0.00000 0.00099 0.00099 1.00934 D32 -3.14087 0.00000 0.00000 0.00091 0.00091 -3.13996 D33 -1.12599 0.00001 0.00000 0.00120 0.00120 -1.12479 D34 -1.00648 -0.00000 0.00000 0.00058 0.00058 -1.00590 D35 1.12748 -0.00001 0.00000 0.00050 0.00050 1.12798 D36 -3.14082 -0.00000 0.00000 0.00079 0.00079 -3.14003 D37 -3.14121 -0.00000 0.00000 -0.00155 -0.00155 3.14042 D38 -1.04457 -0.00000 0.00000 -0.00152 -0.00152 -1.04609 D39 1.04527 -0.00000 0.00000 -0.00154 -0.00154 1.04374 D40 1.01072 -0.00000 0.00000 -0.00148 -0.00148 1.00924 D41 3.10737 0.00000 0.00000 -0.00146 -0.00146 3.10591 D42 -1.08597 -0.00000 0.00000 -0.00148 -0.00148 -1.08745 D43 -1.00960 -0.00000 0.00000 -0.00171 -0.00171 -1.01131 D44 1.08705 -0.00000 0.00000 -0.00169 -0.00169 1.08537 D45 -3.10629 -0.00000 0.00000 -0.00170 -0.00170 -3.10800 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004629 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-3.148589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058674 -0.029064 -0.041338 2 6 0 -0.004722 -0.027216 1.488249 3 6 0 1.433384 0.012135 2.058928 4 6 0 1.725608 1.247316 2.916268 5 6 0 3.154009 1.294839 3.462764 6 6 0 3.434118 2.531066 4.318826 7 1 0 4.460374 2.534099 4.693934 8 1 0 3.288204 3.450526 3.744836 9 1 0 2.765104 2.573107 5.182999 10 1 0 3.343621 0.391311 4.053465 11 1 0 3.860965 1.262520 2.625895 12 1 0 1.534905 2.150614 2.323201 13 1 0 1.017133 1.281226 3.753056 14 1 0 1.624950 -0.885330 2.656008 15 1 0 2.153631 -0.022028 1.233762 16 1 0 -0.566314 0.835039 1.862226 17 1 0 -0.531355 -0.908973 1.864449 18 1 0 -1.088716 -0.040403 -0.406825 19 1 0 0.430424 0.858382 -0.453450 20 1 0 0.449695 -0.905501 -0.452810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530540 0.000000 3 C 2.576636 1.547698 0.000000 4 C 3.682423 2.580254 1.531698 0.000000 5 C 4.934854 3.952736 2.564495 1.530114 0.000000 6 C 6.145315 5.136399 3.931296 2.556207 1.529563 7 H 7.029538 6.064143 4.739856 3.506402 2.181315 8 H 6.135491 5.294358 4.255017 2.825308 2.178201 9 H 6.483727 5.299508 4.253454 2.824242 2.178170 10 H 5.340387 4.238737 2.787643 2.154977 1.096012 11 H 4.913847 4.230980 2.788918 2.155063 1.095984 12 H 3.589085 2.794734 2.157136 1.097289 2.156955 13 H 4.155917 2.808123 2.157296 1.096951 2.156547 14 H 3.292941 2.180791 1.094827 2.150825 2.782447 15 H 2.553473 2.173310 1.095821 2.150643 2.775490 16 H 2.151262 1.094864 2.171325 2.556146 4.076020 17 H 2.151673 1.093785 2.178638 3.293902 4.581846 18 H 1.093022 2.183237 3.527561 4.541100 5.895533 19 H 1.093897 2.178033 2.834450 3.630946 4.790109 20 H 1.093568 2.178438 2.849303 4.196816 5.242760 6 7 8 9 10 6 C 0.000000 7 H 1.092665 0.000000 8 H 1.093692 1.764825 0.000000 9 H 1.093683 1.764837 1.764032 0.000000 10 H 2.158045 2.499776 3.075243 2.524037 0.000000 11 H 2.158106 2.500598 2.523381 3.075277 1.750601 12 H 2.781057 3.784945 2.604779 3.141709 3.059479 13 H 2.779211 3.782969 3.140652 2.601749 2.508932 14 H 4.208303 4.887256 4.769865 4.432428 2.556663 15 H 4.204231 4.881357 4.432987 4.764987 3.088308 16 H 4.991478 6.014397 5.024171 5.014654 4.503999 17 H 5.795068 6.691644 6.093449 5.831320 4.636590 18 H 7.028532 7.964811 6.969957 7.275197 6.302870 19 H 5.881724 6.748636 5.701905 6.337237 5.386757 20 H 6.594338 7.376000 6.682240 7.015994 5.510267 11 12 13 14 15 11 H 0.000000 12 H 2.508164 0.000000 13 H 3.059121 1.751688 0.000000 14 H 3.100634 3.055458 2.503382 0.000000 15 H 2.550115 2.508001 3.055641 1.745732 0.000000 16 H 4.512951 2.521578 2.506317 2.896791 2.920211 17 H 4.958594 3.720344 3.280491 2.297123 2.897169 18 H 5.949314 4.374584 4.846227 4.178377 3.633824 19 H 4.627559 3.255692 4.268221 3.759808 2.567342 20 H 5.080896 4.268929 4.774209 3.323609 2.555082 16 17 18 19 20 16 H 0.000000 17 H 1.744364 0.000000 18 H 2.487548 2.494745 0.000000 19 H 2.521187 3.069400 1.765722 0.000000 20 H 3.069389 2.516378 1.765565 1.763989 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999185 -0.215280 -0.552025 2 6 0 1.955064 -0.150846 0.565210 3 6 0 0.664201 0.603979 0.166111 4 6 0 -0.600270 -0.258491 0.224054 5 6 0 -1.872528 0.483643 -0.190489 6 6 0 -3.129030 -0.386261 -0.127001 7 1 0 -4.018531 0.172718 -0.427411 8 1 0 -3.043262 -1.253213 -0.788212 9 1 0 -3.299407 -0.760960 0.886269 10 1 0 -2.003261 1.361101 0.453109 11 1 0 -1.747920 0.871236 -1.208047 12 1 0 -0.467197 -1.136400 -0.420624 13 1 0 -0.724540 -0.648244 1.241871 14 1 0 0.525503 1.477537 0.811328 15 1 0 0.773557 1.000564 -0.849559 16 1 0 1.698472 -1.170488 0.870527 17 1 0 2.403932 0.317509 1.445850 18 1 0 3.888169 -0.769068 -0.239421 19 1 0 2.595077 -0.709501 -1.440312 20 1 0 3.319677 0.786752 -0.850534 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2875459 1.1715571 1.1650515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3622366048 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004718 0.000017 0.000009 Ang= -0.54 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) = -237.154501246 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0052 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 0.000013412 -0.000000474 -0.000000048 2 6 0.000023643 -0.000004582 -0.000007075 3 6 -0.000017974 0.000004678 -0.000000393 4 6 0.000009799 0.000003149 -0.000003280 5 6 -0.000018892 0.000010203 -0.000002465 6 6 -0.000009322 0.000001243 -0.000004938 7 1 -0.000001992 -0.000000786 -0.000007757 8 1 -0.000004759 0.000001975 0.000003076 9 1 0.000002769 0.000002023 0.000003667 10 1 0.000004096 -0.000000689 -0.000010205 11 1 0.000002307 -0.000018512 0.000006823 12 1 -0.000006237 0.000010585 0.000018855 13 1 0.000001282 0.000016310 -0.000003594 14 1 0.000004047 -0.000011100 -0.000020272 15 1 -0.000001777 -0.000018605 -0.000001734 16 1 0.000000865 -0.000007734 0.000014594 17 1 -0.000005523 0.000014522 0.000014806 18 1 0.000004206 -0.000006695 0.000009533 19 1 -0.000005374 0.000001790 -0.000005135 20 1 0.000005424 0.000002698 -0.000004460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023643 RMS 0.000009297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041416 RMS 0.000008543 Search for a saddle point. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00374 0.00225 0.00230 0.00251 0.00296 Eigenvalues --- 0.03768 0.03832 0.03834 0.03837 0.03861 Eigenvalues --- 0.04894 0.04894 0.04902 0.05716 0.05717 Eigenvalues --- 0.05718 0.05742 0.07634 0.07638 0.07680 Eigenvalues --- 0.07908 0.11677 0.11681 0.11684 0.11688 Eigenvalues --- 0.15381 0.15988 0.15991 0.15994 0.15996 Eigenvalues --- 0.16202 0.21913 0.21935 0.21940 0.23082 Eigenvalues --- 0.28385 0.28511 0.28534 0.28591 0.30262 Eigenvalues --- 0.34595 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34850 Eigenvectors required to have negative eigenvalues: D17 D16 D11 D10 D18 1 0.34312 0.33953 0.33646 0.33287 0.33101 D12 D14 D13 D15 D4 1 0.32435 0.32137 0.31778 0.30926 -0.04686 RFO step: Lambda0=6.866406937D-09 Lambda=-1.32636398D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075274 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89230 0.00000 0.00000 -0.00001 -0.00001 2.89229 R2 2.06551 -0.00001 0.00000 -0.00002 -0.00002 2.06549 R3 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R4 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R5 2.92473 -0.00004 0.00000 -0.00015 -0.00015 2.92457 R6 2.06899 -0.00000 0.00000 0.00001 0.00001 2.06900 R7 2.06695 -0.00000 0.00000 -0.00001 -0.00001 2.06694 R8 2.89449 0.00001 0.00000 -0.00000 -0.00000 2.89448 R9 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06893 R10 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 R11 2.89150 -0.00003 0.00000 -0.00010 -0.00010 2.89140 R12 2.07358 -0.00000 0.00000 0.00001 0.00001 2.07358 R13 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 R14 2.89045 -0.00000 0.00000 -0.00003 -0.00003 2.89043 R15 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07116 R16 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 R17 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06482 R18 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 R19 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A1 1.94701 -0.00001 0.00000 -0.00008 -0.00008 1.94693 A2 1.93881 0.00001 0.00000 0.00007 0.00007 1.93887 A3 1.93972 0.00001 0.00000 0.00002 0.00002 1.93974 A4 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A5 1.87964 0.00000 0.00000 0.00001 0.00001 1.87964 A6 1.87610 -0.00001 0.00000 -0.00001 -0.00001 1.87609 A7 1.98371 -0.00002 0.00000 -0.00001 -0.00001 1.98370 A8 1.90099 0.00001 0.00000 0.00010 0.00010 1.90109 A9 1.90264 0.00001 0.00000 0.00013 0.00013 1.90276 A10 1.90778 0.00000 0.00000 -0.00002 -0.00002 1.90776 A11 1.91884 -0.00000 0.00000 0.00001 0.00001 1.91885 A12 1.84464 -0.00001 0.00000 -0.00022 -0.00022 1.84442 A13 1.98686 -0.00002 0.00000 0.00000 0.00000 1.98687 A14 1.92073 -0.00000 0.00000 -0.00002 -0.00002 1.92071 A15 1.90951 0.00000 0.00000 -0.00002 -0.00002 1.90949 A16 1.89906 0.00002 0.00000 0.00015 0.00015 1.89922 A17 1.89782 0.00001 0.00000 0.00010 0.00010 1.89793 A18 1.84430 -0.00001 0.00000 -0.00024 -0.00024 1.84406 A19 1.98566 -0.00002 0.00000 -0.00003 -0.00003 1.98562 A20 1.90515 0.00002 0.00000 0.00014 0.00014 1.90529 A21 1.90571 0.00001 0.00000 0.00009 0.00009 1.90580 A22 1.90680 0.00000 0.00000 0.00001 0.00001 1.90680 A23 1.90658 0.00000 0.00000 0.00001 0.00001 1.90660 A24 1.84897 -0.00001 0.00000 -0.00023 -0.00023 1.84875 A25 1.97790 -0.00001 0.00000 -0.00002 -0.00002 1.97788 A26 1.90540 0.00000 0.00000 0.00003 0.00003 1.90542 A27 1.90554 0.00000 0.00000 0.00005 0.00005 1.90559 A28 1.91024 0.00001 0.00000 0.00004 0.00004 1.91028 A29 1.91035 0.00001 0.00000 0.00009 0.00009 1.91044 A30 1.85004 -0.00001 0.00000 -0.00020 -0.00020 1.84984 A31 1.94591 -0.00001 0.00000 -0.00005 -0.00005 1.94586 A32 1.94046 0.00000 0.00000 0.00001 0.00001 1.94048 A33 1.94043 0.00001 0.00000 0.00004 0.00004 1.94047 A34 1.87878 0.00000 0.00000 0.00001 0.00001 1.87879 A35 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A36 1.87628 -0.00000 0.00000 -0.00001 -0.00001 1.87627 D1 -3.12504 -0.00000 0.00000 -0.00125 -0.00125 -3.12629 D2 -0.99357 -0.00000 0.00000 -0.00121 -0.00121 -0.99478 D3 1.01120 -0.00000 0.00000 -0.00135 -0.00135 1.00985 D4 -1.02787 -0.00001 0.00000 -0.00125 -0.00125 -1.02913 D5 1.10359 -0.00001 0.00000 -0.00122 -0.00122 1.10237 D6 3.10836 -0.00000 0.00000 -0.00136 -0.00136 3.10700 D7 1.06015 -0.00000 0.00000 -0.00121 -0.00121 1.05893 D8 -3.09157 -0.00000 0.00000 -0.00118 -0.00118 -3.09275 D9 -1.08680 -0.00000 0.00000 -0.00132 -0.00132 -1.08812 D10 2.07519 -0.00000 0.00000 -0.00066 -0.00066 2.07453 D11 -2.07094 0.00001 0.00000 -0.00048 -0.00048 -2.07142 D12 -0.05186 -0.00001 0.00000 -0.00079 -0.00079 -0.05265 D13 -0.05251 -0.00001 0.00000 -0.00077 -0.00077 -0.05328 D14 2.08454 0.00000 0.00000 -0.00058 -0.00058 2.08396 D15 -2.17957 -0.00001 0.00000 -0.00089 -0.00089 -2.18045 D16 -2.06995 0.00001 0.00000 -0.00050 -0.00050 -2.07045 D17 0.06710 0.00001 0.00000 -0.00031 -0.00031 0.06679 D18 2.08618 -0.00000 0.00000 -0.00062 -0.00062 2.08556 D19 -3.12681 -0.00000 0.00000 -0.00025 -0.00025 -3.12706 D20 -0.99222 -0.00000 0.00000 -0.00016 -0.00016 -0.99238 D21 1.02164 -0.00000 0.00000 -0.00031 -0.00031 1.02134 D22 1.00746 0.00000 0.00000 -0.00034 -0.00034 1.00712 D23 -3.14113 0.00000 0.00000 -0.00025 -0.00025 -3.14138 D24 -1.12727 0.00000 0.00000 -0.00040 -0.00040 -1.12767 D25 -0.99330 -0.00000 0.00000 -0.00020 -0.00020 -0.99350 D26 1.14129 -0.00000 0.00000 -0.00011 -0.00011 1.14118 D27 -3.12803 -0.00000 0.00000 -0.00025 -0.00025 -3.12829 D28 -3.14015 -0.00000 0.00000 -0.00046 -0.00046 -3.14061 D29 -1.00627 0.00000 0.00000 -0.00039 -0.00039 -1.00667 D30 1.00890 -0.00000 0.00000 -0.00060 -0.00060 1.00830 D31 1.00934 -0.00001 0.00000 -0.00062 -0.00062 1.00872 D32 -3.13996 -0.00000 0.00000 -0.00056 -0.00056 -3.14052 D33 -1.12479 -0.00001 0.00000 -0.00076 -0.00076 -1.12555 D34 -1.00590 0.00000 0.00000 -0.00036 -0.00036 -1.00626 D35 1.12798 0.00001 0.00000 -0.00030 -0.00030 1.12768 D36 -3.14003 -0.00000 0.00000 -0.00050 -0.00050 -3.14053 D37 3.14042 0.00000 0.00000 0.00102 0.00102 3.14144 D38 -1.04609 0.00000 0.00000 0.00100 0.00100 -1.04509 D39 1.04374 0.00000 0.00000 0.00102 0.00102 1.04476 D40 1.00924 0.00000 0.00000 0.00097 0.00097 1.01020 D41 3.10591 0.00000 0.00000 0.00095 0.00095 3.10686 D42 -1.08745 0.00000 0.00000 0.00097 0.00097 -1.08648 D43 -1.01131 0.00000 0.00000 0.00114 0.00114 -1.01017 D44 1.08537 0.00000 0.00000 0.00112 0.00112 1.08648 D45 -3.10800 0.00000 0.00000 0.00114 0.00114 -3.10686 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-6.288499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058503 -0.028550 -0.041290 2 6 0 -0.004658 -0.027395 1.488298 3 6 0 1.433330 0.011945 2.059053 4 6 0 1.725575 1.247238 2.916219 5 6 0 3.153796 1.294527 3.463060 6 6 0 3.434134 2.531172 4.318419 7 1 0 4.460594 2.534509 4.692943 8 1 0 3.287761 3.450359 3.744109 9 1 0 2.765596 2.573507 5.182947 10 1 0 3.342930 0.391271 4.054327 11 1 0 3.861012 1.261262 2.626451 12 1 0 1.535178 2.150544 2.323061 13 1 0 1.016879 1.281579 3.752801 14 1 0 1.624832 -0.885538 2.656131 15 1 0 2.153627 -0.022524 1.233936 16 1 0 -0.566439 0.834544 1.862732 17 1 0 -0.531223 -0.909320 1.864187 18 1 0 -1.088522 -0.041172 -0.406765 19 1 0 0.429338 0.859779 -0.452988 20 1 0 0.451107 -0.904069 -0.453187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530536 0.000000 3 C 2.576557 1.547617 0.000000 4 C 3.682042 2.580185 1.531695 0.000000 5 C 4.934559 3.952594 2.564421 1.530061 0.000000 6 C 6.144734 5.136257 3.931215 2.556134 1.529548 7 H 7.028832 6.063957 4.739729 3.506300 2.181258 8 H 6.134292 5.293721 4.254529 2.824813 2.178198 9 H 6.483741 5.299946 4.253851 2.824657 2.178187 10 H 5.340419 4.238647 2.787755 2.154949 1.096010 11 H 4.913558 4.230772 2.788615 2.155053 1.095982 12 H 3.588653 2.794878 2.157239 1.097291 2.156916 13 H 4.155480 2.808011 2.157356 1.096950 2.156509 14 H 3.293042 2.180707 1.094829 2.150937 2.782364 15 H 2.553382 2.173228 1.095826 2.150721 2.775600 16 H 2.151332 1.094869 2.171241 2.556067 4.075878 17 H 2.151758 1.093780 2.178571 3.294033 4.581779 18 H 1.093010 2.183167 3.527438 4.541076 5.895499 19 H 1.093898 2.178078 2.834991 3.630690 4.790314 20 H 1.093569 2.178450 2.848718 4.195866 5.241694 6 7 8 9 10 6 C 0.000000 7 H 1.092657 0.000000 8 H 1.093692 1.764824 0.000000 9 H 1.093684 1.764835 1.764025 0.000000 10 H 2.158063 2.500094 3.075271 2.523737 0.000000 11 H 2.158158 2.500209 2.523869 3.075320 1.750464 12 H 2.780713 3.784419 2.603928 3.141938 3.059459 13 H 2.779303 3.783236 3.140157 2.602385 2.508800 14 H 4.208406 4.887419 4.769594 4.432960 2.556766 15 H 4.204175 4.881111 4.432622 4.765351 3.088733 16 H 4.991345 6.014236 5.023637 5.015006 4.503636 17 H 5.795195 6.691790 6.093073 5.832090 4.636519 18 H 7.028423 7.964537 6.969390 7.275690 6.302866 19 H 5.881213 6.748063 5.700641 6.337092 5.387430 20 H 6.592993 7.374447 6.680190 7.015441 5.509830 11 12 13 14 15 11 H 0.000000 12 H 2.508460 0.000000 13 H 3.059113 1.751540 0.000000 14 H 3.100021 3.055613 2.503735 0.000000 15 H 2.549974 2.508166 3.055743 1.745582 0.000000 16 H 4.513056 2.522014 2.505813 2.896521 2.920395 17 H 4.958246 3.720665 3.280781 2.297023 2.896902 18 H 5.949338 4.374857 4.846068 4.178107 3.633701 19 H 4.628230 3.255059 4.267527 3.760580 2.568530 20 H 5.079398 4.267719 4.773625 3.323528 2.553837 16 17 18 19 20 16 H 0.000000 17 H 1.744220 0.000000 18 H 2.487984 2.494291 0.000000 19 H 2.520867 3.069477 1.765715 0.000000 20 H 3.069471 2.516987 1.765561 1.763982 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998830 -0.218097 -0.551288 2 6 0 1.955069 -0.148017 0.565938 3 6 0 0.664213 0.604879 0.163500 4 6 0 -0.600182 -0.257433 0.225241 5 6 0 -1.872477 0.482863 -0.192268 6 6 0 -3.128811 -0.387019 -0.125568 7 1 0 -4.018196 0.170387 -0.429201 8 1 0 -3.042414 -1.257028 -0.782669 9 1 0 -3.299830 -0.757034 0.889314 10 1 0 -2.003418 1.362802 0.447888 11 1 0 -1.747823 0.866714 -1.211236 12 1 0 -0.467226 -1.138144 -0.415633 13 1 0 -0.724345 -0.642987 1.244668 14 1 0 0.525546 1.481376 0.804730 15 1 0 0.773618 0.997072 -0.853873 16 1 0 1.698451 -1.166071 0.876505 17 1 0 2.404161 0.324568 1.444194 18 1 0 3.888342 -0.769325 -0.235715 19 1 0 2.594872 -0.717821 -1.436560 20 1 0 3.318419 0.782434 -0.855744 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2843627 1.1717053 1.1651782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3672546111 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002288 -0.000006 -0.000006 Ang= 0.26 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) = -237.154501398 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0052 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 -0.000000794 -0.000000227 0.000004866 2 6 -0.000003767 -0.000000600 -0.000001081 3 6 0.000004860 -0.000002683 -0.000001802 4 6 -0.000000645 0.000001697 -0.000000703 5 6 0.000000796 0.000001461 0.000000861 6 6 0.000000302 -0.000000529 -0.000001035 7 1 0.000000855 0.000002544 0.000000229 8 1 -0.000000779 0.000001036 -0.000000162 9 1 0.000000209 0.000000897 0.000000256 10 1 -0.000001484 0.000000646 0.000000735 11 1 -0.000001409 0.000002307 -0.000002135 12 1 0.000001418 -0.000000447 -0.000001182 13 1 0.000001813 -0.000001960 0.000001664 14 1 -0.000001681 0.000001076 0.000002659 15 1 -0.000000531 0.000001207 -0.000000847 16 1 0.000000942 -0.000000240 -0.000000040 17 1 0.000001491 -0.000003869 -0.000002035 18 1 -0.000000976 -0.000001005 -0.000000645 19 1 -0.000000498 -0.000000382 0.000000227 20 1 -0.000000122 -0.000000932 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003879 RMS 0.000001111 Search for a saddle point. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00372 0.00213 0.00230 0.00252 0.00296 Eigenvalues --- 0.03821 0.03832 0.03834 0.03838 0.03975 Eigenvalues --- 0.04893 0.04894 0.04900 0.05716 0.05717 Eigenvalues --- 0.05718 0.05743 0.07634 0.07639 0.07686 Eigenvalues --- 0.07972 0.11677 0.11682 0.11685 0.11689 Eigenvalues --- 0.15365 0.15988 0.15992 0.15995 0.15997 Eigenvalues --- 0.16218 0.21912 0.21934 0.21940 0.23136 Eigenvalues --- 0.28382 0.28506 0.28538 0.28631 0.30442 Eigenvalues --- 0.34592 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34814 0.34817 0.34858 Eigenvectors required to have negative eigenvalues: D17 D16 D11 D10 D18 1 0.33695 0.33569 0.33308 0.33181 0.32812 D12 D14 D13 D15 D21 1 0.32424 0.31879 0.31753 0.30996 -0.04913 RFO step: Lambda0=1.551778725D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89229 -0.00000 0.00000 -0.00001 -0.00001 2.89228 R2 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R3 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R4 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R5 2.92457 0.00000 0.00000 0.00001 0.00001 2.92459 R6 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 R7 2.06694 0.00000 0.00000 0.00000 0.00000 2.06695 R8 2.89448 0.00000 0.00000 0.00001 0.00001 2.89450 R9 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 R10 2.07081 0.00000 0.00000 -0.00000 -0.00000 2.07081 R11 2.89140 -0.00000 0.00000 -0.00000 -0.00000 2.89140 R12 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 R13 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07293 R14 2.89043 0.00000 0.00000 0.00000 0.00000 2.89043 R15 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R16 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R17 2.06482 0.00000 0.00000 0.00000 0.00000 2.06483 R18 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R19 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A1 1.94693 0.00000 0.00000 0.00001 0.00001 1.94694 A2 1.93887 -0.00000 0.00000 -0.00000 -0.00000 1.93887 A3 1.93974 -0.00000 0.00000 0.00000 0.00000 1.93975 A4 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A5 1.87964 -0.00000 0.00000 -0.00001 -0.00001 1.87964 A6 1.87609 0.00000 0.00000 -0.00000 -0.00000 1.87609 A7 1.98370 0.00000 0.00000 -0.00000 -0.00000 1.98370 A8 1.90109 -0.00000 0.00000 -0.00000 -0.00000 1.90109 A9 1.90276 -0.00000 0.00000 -0.00001 -0.00001 1.90275 A10 1.90776 -0.00000 0.00000 -0.00000 -0.00000 1.90775 A11 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A12 1.84442 0.00000 0.00000 0.00002 0.00002 1.84445 A13 1.98687 0.00000 0.00000 -0.00000 -0.00000 1.98686 A14 1.92071 -0.00000 0.00000 -0.00001 -0.00001 1.92069 A15 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A16 1.89922 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A17 1.89793 -0.00000 0.00000 0.00000 0.00000 1.89793 A18 1.84406 0.00000 0.00000 0.00003 0.00003 1.84409 A19 1.98562 0.00000 0.00000 0.00000 0.00000 1.98562 A20 1.90529 -0.00000 0.00000 -0.00000 -0.00000 1.90529 A21 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A22 1.90680 -0.00000 0.00000 -0.00001 -0.00001 1.90680 A23 1.90660 -0.00000 0.00000 -0.00001 -0.00001 1.90658 A24 1.84875 0.00000 0.00000 0.00002 0.00002 1.84877 A25 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A26 1.90542 -0.00000 0.00000 -0.00001 -0.00001 1.90541 A27 1.90559 -0.00000 0.00000 -0.00002 -0.00002 1.90557 A28 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A29 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A30 1.84984 0.00000 0.00000 0.00002 0.00002 1.84986 A31 1.94586 0.00000 0.00000 0.00001 0.00001 1.94587 A32 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A33 1.94047 0.00000 0.00000 0.00001 0.00001 1.94048 A34 1.87879 -0.00000 0.00000 -0.00001 -0.00001 1.87878 A35 1.87882 -0.00000 0.00000 -0.00001 -0.00001 1.87881 A36 1.87627 -0.00000 0.00000 -0.00001 -0.00001 1.87627 D1 -3.12629 0.00000 0.00000 0.00002 0.00002 -3.12627 D2 -0.99478 -0.00000 0.00000 0.00001 0.00001 -0.99477 D3 1.00985 0.00000 0.00000 0.00003 0.00003 1.00988 D4 -1.02913 0.00000 0.00000 0.00002 0.00002 -1.02911 D5 1.10237 -0.00000 0.00000 0.00001 0.00001 1.10238 D6 3.10700 0.00000 0.00000 0.00003 0.00003 3.10703 D7 1.05893 0.00000 0.00000 0.00002 0.00002 1.05895 D8 -3.09275 -0.00000 0.00000 0.00001 0.00001 -3.09274 D9 -1.08812 0.00000 0.00000 0.00003 0.00003 -1.08809 D10 2.07453 -0.00000 0.00000 0.00023 0.00023 2.07476 D11 -2.07142 -0.00000 0.00000 0.00021 0.00021 -2.07121 D12 -0.05265 -0.00000 0.00000 0.00023 0.00023 -0.05241 D13 -0.05328 0.00000 0.00000 0.00024 0.00024 -0.05304 D14 2.08396 -0.00000 0.00000 0.00022 0.00022 2.08417 D15 -2.18045 0.00000 0.00000 0.00024 0.00024 -2.18021 D16 -2.07045 -0.00000 0.00000 0.00021 0.00021 -2.07023 D17 0.06679 -0.00000 0.00000 0.00019 0.00019 0.06698 D18 2.08556 -0.00000 0.00000 0.00022 0.00022 2.08578 D19 -3.12706 -0.00000 0.00000 -0.00003 -0.00003 -3.12709 D20 -0.99238 -0.00000 0.00000 -0.00004 -0.00004 -0.99242 D21 1.02134 0.00000 0.00000 -0.00002 -0.00002 1.02132 D22 1.00712 0.00000 0.00000 -0.00001 -0.00001 1.00711 D23 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D24 -1.12767 0.00000 0.00000 0.00001 0.00001 -1.12766 D25 -0.99350 -0.00000 0.00000 -0.00004 -0.00004 -0.99354 D26 1.14118 -0.00000 0.00000 -0.00005 -0.00005 1.14113 D27 -3.12829 0.00000 0.00000 -0.00002 -0.00002 -3.12831 D28 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D29 -1.00667 -0.00000 0.00000 -0.00000 -0.00000 -1.00667 D30 1.00830 -0.00000 0.00000 0.00001 0.00001 1.00831 D31 1.00872 0.00000 0.00000 0.00001 0.00001 1.00873 D32 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D33 -1.12555 0.00000 0.00000 0.00002 0.00002 -1.12553 D34 -1.00626 -0.00000 0.00000 -0.00001 -0.00001 -1.00627 D35 1.12768 -0.00000 0.00000 -0.00001 -0.00001 1.12767 D36 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D37 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D38 -1.04509 0.00000 0.00000 0.00001 0.00001 -1.04508 D39 1.04476 0.00000 0.00000 0.00000 0.00000 1.04476 D40 1.01020 0.00000 0.00000 0.00001 0.00001 1.01021 D41 3.10686 0.00000 0.00000 0.00001 0.00001 3.10687 D42 -1.08648 0.00000 0.00000 0.00001 0.00001 -1.08647 D43 -1.01017 -0.00000 0.00000 -0.00001 -0.00001 -1.01018 D44 1.08648 -0.00000 0.00000 -0.00001 -0.00001 1.08647 D45 -3.10686 -0.00000 0.00000 -0.00001 -0.00001 -3.10687 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy= 2.828518D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5476 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,13) 1.097 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R15 R(5,10) 1.096 -DE/DX = 0.0 ! ! R16 R(5,11) 1.096 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.551 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.0893 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1389 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6858 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6957 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6579 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9244 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.0203 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3064 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9421 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.6776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.839 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.0484 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.4059 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.8171 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7432 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.6571 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.7678 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.1653 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.1941 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2519 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2399 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9254 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.3244 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1726 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1823 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4509 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4601 -DE/DX = 0.0 ! ! A30 A(10,5,11) 105.9879 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4894 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1812 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1808 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6468 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6483 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5024 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.1229 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -56.9969 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8599 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -58.9647 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 63.1613 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0181 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.6725 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -177.2015 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.3447 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.8618 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -118.6838 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -3.0164 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -3.0525 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 119.4019 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -124.9307 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -118.6278 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 3.8267 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 119.494 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1674 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -56.859 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 58.5183 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.7038 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) -179.9878 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.6105 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -56.9234 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 65.385 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -179.2376 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.9437 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.6779 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.7716 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.7956 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -179.9385 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.4891 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.6547 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.6112 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9394 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 179.9913 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8792 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8601 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.8804 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0099 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2508 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.8786 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.251 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058503 -0.028550 -0.041290 2 6 0 -0.004658 -0.027395 1.488298 3 6 0 1.433330 0.011945 2.059053 4 6 0 1.725575 1.247238 2.916219 5 6 0 3.153796 1.294527 3.463060 6 6 0 3.434134 2.531172 4.318419 7 1 0 4.460594 2.534509 4.692943 8 1 0 3.287761 3.450359 3.744109 9 1 0 2.765596 2.573507 5.182947 10 1 0 3.342930 0.391271 4.054327 11 1 0 3.861012 1.261262 2.626451 12 1 0 1.535178 2.150544 2.323061 13 1 0 1.016879 1.281579 3.752801 14 1 0 1.624832 -0.885538 2.656131 15 1 0 2.153627 -0.022524 1.233936 16 1 0 -0.566439 0.834544 1.862732 17 1 0 -0.531223 -0.909320 1.864187 18 1 0 -1.088522 -0.041172 -0.406765 19 1 0 0.429338 0.859779 -0.452988 20 1 0 0.451107 -0.904069 -0.453187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530536 0.000000 3 C 2.576557 1.547617 0.000000 4 C 3.682042 2.580185 1.531695 0.000000 5 C 4.934559 3.952594 2.564421 1.530061 0.000000 6 C 6.144734 5.136257 3.931215 2.556134 1.529548 7 H 7.028832 6.063957 4.739729 3.506300 2.181258 8 H 6.134292 5.293721 4.254529 2.824813 2.178198 9 H 6.483741 5.299946 4.253851 2.824657 2.178187 10 H 5.340419 4.238647 2.787755 2.154949 1.096010 11 H 4.913558 4.230772 2.788615 2.155053 1.095982 12 H 3.588653 2.794878 2.157239 1.097291 2.156916 13 H 4.155480 2.808011 2.157356 1.096950 2.156509 14 H 3.293042 2.180707 1.094829 2.150937 2.782364 15 H 2.553382 2.173228 1.095826 2.150721 2.775600 16 H 2.151332 1.094869 2.171241 2.556067 4.075878 17 H 2.151758 1.093780 2.178571 3.294033 4.581779 18 H 1.093010 2.183167 3.527438 4.541076 5.895499 19 H 1.093898 2.178078 2.834991 3.630690 4.790314 20 H 1.093569 2.178450 2.848718 4.195866 5.241694 6 7 8 9 10 6 C 0.000000 7 H 1.092657 0.000000 8 H 1.093692 1.764824 0.000000 9 H 1.093684 1.764835 1.764025 0.000000 10 H 2.158063 2.500094 3.075271 2.523737 0.000000 11 H 2.158158 2.500209 2.523869 3.075320 1.750464 12 H 2.780713 3.784419 2.603928 3.141938 3.059459 13 H 2.779303 3.783236 3.140157 2.602385 2.508800 14 H 4.208406 4.887419 4.769594 4.432960 2.556766 15 H 4.204175 4.881111 4.432622 4.765351 3.088733 16 H 4.991345 6.014236 5.023637 5.015006 4.503636 17 H 5.795195 6.691790 6.093073 5.832090 4.636519 18 H 7.028423 7.964537 6.969390 7.275690 6.302866 19 H 5.881213 6.748063 5.700641 6.337092 5.387430 20 H 6.592993 7.374447 6.680190 7.015441 5.509830 11 12 13 14 15 11 H 0.000000 12 H 2.508460 0.000000 13 H 3.059113 1.751540 0.000000 14 H 3.100021 3.055613 2.503735 0.000000 15 H 2.549974 2.508166 3.055743 1.745582 0.000000 16 H 4.513056 2.522014 2.505813 2.896521 2.920395 17 H 4.958246 3.720665 3.280781 2.297023 2.896902 18 H 5.949338 4.374857 4.846068 4.178107 3.633701 19 H 4.628230 3.255059 4.267527 3.760580 2.568530 20 H 5.079398 4.267719 4.773625 3.323528 2.553837 16 17 18 19 20 16 H 0.000000 17 H 1.744220 0.000000 18 H 2.487984 2.494291 0.000000 19 H 2.520867 3.069477 1.765715 0.000000 20 H 3.069471 2.516987 1.765561 1.763982 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998830 -0.218097 -0.551288 2 6 0 1.955069 -0.148017 0.565938 3 6 0 0.664213 0.604879 0.163500 4 6 0 -0.600182 -0.257433 0.225241 5 6 0 -1.872477 0.482863 -0.192268 6 6 0 -3.128811 -0.387019 -0.125568 7 1 0 -4.018196 0.170387 -0.429201 8 1 0 -3.042414 -1.257028 -0.782669 9 1 0 -3.299830 -0.757034 0.889314 10 1 0 -2.003418 1.362802 0.447888 11 1 0 -1.747823 0.866714 -1.211236 12 1 0 -0.467226 -1.138144 -0.415633 13 1 0 -0.724345 -0.642987 1.244668 14 1 0 0.525546 1.481376 0.804730 15 1 0 0.773618 0.997072 -0.853873 16 1 0 1.698451 -1.166071 0.876505 17 1 0 2.404161 0.324568 1.444194 18 1 0 3.888342 -0.769325 -0.235715 19 1 0 2.594872 -0.717821 -1.436560 20 1 0 3.318419 0.782434 -0.855744 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2843627 1.1717053 1.1651782 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.16195 -10.16180 -10.16034 -10.15964 -10.15562 Alpha occ. eigenvalues -- -10.15545 -0.80573 -0.76765 -0.70967 -0.64069 Alpha occ. eigenvalues -- -0.58534 -0.57520 -0.47544 -0.45061 -0.43647 Alpha occ. eigenvalues -- -0.41899 -0.40923 -0.38396 -0.37401 -0.36203 Alpha occ. eigenvalues -- -0.34091 -0.33417 -0.32625 -0.31732 -0.31098 Alpha virt. eigenvalues -- 0.00689 0.01521 0.02260 0.02633 0.03758 Alpha virt. eigenvalues -- 0.04817 0.04904 0.06157 0.06495 0.06705 Alpha virt. eigenvalues -- 0.07692 0.07909 0.08952 0.09447 0.09794 Alpha virt. eigenvalues -- 0.11751 0.11880 0.12552 0.13333 0.15549 Alpha virt. eigenvalues -- 0.16454 0.16851 0.17368 0.17865 0.18337 Alpha virt. eigenvalues -- 0.18865 0.19685 0.20093 0.21449 0.21985 Alpha virt. eigenvalues -- 0.22497 0.22975 0.23412 0.24338 0.25014 Alpha virt. eigenvalues -- 0.25647 0.27005 0.27895 0.28376 0.29355 Alpha virt. eigenvalues -- 0.29521 0.31318 0.33436 0.39502 0.40142 Alpha virt. eigenvalues -- 0.41475 0.41844 0.42857 0.44208 0.46615 Alpha virt. eigenvalues -- 0.47438 0.49339 0.50869 0.51635 0.53239 Alpha virt. eigenvalues -- 0.53621 0.55539 0.56377 0.57045 0.58823 Alpha virt. eigenvalues -- 0.59485 0.61061 0.62317 0.62787 0.62935 Alpha virt. eigenvalues -- 0.63863 0.65165 0.65827 0.66875 0.67430 Alpha virt. eigenvalues -- 0.69662 0.70120 0.71993 0.73494 0.73562 Alpha virt. eigenvalues -- 0.74459 0.74930 0.77387 0.84479 0.86381 Alpha virt. eigenvalues -- 0.87497 0.88256 0.89536 0.90491 0.92485 Alpha virt. eigenvalues -- 0.94812 0.97518 0.98795 1.00800 1.03530 Alpha virt. eigenvalues -- 1.05357 1.06537 1.08748 1.13242 1.14785 Alpha virt. eigenvalues -- 1.18986 1.21952 1.22687 1.22998 1.24954 Alpha virt. eigenvalues -- 1.26429 1.27228 1.31043 1.32788 1.33931 Alpha virt. eigenvalues -- 1.37800 1.39940 1.41645 1.43482 1.47306 Alpha virt. eigenvalues -- 1.47693 1.48546 1.53428 1.66586 1.70407 Alpha virt. eigenvalues -- 1.71688 1.72331 1.74188 1.74974 1.77917 Alpha virt. eigenvalues -- 1.80722 1.84743 1.87430 1.91089 1.95857 Alpha virt. eigenvalues -- 1.97669 2.02824 2.03234 2.09012 2.13711 Alpha virt. eigenvalues -- 2.14829 2.17166 2.17608 2.19696 2.22911 Alpha virt. eigenvalues -- 2.24204 2.27450 2.28080 2.31553 2.32381 Alpha virt. eigenvalues -- 2.34030 2.34570 2.35398 2.37372 2.39043 Alpha virt. eigenvalues -- 2.40759 2.43545 2.44498 2.46156 2.48370 Alpha virt. eigenvalues -- 2.49340 2.51870 2.58423 2.64721 2.66058 Alpha virt. eigenvalues -- 2.67459 2.68999 2.69339 2.71634 2.74092 Alpha virt. eigenvalues -- 2.76473 2.80303 2.82569 2.82844 2.85786 Alpha virt. eigenvalues -- 2.90775 2.92668 2.99476 3.00944 3.17951 Alpha virt. eigenvalues -- 3.21949 3.23042 3.25200 3.25566 3.26473 Alpha virt. eigenvalues -- 3.27783 3.32548 3.34324 3.36308 3.37662 Alpha virt. eigenvalues -- 3.39003 3.41006 3.41854 3.44187 3.47503 Alpha virt. eigenvalues -- 3.50769 3.53042 3.55336 3.56845 3.58821 Alpha virt. eigenvalues -- 3.59399 3.61493 3.62845 3.63689 3.64775 Alpha virt. eigenvalues -- 3.65548 3.67232 3.69224 3.78808 3.87246 Alpha virt. eigenvalues -- 3.91768 3.99003 4.19954 4.22431 4.22717 Alpha virt. eigenvalues -- 4.23303 4.24765 4.25010 4.27206 4.31426 Alpha virt. eigenvalues -- 4.38146 4.42382 4.51217 4.55799 4.61138 Alpha virt. eigenvalues -- 23.87699 23.89756 23.96505 24.01683 24.03175 Alpha virt. eigenvalues -- 24.07881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070609 0.223860 -0.048259 0.027245 -0.005960 0.001366 2 C 0.223860 5.170034 0.131973 0.063985 -0.036057 -0.014169 3 C -0.048259 0.131973 5.366485 -0.050700 0.163214 -0.078326 4 C 0.027245 0.063985 -0.050700 5.295746 0.040108 0.059968 5 C -0.005960 -0.036057 0.163214 0.040108 5.203246 0.115178 6 C 0.001366 -0.014169 -0.078326 0.059968 0.115178 5.249285 7 H -0.000076 0.000418 0.000482 0.024168 -0.045950 0.399135 8 H 0.000372 -0.000988 -0.003234 -0.014570 -0.046966 0.434116 9 H -0.000027 0.000154 0.001873 -0.019369 -0.040235 0.426460 10 H 0.000981 -0.002047 -0.015830 -0.051557 0.436508 -0.033248 11 H 0.000355 -0.004621 -0.009118 -0.061640 0.440057 -0.030065 12 H 0.003424 -0.001074 -0.059622 0.447624 -0.055343 -0.005490 13 H 0.002495 -0.026899 -0.058951 0.462765 -0.051821 0.001351 14 H 0.007634 -0.015335 0.439331 -0.083158 -0.006881 -0.002667 15 H -0.000410 -0.097291 0.466379 -0.047077 -0.003219 0.002449 16 H -0.032710 0.434745 -0.064881 -0.014680 0.004933 -0.000516 17 H -0.046275 0.419832 -0.038387 0.010783 -0.000879 0.000376 18 H 0.404189 -0.052006 0.030038 -0.003905 0.000478 -0.000021 19 H 0.425760 -0.047042 -0.013647 0.006358 -0.000526 0.000123 20 H 0.437261 -0.048859 -0.016926 -0.001197 0.000277 -0.000011 7 8 9 10 11 12 1 C -0.000076 0.000372 -0.000027 0.000981 0.000355 0.003424 2 C 0.000418 -0.000988 0.000154 -0.002047 -0.004621 -0.001074 3 C 0.000482 -0.003234 0.001873 -0.015830 -0.009118 -0.059622 4 C 0.024168 -0.014570 -0.019369 -0.051557 -0.061640 0.447624 5 C -0.045950 -0.046966 -0.040235 0.436508 0.440057 -0.055343 6 C 0.399135 0.434116 0.426460 -0.033248 -0.030065 -0.005490 7 H 0.579150 -0.029811 -0.030019 -0.005171 -0.005284 -0.000219 8 H -0.029811 0.580060 -0.036159 0.008164 -0.007660 0.004035 9 H -0.030019 -0.036159 0.580600 -0.007672 0.008179 -0.000285 10 H -0.005171 0.008164 -0.007672 0.614162 -0.046337 0.009166 11 H -0.005284 -0.007660 0.008179 -0.046337 0.613904 -0.008865 12 H -0.000219 0.004035 -0.000285 0.009166 -0.008865 0.613776 13 H -0.000203 -0.000297 0.003961 -0.009016 0.009079 -0.047749 14 H -0.000006 0.000008 0.000043 0.004807 -0.000575 0.009312 15 H -0.000012 0.000072 -0.000006 -0.000416 0.004600 -0.008795 16 H 0.000003 0.000014 -0.000004 0.000070 0.000036 0.002236 17 H -0.000001 0.000002 -0.000001 0.000015 -0.000002 -0.000132 18 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000111 19 H -0.000000 0.000001 -0.000000 0.000001 -0.000006 0.000304 20 H 0.000000 0.000000 -0.000000 0.000002 -0.000007 0.000031 13 14 15 16 17 18 1 C 0.002495 0.007634 -0.000410 -0.032710 -0.046275 0.404189 2 C -0.026899 -0.015335 -0.097291 0.434745 0.419832 -0.052006 3 C -0.058951 0.439331 0.466379 -0.064881 -0.038387 0.030038 4 C 0.462765 -0.083158 -0.047077 -0.014680 0.010783 -0.003905 5 C -0.051821 -0.006881 -0.003219 0.004933 -0.000879 0.000478 6 C 0.001351 -0.002667 0.002449 -0.000516 0.000376 -0.000021 7 H -0.000203 -0.000006 -0.000012 0.000003 -0.000001 0.000000 8 H -0.000297 0.000008 0.000072 0.000014 0.000002 0.000000 9 H 0.003961 0.000043 -0.000006 -0.000004 -0.000001 -0.000000 10 H -0.009016 0.004807 -0.000416 0.000070 0.000015 -0.000000 11 H 0.009079 -0.000575 0.004600 0.000036 -0.000002 -0.000000 12 H -0.047749 0.009312 -0.008795 0.002236 -0.000132 -0.000111 13 H 0.611110 -0.008526 0.009171 0.002573 0.000660 0.000025 14 H -0.008526 0.617318 -0.044819 0.005107 -0.016150 -0.000490 15 H 0.009171 -0.044819 0.612032 0.005443 0.005275 0.000442 16 H 0.002573 0.005107 0.005443 0.613939 -0.042754 -0.005265 17 H 0.000660 -0.016150 0.005275 -0.042754 0.619741 -0.004698 18 H 0.000025 -0.000490 0.000442 -0.005265 -0.004698 0.580033 19 H 0.000016 -0.000141 0.001349 -0.007450 0.008279 -0.030018 20 H -0.000010 0.000566 0.002217 0.008172 -0.007255 -0.029801 19 20 1 C 0.425760 0.437261 2 C -0.047042 -0.048859 3 C -0.013647 -0.016926 4 C 0.006358 -0.001197 5 C -0.000526 0.000277 6 C 0.000123 -0.000011 7 H -0.000000 0.000000 8 H 0.000001 0.000000 9 H -0.000000 -0.000000 10 H 0.000001 0.000002 11 H -0.000006 -0.000007 12 H 0.000304 0.000031 13 H 0.000016 -0.000010 14 H -0.000141 0.000566 15 H 0.001349 0.002217 16 H -0.007450 0.008172 17 H 0.008279 -0.007255 18 H -0.030018 -0.029801 19 H 0.580978 -0.035199 20 H -0.035199 0.575996 Mulliken charges: 1 1 C -0.471832 2 C -0.098613 3 C -0.141896 4 C -0.090896 5 C -0.110163 6 C -0.525293 7 H 0.113395 8 H 0.112842 9 H 0.112506 10 H 0.097419 11 H 0.097969 12 H 0.097778 13 H 0.100267 14 H 0.094621 15 H 0.092619 16 H 0.090990 17 H 0.091571 18 H 0.111111 19 H 0.110862 20 H 0.114743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135116 2 C 0.083947 3 C 0.045344 4 C 0.107149 5 C 0.085225 6 C -0.186549 Electronic spatial extent (au): = 1104.7735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0024 Y= 0.0519 Z= 0.0573 Tot= 0.0774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3487 YY= -42.5134 ZZ= -42.0086 XY= -0.2099 XZ= 0.2843 YZ= 0.3409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7251 YY= 0.1102 ZZ= 0.6149 XY= -0.2099 XZ= 0.2843 YZ= 0.3409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0449 YYY= 0.0508 ZZZ= 0.4663 XYY= 0.8724 XXY= 1.9347 XXZ= 1.7437 XZZ= -1.2138 YZZ= 0.2587 YYZ= 0.1248 XYZ= -0.0504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1328.9783 YYYY= -140.7995 ZZZZ= -128.9128 XXXY= -10.0887 XXXZ= 9.4643 YYYX= -0.0390 YYYZ= 2.2483 ZZZX= 0.4413 ZZZY= 0.9226 XXYY= -241.1921 XXZZ= -242.1013 YYZZ= -43.0638 XXYZ= -1.4937 YYXZ= 0.4990 ZZXY= 1.5445 N-N= 2.443672546111D+02 E-N=-1.036958797024D+03 KE= 2.359204816130D+02 B after Tr= -0.002378 -0.000814 0.001143 Rot= 1.000000 0.000301 -0.000075 0.000284 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53053644 B2=1.547617 B3=1.53169549 B4=1.53006105 B5=1.52954784 B6=1.09265725 B7=1.09369195 B8=1.093684 B9=1.09601021 B10=1.09598163 B11=1.09729141 B12=1.09695042 B13=1.09482909 B14=1.09582573 B15=1.09486857 B16=1.09377978 B17=1.09301036 B18=1.09389809 B19=1.09356918 A1=113.65790214 A2=113.83903813 A3=113.76783384 A4=113.32435161 A5=111.48938439 A6=111.18119271 A7=111.18081519 A8=109.17260806 A9=109.18233532 A10=109.16533024 A11=109.19414453 A12=110.04841433 A13=109.40591886 A14=108.92442957 A15=109.02026223 A16=111.5509875 A17=111.0893424 A18=111.13893188 D1=118.86178929 D2=-179.16742948 D3=-179.94372904 D4=179.99129816 D5=-59.87916626 D6=59.86010006 D7=-57.67785858 D8=57.77156129 D9=-56.85902444 D10=58.51830605 D11=-118.68376773 D12=-3.01639065 D13=122.12602099 D14=-123.01716633 D15=-179.12294599 D16=-58.96472445 D17=60.67250027 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\09-Mar-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C6H1 4 n-hexane eclipsed conformer\\0,1\C,-0.0585027794,-0.0285504534,-0.04 129022\C,-0.004657944,-0.0273953746,1.4882983536\C,1.4333301818,0.0119 446545,2.0590530238\C,1.7255752134,1.2472384089,2.9162188571\C,3.15379 60746,1.2945270641,3.463060489\C,3.4341340412,2.5311715904,4.318418618 2\H,4.4605941289,2.5345087231,4.6929428847\H,3.2877612023,3.4503587728 ,3.7441085921\H,2.7655964595,2.5735065439,5.1829473632\H,3.3429296286, 0.3912713649,4.0543269502\H,3.8610117828,1.2612624249,2.6264511809\H,1 .5351779465,2.1505442403,2.323061295\H,1.0168788216,1.2815789238,3.752 8014126\H,1.6248324353,-0.8855382966,2.6561308855\H,2.1536273588,-0.02 25240549,1.233936119\H,-0.5664387863,0.8345436585,1.8627320297\H,-0.53 12227212,-0.9093202208,1.8641870401\H,-1.0885224466,-0.0411717276,-0.4 067650331\H,0.4293383285,0.8597788846,-0.4529880084\H,0.4511067106,-0. 904068842,-0.4531873887\\Version=ES64L-G16RevC.01\State=1-A\HF=-237.15 45014\RMSD=2.295e-09\RMSF=1.637e-06\Dipole=-0.0024904,-0.0252126,0.016 8712\Quadrupole=0.0612545,0.1092271,-0.1704816,0.0330691,-0.2799703,-0 .5334876\PG=C01 [X(C6H14)]\\@ The archive entry for this job was punched. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 22 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 22 minutes 59.3 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:54:50 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.chk" --------------------------------- C6H14 n-hexane eclipsed conformer --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0585027794,-0.0285504534,-0.04129022 C,0,-0.004657944,-0.0273953746,1.4882983536 C,0,1.4333301818,0.0119446545,2.0590530238 C,0,1.7255752134,1.2472384089,2.9162188571 C,0,3.1537960746,1.2945270641,3.463060489 C,0,3.4341340412,2.5311715904,4.3184186182 H,0,4.4605941289,2.5345087231,4.6929428847 H,0,3.2877612023,3.4503587728,3.7441085921 H,0,2.7655964595,2.5735065439,5.1829473632 H,0,3.3429296286,0.3912713649,4.0543269502 H,0,3.8610117828,1.2612624249,2.6264511809 H,0,1.5351779465,2.1505442403,2.323061295 H,0,1.0168788216,1.2815789238,3.7528014126 H,0,1.6248324353,-0.8855382966,2.6561308855 H,0,2.1536273588,-0.0225240549,1.233936119 H,0,-0.5664387863,0.8345436585,1.8627320297 H,0,-0.5312227212,-0.9093202208,1.8641870401 H,0,-1.0885224466,-0.0411717276,-0.4067650331 H,0,0.4293383285,0.8597788846,-0.4529880084 H,0,0.4511067106,-0.904068842,-0.4531873887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5476 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5317 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0958 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.097 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5295 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.096 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.096 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.551 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.0893 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.1389 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.6858 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.6957 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.4921 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6579 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.9244 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.0203 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.3064 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.9421 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.6776 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.839 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.0484 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.4059 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 108.8171 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.7432 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 105.6571 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.7678 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.1653 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.1941 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.2519 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.2399 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9254 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.3244 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 109.1726 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.1823 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 109.4509 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.4601 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 105.9879 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.4894 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.1812 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.1808 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.6468 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.6483 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.5024 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.1229 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -56.9969 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 57.8599 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -58.9647 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 63.1613 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 178.0181 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 60.6725 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -177.2015 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -62.3447 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 118.8618 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -118.6838 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -3.0164 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) -3.0525 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) 119.4019 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -124.9307 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -118.6278 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 3.8267 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) 119.494 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -179.1674 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -56.859 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 58.5183 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 57.7038 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) -179.9878 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) -64.6105 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -56.9234 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,12) 65.385 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) -179.2376 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -179.9437 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -57.6779 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 57.7716 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 57.7956 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) -179.9385 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -64.4891 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,6) -57.6547 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,10) 64.6112 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,11) -179.9394 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) 179.9913 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,8) -59.8792 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 59.8601 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 57.8804 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,8) 178.0099 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,9) -62.2508 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,7) -57.8786 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,8) 62.251 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,9) -178.0098 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058503 -0.028550 -0.041290 2 6 0 -0.004658 -0.027395 1.488298 3 6 0 1.433330 0.011945 2.059053 4 6 0 1.725575 1.247238 2.916219 5 6 0 3.153796 1.294527 3.463060 6 6 0 3.434134 2.531172 4.318419 7 1 0 4.460594 2.534509 4.692943 8 1 0 3.287761 3.450359 3.744109 9 1 0 2.765596 2.573507 5.182947 10 1 0 3.342930 0.391271 4.054327 11 1 0 3.861012 1.261262 2.626451 12 1 0 1.535178 2.150544 2.323061 13 1 0 1.016879 1.281579 3.752801 14 1 0 1.624832 -0.885538 2.656131 15 1 0 2.153627 -0.022524 1.233936 16 1 0 -0.566439 0.834544 1.862732 17 1 0 -0.531223 -0.909320 1.864187 18 1 0 -1.088522 -0.041172 -0.406765 19 1 0 0.429338 0.859779 -0.452988 20 1 0 0.451107 -0.904069 -0.453187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530536 0.000000 3 C 2.576557 1.547617 0.000000 4 C 3.682042 2.580185 1.531695 0.000000 5 C 4.934559 3.952594 2.564421 1.530061 0.000000 6 C 6.144734 5.136257 3.931215 2.556134 1.529548 7 H 7.028832 6.063957 4.739729 3.506300 2.181258 8 H 6.134292 5.293721 4.254529 2.824813 2.178198 9 H 6.483741 5.299946 4.253851 2.824657 2.178187 10 H 5.340419 4.238647 2.787755 2.154949 1.096010 11 H 4.913558 4.230772 2.788615 2.155053 1.095982 12 H 3.588653 2.794878 2.157239 1.097291 2.156916 13 H 4.155480 2.808011 2.157356 1.096950 2.156509 14 H 3.293042 2.180707 1.094829 2.150937 2.782364 15 H 2.553382 2.173228 1.095826 2.150721 2.775600 16 H 2.151332 1.094869 2.171241 2.556067 4.075878 17 H 2.151758 1.093780 2.178571 3.294033 4.581779 18 H 1.093010 2.183167 3.527438 4.541076 5.895499 19 H 1.093898 2.178078 2.834991 3.630690 4.790314 20 H 1.093569 2.178450 2.848718 4.195866 5.241694 6 7 8 9 10 6 C 0.000000 7 H 1.092657 0.000000 8 H 1.093692 1.764824 0.000000 9 H 1.093684 1.764835 1.764025 0.000000 10 H 2.158063 2.500094 3.075271 2.523737 0.000000 11 H 2.158158 2.500209 2.523869 3.075320 1.750464 12 H 2.780713 3.784419 2.603928 3.141938 3.059459 13 H 2.779303 3.783236 3.140157 2.602385 2.508800 14 H 4.208406 4.887419 4.769594 4.432960 2.556766 15 H 4.204175 4.881111 4.432622 4.765351 3.088733 16 H 4.991345 6.014236 5.023637 5.015006 4.503636 17 H 5.795195 6.691790 6.093073 5.832090 4.636519 18 H 7.028423 7.964537 6.969390 7.275690 6.302866 19 H 5.881213 6.748063 5.700641 6.337092 5.387430 20 H 6.592993 7.374447 6.680190 7.015441 5.509830 11 12 13 14 15 11 H 0.000000 12 H 2.508460 0.000000 13 H 3.059113 1.751540 0.000000 14 H 3.100021 3.055613 2.503735 0.000000 15 H 2.549974 2.508166 3.055743 1.745582 0.000000 16 H 4.513056 2.522014 2.505813 2.896521 2.920395 17 H 4.958246 3.720665 3.280781 2.297023 2.896902 18 H 5.949338 4.374857 4.846068 4.178107 3.633701 19 H 4.628230 3.255059 4.267527 3.760580 2.568530 20 H 5.079398 4.267719 4.773625 3.323528 2.553837 16 17 18 19 20 16 H 0.000000 17 H 1.744220 0.000000 18 H 2.487984 2.494291 0.000000 19 H 2.520867 3.069477 1.765715 0.000000 20 H 3.069471 2.516987 1.765561 1.763982 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998830 -0.218097 -0.551288 2 6 0 1.955069 -0.148017 0.565938 3 6 0 0.664213 0.604879 0.163500 4 6 0 -0.600182 -0.257433 0.225241 5 6 0 -1.872477 0.482863 -0.192268 6 6 0 -3.128811 -0.387019 -0.125568 7 1 0 -4.018196 0.170387 -0.429201 8 1 0 -3.042414 -1.257028 -0.782669 9 1 0 -3.299830 -0.757034 0.889314 10 1 0 -2.003418 1.362802 0.447888 11 1 0 -1.747823 0.866714 -1.211236 12 1 0 -0.467226 -1.138144 -0.415633 13 1 0 -0.724345 -0.642987 1.244668 14 1 0 0.525546 1.481376 0.804730 15 1 0 0.773618 0.997072 -0.853873 16 1 0 1.698451 -1.166071 0.876505 17 1 0 2.404161 0.324568 1.444194 18 1 0 3.888342 -0.769325 -0.235715 19 1 0 2.594872 -0.717821 -1.436560 20 1 0 3.318419 0.782434 -0.855744 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2843627 1.1717053 1.1651782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3672546111 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 246 RedAO= T EigKep= 1.37D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236689/Gau-2754066.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) = -237.154501398 A.U. after 1 cycles NFock= 1 Conv=0.87D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 246 NBasis= 246 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 246 NOA= 25 NOB= 25 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.61426723D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.77D-15 1.59D-09 XBig12= 4.63D+01 1.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.77D-15 1.59D-09 XBig12= 2.65D+00 3.33D-01. 60 vectors produced by pass 2 Test12= 8.77D-15 1.59D-09 XBig12= 3.99D-02 2.18D-02. 60 vectors produced by pass 3 Test12= 8.77D-15 1.59D-09 XBig12= 8.86D-05 1.04D-03. 60 vectors produced by pass 4 Test12= 8.77D-15 1.59D-09 XBig12= 8.98D-08 3.62D-05. 23 vectors produced by pass 5 Test12= 8.77D-15 1.59D-09 XBig12= 7.31D-11 9.57D-07. 4 vectors produced by pass 6 Test12= 8.77D-15 1.59D-09 XBig12= 5.87D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 327 with 63 vectors. Isotropic polarizability for W= 0.000000 75.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.16195 -10.16180 -10.16034 -10.15964 -10.15562 Alpha occ. eigenvalues -- -10.15545 -0.80573 -0.76765 -0.70967 -0.64069 Alpha occ. eigenvalues -- -0.58534 -0.57520 -0.47544 -0.45061 -0.43647 Alpha occ. eigenvalues -- -0.41899 -0.40923 -0.38396 -0.37401 -0.36203 Alpha occ. eigenvalues -- -0.34091 -0.33417 -0.32625 -0.31732 -0.31098 Alpha virt. eigenvalues -- 0.00689 0.01521 0.02260 0.02633 0.03758 Alpha virt. eigenvalues -- 0.04817 0.04904 0.06157 0.06495 0.06705 Alpha virt. eigenvalues -- 0.07692 0.07909 0.08952 0.09447 0.09794 Alpha virt. eigenvalues -- 0.11751 0.11880 0.12552 0.13333 0.15549 Alpha virt. eigenvalues -- 0.16454 0.16851 0.17368 0.17865 0.18337 Alpha virt. eigenvalues -- 0.18865 0.19685 0.20093 0.21449 0.21985 Alpha virt. eigenvalues -- 0.22497 0.22975 0.23412 0.24338 0.25014 Alpha virt. eigenvalues -- 0.25647 0.27005 0.27895 0.28376 0.29355 Alpha virt. eigenvalues -- 0.29521 0.31318 0.33436 0.39502 0.40142 Alpha virt. eigenvalues -- 0.41475 0.41844 0.42857 0.44208 0.46615 Alpha virt. eigenvalues -- 0.47438 0.49339 0.50869 0.51635 0.53239 Alpha virt. eigenvalues -- 0.53621 0.55539 0.56377 0.57045 0.58823 Alpha virt. eigenvalues -- 0.59485 0.61061 0.62317 0.62787 0.62935 Alpha virt. eigenvalues -- 0.63863 0.65165 0.65827 0.66875 0.67430 Alpha virt. eigenvalues -- 0.69662 0.70120 0.71993 0.73494 0.73562 Alpha virt. eigenvalues -- 0.74459 0.74930 0.77387 0.84479 0.86381 Alpha virt. eigenvalues -- 0.87497 0.88256 0.89536 0.90491 0.92485 Alpha virt. eigenvalues -- 0.94812 0.97518 0.98795 1.00800 1.03530 Alpha virt. eigenvalues -- 1.05357 1.06537 1.08748 1.13242 1.14785 Alpha virt. eigenvalues -- 1.18986 1.21952 1.22687 1.22998 1.24954 Alpha virt. eigenvalues -- 1.26429 1.27228 1.31043 1.32788 1.33931 Alpha virt. eigenvalues -- 1.37800 1.39940 1.41645 1.43482 1.47306 Alpha virt. eigenvalues -- 1.47693 1.48546 1.53428 1.66586 1.70407 Alpha virt. eigenvalues -- 1.71688 1.72331 1.74188 1.74974 1.77917 Alpha virt. eigenvalues -- 1.80722 1.84743 1.87430 1.91089 1.95857 Alpha virt. eigenvalues -- 1.97669 2.02824 2.03234 2.09012 2.13711 Alpha virt. eigenvalues -- 2.14829 2.17166 2.17608 2.19696 2.22911 Alpha virt. eigenvalues -- 2.24204 2.27450 2.28080 2.31553 2.32381 Alpha virt. eigenvalues -- 2.34030 2.34570 2.35398 2.37372 2.39043 Alpha virt. eigenvalues -- 2.40759 2.43545 2.44498 2.46156 2.48370 Alpha virt. eigenvalues -- 2.49340 2.51870 2.58423 2.64721 2.66058 Alpha virt. eigenvalues -- 2.67459 2.68999 2.69339 2.71634 2.74092 Alpha virt. eigenvalues -- 2.76473 2.80303 2.82569 2.82844 2.85786 Alpha virt. eigenvalues -- 2.90775 2.92668 2.99476 3.00944 3.17951 Alpha virt. eigenvalues -- 3.21949 3.23042 3.25200 3.25566 3.26473 Alpha virt. eigenvalues -- 3.27783 3.32548 3.34324 3.36308 3.37662 Alpha virt. eigenvalues -- 3.39003 3.41006 3.41854 3.44187 3.47503 Alpha virt. eigenvalues -- 3.50769 3.53042 3.55336 3.56845 3.58821 Alpha virt. eigenvalues -- 3.59399 3.61493 3.62845 3.63689 3.64775 Alpha virt. eigenvalues -- 3.65548 3.67232 3.69224 3.78808 3.87246 Alpha virt. eigenvalues -- 3.91768 3.99003 4.19954 4.22431 4.22717 Alpha virt. eigenvalues -- 4.23303 4.24765 4.25010 4.27206 4.31426 Alpha virt. eigenvalues -- 4.38146 4.42382 4.51217 4.55799 4.61138 Alpha virt. eigenvalues -- 23.87699 23.89756 23.96505 24.01683 24.03175 Alpha virt. eigenvalues -- 24.07881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070609 0.223860 -0.048259 0.027245 -0.005960 0.001366 2 C 0.223860 5.170034 0.131973 0.063985 -0.036057 -0.014169 3 C -0.048259 0.131973 5.366485 -0.050700 0.163214 -0.078326 4 C 0.027245 0.063985 -0.050700 5.295746 0.040108 0.059968 5 C -0.005960 -0.036057 0.163214 0.040108 5.203246 0.115178 6 C 0.001366 -0.014169 -0.078326 0.059968 0.115178 5.249284 7 H -0.000076 0.000418 0.000482 0.024168 -0.045950 0.399135 8 H 0.000372 -0.000988 -0.003234 -0.014570 -0.046966 0.434116 9 H -0.000027 0.000154 0.001873 -0.019369 -0.040235 0.426460 10 H 0.000981 -0.002047 -0.015830 -0.051557 0.436508 -0.033248 11 H 0.000355 -0.004621 -0.009118 -0.061640 0.440057 -0.030065 12 H 0.003424 -0.001074 -0.059622 0.447624 -0.055343 -0.005490 13 H 0.002495 -0.026899 -0.058951 0.462765 -0.051821 0.001351 14 H 0.007634 -0.015335 0.439331 -0.083158 -0.006881 -0.002667 15 H -0.000410 -0.097291 0.466379 -0.047077 -0.003219 0.002449 16 H -0.032710 0.434745 -0.064881 -0.014680 0.004933 -0.000516 17 H -0.046275 0.419832 -0.038387 0.010783 -0.000879 0.000376 18 H 0.404189 -0.052006 0.030038 -0.003905 0.000478 -0.000021 19 H 0.425760 -0.047042 -0.013647 0.006358 -0.000526 0.000123 20 H 0.437261 -0.048859 -0.016926 -0.001197 0.000277 -0.000011 7 8 9 10 11 12 1 C -0.000076 0.000372 -0.000027 0.000981 0.000355 0.003424 2 C 0.000418 -0.000988 0.000154 -0.002047 -0.004621 -0.001074 3 C 0.000482 -0.003234 0.001873 -0.015830 -0.009118 -0.059622 4 C 0.024168 -0.014570 -0.019369 -0.051557 -0.061640 0.447624 5 C -0.045950 -0.046966 -0.040235 0.436508 0.440057 -0.055343 6 C 0.399135 0.434116 0.426460 -0.033248 -0.030065 -0.005490 7 H 0.579150 -0.029811 -0.030019 -0.005171 -0.005284 -0.000219 8 H -0.029811 0.580060 -0.036159 0.008164 -0.007660 0.004035 9 H -0.030019 -0.036159 0.580600 -0.007672 0.008179 -0.000285 10 H -0.005171 0.008164 -0.007672 0.614162 -0.046337 0.009166 11 H -0.005284 -0.007660 0.008179 -0.046337 0.613904 -0.008865 12 H -0.000219 0.004035 -0.000285 0.009166 -0.008865 0.613776 13 H -0.000203 -0.000297 0.003961 -0.009016 0.009079 -0.047749 14 H -0.000006 0.000008 0.000043 0.004807 -0.000575 0.009312 15 H -0.000012 0.000072 -0.000006 -0.000416 0.004600 -0.008795 16 H 0.000003 0.000014 -0.000004 0.000070 0.000036 0.002236 17 H -0.000001 0.000002 -0.000001 0.000015 -0.000002 -0.000132 18 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000111 19 H -0.000000 0.000001 -0.000000 0.000001 -0.000006 0.000304 20 H 0.000000 0.000000 -0.000000 0.000002 -0.000007 0.000031 13 14 15 16 17 18 1 C 0.002495 0.007634 -0.000410 -0.032710 -0.046275 0.404189 2 C -0.026899 -0.015335 -0.097291 0.434745 0.419832 -0.052006 3 C -0.058951 0.439331 0.466379 -0.064881 -0.038387 0.030038 4 C 0.462765 -0.083158 -0.047077 -0.014680 0.010783 -0.003905 5 C -0.051821 -0.006881 -0.003219 0.004933 -0.000879 0.000478 6 C 0.001351 -0.002667 0.002449 -0.000516 0.000376 -0.000021 7 H -0.000203 -0.000006 -0.000012 0.000003 -0.000001 0.000000 8 H -0.000297 0.000008 0.000072 0.000014 0.000002 0.000000 9 H 0.003961 0.000043 -0.000006 -0.000004 -0.000001 -0.000000 10 H -0.009016 0.004807 -0.000416 0.000070 0.000015 -0.000000 11 H 0.009079 -0.000575 0.004600 0.000036 -0.000002 -0.000000 12 H -0.047749 0.009312 -0.008795 0.002236 -0.000132 -0.000111 13 H 0.611110 -0.008526 0.009171 0.002573 0.000660 0.000025 14 H -0.008526 0.617318 -0.044819 0.005107 -0.016150 -0.000490 15 H 0.009171 -0.044819 0.612032 0.005443 0.005275 0.000442 16 H 0.002573 0.005107 0.005443 0.613939 -0.042754 -0.005265 17 H 0.000660 -0.016150 0.005275 -0.042754 0.619740 -0.004698 18 H 0.000025 -0.000490 0.000442 -0.005265 -0.004698 0.580033 19 H 0.000016 -0.000141 0.001349 -0.007450 0.008279 -0.030018 20 H -0.000010 0.000566 0.002217 0.008172 -0.007255 -0.029801 19 20 1 C 0.425760 0.437261 2 C -0.047042 -0.048859 3 C -0.013647 -0.016926 4 C 0.006358 -0.001197 5 C -0.000526 0.000277 6 C 0.000123 -0.000011 7 H -0.000000 0.000000 8 H 0.000001 0.000000 9 H -0.000000 -0.000000 10 H 0.000001 0.000002 11 H -0.000006 -0.000007 12 H 0.000304 0.000031 13 H 0.000016 -0.000010 14 H -0.000141 0.000566 15 H 0.001349 0.002217 16 H -0.007450 0.008172 17 H 0.008279 -0.007255 18 H -0.030018 -0.029801 19 H 0.580978 -0.035199 20 H -0.035199 0.575996 Mulliken charges: 1 1 C -0.471832 2 C -0.098613 3 C -0.141896 4 C -0.090896 5 C -0.110163 6 C -0.525292 7 H 0.113395 8 H 0.112842 9 H 0.112506 10 H 0.097419 11 H 0.097969 12 H 0.097778 13 H 0.100267 14 H 0.094621 15 H 0.092619 16 H 0.090990 17 H 0.091571 18 H 0.111111 19 H 0.110862 20 H 0.114743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135116 2 C 0.083947 3 C 0.045344 4 C 0.107149 5 C 0.085225 6 C -0.186549 APT charges: 1 1 C 0.078388 2 C 0.117675 3 C 0.094157 4 C 0.101706 5 C 0.119558 6 C 0.074709 7 H -0.038206 8 H -0.026758 9 H -0.026911 10 H -0.050878 11 H -0.050242 12 H -0.049986 13 H -0.050713 14 H -0.052398 15 H -0.045426 16 H -0.045482 17 H -0.058518 18 H -0.036428 19 H -0.026271 20 H -0.027978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012289 2 C 0.013675 3 C -0.003667 4 C 0.001008 5 C 0.018438 6 C -0.017166 Electronic spatial extent (au): = 1104.7735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0024 Y= 0.0519 Z= 0.0573 Tot= 0.0774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3487 YY= -42.5134 ZZ= -42.0086 XY= -0.2099 XZ= 0.2843 YZ= 0.3409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7251 YY= 0.1102 ZZ= 0.6149 XY= -0.2099 XZ= 0.2843 YZ= 0.3409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0449 YYY= 0.0508 ZZZ= 0.4663 XYY= 0.8724 XXY= 1.9347 XXZ= 1.7437 XZZ= -1.2138 YZZ= 0.2587 YYZ= 0.1248 XYZ= -0.0504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1328.9783 YYYY= -140.7995 ZZZZ= -128.9128 XXXY= -10.0887 XXXZ= 9.4643 YYYX= -0.0390 YYYZ= 2.2483 ZZZX= 0.4413 ZZZY= 0.9226 XXYY= -241.1921 XXZZ= -242.1013 YYZZ= -43.0638 XXYZ= -1.4937 YYXZ= 0.4990 ZZXY= 1.5445 N-N= 2.443672546111D+02 E-N=-1.036958797848D+03 KE= 2.359204818044D+02 Exact polarizability: 90.054 0.012 69.294 -0.256 -0.811 67.783 Approx polarizability: 100.251 -0.182 100.400 0.018 -0.750 99.319 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 --- -109.3026 -3.3193 0.0002 0.0005 0.0012 1.0249 Low frequencies --- 4.9506 98.1395 101.8867 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6042803 0.9204601 0.9282496 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 -- -109.3022 98.1392 101.8862 Red. masses -- 2.0190 1.9293 2.0941 Frc consts -- 0.0142 0.0109 0.0128 IR Inten -- 0.0114 0.0012 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 -0.08 -0.07 0.05 -0.10 0.01 0.06 0.04 2 6 0.04 0.11 0.06 0.02 -0.05 -0.01 -0.00 -0.02 0.03 3 6 -0.00 0.08 0.13 0.00 -0.01 0.13 -0.01 -0.02 0.06 4 6 0.05 -0.01 -0.07 -0.01 0.02 0.17 0.02 -0.07 -0.16 5 6 0.02 -0.01 -0.01 0.05 -0.03 -0.10 0.03 -0.05 -0.14 6 6 0.04 -0.03 -0.04 0.02 0.01 -0.06 -0.04 0.08 0.16 7 1 0.03 -0.03 -0.01 0.07 -0.04 -0.33 -0.02 0.08 0.11 8 1 0.04 0.00 -0.08 0.09 -0.15 0.17 -0.18 -0.09 0.36 9 1 0.05 -0.08 -0.06 -0.14 0.27 0.00 0.02 0.33 0.27 10 1 0.02 -0.06 0.06 -0.00 0.10 -0.29 0.17 0.07 -0.27 11 1 0.00 0.06 0.02 0.17 -0.24 -0.16 -0.06 -0.22 -0.22 12 1 0.12 0.09 -0.20 0.03 -0.09 0.33 0.08 0.01 -0.26 13 1 0.02 -0.17 -0.13 -0.11 0.19 0.22 -0.04 -0.20 -0.21 14 1 -0.11 -0.06 0.30 0.07 -0.03 0.17 -0.10 -0.13 0.19 15 1 0.02 0.28 0.22 -0.06 0.02 0.13 0.05 0.16 0.13 16 1 0.05 0.18 0.30 0.03 -0.08 -0.09 0.01 -0.04 -0.03 17 1 0.19 0.26 -0.10 0.08 -0.14 -0.00 -0.02 -0.06 0.06 18 1 -0.12 -0.13 -0.12 -0.04 0.02 -0.23 0.01 0.05 0.01 19 1 -0.28 -0.23 0.05 -0.14 0.14 -0.12 0.03 0.13 -0.01 20 1 -0.11 -0.19 -0.26 -0.09 0.08 -0.03 0.01 0.09 0.11 4 5 6 A A A Frequencies -- 158.7824 241.8674 259.3739 Red. masses -- 2.0190 1.1137 1.1784 Frc consts -- 0.0300 0.0384 0.0467 IR Inten -- 0.0087 0.0002 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 0.01 -0.00 -0.00 0.01 -0.00 2 6 -0.07 -0.08 -0.03 -0.00 -0.00 0.01 -0.01 -0.07 -0.01 3 6 0.03 0.12 0.01 0.00 0.00 0.01 0.01 0.00 0.03 4 6 0.01 0.15 -0.04 0.00 0.01 0.04 -0.02 0.05 -0.01 5 6 -0.05 0.05 -0.04 0.02 -0.02 -0.08 -0.02 0.04 -0.03 6 6 0.08 -0.14 0.06 0.01 0.01 0.01 0.04 -0.03 0.02 7 1 -0.02 -0.31 0.04 -0.07 0.17 0.54 -0.03 -0.08 0.10 8 1 0.21 -0.18 0.13 -0.27 0.26 -0.35 0.05 -0.00 -0.02 9 1 0.17 -0.08 0.09 0.35 -0.38 -0.07 0.14 -0.08 0.02 10 1 -0.13 0.06 -0.07 0.03 0.04 -0.16 -0.04 0.05 -0.05 11 1 -0.13 0.01 -0.06 0.03 -0.13 -0.11 -0.04 0.02 -0.05 12 1 0.04 0.16 -0.05 0.03 -0.06 0.14 -0.02 0.05 -0.01 13 1 0.01 0.13 -0.05 -0.05 0.11 0.07 -0.06 0.05 -0.02 14 1 0.10 0.07 0.09 0.01 0.02 -0.01 0.06 -0.03 0.08 15 1 0.08 0.18 0.04 -0.00 -0.02 0.00 0.03 0.05 0.05 16 1 -0.21 -0.09 -0.19 -0.00 -0.00 0.01 -0.02 -0.09 -0.07 17 1 -0.06 -0.27 0.07 0.01 -0.01 0.01 -0.01 -0.13 0.03 18 1 -0.16 -0.34 -0.03 -0.05 -0.07 -0.06 0.24 0.48 0.16 19 1 -0.07 0.22 -0.11 -0.07 0.09 -0.03 0.19 -0.44 0.16 20 1 0.24 -0.07 0.27 0.03 0.01 0.05 -0.44 0.05 -0.32 7 8 9 A A A Frequencies -- 327.8962 397.0717 435.1580 Red. masses -- 2.6770 2.3775 2.4424 Frc consts -- 0.1696 0.2209 0.2725 IR Inten -- 0.0154 0.0261 0.0275 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.07 -0.02 -0.04 -0.03 0.04 -0.08 0.03 -0.00 2 6 0.10 0.03 -0.10 -0.16 -0.00 -0.10 0.07 -0.08 0.13 3 6 0.01 0.08 0.10 -0.04 0.16 -0.03 0.18 0.05 -0.05 4 6 -0.03 0.05 0.04 0.13 -0.03 0.04 0.10 0.09 -0.04 5 6 -0.12 -0.06 -0.02 0.11 -0.14 0.06 -0.07 -0.08 0.02 6 6 -0.19 -0.02 -0.02 -0.01 0.04 -0.01 -0.17 -0.02 -0.02 7 1 -0.14 0.09 0.01 0.13 0.25 -0.05 -0.06 0.13 -0.06 8 1 -0.28 0.01 -0.08 -0.16 0.05 -0.05 -0.28 -0.02 -0.03 9 1 -0.22 -0.05 -0.04 -0.15 0.05 -0.04 -0.29 -0.00 -0.03 10 1 -0.17 -0.02 -0.08 0.15 -0.12 0.04 -0.11 -0.10 0.03 11 1 -0.13 -0.11 -0.03 0.16 -0.14 0.06 -0.14 -0.04 0.02 12 1 0.03 0.05 0.05 0.28 -0.01 0.04 0.16 0.08 -0.03 13 1 -0.04 0.04 0.04 0.26 -0.04 0.05 0.18 0.08 -0.04 14 1 0.06 -0.06 0.31 -0.04 0.10 0.05 0.23 0.17 -0.20 15 1 -0.06 0.30 0.18 -0.10 0.22 -0.01 0.33 -0.14 -0.10 16 1 0.09 0.04 -0.08 -0.34 -0.02 -0.31 -0.00 -0.08 0.05 17 1 0.14 0.01 -0.10 -0.18 -0.24 0.04 0.08 -0.13 0.15 18 1 0.14 -0.08 0.19 -0.04 0.08 0.24 0.05 0.10 -0.26 19 1 0.35 -0.16 -0.03 0.13 -0.18 0.05 -0.26 0.07 0.06 20 1 0.32 -0.12 -0.07 -0.08 -0.04 -0.05 -0.27 0.09 -0.01 10 11 12 A A A Frequencies -- 726.9348 758.7413 797.7269 Red. masses -- 1.0992 1.1559 1.1733 Frc consts -- 0.3422 0.3921 0.4399 IR Inten -- 3.1073 1.0379 0.9154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 -0.03 -0.01 0.01 0.00 0.02 0.03 2 6 -0.02 -0.03 -0.02 -0.04 -0.05 -0.04 0.03 0.04 0.02 3 6 0.02 -0.02 -0.04 0.01 -0.02 -0.03 0.02 -0.02 -0.06 4 6 0.02 0.01 -0.05 0.02 0.04 0.01 -0.00 -0.03 -0.03 5 6 0.01 -0.01 -0.02 -0.00 0.01 0.06 -0.01 0.03 0.05 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.02 7 1 0.01 0.03 0.02 0.04 0.01 -0.09 -0.01 -0.07 -0.11 8 1 -0.08 -0.06 0.06 0.13 0.11 -0.11 0.23 0.13 -0.11 9 1 0.03 0.08 0.04 -0.17 -0.16 -0.07 -0.17 -0.20 -0.08 10 1 0.02 -0.19 0.23 0.02 0.24 -0.26 0.12 0.21 -0.18 11 1 -0.08 0.28 0.08 0.01 -0.36 -0.08 -0.08 -0.27 -0.07 12 1 -0.04 -0.28 0.34 -0.06 0.12 -0.12 -0.19 -0.17 0.11 13 1 0.01 0.46 0.13 0.16 -0.10 -0.03 0.13 0.18 0.06 14 1 -0.06 -0.24 0.24 0.07 -0.10 0.10 -0.13 -0.22 0.18 15 1 0.08 0.32 0.10 0.01 0.11 0.02 0.07 0.28 0.06 16 1 0.02 0.03 0.19 0.04 0.05 0.37 -0.01 -0.04 -0.27 17 1 0.02 0.15 -0.13 0.07 0.29 -0.27 -0.12 -0.16 0.21 18 1 0.01 0.06 0.02 0.03 0.11 0.06 -0.03 -0.09 -0.08 19 1 0.07 0.06 -0.06 0.20 0.11 -0.16 -0.24 -0.07 0.18 20 1 -0.08 0.06 0.14 -0.13 0.10 0.28 0.06 -0.07 -0.21 13 14 15 A A A Frequencies -- 878.3106 904.0751 928.1505 Red. masses -- 2.4441 1.6711 1.2404 Frc consts -- 1.1109 0.8047 0.6296 IR Inten -- 1.7059 0.8639 0.3688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.08 -0.03 0.04 0.02 0.03 -0.01 0.04 2 6 -0.02 0.08 -0.14 -0.00 0.02 -0.03 0.03 -0.02 0.01 3 6 0.15 -0.13 0.03 0.01 -0.10 0.01 -0.01 0.01 -0.09 4 6 0.10 -0.02 0.05 -0.05 0.14 -0.03 -0.01 0.00 0.07 5 6 -0.00 0.10 -0.04 0.02 -0.09 0.03 -0.01 0.01 0.01 6 6 -0.10 -0.03 -0.02 0.11 -0.03 0.01 0.00 -0.01 -0.06 7 1 -0.27 -0.23 0.09 0.43 0.46 -0.03 -0.07 -0.01 0.17 8 1 -0.05 -0.10 0.08 -0.30 -0.02 -0.05 -0.22 -0.17 0.13 9 1 0.13 0.03 0.04 -0.19 0.10 0.01 0.28 0.23 0.08 10 1 -0.06 0.07 -0.01 -0.25 -0.10 -0.01 -0.28 0.01 -0.06 11 1 0.12 0.13 -0.01 -0.11 -0.08 0.01 0.34 -0.01 0.05 12 1 0.06 0.04 -0.05 -0.17 0.16 -0.09 -0.18 0.14 -0.17 13 1 0.10 -0.14 0.01 -0.09 0.05 -0.07 0.24 -0.22 0.01 14 1 0.25 -0.15 0.09 0.11 -0.12 0.07 0.02 -0.18 0.18 15 1 0.04 -0.06 0.05 0.02 -0.01 0.04 -0.10 0.30 0.01 16 1 0.15 0.01 -0.19 0.19 -0.05 -0.09 -0.02 0.00 0.02 17 1 -0.02 0.04 -0.12 -0.10 0.05 0.00 -0.13 0.06 0.05 18 1 -0.37 -0.08 0.48 -0.15 -0.09 0.14 0.12 -0.01 -0.24 19 1 0.01 -0.12 0.11 -0.09 -0.09 0.12 -0.20 0.05 0.10 20 1 0.18 -0.08 -0.04 0.16 -0.07 -0.15 -0.12 0.02 -0.02 16 17 18 A A A Frequencies -- 991.7539 1033.9394 1048.1944 Red. masses -- 3.0078 1.3885 2.4146 Frc consts -- 1.7430 0.8746 1.5631 IR Inten -- 0.0842 0.2849 0.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.09 0.00 -0.01 0.12 -0.04 -0.03 0.04 2 6 -0.14 -0.02 0.08 0.06 -0.03 -0.10 0.09 0.02 -0.03 3 6 -0.14 -0.13 0.04 -0.04 0.01 -0.01 0.00 0.04 -0.02 4 6 0.17 0.14 -0.01 0.01 0.02 0.02 -0.12 0.02 -0.03 5 6 0.13 0.09 -0.01 0.01 -0.01 -0.04 0.24 0.08 0.02 6 6 -0.12 -0.09 0.01 -0.01 0.01 0.04 -0.11 -0.15 0.03 7 1 -0.11 -0.08 0.00 -0.00 -0.04 -0.09 0.03 0.05 -0.01 8 1 -0.16 -0.09 0.00 0.15 0.10 -0.06 -0.31 -0.14 -0.02 9 1 -0.17 -0.10 -0.00 -0.11 -0.13 -0.04 -0.30 -0.12 0.01 10 1 0.12 0.10 -0.01 0.20 -0.09 0.10 0.32 0.08 0.03 11 1 0.11 0.11 -0.01 -0.20 0.11 -0.02 0.34 0.07 0.02 12 1 0.22 0.14 -0.00 0.33 0.08 0.00 -0.36 0.02 -0.07 13 1 0.18 0.14 -0.01 -0.24 -0.07 -0.04 -0.31 0.04 -0.05 14 1 -0.15 -0.13 0.03 0.30 -0.00 0.07 -0.07 0.05 -0.04 15 1 -0.10 -0.12 0.05 -0.38 0.03 -0.05 -0.05 0.04 -0.03 16 1 0.10 -0.07 0.14 0.14 -0.02 0.01 -0.10 0.05 -0.11 17 1 -0.44 0.21 0.10 -0.16 0.16 -0.08 0.24 -0.15 -0.01 18 1 0.10 -0.10 -0.23 0.11 -0.04 -0.25 0.02 0.07 0.03 19 1 -0.09 -0.04 0.04 -0.34 0.06 0.23 0.02 0.05 -0.03 20 1 0.17 -0.06 -0.30 -0.19 0.01 -0.01 -0.14 0.04 0.18 19 20 21 A A A Frequencies -- 1071.3518 1085.1732 1159.1810 Red. masses -- 2.1010 1.6772 2.2600 Frc consts -- 1.4208 1.1637 1.7892 IR Inten -- 1.8460 1.5156 0.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.03 -0.02 -0.06 0.03 0.00 -0.09 0.04 2 6 -0.16 0.11 -0.01 0.05 0.06 -0.02 0.03 0.13 -0.06 3 6 0.20 -0.04 0.03 -0.04 -0.04 0.01 -0.02 -0.14 0.07 4 6 -0.06 -0.06 0.03 0.14 -0.04 0.03 0.01 0.15 -0.07 5 6 0.01 0.02 -0.02 -0.06 0.11 -0.04 0.01 -0.13 0.06 6 6 0.01 -0.02 0.02 0.04 -0.06 0.02 -0.03 0.08 -0.04 7 1 0.10 0.08 -0.04 0.24 0.25 -0.03 -0.24 -0.21 0.05 8 1 -0.04 0.02 -0.04 -0.23 -0.01 -0.07 0.22 -0.01 0.10 9 1 -0.12 -0.04 -0.01 -0.22 0.04 0.00 0.30 0.03 -0.00 10 1 0.00 -0.02 0.03 -0.34 0.11 -0.09 0.09 -0.07 0.01 11 1 -0.10 0.05 -0.02 -0.30 0.08 -0.08 0.15 -0.15 0.07 12 1 -0.11 -0.04 -0.01 0.02 -0.06 0.02 -0.03 0.09 0.00 13 1 -0.30 -0.13 -0.03 0.08 -0.02 0.03 0.08 0.20 -0.04 14 1 0.33 -0.05 0.08 -0.32 -0.05 -0.04 -0.15 -0.06 -0.06 15 1 0.12 0.03 0.05 -0.24 -0.08 -0.02 0.01 -0.19 0.05 16 1 -0.47 0.21 0.06 -0.22 0.09 -0.15 -0.25 0.14 -0.25 17 1 -0.35 0.11 0.08 0.15 -0.18 0.05 0.06 -0.16 0.07 18 1 0.22 0.04 -0.30 0.12 0.10 -0.08 0.19 0.12 -0.15 19 1 -0.06 0.11 -0.05 0.03 0.10 -0.08 -0.03 0.16 -0.09 20 1 -0.14 0.04 -0.02 -0.22 0.07 0.22 -0.30 0.08 0.25 22 23 24 A A A Frequencies -- 1182.2159 1250.6237 1281.5311 Red. masses -- 1.8203 1.3731 1.2876 Frc consts -- 1.4989 1.2654 1.2459 IR Inten -- 0.2120 0.0799 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.08 -0.02 -0.00 -0.03 -0.02 -0.06 -0.01 2 6 0.04 0.05 0.13 0.02 0.01 0.05 0.00 0.07 0.01 3 6 0.00 -0.06 -0.12 0.00 -0.01 -0.02 -0.06 -0.02 -0.01 4 6 -0.01 0.06 0.09 0.01 -0.01 -0.05 -0.07 -0.02 -0.00 5 6 0.02 -0.05 -0.08 -0.02 0.03 0.12 -0.05 0.05 -0.02 6 6 -0.02 0.03 0.05 0.01 -0.03 -0.10 0.02 -0.04 0.01 7 1 -0.02 -0.07 -0.10 -0.03 0.05 0.18 0.11 0.10 -0.00 8 1 0.19 0.12 -0.05 -0.19 -0.19 0.11 -0.09 -0.00 -0.05 9 1 -0.08 -0.15 -0.03 0.18 0.23 0.03 -0.09 0.04 0.02 10 1 0.08 -0.19 0.13 0.23 0.22 -0.10 0.23 0.06 0.02 11 1 -0.08 0.19 -0.00 -0.22 -0.26 -0.02 0.20 0.03 0.01 12 1 0.12 0.23 -0.13 0.27 -0.08 0.10 0.41 0.00 0.06 13 1 -0.11 -0.21 -0.03 -0.32 0.10 -0.05 0.36 -0.01 0.06 14 1 0.09 -0.26 0.17 0.32 -0.03 0.07 0.34 0.02 0.03 15 1 -0.28 0.26 -0.02 -0.40 0.04 -0.05 0.38 0.04 0.06 16 1 -0.15 0.02 -0.09 -0.07 0.02 0.01 0.32 -0.09 -0.21 17 1 0.06 -0.16 0.23 -0.08 -0.02 0.12 -0.14 -0.00 0.12 18 1 -0.07 0.09 0.21 -0.04 0.03 0.08 0.08 0.10 -0.01 19 1 0.29 -0.03 -0.21 0.10 -0.02 -0.07 0.08 0.08 -0.13 20 1 0.11 0.00 0.13 0.06 -0.01 0.04 -0.10 0.02 0.15 25 26 27 A A A Frequencies -- 1313.9006 1321.8210 1336.2943 Red. masses -- 1.1672 1.1733 1.0585 Frc consts -- 1.1871 1.2078 1.1136 IR Inten -- 1.6680 0.5019 0.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 2 6 -0.02 -0.01 -0.01 0.03 -0.00 0.02 0.00 -0.01 -0.01 3 6 -0.02 -0.05 -0.02 -0.01 -0.00 0.03 0.01 -0.02 -0.04 4 6 -0.05 0.02 0.01 -0.00 -0.02 -0.09 -0.00 0.00 -0.00 5 6 -0.04 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.04 6 6 0.01 -0.03 -0.01 -0.00 0.01 0.06 -0.00 0.00 0.02 7 1 0.06 0.07 0.01 0.04 -0.00 -0.08 0.00 0.01 0.01 8 1 -0.05 -0.02 -0.02 0.08 0.10 -0.06 0.05 0.03 -0.01 9 1 -0.01 0.06 0.02 -0.10 -0.10 -0.00 -0.05 -0.03 0.00 10 1 0.32 0.03 0.04 -0.40 -0.02 -0.06 -0.30 0.05 -0.07 11 1 0.04 0.02 0.00 0.55 0.04 0.07 0.33 -0.05 0.06 12 1 0.24 0.06 0.01 0.02 -0.15 0.08 0.54 0.03 0.08 13 1 0.27 -0.01 0.04 0.14 0.18 0.00 -0.51 -0.03 -0.07 14 1 0.07 -0.08 0.04 0.39 0.06 0.03 -0.31 -0.09 -0.01 15 1 0.03 -0.01 0.01 -0.40 -0.08 -0.05 0.29 0.09 0.03 16 1 -0.47 0.16 0.18 -0.19 0.07 0.08 -0.04 0.01 0.00 17 1 0.53 -0.18 -0.19 -0.03 -0.02 0.06 0.06 -0.01 -0.04 18 1 -0.04 -0.10 -0.05 -0.03 -0.00 0.04 -0.01 -0.02 -0.02 19 1 -0.12 -0.04 0.15 0.03 -0.03 -0.00 -0.01 -0.01 0.02 20 1 0.07 -0.02 -0.18 0.05 -0.01 -0.01 0.00 -0.00 -0.03 28 29 30 A A A Frequencies -- 1356.0753 1382.6912 1395.5539 Red. masses -- 1.3313 1.4042 1.5456 Frc consts -- 1.4425 1.5817 1.7735 IR Inten -- 1.1632 2.0990 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.03 -0.02 0.01 -0.02 0.00 0.02 2 6 -0.09 0.05 0.03 -0.12 0.03 0.04 0.02 0.00 -0.01 3 6 -0.07 -0.00 -0.04 0.10 0.01 -0.01 -0.09 0.00 -0.01 4 6 0.03 -0.03 -0.01 0.01 0.02 -0.01 0.15 0.01 0.02 5 6 0.08 -0.00 0.02 -0.08 -0.01 -0.01 -0.12 -0.02 -0.01 6 6 -0.02 0.03 -0.01 0.01 -0.02 0.01 0.04 -0.00 0.01 7 1 -0.09 -0.09 0.01 0.08 0.08 -0.01 -0.00 -0.06 0.02 8 1 0.02 -0.02 0.06 0.03 0.04 -0.06 -0.12 0.02 -0.04 9 1 0.02 -0.07 -0.03 0.00 0.06 0.04 -0.13 0.03 -0.01 10 1 -0.39 -0.02 -0.06 0.26 0.02 0.03 0.37 0.01 0.05 11 1 -0.24 -0.03 -0.03 0.33 0.01 0.05 0.37 0.01 0.06 12 1 -0.08 -0.04 -0.00 -0.04 0.00 -0.00 -0.46 -0.02 -0.06 13 1 -0.14 0.01 -0.02 -0.07 0.03 -0.02 -0.45 -0.03 -0.07 14 1 0.47 -0.02 0.09 -0.25 -0.05 0.00 0.27 0.03 0.03 15 1 0.15 0.04 0.01 -0.46 -0.01 -0.08 0.30 0.02 0.04 16 1 0.25 -0.08 -0.10 0.50 -0.19 -0.16 -0.11 0.04 0.01 17 1 0.52 -0.20 -0.14 0.33 -0.08 -0.13 -0.01 -0.00 0.01 18 1 0.09 0.01 -0.12 0.05 -0.02 -0.04 0.04 0.03 -0.09 19 1 -0.02 0.07 -0.01 -0.04 0.08 -0.02 0.08 -0.00 -0.03 20 1 -0.02 -0.03 -0.08 -0.11 0.01 -0.03 0.09 -0.04 -0.05 31 32 33 A A A Frequencies -- 1412.6031 1415.0571 1486.6016 Red. masses -- 1.2282 1.2377 1.0684 Frc consts -- 1.4440 1.4603 1.3911 IR Inten -- 3.4235 1.6631 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.09 0.05 -0.00 -0.05 0.00 0.01 -0.00 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.00 0.02 -0.00 4 6 0.01 0.00 0.00 0.03 -0.00 0.01 0.00 -0.06 0.02 5 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 6 6 0.06 0.04 -0.00 -0.10 -0.07 0.00 -0.00 -0.00 0.00 7 1 -0.15 -0.25 0.05 0.24 0.40 -0.08 -0.01 -0.01 0.00 8 1 -0.27 -0.07 0.08 0.44 0.12 -0.14 0.01 0.03 -0.04 9 1 -0.25 -0.13 -0.10 0.39 0.22 0.17 -0.00 0.05 0.02 10 1 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.20 0.28 11 1 0.03 -0.00 0.01 0.00 0.00 -0.00 0.03 -0.32 -0.13 12 1 -0.00 0.00 -0.00 -0.10 -0.03 0.01 0.04 0.31 -0.44 13 1 -0.02 0.00 -0.00 -0.11 -0.04 -0.02 -0.06 0.51 0.20 14 1 0.04 0.01 -0.01 0.12 0.02 -0.00 -0.01 -0.14 0.19 15 1 0.02 0.03 0.01 0.11 0.03 0.02 0.04 -0.22 -0.08 16 1 0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.03 -0.02 -0.09 17 1 0.04 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.08 -0.04 18 1 -0.17 -0.09 0.45 -0.10 -0.04 0.26 -0.03 -0.07 -0.05 19 1 -0.44 -0.06 0.20 -0.26 -0.04 0.12 0.05 -0.09 0.03 20 1 -0.30 0.22 0.31 -0.16 0.13 0.19 -0.04 0.04 0.06 34 35 36 A A A Frequencies -- 1490.2955 1495.1574 1499.8405 Red. masses -- 1.0574 1.0504 1.0397 Frc consts -- 1.3836 1.3835 1.3780 IR Inten -- 1.1381 0.0704 7.7915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.02 0.01 0.01 -0.03 -0.00 0.00 -0.00 3 6 -0.00 0.04 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 4 6 -0.00 -0.01 0.00 0.01 -0.03 0.01 -0.00 0.00 0.00 5 6 -0.01 -0.04 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 6 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.05 7 1 0.09 0.14 -0.03 0.09 0.15 -0.01 -0.11 0.20 0.67 8 1 0.02 -0.16 0.22 0.04 -0.16 0.22 0.46 -0.09 0.15 9 1 0.08 -0.25 -0.08 0.06 -0.24 -0.08 -0.48 0.13 -0.06 10 1 0.06 0.24 -0.33 0.05 0.10 -0.13 -0.03 -0.03 0.00 11 1 -0.01 0.38 0.16 0.01 0.16 0.07 0.03 0.03 -0.01 12 1 0.00 0.03 -0.05 0.01 0.14 -0.20 -0.03 -0.00 -0.00 13 1 -0.01 0.05 0.02 -0.04 0.21 0.09 0.03 -0.01 -0.00 14 1 -0.01 -0.20 0.29 -0.01 -0.02 0.02 0.01 0.00 0.00 15 1 0.06 -0.33 -0.13 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 16 1 -0.07 -0.05 -0.22 0.11 0.08 0.34 0.00 -0.00 -0.00 17 1 0.03 0.19 -0.11 -0.08 -0.30 0.20 -0.00 0.00 0.00 18 1 0.01 -0.04 -0.13 -0.09 -0.04 0.23 -0.00 -0.01 -0.01 19 1 0.04 -0.21 0.09 -0.01 0.36 -0.19 0.01 -0.02 0.01 20 1 0.05 0.05 0.19 -0.20 -0.05 -0.34 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1500.5623 1503.8307 1509.0111 Red. masses -- 1.0416 1.0675 1.0819 Frc consts -- 1.3819 1.4224 1.4515 IR Inten -- 7.2162 1.6416 3.3549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.02 -0.01 0.02 2 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.03 0.06 3 6 0.01 -0.00 0.00 0.00 -0.05 0.01 -0.01 -0.01 0.01 4 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.00 0.01 -0.00 6 6 -0.00 0.01 -0.00 -0.02 0.03 -0.01 -0.01 0.01 -0.00 7 1 0.03 0.06 -0.00 0.13 0.22 -0.04 0.03 0.06 -0.00 8 1 0.02 -0.06 0.08 0.04 -0.25 0.34 0.02 -0.07 0.10 9 1 0.02 -0.09 -0.03 0.11 -0.39 -0.13 0.02 -0.11 -0.04 10 1 0.00 -0.01 0.02 0.03 -0.07 0.12 -0.01 -0.05 0.08 11 1 0.01 -0.02 -0.01 0.05 -0.12 -0.05 0.02 -0.08 -0.04 12 1 0.02 0.05 -0.08 0.01 0.04 -0.07 -0.01 -0.05 0.06 13 1 -0.01 0.09 0.04 -0.01 0.07 0.03 0.02 -0.06 -0.02 14 1 -0.03 0.01 -0.02 0.03 0.24 -0.34 0.03 0.04 -0.04 15 1 -0.01 0.02 0.01 -0.06 0.39 0.16 0.01 0.05 0.02 16 1 -0.06 -0.02 -0.05 0.02 -0.01 -0.03 -0.24 -0.10 -0.45 17 1 0.05 0.08 -0.09 0.03 0.01 -0.03 0.04 0.46 -0.23 18 1 0.29 0.58 0.20 0.00 -0.08 -0.18 -0.11 -0.10 0.20 19 1 -0.41 0.21 0.04 0.09 -0.25 0.11 0.04 0.33 -0.19 20 1 0.47 -0.16 0.04 0.04 0.05 0.19 -0.24 -0.04 -0.35 40 41 42 A A A Frequencies -- 1513.3381 2989.0215 3001.2236 Red. masses -- 1.0928 1.0577 1.0597 Frc consts -- 1.4746 5.5678 5.6240 IR Inten -- 9.0997 5.1125 2.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 -0.04 0.01 -0.00 -0.01 0.00 -0.00 -0.04 0.02 4 6 -0.00 -0.04 0.01 -0.00 0.06 -0.01 0.00 0.00 -0.01 5 6 0.01 -0.05 0.02 0.00 -0.02 0.00 -0.00 0.05 -0.01 6 6 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 7 1 -0.08 -0.13 0.03 0.03 -0.03 0.01 -0.03 0.02 -0.01 8 1 -0.01 0.16 -0.22 -0.01 0.03 0.02 -0.00 0.05 0.04 9 1 -0.06 0.25 0.09 0.00 0.01 -0.04 0.01 0.02 -0.05 10 1 0.00 0.21 -0.32 -0.02 0.15 0.12 0.07 -0.44 -0.34 11 1 -0.07 0.34 0.14 0.02 0.05 -0.15 -0.06 -0.17 0.49 12 1 0.03 0.19 -0.28 0.09 -0.55 -0.43 0.00 -0.01 -0.01 13 1 -0.03 0.31 0.13 -0.07 -0.20 0.58 -0.01 -0.04 0.11 14 1 0.03 0.20 -0.29 -0.02 0.10 0.08 -0.04 0.27 0.22 15 1 -0.04 0.33 0.14 0.01 0.04 -0.11 0.05 0.16 -0.47 16 1 -0.05 -0.03 -0.13 0.03 0.10 -0.03 -0.01 -0.03 0.01 17 1 0.03 0.12 -0.08 -0.02 -0.03 -0.04 -0.02 -0.03 -0.04 18 1 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.01 19 1 0.02 -0.01 0.00 0.01 0.01 0.01 0.03 0.03 0.05 20 1 -0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.05 0.01 43 44 45 A A A Frequencies -- 3005.9783 3009.3781 3014.6685 Red. masses -- 1.0904 1.0677 1.0535 Frc consts -- 5.8053 5.6972 5.6410 IR Inten -- 9.7086 46.2129 18.2177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.03 2 6 0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.03 0.04 3 6 0.00 0.01 -0.04 -0.00 0.04 -0.01 0.00 0.00 -0.01 4 6 -0.01 0.02 0.06 0.00 0.01 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.01 -0.04 -0.00 0.04 0.01 -0.00 0.00 0.01 6 6 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 7 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.08 0.05 -0.03 8 1 0.00 -0.01 -0.00 -0.01 0.09 0.07 0.01 -0.07 -0.06 9 1 0.01 0.02 -0.06 0.01 0.02 -0.05 -0.02 -0.04 0.13 10 1 0.00 0.02 0.00 0.06 -0.39 -0.29 0.01 -0.08 -0.06 11 1 -0.06 -0.17 0.46 -0.02 -0.04 0.14 0.01 0.03 -0.09 12 1 0.06 -0.43 -0.31 -0.01 0.06 0.03 -0.01 0.10 0.08 13 1 0.05 0.16 -0.42 -0.05 -0.15 0.41 -0.00 -0.01 0.02 14 1 -0.01 0.07 0.04 0.06 -0.39 -0.31 -0.00 0.03 0.02 15 1 -0.05 -0.16 0.43 -0.05 -0.14 0.40 -0.01 -0.05 0.12 16 1 0.03 0.11 -0.03 0.04 0.15 -0.05 0.15 0.56 -0.16 17 1 -0.05 -0.05 -0.09 0.04 0.04 0.08 -0.18 -0.20 -0.34 18 1 0.03 -0.02 0.01 0.09 -0.05 0.04 -0.19 0.12 -0.07 19 1 -0.02 -0.02 -0.04 -0.07 -0.08 -0.14 0.15 0.18 0.30 20 1 0.01 0.05 -0.01 0.03 0.10 -0.03 -0.11 -0.37 0.10 46 47 48 A A A Frequencies -- 3015.8792 3017.4976 3026.3353 Red. masses -- 1.0452 1.0373 1.1016 Frc consts -- 5.6010 5.5646 5.9447 IR Inten -- 43.8360 51.7235 3.6418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.00 -0.02 0.03 -0.00 0.01 -0.01 -0.01 -0.04 0.00 3 6 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.05 4 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 5 6 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.06 6 6 0.01 0.01 -0.00 0.04 0.03 -0.00 -0.00 0.00 0.02 7 1 -0.06 0.04 -0.02 -0.40 0.27 -0.14 0.00 -0.00 0.01 8 1 0.01 -0.08 -0.06 0.06 -0.46 -0.36 0.01 -0.11 -0.08 9 1 -0.02 -0.04 0.12 -0.08 -0.18 0.53 0.02 0.05 -0.14 10 1 -0.00 -0.01 -0.00 0.01 -0.03 -0.03 -0.06 0.38 0.27 11 1 0.01 0.05 -0.12 -0.01 -0.03 0.09 -0.05 -0.16 0.43 12 1 -0.01 0.09 0.07 0.01 -0.08 -0.06 -0.01 0.08 0.06 13 1 0.00 0.00 -0.02 -0.01 -0.03 0.08 -0.00 -0.02 0.04 14 1 -0.03 0.20 0.15 0.01 -0.07 -0.05 0.05 -0.33 -0.24 15 1 0.01 0.03 -0.08 -0.00 -0.00 0.01 0.04 0.14 -0.35 16 1 0.09 0.35 -0.09 -0.04 -0.14 0.04 0.09 0.37 -0.11 17 1 -0.14 -0.16 -0.28 0.06 0.07 0.12 0.06 0.06 0.12 18 1 0.37 -0.23 0.15 -0.02 0.02 -0.01 0.06 -0.03 0.02 19 1 -0.18 -0.21 -0.36 -0.00 -0.00 -0.01 -0.03 -0.04 -0.07 20 1 0.12 0.39 -0.11 0.00 0.01 -0.00 -0.02 -0.07 0.02 49 50 51 A A A Frequencies -- 3038.2904 3049.4045 3075.0904 Red. masses -- 1.1025 1.1014 1.1024 Frc consts -- 5.9962 6.0345 6.1421 IR Inten -- 17.7973 59.7968 37.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.02 0.01 0.02 0.02 0.02 2 6 -0.03 -0.05 -0.03 -0.02 -0.03 -0.02 0.01 0.01 0.01 3 6 -0.00 -0.01 0.02 0.01 -0.03 -0.06 -0.00 0.00 -0.00 4 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 0.00 -0.00 -0.01 5 6 -0.01 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.03 6 6 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.01 -0.02 -0.08 7 1 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 8 1 -0.01 0.11 0.08 0.01 -0.10 -0.08 -0.05 0.49 0.36 9 1 -0.02 -0.05 0.13 0.02 0.04 -0.11 -0.09 -0.21 0.56 10 1 0.04 -0.23 -0.16 -0.03 0.14 0.10 -0.02 0.16 0.11 11 1 0.03 0.11 -0.30 -0.02 -0.06 0.15 -0.02 -0.07 0.18 12 1 0.03 -0.20 -0.14 -0.03 0.23 0.16 -0.01 0.05 0.03 13 1 0.04 0.12 -0.31 -0.03 -0.09 0.25 -0.01 -0.03 0.07 14 1 -0.00 -0.02 -0.01 -0.07 0.46 0.34 0.00 -0.00 -0.00 15 1 0.02 0.07 -0.19 -0.04 -0.13 0.32 -0.00 -0.00 0.01 16 1 0.09 0.37 -0.12 0.03 0.14 -0.05 -0.02 -0.08 0.02 17 1 0.23 0.25 0.45 0.17 0.19 0.34 -0.05 -0.06 -0.10 18 1 -0.00 0.01 -0.00 -0.10 0.07 -0.03 -0.09 0.06 -0.03 19 1 -0.08 -0.09 -0.17 -0.08 -0.10 -0.18 -0.11 -0.13 -0.24 20 1 -0.05 -0.18 0.06 -0.05 -0.16 0.05 -0.06 -0.19 0.06 52 53 54 A A A Frequencies -- 3076.0464 3077.8894 3079.8165 Red. masses -- 1.1026 1.1008 1.1009 Frc consts -- 6.1467 6.1444 6.1524 IR Inten -- 92.9507 52.2577 44.3212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.03 -0.05 0.06 -0.05 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 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 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 6 6 0.00 -0.01 -0.03 0.00 -0.00 -0.01 -0.05 0.07 -0.03 7 1 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.69 -0.44 0.24 8 1 -0.02 0.20 0.15 -0.00 0.04 0.03 0.02 -0.27 -0.22 9 1 -0.04 -0.09 0.25 -0.01 -0.02 0.05 -0.07 -0.10 0.33 10 1 -0.01 0.08 0.06 -0.00 0.02 0.01 0.01 -0.06 -0.04 11 1 -0.01 -0.03 0.09 -0.00 -0.01 0.03 -0.01 -0.03 0.07 12 1 -0.01 0.05 0.04 -0.00 0.01 0.01 0.00 -0.01 -0.01 13 1 -0.00 -0.02 0.04 -0.00 -0.01 0.03 0.00 -0.00 0.01 14 1 -0.01 0.09 0.07 -0.01 0.04 0.03 0.00 -0.01 -0.01 15 1 -0.00 -0.02 0.03 -0.01 -0.03 0.07 -0.00 -0.00 0.01 16 1 0.05 0.20 -0.06 -0.03 -0.10 0.03 -0.00 -0.01 0.00 17 1 0.12 0.13 0.24 0.04 0.04 0.07 -0.01 -0.01 -0.01 18 1 0.04 -0.04 0.01 0.67 -0.41 0.24 -0.00 0.00 0.00 19 1 0.22 0.26 0.48 0.09 0.14 0.21 -0.01 -0.01 -0.02 20 1 0.16 0.52 -0.16 -0.14 -0.41 0.11 -0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 159.932931 1540.268903 1548.897171 X 0.999995 0.001010 -0.002838 Y -0.001238 0.996686 -0.081334 Z 0.002746 0.081337 0.996683 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54156 0.05623 0.05592 Rotational constants (GHZ): 11.28436 1.17171 1.16518 1 imaginary frequencies ignored. Zero-point vibrational energy 493622.5 (Joules/Mol) 117.97860 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.20 146.59 228.45 347.99 373.18 (Kelvin) 471.77 571.30 626.10 1045.90 1091.66 1147.75 1263.69 1300.76 1335.40 1426.91 1487.61 1508.12 1541.44 1561.32 1667.80 1700.94 1799.37 1843.84 1890.41 1901.81 1922.63 1951.09 1989.38 2007.89 2032.42 2035.95 2138.89 2144.20 2151.20 2157.94 2158.97 2163.68 2171.13 2177.36 4300.54 4318.09 4324.93 4329.82 4337.44 4339.18 4341.51 4354.22 4371.42 4387.41 4424.37 4425.74 4428.40 4431.17 Zero-point correction= 0.188011 (Hartree/Particle) Thermal correction to Energy= 0.195648 Thermal correction to Enthalpy= 0.196592 Thermal correction to Gibbs Free Energy= 0.156360 Sum of electronic and zero-point Energies= -236.966491 Sum of electronic and thermal Energies= -236.958854 Sum of electronic and thermal Enthalpies= -236.957910 Sum of electronic and thermal Free Energies= -236.998142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.771 27.399 84.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.436 Vibrational 120.993 21.437 17.967 Vibration 1 0.604 1.950 3.491 Vibration 2 0.604 1.948 3.418 Vibration 3 0.621 1.893 2.564 Vibration 4 0.658 1.776 1.789 Vibration 5 0.668 1.747 1.666 Vibration 6 0.711 1.620 1.270 Vibration 7 0.764 1.476 0.973 Vibration 8 0.796 1.394 0.842 Q Log10(Q) Ln(Q) Total Bot 0.120099D-71 -71.920462 -165.602983 Total V=0 0.361791D+15 14.558458 33.522088 Vib (Bot) 0.172935D-84 -84.762117 -195.171986 Vib (Bot) 1 0.209193D+01 0.320548 0.738089 Vib (Bot) 2 0.201354D+01 0.303961 0.699895 Vib (Bot) 3 0.127370D+01 0.105066 0.241924 Vib (Bot) 4 0.810003D+00 -0.091514 -0.210718 Vib (Bot) 5 0.749078D+00 -0.125473 -0.288912 Vib (Bot) 6 0.570568D+00 -0.243692 -0.561122 Vib (Bot) 7 0.449836D+00 -0.346945 -0.798871 Vib (Bot) 8 0.398786D+00 -0.399260 -0.919329 Vib (V=0) 0.520958D+02 1.716803 3.953085 Vib (V=0) 1 0.265086D+01 0.423386 0.974883 Vib (V=0) 2 0.257469D+01 0.410725 0.945730 Vib (V=0) 3 0.186832D+01 0.271452 0.625041 Vib (V=0) 4 0.145190D+01 0.161935 0.372870 Vib (V=0) 5 0.140062D+01 0.146321 0.336915 Vib (V=0) 6 0.125865D+01 0.099905 0.230039 Vib (V=0) 7 0.117257D+01 0.069139 0.159199 Vib (V=0) 8 0.113956D+01 0.056735 0.130638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314073D+08 7.497031 17.262552 Rotational 0.221118D+06 5.344624 12.306452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000793 -0.000000228 0.000004859 2 6 -0.000003770 -0.000000594 -0.000001095 3 6 0.000004862 -0.000002674 -0.000001815 4 6 -0.000000633 0.000001707 -0.000000711 5 6 0.000000811 0.000001479 0.000000862 6 6 0.000000300 -0.000000527 -0.000001036 7 1 0.000000849 0.000002543 0.000000226 8 1 -0.000000778 0.000001029 -0.000000159 9 1 0.000000212 0.000000896 0.000000252 10 1 -0.000001484 0.000000639 0.000000739 11 1 -0.000001414 0.000002306 -0.000002132 12 1 0.000001418 -0.000000453 -0.000001180 13 1 0.000001803 -0.000001960 0.000001673 14 1 -0.000001679 0.000001062 0.000002668 15 1 -0.000000532 0.000001207 -0.000000844 16 1 0.000000940 -0.000000237 -0.000000037 17 1 0.000001487 -0.000003877 -0.000002030 18 1 -0.000000974 -0.000001006 -0.000000642 19 1 -0.000000499 -0.000000383 0.000000229 20 1 -0.000000123 -0.000000930 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003889 RMS 0.000001111 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00228 0.00208 0.00256 0.00285 0.00317 Eigenvalues --- 0.03160 0.03496 0.03543 0.03842 0.03854 Eigenvalues --- 0.03898 0.03973 0.04015 0.04549 0.04558 Eigenvalues --- 0.04562 0.04572 0.06958 0.07176 0.07260 Eigenvalues --- 0.07358 0.09689 0.10985 0.11636 0.12053 Eigenvalues --- 0.12062 0.13279 0.13314 0.13546 0.15692 Eigenvalues --- 0.15812 0.16088 0.19647 0.21046 0.22669 Eigenvalues --- 0.27020 0.27568 0.28213 0.28930 0.30425 Eigenvalues --- 0.31642 0.31880 0.32055 0.32231 0.32662 Eigenvalues --- 0.32802 0.32818 0.32885 0.33021 0.33026 Eigenvalues --- 0.33226 0.33444 0.34029 0.34087 Eigenvectors required to have negative eigenvalues: D10 D11 D16 D13 D12 1 0.34051 0.33483 0.33464 0.33378 0.33360 D17 D14 D18 D15 D21 1 0.32895 0.32809 0.32772 0.32686 -0.02622 Angle between quadratic step and forces= 94.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016926 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89229 -0.00000 0.00000 -0.00001 -0.00001 2.89228 R2 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R3 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R4 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R5 2.92457 0.00000 0.00000 0.00002 0.00002 2.92459 R6 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 R7 2.06694 0.00000 0.00000 0.00000 0.00000 2.06695 R8 2.89448 0.00000 0.00000 0.00001 0.00001 2.89450 R9 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 R10 2.07081 0.00000 0.00000 -0.00000 -0.00000 2.07081 R11 2.89140 -0.00000 0.00000 0.00000 0.00000 2.89140 R12 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 R13 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 R14 2.89043 0.00000 0.00000 0.00000 0.00000 2.89043 R15 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R16 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R17 2.06482 0.00000 0.00000 0.00000 0.00000 2.06483 R18 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R19 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A1 1.94693 0.00000 0.00000 0.00001 0.00001 1.94694 A2 1.93887 -0.00000 0.00000 -0.00000 -0.00000 1.93887 A3 1.93974 -0.00000 0.00000 0.00000 0.00000 1.93974 A4 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A5 1.87964 -0.00000 0.00000 -0.00001 -0.00001 1.87964 A6 1.87609 0.00000 0.00000 -0.00000 -0.00000 1.87609 A7 1.98370 0.00000 0.00000 -0.00000 -0.00000 1.98370 A8 1.90109 -0.00000 0.00000 -0.00000 -0.00000 1.90109 A9 1.90276 -0.00000 0.00000 -0.00002 -0.00002 1.90275 A10 1.90776 -0.00000 0.00000 -0.00000 -0.00000 1.90775 A11 1.91885 0.00000 0.00000 -0.00000 -0.00000 1.91885 A12 1.84442 0.00000 0.00000 0.00003 0.00003 1.84445 A13 1.98687 0.00000 0.00000 0.00000 0.00000 1.98687 A14 1.92071 -0.00000 0.00000 -0.00002 -0.00002 1.92069 A15 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A16 1.89922 -0.00000 0.00000 -0.00001 -0.00001 1.89921 A17 1.89793 -0.00000 0.00000 -0.00000 -0.00000 1.89792 A18 1.84406 0.00000 0.00000 0.00003 0.00003 1.84410 A19 1.98562 0.00000 0.00000 0.00000 0.00000 1.98562 A20 1.90529 -0.00000 0.00000 -0.00001 -0.00001 1.90529 A21 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A22 1.90680 -0.00000 0.00000 -0.00001 -0.00001 1.90680 A23 1.90660 -0.00000 0.00000 -0.00001 -0.00001 1.90658 A24 1.84875 0.00000 0.00000 0.00003 0.00003 1.84878 A25 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A26 1.90542 -0.00000 0.00000 -0.00001 -0.00001 1.90541 A27 1.90559 -0.00000 0.00000 -0.00002 -0.00002 1.90557 A28 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A29 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A30 1.84984 0.00000 0.00000 0.00002 0.00002 1.84986 A31 1.94586 0.00000 0.00000 0.00001 0.00001 1.94587 A32 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A33 1.94047 0.00000 0.00000 0.00000 0.00000 1.94048 A34 1.87879 -0.00000 0.00000 -0.00001 -0.00001 1.87878 A35 1.87882 -0.00000 0.00000 -0.00001 -0.00001 1.87881 A36 1.87627 -0.00000 0.00000 -0.00000 -0.00000 1.87627 D1 -3.12629 0.00000 0.00000 0.00002 0.00002 -3.12627 D2 -0.99478 -0.00000 0.00000 0.00001 0.00001 -0.99477 D3 1.00985 0.00000 0.00000 0.00003 0.00003 1.00988 D4 -1.02913 0.00000 0.00000 0.00002 0.00002 -1.02911 D5 1.10237 -0.00000 0.00000 0.00001 0.00001 1.10238 D6 3.10700 0.00000 0.00000 0.00004 0.00004 3.10704 D7 1.05893 0.00000 0.00000 0.00002 0.00002 1.05895 D8 -3.09275 -0.00000 0.00000 0.00001 0.00001 -3.09274 D9 -1.08812 0.00000 0.00000 0.00003 0.00003 -1.08809 D10 2.07453 -0.00000 0.00000 0.00031 0.00031 2.07484 D11 -2.07142 -0.00000 0.00000 0.00029 0.00029 -2.07114 D12 -0.05265 -0.00000 0.00000 0.00032 0.00032 -0.05233 D13 -0.05328 0.00000 0.00000 0.00032 0.00032 -0.05296 D14 2.08396 -0.00000 0.00000 0.00029 0.00029 2.08425 D15 -2.18045 0.00000 0.00000 0.00032 0.00032 -2.18013 D16 -2.07045 -0.00000 0.00000 0.00029 0.00029 -2.07016 D17 0.06679 -0.00000 0.00000 0.00026 0.00026 0.06705 D18 2.08556 -0.00000 0.00000 0.00029 0.00029 2.08586 D19 -3.12706 -0.00000 0.00000 -0.00002 -0.00002 -3.12708 D20 -0.99238 -0.00000 0.00000 -0.00004 -0.00004 -0.99241 D21 1.02134 0.00000 0.00000 -0.00000 -0.00000 1.02133 D22 1.00712 0.00000 0.00000 0.00001 0.00001 1.00713 D23 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D24 -1.12767 0.00000 0.00000 0.00003 0.00003 -1.12764 D25 -0.99350 -0.00000 0.00000 -0.00002 -0.00002 -0.99352 D26 1.14118 -0.00000 0.00000 -0.00004 -0.00004 1.14115 D27 -3.12829 0.00000 0.00000 -0.00001 -0.00001 -3.12829 D28 -3.14061 -0.00000 0.00000 -0.00001 -0.00001 -3.14062 D29 -1.00667 -0.00000 0.00000 -0.00001 -0.00001 -1.00668 D30 1.00830 -0.00000 0.00000 0.00000 0.00000 1.00830 D31 1.00872 0.00000 0.00000 0.00001 0.00001 1.00873 D32 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D33 -1.12555 0.00000 0.00000 0.00001 0.00001 -1.12553 D34 -1.00626 -0.00000 0.00000 -0.00002 -0.00002 -1.00628 D35 1.12768 -0.00000 0.00000 -0.00002 -0.00002 1.12766 D36 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D37 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 D38 -1.04509 0.00000 0.00000 0.00005 0.00005 -1.04504 D39 1.04476 0.00000 0.00000 0.00005 0.00005 1.04480 D40 1.01020 0.00000 0.00000 0.00006 0.00006 1.01026 D41 3.10686 0.00000 0.00000 0.00006 0.00006 3.10692 D42 -1.08648 0.00000 0.00000 0.00006 0.00006 -1.08642 D43 -1.01017 -0.00000 0.00000 0.00003 0.00003 -1.01014 D44 1.08648 -0.00000 0.00000 0.00003 0.00003 1.08652 D45 -3.10686 -0.00000 0.00000 0.00003 0.00003 -3.10683 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy= 4.188989D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5476 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,13) 1.097 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R15 R(5,10) 1.096 -DE/DX = 0.0 ! ! R16 R(5,11) 1.096 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.551 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.0893 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1389 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.6858 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6957 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.4921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6579 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9244 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.0203 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3064 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.9421 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.6776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.839 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.0484 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.4059 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.8171 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7432 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.6571 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.7678 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.1653 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.1941 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.2519 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.2399 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9254 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.3244 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1726 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.1823 -DE/DX = 0.0 ! ! A28 A(6,5,10) 109.4509 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4601 -DE/DX = 0.0 ! ! A30 A(10,5,11) 105.9879 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.4894 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.1812 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.1808 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6468 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.6483 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.5024 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.1229 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -56.9969 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.8599 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -58.9647 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 63.1613 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0181 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.6725 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -177.2015 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.3447 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.8618 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -118.6838 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -3.0164 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -3.0525 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 119.4019 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -124.9307 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -118.6278 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 3.8267 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 119.494 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1674 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -56.859 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 58.5183 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 57.7038 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) -179.9878 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -64.6105 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -56.9234 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 65.385 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -179.2376 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.9437 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -57.6779 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 57.7716 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 57.7956 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -179.9385 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -64.4891 -DE/DX = 0.0 ! ! D34 D(13,4,5,6) -57.6547 -DE/DX = 0.0 ! ! D35 D(13,4,5,10) 64.6112 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) -179.9394 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) 179.9913 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) -59.8792 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 59.8601 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 57.8804 -DE/DX = 0.0 ! ! D41 D(10,5,6,8) 178.0099 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) -62.2508 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) -57.8786 -DE/DX = 0.0 ! ! D44 D(11,5,6,8) 62.251 -DE/DX = 0.0 ! ! D45 D(11,5,6,9) -178.0098 -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 0.304383D-01 0.773665D-01 0.258067D+00 x -0.249030D-02 -0.632972D-02 -0.211137D-01 y -0.252123D-01 -0.640833D-01 -0.213759D+00 z 0.168709D-01 0.428816D-01 0.143038D+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 0.757103D+02 0.112191D+02 0.124829D+02 aniso 0.216047D+02 0.320149D+01 0.356214D+01 xx 0.772001D+02 0.114399D+02 0.127286D+02 yx 0.477201D+01 0.707139D+00 0.786798D+00 yy 0.722238D+02 0.107025D+02 0.119081D+02 zx 0.890531D+01 0.131963D+01 0.146829D+01 zy 0.665812D+01 0.986631D+00 0.109778D+01 zz 0.777071D+02 0.115150D+02 0.128122D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11410950 -0.08994674 0.01048646 6 0.22359490 2.30106491 1.60246249 6 3.01429730 3.11749708 1.91637588 6 3.59492504 5.73903352 0.83542190 6 6.36289742 6.52723012 1.11335680 6 6.92073019 9.14834388 0.03023600 1 8.90973422 9.65352594 0.25859517 1 6.48078847 9.23169824 -1.98745468 1 5.79299247 10.60134067 0.97284844 1 6.88460611 6.48371051 3.11725955 1 7.56698064 5.12432228 0.17981002 1 3.07054205 5.77975008 -1.17034470 1 2.38796300 7.14315713 1.76748554 1 3.54088575 3.08897217 3.91696339 1 4.24487047 1.73022923 0.99472859 1 -0.84657369 3.84326437 0.73233134 1 -0.63640219 2.00190478 3.45803966 1 -2.10764711 -0.59047049 -0.19331162 1 0.66696156 0.16311311 -1.88663542 1 0.85322084 -1.70082200 0.87069944 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304383D-01 0.773665D-01 0.258067D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.304383D-01 0.773665D-01 0.258067D+00 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 0.757103D+02 0.112191D+02 0.124829D+02 aniso 0.216047D+02 0.320149D+01 0.356214D+01 xx 0.781831D+02 0.115855D+02 0.128906D+02 yx 0.101953D+02 0.151079D+01 0.168098D+01 yy 0.812807D+02 0.120446D+02 0.134014D+02 zx 0.167561D+00 0.248300D-01 0.276271D-01 zy -0.836035D+00 -0.123888D+00 -0.137844D+00 zz 0.676673D+02 0.100273D+02 0.111568D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\09-Mar-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H14 n-hexane eclipsed conformer\\0,1\C,-0.0585027794,-0. 0285504534,-0.04129022\C,-0.004657944,-0.0273953746,1.4882983536\C,1.4 333301818,0.0119446545,2.0590530238\C,1.7255752134,1.2472384089,2.9162 188571\C,3.1537960746,1.2945270641,3.463060489\C,3.4341340412,2.531171 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FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 22 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 22 minutes 53.2 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 21:17:43 2025.