Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236699/Gau-2756367.inp" -scrdir="/scratch/webmo-1704971/236699/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2756369. 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 10-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C6H14 2,2-dimethylbutane ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 H 14 B16 2 A15 1 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 1.54551 B2 1.54769 B3 1.53513 B4 1.11488 B5 1.11361 B6 1.11361 B7 1.11589 B8 1.11589 B9 1.54176 B10 1.11294 B11 1.11388 B12 1.11394 B13 1.54176 B14 1.11294 B15 1.11394 B16 1.11388 B17 1.11401 B18 1.11664 B19 1.11664 A1 108.3288 A2 116.13977 A3 110.57595 A4 111.96703 A5 111.96703 A6 108.864 A7 108.864 A8 108.51895 A9 111.95529 A10 111.31585 A11 111.22362 A12 108.51895 A13 111.95529 A14 111.22362 A15 111.31585 A16 111.56452 A17 111.27137 A18 111.27137 D1 -180. D2 -180. D3 -61.11746 D4 61.11746 D5 -57.79556 D6 57.79556 D7 120.78754 D8 175.05335 D9 -64.17117 D10 55.74725 D11 -120.78754 D12 -175.05335 D13 -55.74725 D14 64.17117 D15 -180. D16 -60.28169 D17 60.28169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5455 estimate D2E/DX2 ! ! R2 R(1,18) 1.114 estimate D2E/DX2 ! ! R3 R(1,19) 1.1166 estimate D2E/DX2 ! ! R4 R(1,20) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5477 estimate D2E/DX2 ! ! R6 R(2,10) 1.5418 estimate D2E/DX2 ! ! R7 R(2,14) 1.5418 estimate D2E/DX2 ! ! R8 R(3,4) 1.5351 estimate D2E/DX2 ! ! R9 R(3,8) 1.1159 estimate D2E/DX2 ! ! R10 R(3,9) 1.1159 estimate D2E/DX2 ! ! R11 R(4,5) 1.1149 estimate D2E/DX2 ! ! R12 R(4,6) 1.1136 estimate D2E/DX2 ! ! R13 R(4,7) 1.1136 estimate D2E/DX2 ! ! R14 R(10,11) 1.1129 estimate D2E/DX2 ! ! R15 R(10,12) 1.1139 estimate D2E/DX2 ! ! R16 R(10,13) 1.1139 estimate D2E/DX2 ! ! R17 R(14,15) 1.1129 estimate D2E/DX2 ! ! R18 R(14,16) 1.1139 estimate D2E/DX2 ! ! R19 R(14,17) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.5645 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.2714 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.2714 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.2347 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.2347 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.0564 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3288 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.5189 estimate D2E/DX2 ! ! A9 A(1,2,14) 108.5189 estimate D2E/DX2 ! ! A10 A(3,2,10) 111.1522 estimate D2E/DX2 ! ! A11 A(3,2,14) 111.1522 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.0932 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.1398 estimate D2E/DX2 ! ! A14 A(2,3,8) 108.864 estimate D2E/DX2 ! ! A15 A(2,3,9) 108.864 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.0769 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.0769 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.3947 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.5759 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.967 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.967 estimate D2E/DX2 ! ! A22 A(5,4,6) 106.7326 estimate D2E/DX2 ! ! A23 A(5,4,7) 106.7326 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.5918 estimate D2E/DX2 ! ! A25 A(2,10,11) 111.9553 estimate D2E/DX2 ! ! A26 A(2,10,12) 111.3158 estimate D2E/DX2 ! ! A27 A(2,10,13) 111.2236 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.8299 estimate D2E/DX2 ! ! A29 A(11,10,13) 106.7285 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.55 estimate D2E/DX2 ! ! A31 A(2,14,15) 111.9553 estimate D2E/DX2 ! ! A32 A(2,14,16) 111.2236 estimate D2E/DX2 ! ! A33 A(2,14,17) 111.3158 estimate D2E/DX2 ! ! A34 A(15,14,16) 106.7285 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.8299 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.55 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,10) -59.2125 estimate D2E/DX2 ! ! D3 D(18,1,2,14) 59.2125 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.2817 estimate D2E/DX2 ! ! D5 D(19,1,2,10) 60.5059 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 178.9308 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.2817 estimate D2E/DX2 ! ! D8 D(20,1,2,10) -178.9308 estimate D2E/DX2 ! ! D9 D(20,1,2,14) -60.5059 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -57.7956 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 57.7956 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.8603 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -176.9353 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -61.3441 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.8603 estimate D2E/DX2 ! ! D17 D(14,2,3,8) 61.3441 estimate D2E/DX2 ! ! D18 D(14,2,3,9) 176.9353 estimate D2E/DX2 ! ! D19 D(1,2,10,11) 175.0533 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -64.1712 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 55.7473 estimate D2E/DX2 ! ! D22 D(3,2,10,11) -65.9208 estimate D2E/DX2 ! ! D23 D(3,2,10,12) 54.8546 estimate D2E/DX2 ! ! D24 D(3,2,10,13) 174.7731 estimate D2E/DX2 ! ! D25 D(14,2,10,11) 56.9925 estimate D2E/DX2 ! ! D26 D(14,2,10,12) 177.768 estimate D2E/DX2 ! ! D27 D(14,2,10,13) -62.3136 estimate D2E/DX2 ! ! D28 D(1,2,14,15) -175.0533 estimate D2E/DX2 ! ! D29 D(1,2,14,16) -55.7473 estimate D2E/DX2 ! ! D30 D(1,2,14,17) 64.1712 estimate D2E/DX2 ! ! D31 D(3,2,14,15) 65.9208 estimate D2E/DX2 ! ! D32 D(3,2,14,16) -174.7731 estimate D2E/DX2 ! ! D33 D(3,2,14,17) -54.8546 estimate D2E/DX2 ! ! D34 D(10,2,14,15) -56.9925 estimate D2E/DX2 ! ! D35 D(10,2,14,16) 62.3136 estimate D2E/DX2 ! ! D36 D(10,2,14,17) -177.768 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D38 D(2,3,4,6) -61.1175 estimate D2E/DX2 ! ! D39 D(2,3,4,7) 61.1175 estimate D2E/DX2 ! ! D40 D(8,3,4,5) 57.3814 estimate D2E/DX2 ! ! D41 D(8,3,4,6) 176.264 estimate D2E/DX2 ! ! D42 D(8,3,4,7) -61.5011 estimate D2E/DX2 ! ! D43 D(9,3,4,5) -57.3814 estimate D2E/DX2 ! ! D44 D(9,3,4,6) 61.5011 estimate D2E/DX2 ! ! D45 D(9,3,4,7) -176.264 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. 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 1.545506 3 6 0 1.469170 0.000000 2.032207 4 6 0 1.677803 0.000000 3.553094 5 1 0 2.765132 0.000000 3.799430 6 1 0 1.240206 0.904298 4.033596 7 1 0 1.240206 -0.904298 4.033596 8 1 0 1.988629 -0.893495 1.611455 9 1 0 1.988629 0.893495 1.611455 10 6 0 -0.748295 1.255897 2.035196 11 1 0 -0.859529 1.268695 3.142492 12 1 0 -0.215928 2.187171 1.735110 13 1 0 -1.776367 1.304533 1.609091 14 6 0 -0.748295 -1.255897 2.035196 15 1 0 -0.859529 -1.268695 3.142492 16 1 0 -1.776367 -1.304533 1.609091 17 1 0 -0.215928 -2.187171 1.735110 18 1 0 -1.036038 0.000000 -0.409454 19 1 0 0.515848 0.903707 -0.405103 20 1 0 0.515848 -0.903707 -0.405103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545506 0.000000 3 C 2.507653 1.547688 0.000000 4 C 3.929313 2.616378 1.535130 0.000000 5 H 4.699109 3.567370 2.191482 1.114884 0.000000 6 H 4.315757 2.923432 2.208107 1.113610 1.788292 7 H 4.315757 2.923432 2.208107 1.113610 1.788292 8 H 2.711045 2.181130 1.115887 2.159840 2.487675 9 H 2.711045 2.181130 1.115887 2.159840 2.487675 10 C 2.505842 1.541758 2.548418 3.125258 4.127222 11 H 3.496231 2.213309 2.874918 2.866397 3.896064 12 H 2.800170 2.205968 2.776966 3.416870 4.234602 13 H 2.728820 2.204843 3.523400 4.172798 5.208129 14 C 2.505842 1.541758 2.548418 3.125258 4.127222 15 H 3.496231 2.213309 2.874918 2.866397 3.896064 16 H 2.728820 2.204843 3.523400 4.172798 5.208129 17 H 2.800170 2.205968 2.776966 3.416870 4.234602 18 H 1.114014 2.212520 3.498253 4.802783 5.671296 19 H 1.116644 2.210805 2.768752 4.223049 4.853252 20 H 1.116644 2.210805 2.768752 4.223049 4.853252 6 7 8 9 10 6 H 0.000000 7 H 1.808595 0.000000 8 H 3.107887 2.535157 0.000000 9 H 2.535157 3.107887 1.786990 0.000000 10 C 2.841013 3.551643 3.505737 2.793142 0.000000 11 H 2.309921 3.150372 3.889877 3.255280 1.112942 12 H 3.008176 4.118318 3.790233 2.559094 1.113884 13 H 3.890774 4.456105 4.359648 3.787368 1.113941 14 C 3.551643 2.841013 2.793142 3.505737 2.511793 15 H 3.150372 2.309921 3.255280 3.889877 2.758992 16 H 4.456105 3.890774 3.787368 4.359648 2.791827 17 H 4.118318 3.008176 2.559094 3.790233 3.496882 18 H 5.073434 5.073434 3.745800 3.745800 2.763402 19 H 4.497414 4.847228 3.076609 2.497137 2.770768 20 H 4.847228 4.497414 2.497137 3.076609 3.495283 11 12 13 14 15 11 H 0.000000 12 H 1.799595 0.000000 13 H 1.786951 1.797192 0.000000 14 C 2.758992 3.496882 2.791827 0.000000 15 H 2.537390 3.786549 3.132637 1.112942 0.000000 16 H 3.132637 3.826598 2.609067 1.113941 1.786951 17 H 3.786549 4.374343 3.826598 1.113884 1.799595 18 H 3.775852 3.171034 2.514840 2.763402 3.775852 19 H 3.822342 2.600632 3.077643 3.495283 4.381372 20 H 4.381372 3.830083 3.766637 2.770768 3.822342 16 17 18 19 20 16 H 0.000000 17 H 1.797192 0.000000 18 H 2.514840 3.171034 0.000000 19 H 3.766637 3.830083 1.795844 0.000000 20 H 3.077643 2.600632 1.795844 1.807415 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900976 1.672855 -0.000000 2 6 0 -0.367637 0.222291 -0.000000 3 6 0 1.179237 0.272484 0.000000 4 6 0 1.899897 -1.082977 0.000000 5 1 0 3.005439 -0.938954 0.000000 6 1 0 1.654998 -1.684971 0.904298 7 1 0 1.654998 -1.684971 -0.904298 8 1 0 1.521588 0.846650 -0.893495 9 1 0 1.521588 0.846650 0.893495 10 6 0 -0.900976 -0.495547 1.255897 11 1 0 -0.623260 -1.573206 1.268695 12 1 0 -0.504870 -0.030181 2.187171 13 1 0 -2.012938 -0.450395 1.304533 14 6 0 -0.900976 -0.495547 -1.255897 15 1 0 -0.623260 -1.573206 -1.268695 16 1 0 -2.012938 -0.450395 -1.304533 17 1 0 -0.504870 -0.030181 -2.187171 18 1 0 -2.014668 1.699630 -0.000000 19 1 0 -0.556613 2.231087 0.903707 20 1 0 -0.556613 2.231087 -0.903707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2457166 2.4668888 2.4563096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 263.8547871813 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.70D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 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. Initial guess 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 of the initial guess is 1-A'. 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) = -237.153550834 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0069 ********************************************************************** 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 -- -10.18324 -10.16792 -10.16247 -10.16115 -10.16089 Alpha occ. eigenvalues -- -10.16088 -0.82329 -0.73447 -0.67980 -0.67916 Alpha occ. eigenvalues -- -0.61952 -0.52664 -0.45689 -0.45648 -0.43627 Alpha occ. eigenvalues -- -0.42172 -0.39749 -0.37915 -0.37505 -0.36090 Alpha occ. eigenvalues -- -0.35658 -0.34362 -0.31916 -0.31723 -0.31387 Alpha virt. eigenvalues -- 0.00008 0.01863 0.02388 0.02621 0.04588 Alpha virt. eigenvalues -- 0.04869 0.05210 0.05923 0.05999 0.07051 Alpha virt. eigenvalues -- 0.07795 0.08905 0.09356 0.09586 0.09644 Alpha virt. eigenvalues -- 0.10269 0.12140 0.12435 0.12727 0.14610 Alpha virt. eigenvalues -- 0.15448 0.16586 0.17075 0.17719 0.19239 Alpha virt. eigenvalues -- 0.19716 0.20155 0.20990 0.22121 0.22203 Alpha virt. eigenvalues -- 0.22763 0.24189 0.24748 0.25315 0.25394 Alpha virt. eigenvalues -- 0.25988 0.26040 0.26114 0.27850 0.29426 Alpha virt. eigenvalues -- 0.30200 0.31151 0.38366 0.38731 0.40630 Alpha virt. eigenvalues -- 0.41459 0.42611 0.43631 0.44175 0.47046 Alpha virt. eigenvalues -- 0.49536 0.49882 0.50426 0.52100 0.52670 Alpha virt. eigenvalues -- 0.54441 0.56829 0.58136 0.58267 0.58482 Alpha virt. eigenvalues -- 0.59392 0.59821 0.60569 0.61574 0.63140 Alpha virt. eigenvalues -- 0.63804 0.63830 0.64393 0.66729 0.66731 Alpha virt. eigenvalues -- 0.70458 0.71776 0.72267 0.72800 0.74249 Alpha virt. eigenvalues -- 0.75638 0.75719 0.81319 0.82789 0.84913 Alpha virt. eigenvalues -- 0.87587 0.89692 0.91963 0.93495 0.95585 Alpha virt. eigenvalues -- 0.98614 1.03264 1.05742 1.06984 1.07693 Alpha virt. eigenvalues -- 1.10468 1.12344 1.13583 1.14127 1.19175 Alpha virt. eigenvalues -- 1.20278 1.21846 1.23246 1.24454 1.25605 Alpha virt. eigenvalues -- 1.26391 1.30192 1.34497 1.36252 1.37150 Alpha virt. eigenvalues -- 1.37780 1.41840 1.46967 1.47362 1.47495 Alpha virt. eigenvalues -- 1.49375 1.49809 1.50568 1.53334 1.56435 Alpha virt. eigenvalues -- 1.71371 1.72272 1.76815 1.80716 1.84183 Alpha virt. eigenvalues -- 1.85063 1.85551 1.88290 1.89553 1.92282 Alpha virt. eigenvalues -- 1.98302 1.99345 2.03289 2.07563 2.11243 Alpha virt. eigenvalues -- 2.14629 2.17566 2.19223 2.21229 2.22724 Alpha virt. eigenvalues -- 2.25065 2.27429 2.28826 2.28856 2.30627 Alpha virt. eigenvalues -- 2.32266 2.33008 2.33952 2.36390 2.36545 Alpha virt. eigenvalues -- 2.37308 2.38596 2.39950 2.42017 2.44306 Alpha virt. eigenvalues -- 2.45177 2.47101 2.49689 2.64349 2.66066 Alpha virt. eigenvalues -- 2.67770 2.71769 2.72855 2.74156 2.75554 Alpha virt. eigenvalues -- 2.77562 2.79228 2.86642 2.87259 2.90828 Alpha virt. eigenvalues -- 2.93832 2.96347 2.99748 3.14252 3.15502 Alpha virt. eigenvalues -- 3.18975 3.22937 3.23638 3.24185 3.25880 Alpha virt. eigenvalues -- 3.28182 3.30883 3.31472 3.34033 3.34640 Alpha virt. eigenvalues -- 3.42633 3.47439 3.48713 3.55714 3.56910 Alpha virt. eigenvalues -- 3.57495 3.60443 3.61600 3.63068 3.66433 Alpha virt. eigenvalues -- 3.66885 3.67854 3.70789 3.70953 3.73871 Alpha virt. eigenvalues -- 3.74169 3.82238 3.91772 3.92735 3.95193 Alpha virt. eigenvalues -- 3.96444 4.01504 4.15394 4.17441 4.17894 Alpha virt. eigenvalues -- 4.19595 4.19616 4.23061 4.25732 4.31476 Alpha virt. eigenvalues -- 4.32007 4.40468 4.47875 4.48465 4.54830 Alpha virt. eigenvalues -- 23.75039 23.89174 23.93866 23.99594 24.01745 Alpha virt. eigenvalues -- 24.05561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446224 0.085410 0.054727 -0.076513 0.000996 -0.000867 2 C 0.085410 4.869212 0.048830 0.098254 0.005425 0.006920 3 C 0.054727 0.048830 5.375820 0.118086 -0.039436 -0.058610 4 C -0.076513 0.098254 0.118086 5.224502 0.405799 0.430130 5 H 0.000996 0.005425 -0.039436 0.405799 0.575067 -0.030013 6 H -0.000867 0.006920 -0.058610 0.430130 -0.030013 0.578078 7 H -0.000867 0.006920 -0.058610 0.430130 -0.030013 -0.034777 8 H -0.014235 -0.014212 0.401734 -0.038221 -0.005672 0.007517 9 H -0.014235 -0.014212 0.401734 -0.038221 -0.005672 -0.006753 10 C -0.068804 0.274707 -0.046066 -0.026026 0.002006 -0.002220 11 H 0.025487 -0.030260 -0.015805 0.002056 0.000140 -0.001999 12 H -0.012348 0.000125 -0.012555 -0.005523 -0.000060 0.000086 13 H -0.019874 -0.013641 0.026352 0.000977 0.000019 0.000018 14 C -0.068804 0.274707 -0.046066 -0.026026 0.002006 -0.003987 15 H 0.025487 -0.030260 -0.015805 0.002056 0.000140 -0.000350 16 H -0.019874 -0.013641 0.026352 0.000977 0.000019 -0.000077 17 H -0.012348 0.000125 -0.012555 -0.005523 -0.000060 0.000086 18 H 0.411757 -0.032081 0.027142 -0.000757 0.000017 -0.000005 19 H 0.390846 -0.001046 -0.021905 0.000091 -0.000019 0.000027 20 H 0.390846 -0.001046 -0.021905 0.000091 -0.000019 0.000013 7 8 9 10 11 12 1 C -0.000867 -0.014235 -0.014235 -0.068804 0.025487 -0.012348 2 C 0.006920 -0.014212 -0.014212 0.274707 -0.030260 0.000125 3 C -0.058610 0.401734 0.401734 -0.046066 -0.015805 -0.012555 4 C 0.430130 -0.038221 -0.038221 -0.026026 0.002056 -0.005523 5 H -0.030013 -0.005672 -0.005672 0.002006 0.000140 -0.000060 6 H -0.034777 0.007517 -0.006753 -0.002220 -0.001999 0.000086 7 H 0.578078 -0.006753 0.007517 -0.003987 -0.000350 0.000086 8 H -0.006753 0.601149 -0.037218 0.018428 -0.000231 0.000017 9 H 0.007517 -0.037218 0.601149 -0.013916 -0.000405 0.001187 10 C -0.003987 0.018428 -0.013916 5.316658 0.404913 0.384718 11 H -0.000350 -0.000231 -0.000405 0.404913 0.572739 -0.030653 12 H 0.000086 0.000017 0.001187 0.384718 -0.030653 0.563940 13 H -0.000077 -0.000298 -0.000096 0.399696 -0.030363 -0.029482 14 C -0.002220 -0.013916 0.018428 -0.144209 -0.014143 0.021791 15 H -0.001999 -0.000405 -0.000231 -0.014143 0.002058 0.000052 16 H 0.000018 -0.000096 -0.000298 -0.017832 -0.000001 -0.000007 17 H 0.000086 0.001187 0.000017 0.021791 0.000052 -0.000429 18 H -0.000005 0.000030 0.000030 -0.017085 0.000038 -0.000024 19 H 0.000013 -0.000162 0.002900 -0.028093 0.000010 0.001494 20 H 0.000027 0.002900 -0.000162 0.030566 -0.000450 -0.000114 13 14 15 16 17 18 1 C -0.019874 -0.068804 0.025487 -0.019874 -0.012348 0.411757 2 C -0.013641 0.274707 -0.030260 -0.013641 0.000125 -0.032081 3 C 0.026352 -0.046066 -0.015805 0.026352 -0.012555 0.027142 4 C 0.000977 -0.026026 0.002056 0.000977 -0.005523 -0.000757 5 H 0.000019 0.002006 0.000140 0.000019 -0.000060 0.000017 6 H 0.000018 -0.003987 -0.000350 -0.000077 0.000086 -0.000005 7 H -0.000077 -0.002220 -0.001999 0.000018 0.000086 -0.000005 8 H -0.000298 -0.013916 -0.000405 -0.000096 0.001187 0.000030 9 H -0.000096 0.018428 -0.000231 -0.000298 0.000017 0.000030 10 C 0.399696 -0.144209 -0.014143 -0.017832 0.021791 -0.017085 11 H -0.030363 -0.014143 0.002058 -0.000001 0.000052 0.000038 12 H -0.029482 0.021791 0.000052 -0.000007 -0.000429 -0.000024 13 H 0.563007 -0.017832 -0.000001 0.001503 -0.000007 0.002152 14 C -0.017832 5.316658 0.404913 0.399696 0.384718 -0.017085 15 H -0.000001 0.404913 0.572739 -0.030363 -0.030653 0.000038 16 H 0.001503 0.399696 -0.030363 0.563007 -0.029482 0.002152 17 H -0.000007 0.384718 -0.030653 -0.029482 0.563940 -0.000024 18 H 0.002152 -0.017085 0.000038 0.002152 -0.000024 0.565911 19 H -0.000093 0.030566 -0.000450 0.000069 -0.000114 -0.030719 20 H 0.000069 -0.028093 0.000010 -0.000093 0.001494 -0.030719 19 20 1 C 0.390846 0.390846 2 C -0.001046 -0.001046 3 C -0.021905 -0.021905 4 C 0.000091 0.000091 5 H -0.000019 -0.000019 6 H 0.000027 0.000013 7 H 0.000013 0.000027 8 H -0.000162 0.002900 9 H 0.002900 -0.000162 10 C -0.028093 0.030566 11 H 0.000010 -0.000450 12 H 0.001494 -0.000114 13 H -0.000093 0.000069 14 C 0.030566 -0.028093 15 H -0.000450 0.000010 16 H 0.000069 -0.000093 17 H -0.000114 0.001494 18 H -0.030719 -0.030719 19 H 0.565868 -0.028555 20 H -0.028555 0.565868 Mulliken charges: 1 1 C -0.523014 2 C 0.479763 3 C -0.131461 4 C -0.496338 5 H 0.119327 6 H 0.116782 7 H 0.116782 8 H 0.098454 9 H 0.098454 10 C -0.471102 11 H 0.117167 12 H 0.117699 13 H 0.117970 14 C -0.471102 15 H 0.117167 16 H 0.117970 17 H 0.117699 18 H 0.119233 19 H 0.119274 20 H 0.119274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165232 2 C 0.479763 3 C 0.065447 4 C -0.143447 10 C -0.118266 14 C -0.118266 Electronic spatial extent (au): = 711.3332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0503 Y= -0.0003 Z= -0.0000 Tot= 0.0503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7649 YY= -43.4753 ZZ= -42.7966 XY= 0.2865 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2474 YY= -0.4630 ZZ= 0.2157 XY= 0.2865 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5169 YYY= -2.1795 ZZZ= -0.0000 XYY= 0.5066 XXY= 0.9466 XXZ= 0.0000 XZZ= 2.1004 YZZ= 1.5820 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.3439 YYYY= -331.5672 ZZZZ= -254.7280 XXXY= 59.4629 XXXZ= -0.0000 YYYX= 62.0216 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -136.0777 XXZZ= -120.9129 YYZZ= -94.4931 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.3186 N-N= 2.638547871813D+02 E-N=-1.075569046760D+03 KE= 2.355229632600D+02 Symmetry A' KE= 1.883378606004D+02 Symmetry A" KE= 4.718510265956D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001423684 0.000000000 -0.011402673 2 6 -0.004610062 -0.000000000 -0.004916207 3 6 0.010403603 0.000000000 -0.001974424 4 6 0.004033922 -0.000000000 0.011437888 5 1 -0.012692945 -0.000000000 -0.003531408 6 1 0.004390101 -0.011469232 -0.004982167 7 1 0.004390100 0.011469232 -0.004982166 8 1 -0.006145325 0.009957217 0.002778541 9 1 -0.006145325 -0.009957218 0.002778541 10 6 -0.005405957 0.009603316 0.004907755 11 1 0.001877244 0.000087187 -0.012401746 12 1 -0.005829471 -0.010005934 0.003203433 13 1 0.011801800 -0.001184776 0.003950876 14 6 -0.005405956 -0.009603317 0.004907755 15 1 0.001877244 -0.000087187 -0.012401746 16 1 0.011801800 0.001184776 0.003950876 17 1 -0.005829471 0.010005933 0.003203434 18 1 0.011169060 0.000000000 0.005488741 19 1 -0.005552023 -0.011520477 0.004992348 20 1 -0.005552024 0.011520476 0.004992349 ------------------------------------------------------------------- Cartesian Forces: Max 0.012692945 RMS 0.007058909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013700018 RMS 0.004815466 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00301 Eigenvalues --- 0.03145 0.04361 0.04693 0.04824 0.05036 Eigenvalues --- 0.05254 0.05295 0.05295 0.05359 0.05368 Eigenvalues --- 0.05384 0.05384 0.05515 0.08864 0.12589 Eigenvalues --- 0.14243 0.14510 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21981 Eigenvalues --- 0.27849 0.28037 0.28364 0.28364 0.28955 Eigenvalues --- 0.31907 0.31907 0.31985 0.31985 0.32088 Eigenvalues --- 0.32179 0.32186 0.32186 0.32192 0.32192 Eigenvalues --- 0.32221 0.32221 0.32291 0.32291 RFO step: Lambda=-7.28988612D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01932751 RMS(Int)= 0.00013857 Iteration 2 RMS(Cart)= 0.00015515 RMS(Int)= 0.00004287 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004287 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92058 -0.00407 0.00000 -0.01415 -0.01415 2.90643 R2 2.10518 -0.01240 0.00000 -0.03769 -0.03769 2.06749 R3 2.11015 -0.01370 0.00000 -0.04198 -0.04198 2.06817 R4 2.11015 -0.01370 0.00000 -0.04198 -0.04198 2.06817 R5 2.92471 -0.00120 0.00000 -0.00418 -0.00418 2.92052 R6 2.91350 -0.00252 0.00000 -0.00865 -0.00865 2.90485 R7 2.91350 -0.00252 0.00000 -0.00865 -0.00865 2.90485 R8 2.90098 -0.00202 0.00000 -0.00682 -0.00682 2.89416 R9 2.10872 -0.01188 0.00000 -0.03632 -0.03632 2.07240 R10 2.10872 -0.01188 0.00000 -0.03632 -0.03632 2.07240 R11 2.10682 -0.01316 0.00000 -0.04010 -0.04010 2.06673 R12 2.10442 -0.01319 0.00000 -0.04003 -0.04003 2.06439 R13 2.10442 -0.01319 0.00000 -0.04003 -0.04003 2.06439 R14 2.10316 -0.01252 0.00000 -0.03793 -0.03793 2.06522 R15 2.10494 -0.01201 0.00000 -0.03650 -0.03650 2.06844 R16 2.10504 -0.01246 0.00000 -0.03784 -0.03784 2.06720 R17 2.10316 -0.01252 0.00000 -0.03793 -0.03793 2.06522 R18 2.10504 -0.01246 0.00000 -0.03784 -0.03784 2.06720 R19 2.10494 -0.01201 0.00000 -0.03650 -0.03650 2.06844 A1 1.94717 -0.00126 0.00000 -0.00586 -0.00586 1.94131 A2 1.94205 0.00011 0.00000 -0.00017 -0.00017 1.94188 A3 1.94205 0.00011 0.00000 -0.00017 -0.00017 1.94188 A4 1.87160 0.00080 0.00000 0.00633 0.00634 1.87793 A5 1.87160 0.00080 0.00000 0.00633 0.00634 1.87793 A6 1.88594 -0.00050 0.00000 -0.00606 -0.00607 1.87987 A7 1.89069 -0.00038 0.00000 -0.00697 -0.00696 1.88373 A8 1.89401 0.00019 0.00000 0.00330 0.00326 1.89727 A9 1.89401 0.00019 0.00000 0.00330 0.00326 1.89727 A10 1.93997 -0.00021 0.00000 -0.00336 -0.00335 1.93663 A11 1.93997 -0.00021 0.00000 -0.00336 -0.00335 1.93663 A12 1.90403 0.00043 0.00000 0.00728 0.00726 1.91130 A13 2.02702 0.00288 0.00000 0.01538 0.01538 2.04240 A14 1.90004 -0.00185 0.00000 -0.01349 -0.01364 1.88639 A15 1.90004 -0.00185 0.00000 -0.01349 -0.01364 1.88639 A16 1.88630 0.00031 0.00000 0.00949 0.00955 1.89585 A17 1.88630 0.00031 0.00000 0.00949 0.00955 1.89585 A18 1.85694 0.00003 0.00000 -0.00920 -0.00942 1.84752 A19 1.92991 -0.00097 0.00000 -0.00369 -0.00369 1.92623 A20 1.95419 0.00078 0.00000 0.00357 0.00358 1.95777 A21 1.95419 0.00078 0.00000 0.00357 0.00358 1.95777 A22 1.86283 0.00035 0.00000 0.00413 0.00414 1.86697 A23 1.86283 0.00035 0.00000 0.00413 0.00414 1.86697 A24 1.89528 -0.00134 0.00000 -0.01180 -0.01179 1.88349 A25 1.95399 0.00016 0.00000 0.00205 0.00205 1.95604 A26 1.94283 0.00024 0.00000 0.00049 0.00048 1.94331 A27 1.94122 -0.00142 0.00000 -0.00864 -0.00864 1.93257 A28 1.88199 -0.00018 0.00000 -0.00080 -0.00080 1.88119 A29 1.86276 0.00090 0.00000 0.00716 0.00717 1.86993 A30 1.87710 0.00037 0.00000 0.00012 0.00011 1.87721 A31 1.95399 0.00016 0.00000 0.00205 0.00205 1.95604 A32 1.94122 -0.00142 0.00000 -0.00864 -0.00864 1.93257 A33 1.94283 0.00024 0.00000 0.00049 0.00048 1.94331 A34 1.86276 0.00090 0.00000 0.00716 0.00717 1.86993 A35 1.88199 -0.00018 0.00000 -0.00080 -0.00080 1.88119 A36 1.87710 0.00037 0.00000 0.00012 0.00011 1.87721 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.03345 -0.00036 0.00000 -0.00621 -0.00621 -1.03966 D3 1.03345 0.00036 0.00000 0.00621 0.00621 1.03966 D4 -1.05211 0.00024 0.00000 0.00397 0.00397 -1.04814 D5 1.05603 -0.00012 0.00000 -0.00224 -0.00224 1.05379 D6 3.12293 0.00060 0.00000 0.01018 0.01018 3.13311 D7 1.05211 -0.00024 0.00000 -0.00397 -0.00397 1.04814 D8 -3.12293 -0.00060 0.00000 -0.01018 -0.01018 -3.13311 D9 -1.05603 0.00012 0.00000 0.00224 0.00224 -1.05379 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00872 0.00099 0.00000 0.01278 0.01268 -0.99604 D12 1.00872 -0.00099 0.00000 -0.01278 -0.01268 0.99604 D13 1.06221 0.00013 0.00000 0.00232 0.00232 1.06453 D14 -3.08810 0.00112 0.00000 0.01510 0.01500 -3.07311 D15 -1.07066 -0.00086 0.00000 -0.01046 -0.01036 -1.08102 D16 -1.06221 -0.00013 0.00000 -0.00232 -0.00232 -1.06453 D17 1.07066 0.00086 0.00000 0.01046 0.01036 1.08102 D18 3.08810 -0.00112 0.00000 -0.01510 -0.01500 3.07311 D19 3.05526 0.00050 0.00000 0.01465 0.01466 3.06992 D20 -1.12000 0.00054 0.00000 0.01540 0.01540 -1.10459 D21 0.97297 0.00021 0.00000 0.01006 0.01008 0.98305 D22 -1.15054 0.00003 0.00000 0.00617 0.00617 -1.14437 D23 0.95739 0.00007 0.00000 0.00692 0.00691 0.96431 D24 3.05037 -0.00025 0.00000 0.00158 0.00159 3.05195 D25 0.99471 -0.00008 0.00000 0.00470 0.00469 0.99940 D26 3.10264 -0.00003 0.00000 0.00545 0.00544 3.10807 D27 -1.08758 -0.00036 0.00000 0.00011 0.00011 -1.08747 D28 -3.05526 -0.00050 0.00000 -0.01465 -0.01466 -3.06992 D29 -0.97297 -0.00021 0.00000 -0.01006 -0.01008 -0.98305 D30 1.12000 -0.00054 0.00000 -0.01540 -0.01540 1.10459 D31 1.15054 -0.00003 0.00000 -0.00617 -0.00617 1.14437 D32 -3.05037 0.00025 0.00000 -0.00158 -0.00159 -3.05195 D33 -0.95739 -0.00007 0.00000 -0.00692 -0.00691 -0.96431 D34 -0.99471 0.00008 0.00000 -0.00470 -0.00469 -0.99940 D35 1.08758 0.00036 0.00000 -0.00011 -0.00011 1.08747 D36 -3.10264 0.00003 0.00000 -0.00545 -0.00544 -3.10807 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.06670 0.00030 0.00000 0.00507 0.00507 -1.06163 D39 1.06670 -0.00030 0.00000 -0.00507 -0.00507 1.06163 D40 1.00149 0.00017 0.00000 -0.00054 -0.00058 1.00091 D41 3.07639 0.00048 0.00000 0.00453 0.00449 3.08087 D42 -1.07340 -0.00013 0.00000 -0.00561 -0.00565 -1.07905 D43 -1.00149 -0.00017 0.00000 0.00054 0.00058 -1.00091 D44 1.07340 0.00013 0.00000 0.00561 0.00565 1.07905 D45 -3.07639 -0.00048 0.00000 -0.00453 -0.00449 -3.08087 Item Value Threshold Converged? Maximum Force 0.013700 0.000450 NO RMS Force 0.004815 0.000300 NO Maximum Displacement 0.054955 0.001800 NO RMS Displacement 0.019315 0.001200 NO Predicted change in Energy=-3.737612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006684 0.000000 0.009866 2 6 0 -0.008684 -0.000000 1.547806 3 6 0 1.456904 0.000000 2.038258 4 6 0 1.683760 0.000000 3.552884 5 1 0 2.754131 0.000000 3.777403 6 1 0 1.257138 0.883323 4.033649 7 1 0 1.257138 -0.883323 4.033649 8 1 0 1.959548 -0.875002 1.608838 9 1 0 1.959548 0.875002 1.608838 10 6 0 -0.751047 1.255400 2.033397 11 1 0 -0.857392 1.274728 3.120907 12 1 0 -0.228341 2.168752 1.732311 13 1 0 -1.758896 1.297221 1.610142 14 6 0 -0.751047 -1.255400 2.033396 15 1 0 -0.857392 -1.274728 3.120907 16 1 0 -1.758896 -1.297221 1.610141 17 1 0 -0.228341 -2.168752 1.732311 18 1 0 -1.009133 0.000000 -0.396459 19 1 0 0.519757 0.883775 -0.381895 20 1 0 0.519757 -0.883774 -0.381895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538016 0.000000 3 C 2.493494 1.545475 0.000000 4 C 3.919893 2.623873 1.531521 0.000000 5 H 4.662917 3.550247 2.169660 1.093665 0.000000 6 H 4.305198 2.926087 2.191290 1.092428 1.756960 7 H 4.305198 2.926087 2.191290 1.092428 1.756960 8 H 2.671333 2.154830 1.096668 2.149652 2.469749 9 H 2.671333 2.154830 1.096668 2.149652 2.469749 10 C 2.498972 1.537183 2.539902 3.132596 4.111431 11 H 3.471331 2.195424 2.855351 2.875585 3.885746 12 H 2.779486 2.187642 2.763538 3.416739 4.216755 13 H 2.713105 2.179429 3.493915 4.160398 5.171771 14 C 2.498972 1.537183 2.539902 3.132596 4.111431 15 H 3.471331 2.195424 2.855351 2.875585 3.885746 16 H 2.713105 2.179429 3.493915 4.160398 5.171771 17 H 2.779486 2.187642 2.763538 3.416739 4.216755 18 H 1.094068 2.186564 3.465427 4.780061 5.619900 19 H 1.094430 2.187247 2.741613 4.197434 4.803461 20 H 1.094430 2.187247 2.741613 4.197434 4.803461 6 7 8 9 10 6 H 0.000000 7 H 1.766646 0.000000 8 H 3.076491 2.524511 0.000000 9 H 2.524511 3.076491 1.750005 0.000000 10 C 2.858717 3.550768 3.473642 2.769888 0.000000 11 H 2.336137 3.156187 3.852641 3.222000 1.092869 12 H 3.025745 4.100972 3.750540 2.544778 1.094572 13 H 3.891165 4.441241 4.306435 3.742339 1.093917 14 C 3.550768 2.858717 2.769888 3.473642 2.510800 15 H 3.156187 2.336137 3.222000 3.852641 2.756000 16 H 4.441241 3.891165 3.742339 4.306435 2.776829 17 H 4.100972 3.025745 2.544778 3.750540 3.476880 18 H 5.053920 5.053920 3.687806 3.687806 2.747151 19 H 4.476691 4.812836 3.021476 2.456847 2.754393 20 H 4.812836 4.476691 2.456847 3.021476 3.467656 11 12 13 14 15 11 H 0.000000 12 H 1.767253 0.000000 13 H 1.759440 1.765529 0.000000 14 C 2.756000 3.476880 2.776829 0.000000 15 H 2.549456 3.765828 3.116094 1.092869 0.000000 16 H 3.116094 3.790844 2.594442 1.093917 1.759440 17 H 3.765828 4.337505 3.790844 1.094572 1.767253 18 H 3.744306 3.137640 2.504271 2.747151 3.744306 19 H 3.784046 2.584702 3.054735 3.467656 4.338812 20 H 4.338812 3.787801 3.730578 2.754393 3.784046 16 17 18 19 20 16 H 0.000000 17 H 1.765529 0.000000 18 H 2.504271 3.137640 0.000000 19 H 3.730578 3.787801 1.766005 0.000000 20 H 3.054735 2.584702 1.766005 1.767549 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900426 1.662392 -0.000000 2 6 0 -0.375493 0.216729 -0.000000 3 6 0 1.169015 0.271376 0.000000 4 6 0 1.912614 -1.067511 0.000000 5 1 0 2.993745 -0.902414 0.000000 6 1 0 1.681679 -1.667353 0.883323 7 1 0 1.681679 -1.667353 -0.883323 8 1 0 1.489150 0.849792 -0.875002 9 1 0 1.489150 0.849792 0.875002 10 6 0 -0.900426 -0.498356 1.255400 11 1 0 -0.618649 -1.554098 1.274728 12 1 0 -0.516498 -0.033088 2.168752 13 1 0 -1.992699 -0.455412 1.297221 14 6 0 -0.900426 -0.498356 -1.255400 15 1 0 -0.618649 -1.554098 -1.274728 16 1 0 -1.992699 -0.455412 -1.297221 17 1 0 -0.516498 -0.033088 -2.168752 18 1 0 -1.994224 1.686687 -0.000000 19 1 0 -0.557318 2.209199 0.883775 20 1 0 -0.557318 2.209199 -0.883775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2831870 2.4800769 2.4720002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 265.5098931618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.63D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002796 Ang= -0.32 deg. Initial guess 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') 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) = -237.157351596 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164566 0.000000000 -0.001646758 2 6 -0.001094808 -0.000000000 -0.000977160 3 6 0.002102996 0.000000000 0.000913941 4 6 0.000777439 0.000000000 0.000760213 5 1 -0.000372521 0.000000000 -0.000566707 6 1 -0.000373907 -0.000218368 -0.000206163 7 1 -0.000373907 0.000218368 -0.000206163 8 1 -0.000277272 0.000266854 0.000005679 9 1 -0.000277272 -0.000266854 0.000005679 10 6 -0.000945917 0.001245838 0.000879532 11 1 0.000473852 -0.000207647 -0.000282620 12 1 0.000019758 -0.000498652 -0.000121376 13 1 0.000244691 -0.000220167 -0.000094530 14 6 -0.000945917 -0.001245838 0.000879532 15 1 0.000473852 0.000207647 -0.000282620 16 1 0.000244691 0.000220167 -0.000094530 17 1 0.000019758 0.000498652 -0.000121375 18 1 0.000171029 -0.000000000 0.000448245 19 1 -0.000015556 -0.000321996 0.000353589 20 1 -0.000015556 0.000321996 0.000353589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102996 RMS 0.000593505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370900 RMS 0.000279321 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-03 DEPred=-3.74D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8124D-01 Trust test= 1.02D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00301 Eigenvalues --- 0.03052 0.04369 0.04675 0.04899 0.04951 Eigenvalues --- 0.05235 0.05287 0.05287 0.05380 0.05391 Eigenvalues --- 0.05433 0.05434 0.05503 0.09016 0.12702 Eigenvalues --- 0.14241 0.14513 0.15881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.22023 Eigenvalues --- 0.27727 0.28069 0.28364 0.28381 0.28943 Eigenvalues --- 0.31869 0.31907 0.31963 0.31985 0.32053 Eigenvalues --- 0.32159 0.32182 0.32186 0.32192 0.32196 Eigenvalues --- 0.32221 0.32273 0.32291 0.32607 RFO step: Lambda=-7.63963280D-05 EMin= 2.29854325D-03 Quartic linear search produced a step of 0.02452. Iteration 1 RMS(Cart)= 0.01385362 RMS(Int)= 0.00017684 Iteration 2 RMS(Cart)= 0.00018272 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 8.91D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90643 0.00049 -0.00035 0.00208 0.00173 2.90816 R2 2.06749 -0.00032 -0.00092 -0.00030 -0.00122 2.06627 R3 2.06817 -0.00039 -0.00103 -0.00045 -0.00148 2.06669 R4 2.06817 -0.00039 -0.00103 -0.00045 -0.00148 2.06669 R5 2.92052 0.00137 -0.00010 0.00512 0.00502 2.92555 R6 2.90485 0.00048 -0.00021 0.00191 0.00170 2.90655 R7 2.90485 0.00048 -0.00021 0.00191 0.00170 2.90655 R8 2.89416 -0.00027 -0.00017 -0.00083 -0.00099 2.89316 R9 2.07240 -0.00034 -0.00089 -0.00039 -0.00128 2.07112 R10 2.07240 -0.00034 -0.00089 -0.00039 -0.00128 2.07112 R11 2.06673 -0.00048 -0.00098 -0.00075 -0.00174 2.06499 R12 2.06439 -0.00012 -0.00098 0.00039 -0.00059 2.06380 R13 2.06439 -0.00012 -0.00098 0.00039 -0.00059 2.06380 R14 2.06522 -0.00033 -0.00093 -0.00031 -0.00124 2.06398 R15 2.06844 -0.00037 -0.00090 -0.00048 -0.00137 2.06707 R16 2.06720 -0.00020 -0.00093 0.00011 -0.00082 2.06638 R17 2.06522 -0.00033 -0.00093 -0.00031 -0.00124 2.06398 R18 2.06720 -0.00020 -0.00093 0.00011 -0.00082 2.06638 R19 2.06844 -0.00037 -0.00090 -0.00048 -0.00137 2.06707 A1 1.94131 -0.00037 -0.00014 -0.00189 -0.00204 1.93927 A2 1.94188 -0.00021 -0.00000 -0.00149 -0.00150 1.94038 A3 1.94188 -0.00021 -0.00000 -0.00149 -0.00150 1.94038 A4 1.87793 0.00034 0.00016 0.00238 0.00254 1.88047 A5 1.87793 0.00034 0.00016 0.00238 0.00254 1.88047 A6 1.87987 0.00015 -0.00015 0.00042 0.00027 1.88014 A7 1.88373 0.00004 -0.00017 0.00115 0.00098 1.88472 A8 1.89727 0.00010 0.00008 0.00235 0.00243 1.89970 A9 1.89727 0.00010 0.00008 0.00235 0.00243 1.89970 A10 1.93663 -0.00011 -0.00008 -0.00236 -0.00244 1.93419 A11 1.93663 -0.00011 -0.00008 -0.00236 -0.00244 1.93419 A12 1.91130 -0.00001 0.00018 -0.00091 -0.00074 1.91056 A13 2.04240 -0.00045 0.00038 -0.00267 -0.00229 2.04011 A14 1.88639 0.00002 -0.00033 -0.00048 -0.00082 1.88557 A15 1.88639 0.00002 -0.00033 -0.00048 -0.00082 1.88557 A16 1.89585 0.00025 0.00023 0.00156 0.00179 1.89764 A17 1.89585 0.00025 0.00023 0.00156 0.00179 1.89764 A18 1.84752 -0.00006 -0.00023 0.00083 0.00059 1.84811 A19 1.92623 -0.00048 -0.00009 -0.00187 -0.00196 1.92427 A20 1.95777 -0.00021 0.00009 -0.00203 -0.00194 1.95583 A21 1.95777 -0.00021 0.00009 -0.00203 -0.00194 1.95583 A22 1.86697 0.00048 0.00010 0.00405 0.00415 1.87112 A23 1.86697 0.00048 0.00010 0.00405 0.00415 1.87112 A24 1.88349 0.00003 -0.00029 -0.00161 -0.00190 1.88159 A25 1.95604 -0.00040 0.00005 -0.00253 -0.00248 1.95356 A26 1.94331 -0.00038 0.00001 -0.00306 -0.00305 1.94026 A27 1.93257 -0.00019 -0.00021 -0.00052 -0.00074 1.93184 A28 1.88119 0.00033 -0.00002 0.00123 0.00120 1.88239 A29 1.86993 0.00043 0.00018 0.00375 0.00393 1.87386 A30 1.87721 0.00028 0.00000 0.00157 0.00158 1.87878 A31 1.95604 -0.00040 0.00005 -0.00253 -0.00248 1.95356 A32 1.93257 -0.00019 -0.00021 -0.00052 -0.00074 1.93184 A33 1.94331 -0.00038 0.00001 -0.00306 -0.00305 1.94026 A34 1.86993 0.00043 0.00018 0.00375 0.00393 1.87386 A35 1.88119 0.00033 -0.00002 0.00123 0.00120 1.88239 A36 1.87721 0.00028 0.00000 0.00157 0.00158 1.87878 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.03966 -0.00005 -0.00015 -0.00081 -0.00096 -1.04062 D3 1.03966 0.00005 0.00015 0.00081 0.00096 1.04062 D4 -1.04814 0.00004 0.00010 0.00074 0.00084 -1.04731 D5 1.05379 -0.00001 -0.00005 -0.00007 -0.00013 1.05366 D6 3.13311 0.00010 0.00025 0.00155 0.00180 3.13491 D7 1.04814 -0.00004 -0.00010 -0.00074 -0.00084 1.04731 D8 -3.13311 -0.00010 -0.00025 -0.00155 -0.00180 -3.13491 D9 -1.05379 0.00001 0.00005 0.00007 0.00013 -1.05366 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.99604 0.00002 0.00031 -0.00024 0.00007 -0.99597 D12 0.99604 -0.00002 -0.00031 0.00024 -0.00007 0.99597 D13 1.06453 -0.00009 0.00006 -0.00221 -0.00215 1.06238 D14 -3.07311 -0.00006 0.00037 -0.00245 -0.00208 -3.07519 D15 -1.08102 -0.00011 -0.00025 -0.00197 -0.00222 -1.08324 D16 -1.06453 0.00009 -0.00006 0.00221 0.00215 -1.06238 D17 1.08102 0.00011 0.00025 0.00197 0.00222 1.08324 D18 3.07311 0.00006 -0.00037 0.00245 0.00208 3.07519 D19 3.06992 0.00020 0.00036 0.03074 0.03110 3.10101 D20 -1.10459 0.00008 0.00038 0.02840 0.02877 -1.07582 D21 0.98305 0.00005 0.00025 0.02802 0.02827 1.01132 D22 -1.14437 0.00025 0.00015 0.03221 0.03236 -1.11201 D23 0.96431 0.00013 0.00017 0.02987 0.03004 0.99434 D24 3.05195 0.00010 0.00004 0.02949 0.02953 3.08148 D25 0.99940 0.00002 0.00012 0.02703 0.02715 1.02655 D26 3.10807 -0.00010 0.00013 0.02469 0.02483 3.13290 D27 -1.08747 -0.00013 0.00000 0.02432 0.02432 -1.06314 D28 -3.06992 -0.00020 -0.00036 -0.03074 -0.03110 -3.10101 D29 -0.98305 -0.00005 -0.00025 -0.02802 -0.02827 -1.01132 D30 1.10459 -0.00008 -0.00038 -0.02840 -0.02877 1.07582 D31 1.14437 -0.00025 -0.00015 -0.03221 -0.03236 1.11201 D32 -3.05195 -0.00010 -0.00004 -0.02949 -0.02953 -3.08148 D33 -0.96431 -0.00013 -0.00017 -0.02987 -0.03004 -0.99434 D34 -0.99940 -0.00002 -0.00012 -0.02703 -0.02715 -1.02655 D35 1.08747 0.00013 -0.00000 -0.02432 -0.02432 1.06314 D36 -3.10807 0.00010 -0.00013 -0.02469 -0.02483 -3.13290 D37 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 -1.06163 0.00014 0.00012 0.00252 0.00265 -1.05898 D39 1.06163 -0.00014 -0.00012 -0.00252 -0.00265 1.05898 D40 1.00091 0.00009 -0.00001 0.00131 0.00130 1.00221 D41 3.08087 0.00023 0.00011 0.00383 0.00394 3.08482 D42 -1.07905 -0.00004 -0.00014 -0.00121 -0.00135 -1.08040 D43 -1.00091 -0.00009 0.00001 -0.00131 -0.00130 -1.00221 D44 1.07905 0.00004 0.00014 0.00121 0.00135 1.08040 D45 -3.08087 -0.00023 -0.00011 -0.00383 -0.00394 -3.08482 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.054448 0.001800 NO RMS Displacement 0.013855 0.001200 NO Predicted change in Energy=-4.264576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009686 0.000000 0.006136 2 6 0 -0.008485 -0.000000 1.544963 3 6 0 1.458242 0.000000 2.040366 4 6 0 1.677307 0.000000 3.555607 5 1 0 2.746071 0.000000 3.783288 6 1 0 1.245386 0.882457 4.032501 7 1 0 1.245386 -0.882457 4.032501 8 1 0 1.961031 -0.874658 1.612145 9 1 0 1.961031 0.874658 1.612145 10 6 0 -0.750388 1.255805 2.033053 11 1 0 -0.828580 1.285972 3.122045 12 1 0 -0.240313 2.167242 1.708090 13 1 0 -1.767255 1.284052 1.631949 14 6 0 -0.750388 -1.255805 2.033053 15 1 0 -0.828580 -1.285972 3.122045 16 1 0 -1.767255 -1.284052 1.631949 17 1 0 -0.240313 -2.167242 1.708090 18 1 0 -1.005622 0.000000 -0.399722 19 1 0 0.524116 0.883230 -0.382875 20 1 0 0.524116 -0.883230 -0.382875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538934 0.000000 3 C 2.497280 1.548133 0.000000 4 C 3.921697 2.623850 1.530995 0.000000 5 H 4.664192 3.549322 2.167091 1.092747 0.000000 6 H 4.303174 2.922118 2.189210 1.092114 1.758662 7 H 4.303174 2.922118 2.189210 1.092114 1.758662 8 H 2.674330 2.156046 1.095991 2.150017 2.468842 9 H 2.674330 2.156046 1.095991 2.150017 2.468842 10 C 2.502629 1.538082 2.540698 3.128725 4.106774 11 H 3.473515 2.193962 2.837835 2.849766 3.856047 12 H 2.766963 2.185702 2.773524 3.433296 4.233424 13 H 2.729391 2.179364 3.495630 4.149007 5.162090 14 C 2.502629 1.538082 2.540698 3.128725 4.106774 15 H 3.473515 2.193962 2.837835 2.849766 3.856047 16 H 2.729391 2.179364 3.495630 4.149007 5.162090 17 H 2.766963 2.185702 2.773524 3.433296 4.233424 18 H 1.093421 2.185424 3.467658 4.779407 5.618966 19 H 1.093647 2.186393 2.743133 4.197807 4.803550 20 H 1.093647 2.186393 2.743133 4.197807 4.803550 6 7 8 9 10 6 H 0.000000 7 H 1.764914 0.000000 8 H 3.075342 2.523952 0.000000 9 H 2.523952 3.075342 1.749317 0.000000 10 C 2.849613 3.543031 3.473878 2.770240 0.000000 11 H 2.300671 3.135658 3.837975 3.198579 1.092213 12 H 3.043166 4.112281 3.756099 2.554583 1.093844 13 H 3.872976 4.419550 4.308195 3.750749 1.093482 14 C 3.543031 2.849613 2.770240 3.473878 2.511609 15 H 3.135658 2.300671 3.198579 3.837975 2.766341 16 H 4.419550 3.872976 3.750749 4.308195 2.765100 17 H 4.112281 3.043166 2.554583 3.756099 3.476065 18 H 5.048798 5.048798 3.689670 3.689670 2.749651 19 H 4.473900 4.809722 3.022416 2.458638 2.756788 20 H 4.809722 4.473900 2.458638 3.022416 3.469371 11 12 13 14 15 11 H 0.000000 12 H 1.766908 0.000000 13 H 1.761108 1.765609 0.000000 14 C 2.766341 3.476065 2.765100 0.000000 15 H 2.571943 3.777567 3.115529 1.092213 0.000000 16 H 3.115529 3.774756 2.568105 1.093482 1.761108 17 H 3.777567 4.334484 3.774756 1.093844 1.766908 18 H 3.753386 3.118574 2.521222 2.749651 3.753386 19 H 3.778420 2.570053 3.077427 3.469371 4.338166 20 H 4.338166 3.776488 3.742594 2.756788 3.778420 16 17 18 19 20 16 H 0.000000 17 H 1.765609 0.000000 18 H 2.521222 3.118574 0.000000 19 H 3.742594 3.776488 1.766487 0.000000 20 H 3.077427 2.570053 1.766487 1.766459 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899556 1.666313 -0.000000 2 6 0 -0.376265 0.219080 -0.000000 3 6 0 1.171023 0.270209 0.000000 4 6 0 1.908164 -1.071644 0.000000 5 1 0 2.988825 -0.909570 0.000000 6 1 0 1.671188 -1.669829 0.882457 7 1 0 1.671188 -1.669829 -0.882457 8 1 0 1.491446 0.847702 -0.874658 9 1 0 1.491446 0.847702 0.874658 10 6 0 -0.899556 -0.498428 1.255805 11 1 0 -0.590408 -1.545541 1.285972 12 1 0 -0.536056 -0.015059 2.167242 13 1 0 -1.992516 -0.479898 1.284052 14 6 0 -0.899556 -0.498428 -1.255805 15 1 0 -0.590408 -1.545541 -1.285972 16 1 0 -1.992516 -0.479898 -1.284052 17 1 0 -0.536056 -0.015059 -2.167242 18 1 0 -1.992724 1.689841 -0.000000 19 1 0 -0.554466 2.211181 0.883230 20 1 0 -0.554466 2.211181 -0.883230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2807991 2.4811830 2.4721691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 265.5082406750 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.63D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000242 Ang= 0.03 deg. Initial guess 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') 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) = -237.157385596 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043798 -0.000000000 -0.000031602 2 6 -0.000348732 -0.000000000 -0.000257125 3 6 0.000419312 0.000000000 0.000252382 4 6 0.000239353 0.000000000 0.000190165 5 1 0.000004007 0.000000000 -0.000046732 6 1 -0.000006363 -0.000001888 0.000010235 7 1 -0.000006363 0.000001888 0.000010235 8 1 -0.000021176 -0.000056592 -0.000080037 9 1 -0.000021176 0.000056592 -0.000080037 10 6 -0.000216036 0.000256485 0.000105225 11 1 -0.000012439 -0.000093405 -0.000059412 12 1 0.000112319 0.000024492 -0.000036908 13 1 0.000016184 -0.000047165 -0.000091848 14 6 -0.000216036 -0.000256485 0.000105225 15 1 -0.000012439 0.000093405 -0.000059412 16 1 0.000016184 0.000047165 -0.000091848 17 1 0.000112319 -0.000024492 -0.000036908 18 1 -0.000093531 -0.000000000 0.000034815 19 1 0.000039204 0.000072377 0.000081793 20 1 0.000039204 -0.000072377 0.000081793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419312 RMS 0.000122882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660440 RMS 0.000114045 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-05 DEPred=-4.26D-05 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.0934D-01 3.6798D-01 Trust test= 7.97D-01 RLast= 1.23D-01 DXMaxT set to 4.81D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00301 0.00306 Eigenvalues --- 0.03064 0.04588 0.04735 0.04889 0.04950 Eigenvalues --- 0.05216 0.05311 0.05316 0.05394 0.05407 Eigenvalues --- 0.05442 0.05450 0.05514 0.08844 0.12687 Eigenvalues --- 0.13912 0.14243 0.14537 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16074 0.23041 Eigenvalues --- 0.25564 0.28223 0.28364 0.28372 0.29133 Eigenvalues --- 0.31907 0.31930 0.31985 0.32034 0.32062 Eigenvalues --- 0.32182 0.32186 0.32192 0.32195 0.32221 Eigenvalues --- 0.32223 0.32291 0.32319 0.33107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.06689672D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72881 0.27119 Iteration 1 RMS(Cart)= 0.00456062 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 7.11D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90816 -0.00017 -0.00047 0.00013 -0.00034 2.90782 R2 2.06627 0.00008 0.00033 -0.00031 0.00002 2.06629 R3 2.06669 0.00005 0.00040 -0.00048 -0.00008 2.06661 R4 2.06669 0.00005 0.00040 -0.00048 -0.00008 2.06661 R5 2.92555 0.00066 -0.00136 0.00392 0.00256 2.92810 R6 2.90655 0.00014 -0.00046 0.00105 0.00058 2.90714 R7 2.90655 0.00014 -0.00046 0.00105 0.00058 2.90714 R8 2.89316 0.00019 0.00027 0.00018 0.00045 2.89361 R9 2.07112 0.00007 0.00035 -0.00035 -0.00000 2.07112 R10 2.07112 0.00007 0.00035 -0.00035 -0.00000 2.07112 R11 2.06499 -0.00000 0.00047 -0.00072 -0.00025 2.06475 R12 2.06380 0.00000 0.00016 -0.00026 -0.00010 2.06370 R13 2.06380 0.00000 0.00016 -0.00026 -0.00010 2.06370 R14 2.06398 -0.00006 0.00034 -0.00067 -0.00034 2.06365 R15 2.06707 0.00008 0.00037 -0.00034 0.00003 2.06710 R16 2.06638 0.00002 0.00022 -0.00031 -0.00009 2.06629 R17 2.06398 -0.00006 0.00034 -0.00067 -0.00034 2.06365 R18 2.06638 0.00002 0.00022 -0.00031 -0.00009 2.06629 R19 2.06707 0.00008 0.00037 -0.00034 0.00003 2.06710 A1 1.93927 -0.00005 0.00055 -0.00101 -0.00045 1.93882 A2 1.94038 -0.00011 0.00041 -0.00118 -0.00077 1.93961 A3 1.94038 -0.00011 0.00041 -0.00118 -0.00077 1.93961 A4 1.88047 0.00009 -0.00069 0.00147 0.00078 1.88125 A5 1.88047 0.00009 -0.00069 0.00147 0.00078 1.88125 A6 1.88014 0.00011 -0.00007 0.00063 0.00056 1.88070 A7 1.88472 -0.00008 -0.00027 -0.00069 -0.00096 1.88376 A8 1.89970 -0.00003 -0.00066 0.00007 -0.00059 1.89912 A9 1.89970 -0.00003 -0.00066 0.00007 -0.00059 1.89912 A10 1.93419 0.00007 0.00066 0.00010 0.00076 1.93495 A11 1.93419 0.00007 0.00066 0.00010 0.00076 1.93495 A12 1.91056 0.00000 0.00020 0.00032 0.00053 1.91108 A13 2.04011 0.00056 0.00062 0.00154 0.00216 2.04226 A14 1.88557 -0.00022 0.00022 -0.00135 -0.00113 1.88444 A15 1.88557 -0.00022 0.00022 -0.00135 -0.00113 1.88444 A16 1.89764 -0.00012 -0.00049 0.00059 0.00011 1.89775 A17 1.89764 -0.00012 -0.00049 0.00059 0.00011 1.89775 A18 1.84811 0.00008 -0.00016 -0.00018 -0.00035 1.84777 A19 1.92427 -0.00007 0.00053 -0.00119 -0.00066 1.92361 A20 1.95583 0.00002 0.00053 -0.00060 -0.00007 1.95576 A21 1.95583 0.00002 0.00053 -0.00060 -0.00007 1.95576 A22 1.87112 0.00002 -0.00112 0.00166 0.00054 1.87166 A23 1.87112 0.00002 -0.00112 0.00166 0.00054 1.87166 A24 1.88159 -0.00001 0.00052 -0.00074 -0.00022 1.88137 A25 1.95356 -0.00006 0.00067 -0.00121 -0.00053 1.95303 A26 1.94026 -0.00008 0.00083 -0.00157 -0.00074 1.93952 A27 1.93184 -0.00009 0.00020 -0.00085 -0.00065 1.93119 A28 1.88239 0.00009 -0.00033 0.00102 0.00069 1.88308 A29 1.87386 0.00008 -0.00107 0.00191 0.00085 1.87471 A30 1.87878 0.00008 -0.00043 0.00093 0.00050 1.87929 A31 1.95356 -0.00006 0.00067 -0.00121 -0.00053 1.95303 A32 1.93184 -0.00009 0.00020 -0.00085 -0.00065 1.93119 A33 1.94026 -0.00008 0.00083 -0.00157 -0.00074 1.93952 A34 1.87386 0.00008 -0.00107 0.00191 0.00085 1.87471 A35 1.88239 0.00009 -0.00033 0.00102 0.00069 1.88308 A36 1.87878 0.00008 -0.00043 0.00093 0.00050 1.87929 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04062 0.00002 0.00026 -0.00024 0.00002 -1.04060 D3 1.04062 -0.00002 -0.00026 0.00024 -0.00002 1.04060 D4 -1.04731 0.00000 -0.00023 0.00039 0.00016 -1.04714 D5 1.05366 0.00002 0.00003 0.00015 0.00019 1.05385 D6 3.13491 -0.00001 -0.00049 0.00063 0.00014 3.13505 D7 1.04731 -0.00000 0.00023 -0.00039 -0.00016 1.04714 D8 -3.13491 0.00001 0.00049 -0.00063 -0.00014 -3.13505 D9 -1.05366 -0.00002 -0.00003 -0.00015 -0.00019 -1.05385 D10 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -0.99597 0.00006 -0.00002 0.00079 0.00077 -0.99521 D12 0.99597 -0.00006 0.00002 -0.00079 -0.00077 0.99521 D13 1.06238 0.00005 0.00058 0.00028 0.00086 1.06324 D14 -3.07519 0.00011 0.00056 0.00106 0.00163 -3.07356 D15 -1.08324 -0.00002 0.00060 -0.00051 0.00009 -1.08315 D16 -1.06238 -0.00005 -0.00058 -0.00028 -0.00086 -1.06324 D17 1.08324 0.00002 -0.00060 0.00051 -0.00009 1.08315 D18 3.07519 -0.00011 -0.00056 -0.00106 -0.00163 3.07356 D19 3.10101 -0.00003 -0.00843 0.00067 -0.00776 3.09325 D20 -1.07582 -0.00001 -0.00780 0.00004 -0.00776 -1.08358 D21 1.01132 -0.00003 -0.00767 -0.00037 -0.00804 1.00328 D22 -1.11201 -0.00010 -0.00877 -0.00007 -0.00884 -1.12085 D23 0.99434 -0.00009 -0.00815 -0.00070 -0.00884 0.98550 D24 3.08148 -0.00010 -0.00801 -0.00111 -0.00912 3.07236 D25 1.02655 0.00003 -0.00736 0.00035 -0.00701 1.01954 D26 3.13290 0.00004 -0.00673 -0.00028 -0.00701 3.12589 D27 -1.06314 0.00003 -0.00660 -0.00070 -0.00729 -1.07044 D28 -3.10101 0.00003 0.00843 -0.00067 0.00776 -3.09325 D29 -1.01132 0.00003 0.00767 0.00037 0.00804 -1.00328 D30 1.07582 0.00001 0.00780 -0.00004 0.00776 1.08358 D31 1.11201 0.00010 0.00877 0.00007 0.00884 1.12085 D32 -3.08148 0.00010 0.00801 0.00111 0.00912 -3.07236 D33 -0.99434 0.00009 0.00815 0.00070 0.00884 -0.98550 D34 -1.02655 -0.00003 0.00736 -0.00035 0.00701 -1.01954 D35 1.06314 -0.00003 0.00660 0.00070 0.00729 1.07044 D36 -3.13290 -0.00004 0.00673 0.00028 0.00701 -3.12589 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.05898 -0.00001 -0.00072 0.00091 0.00019 -1.05879 D39 1.05898 0.00001 0.00072 -0.00091 -0.00019 1.05879 D40 1.00221 -0.00001 -0.00035 0.00021 -0.00015 1.00206 D41 3.08482 -0.00002 -0.00107 0.00112 0.00005 3.08486 D42 -1.08040 -0.00001 0.00037 -0.00070 -0.00034 -1.08074 D43 -1.00221 0.00001 0.00035 -0.00021 0.00015 -1.00206 D44 1.08040 0.00001 -0.00037 0.00070 0.00034 1.08074 D45 -3.08482 0.00002 0.00107 -0.00112 -0.00005 -3.08486 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.017605 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-5.337896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008913 0.000000 0.007227 2 6 0 -0.009938 -0.000000 1.545863 3 6 0 1.458328 0.000000 2.040942 4 6 0 1.681480 0.000000 3.555828 5 1 0 2.750869 0.000000 3.779921 6 1 0 1.250664 0.882344 4.033808 7 1 0 1.250664 -0.882344 4.033808 8 1 0 1.960059 -0.874544 1.611250 9 1 0 1.960059 0.874544 1.611250 10 6 0 -0.752370 1.256292 2.032869 11 1 0 -0.837896 1.282622 3.121230 12 1 0 -0.237218 2.167084 1.714110 13 1 0 -1.766045 1.287866 1.624130 14 6 0 -0.752370 -1.256292 2.032869 15 1 0 -0.837896 -1.282622 3.121230 16 1 0 -1.766045 -1.287866 1.624130 17 1 0 -0.237217 -2.167084 1.714110 18 1 0 -1.006411 0.000000 -0.398624 19 1 0 0.523783 0.883374 -0.380749 20 1 0 0.523783 -0.883374 -0.380749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538751 0.000000 3 C 2.497359 1.549486 0.000000 4 C 3.923015 2.626947 1.531234 0.000000 5 H 4.663855 3.551488 2.166728 1.092616 0.000000 6 H 4.305094 2.925324 2.189331 1.092062 1.758864 7 H 4.305094 2.925324 2.189331 1.092062 1.758864 8 H 2.672955 2.156383 1.095991 2.150306 2.468469 9 H 2.672955 2.156383 1.095991 2.150306 2.468469 10 C 2.502208 1.538392 2.542739 3.133895 4.111343 11 H 3.472639 2.193722 2.843376 2.860288 3.867587 12 H 2.769527 2.185455 2.770911 3.430681 4.229951 13 H 2.724600 2.179136 3.496986 4.156378 5.168030 14 C 2.502208 1.538392 2.542739 3.133895 4.111343 15 H 3.472639 2.193722 2.843376 2.860288 3.867587 16 H 2.724600 2.179136 3.496986 4.156378 5.168030 17 H 2.769527 2.185455 2.770911 3.430681 4.229951 18 H 1.093433 2.184946 3.467913 4.781469 5.619376 19 H 1.093603 2.185645 2.741954 4.197290 4.801191 20 H 1.093603 2.185645 2.741954 4.197290 4.801191 6 7 8 9 10 6 H 0.000000 7 H 1.764688 0.000000 8 H 3.075497 2.524300 0.000000 9 H 2.524300 3.075497 1.749087 0.000000 10 C 2.855826 3.548192 3.474981 2.771419 0.000000 11 H 2.314110 3.143559 3.842129 3.205483 1.092034 12 H 3.040616 4.110207 3.753678 2.551326 1.093861 13 H 3.882206 4.429096 4.308135 3.748980 1.093435 14 C 3.548192 2.855826 2.771419 3.474981 2.512583 15 H 3.143559 2.314110 3.205483 3.842129 2.763680 16 H 4.429096 3.882206 3.748980 4.308135 2.768996 17 H 4.110207 3.040616 2.551326 3.753678 3.476563 18 H 5.051670 5.051670 3.688409 3.688409 2.748629 19 H 4.473999 4.809826 3.020136 2.455815 2.755574 20 H 4.809826 4.473999 2.455815 3.020136 3.468759 11 12 13 14 15 11 H 0.000000 12 H 1.767222 0.000000 13 H 1.761475 1.765909 0.000000 14 C 2.763680 3.476563 2.768996 0.000000 15 H 2.565244 3.773761 3.116115 1.092034 0.000000 16 H 3.116115 3.779165 2.575732 1.093435 1.761475 17 H 3.773761 4.334168 3.779165 1.093861 1.767222 18 H 3.750052 3.122748 2.515388 2.748629 3.750052 19 H 3.778548 2.572055 3.070255 3.468759 4.337000 20 H 4.337000 3.777943 3.738601 2.755574 3.778548 16 17 18 19 20 16 H 0.000000 17 H 1.765909 0.000000 18 H 2.515388 3.122748 0.000000 19 H 3.738601 3.777943 1.766964 0.000000 20 H 3.070255 2.572055 1.766964 1.766748 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901017 1.664657 -0.000000 2 6 0 -0.377372 0.217746 -0.000000 3 6 0 1.171204 0.270849 0.000000 4 6 0 1.913026 -1.068694 0.000000 5 1 0 2.992891 -0.902253 0.000000 6 1 0 1.677903 -1.667681 0.882344 7 1 0 1.677903 -1.667681 -0.882344 8 1 0 1.489697 0.849581 -0.874544 9 1 0 1.489697 0.849581 0.874544 10 6 0 -0.901017 -0.499315 1.256292 11 1 0 -0.598191 -1.548191 1.282622 12 1 0 -0.530934 -0.019703 2.167084 13 1 0 -1.993687 -0.473314 1.287866 14 6 0 -0.901017 -0.499315 -1.256292 15 1 0 -0.598191 -1.548191 -1.282622 16 1 0 -1.993687 -0.473314 -1.287866 17 1 0 -0.530934 -0.019703 -2.167084 18 1 0 -1.994214 1.687375 -0.000000 19 1 0 -0.555549 2.208963 0.883374 20 1 0 -0.555549 2.208963 -0.883374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788950 2.4780642 2.4691659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 265.4275889321 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.63D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000508 Ang= -0.06 deg. Initial guess 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') 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) = -237.157390223 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048490 0.000000000 0.000061915 2 6 -0.000031985 -0.000000000 -0.000021961 3 6 -0.000049313 -0.000000000 0.000040372 4 6 -0.000090340 -0.000000000 -0.000086210 5 1 0.000054971 0.000000000 0.000017874 6 1 -0.000024666 0.000064491 0.000023250 7 1 -0.000024666 -0.000064491 0.000023250 8 1 -0.000009881 -0.000068584 -0.000031100 9 1 -0.000009881 0.000068584 -0.000031100 10 6 0.000075633 -0.000020962 0.000006035 11 1 -0.000009009 -0.000010236 0.000074691 12 1 0.000026438 0.000047015 -0.000020042 13 1 -0.000028307 -0.000013384 -0.000014999 14 6 0.000075633 0.000020962 0.000006035 15 1 -0.000009009 0.000010236 0.000074691 16 1 -0.000028307 0.000013384 -0.000014999 17 1 0.000026438 -0.000047015 -0.000020042 18 1 -0.000034079 -0.000000000 -0.000021106 19 1 0.000020920 0.000058603 -0.000033277 20 1 0.000020920 -0.000058603 -0.000033277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090340 RMS 0.000040282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156543 RMS 0.000034531 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-06 DEPred=-5.34D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.0934D-01 1.0341D-01 Trust test= 8.67D-01 RLast= 3.45D-02 DXMaxT set to 4.81D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00295 0.00301 Eigenvalues --- 0.03053 0.04579 0.04774 0.04897 0.05067 Eigenvalues --- 0.05254 0.05322 0.05327 0.05412 0.05423 Eigenvalues --- 0.05457 0.05468 0.05518 0.08592 0.12701 Eigenvalues --- 0.13930 0.14240 0.14545 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16022 0.16085 0.23712 Eigenvalues --- 0.27609 0.28253 0.28364 0.28548 0.29949 Eigenvalues --- 0.31907 0.31925 0.31985 0.32015 0.32061 Eigenvalues --- 0.32182 0.32186 0.32192 0.32197 0.32217 Eigenvalues --- 0.32221 0.32291 0.32330 0.32972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.74899768D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97229 0.00482 0.02289 Iteration 1 RMS(Cart)= 0.00059840 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90782 0.00003 -0.00003 0.00008 0.00005 2.90787 R2 2.06629 0.00004 0.00003 0.00010 0.00012 2.06641 R3 2.06661 0.00007 0.00004 0.00016 0.00020 2.06681 R4 2.06661 0.00007 0.00004 0.00016 0.00020 2.06681 R5 2.92810 -0.00016 -0.00019 -0.00024 -0.00043 2.92768 R6 2.90714 -0.00001 -0.00006 0.00002 -0.00003 2.90711 R7 2.90714 -0.00001 -0.00006 0.00002 -0.00003 2.90711 R8 2.89361 -0.00004 0.00001 -0.00009 -0.00008 2.89353 R9 2.07112 0.00006 0.00003 0.00016 0.00018 2.07131 R10 2.07112 0.00006 0.00003 0.00016 0.00018 2.07131 R11 2.06475 0.00006 0.00005 0.00012 0.00017 2.06491 R12 2.06370 0.00007 0.00002 0.00018 0.00019 2.06389 R13 2.06370 0.00007 0.00002 0.00018 0.00019 2.06389 R14 2.06365 0.00008 0.00004 0.00016 0.00020 2.06385 R15 2.06710 0.00006 0.00003 0.00014 0.00017 2.06727 R16 2.06629 0.00003 0.00002 0.00007 0.00009 2.06638 R17 2.06365 0.00008 0.00004 0.00016 0.00020 2.06385 R18 2.06629 0.00003 0.00002 0.00007 0.00009 2.06638 R19 2.06710 0.00006 0.00003 0.00014 0.00017 2.06727 A1 1.93882 -0.00000 0.00006 -0.00011 -0.00005 1.93876 A2 1.93961 0.00001 0.00006 0.00002 0.00007 1.93968 A3 1.93961 0.00001 0.00006 0.00002 0.00007 1.93968 A4 1.88125 -0.00001 -0.00008 -0.00001 -0.00009 1.88116 A5 1.88125 -0.00001 -0.00008 -0.00001 -0.00009 1.88116 A6 1.88070 -0.00000 -0.00002 0.00011 0.00009 1.88079 A7 1.88376 0.00001 0.00000 -0.00003 -0.00003 1.88373 A8 1.89912 0.00002 -0.00004 0.00039 0.00035 1.89947 A9 1.89912 0.00002 -0.00004 0.00039 0.00035 1.89947 A10 1.93495 -0.00003 0.00003 -0.00042 -0.00039 1.93456 A11 1.93495 -0.00003 0.00003 -0.00042 -0.00039 1.93456 A12 1.91108 0.00001 0.00000 0.00012 0.00012 1.91121 A13 2.04226 -0.00012 -0.00001 -0.00046 -0.00047 2.04179 A14 1.88444 0.00001 0.00005 -0.00021 -0.00016 1.88428 A15 1.88444 0.00001 0.00005 -0.00021 -0.00016 1.88428 A16 1.89775 0.00005 -0.00004 0.00030 0.00026 1.89800 A17 1.89775 0.00005 -0.00004 0.00030 0.00026 1.89800 A18 1.84777 -0.00000 -0.00000 0.00037 0.00036 1.84813 A19 1.92361 0.00001 0.00006 -0.00005 0.00002 1.92363 A20 1.95576 -0.00001 0.00005 -0.00008 -0.00003 1.95573 A21 1.95576 -0.00001 0.00005 -0.00008 -0.00003 1.95573 A22 1.87166 -0.00000 -0.00011 0.00008 -0.00003 1.87163 A23 1.87166 -0.00000 -0.00011 0.00008 -0.00003 1.87163 A24 1.88137 0.00001 0.00005 0.00006 0.00011 1.88148 A25 1.95303 -0.00001 0.00007 -0.00014 -0.00006 1.95296 A26 1.93952 0.00001 0.00009 -0.00003 0.00006 1.93958 A27 1.93119 -0.00002 0.00003 -0.00018 -0.00015 1.93104 A28 1.88308 0.00001 -0.00005 0.00015 0.00011 1.88319 A29 1.87471 0.00001 -0.00011 0.00010 -0.00001 1.87469 A30 1.87929 0.00001 -0.00005 0.00011 0.00006 1.87935 A31 1.95303 -0.00001 0.00007 -0.00014 -0.00006 1.95296 A32 1.93119 -0.00002 0.00003 -0.00018 -0.00015 1.93104 A33 1.93952 0.00001 0.00009 -0.00003 0.00006 1.93958 A34 1.87471 0.00001 -0.00011 0.00010 -0.00001 1.87469 A35 1.88308 0.00001 -0.00005 0.00015 0.00011 1.88319 A36 1.87929 0.00001 -0.00005 0.00011 0.00006 1.87935 D1 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 -1.04060 -0.00002 0.00002 -0.00030 -0.00028 -1.04088 D3 1.04060 0.00002 -0.00002 0.00030 0.00028 1.04088 D4 -1.04714 -0.00001 -0.00002 -0.00008 -0.00010 -1.04725 D5 1.05385 -0.00002 -0.00000 -0.00038 -0.00038 1.05346 D6 3.13505 0.00001 -0.00005 0.00022 0.00018 3.13523 D7 1.04714 0.00001 0.00002 0.00008 0.00010 1.04725 D8 -3.13505 -0.00001 0.00005 -0.00022 -0.00018 -3.13523 D9 -1.05385 0.00002 0.00000 0.00038 0.00038 -1.05346 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.99521 -0.00001 -0.00002 -0.00011 -0.00013 -0.99534 D12 0.99521 0.00001 0.00002 0.00011 0.00013 0.99534 D13 1.06324 -0.00001 0.00003 -0.00021 -0.00018 1.06305 D14 -3.07356 -0.00002 0.00000 -0.00032 -0.00031 -3.07387 D15 -1.08315 -0.00000 0.00005 -0.00010 -0.00005 -1.08320 D16 -1.06324 0.00001 -0.00003 0.00021 0.00018 -1.06305 D17 1.08315 0.00000 -0.00005 0.00010 0.00005 1.08320 D18 3.07356 0.00002 -0.00000 0.00032 0.00031 3.07387 D19 3.09325 0.00001 -0.00050 0.00017 -0.00033 3.09292 D20 -1.08358 0.00001 -0.00044 0.00025 -0.00019 -1.08377 D21 1.00328 0.00002 -0.00042 0.00025 -0.00017 1.00311 D22 -1.12085 0.00001 -0.00050 0.00012 -0.00038 -1.12123 D23 0.98550 0.00002 -0.00044 0.00020 -0.00024 0.98526 D24 3.07236 0.00002 -0.00042 0.00021 -0.00022 3.07214 D25 1.01954 -0.00003 -0.00043 -0.00061 -0.00103 1.01850 D26 3.12589 -0.00003 -0.00037 -0.00052 -0.00090 3.12499 D27 -1.07044 -0.00002 -0.00035 -0.00052 -0.00087 -1.07131 D28 -3.09325 -0.00001 0.00050 -0.00017 0.00033 -3.09292 D29 -1.00328 -0.00002 0.00042 -0.00025 0.00017 -1.00311 D30 1.08358 -0.00001 0.00044 -0.00025 0.00019 1.08377 D31 1.12085 -0.00001 0.00050 -0.00012 0.00038 1.12123 D32 -3.07236 -0.00002 0.00042 -0.00021 0.00022 -3.07214 D33 -0.98550 -0.00002 0.00044 -0.00020 0.00024 -0.98526 D34 -1.01954 0.00003 0.00043 0.00061 0.00103 -1.01850 D35 1.07044 0.00002 0.00035 0.00052 0.00087 1.07131 D36 -3.12589 0.00003 0.00037 0.00052 0.00090 -3.12499 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.05879 -0.00000 -0.00007 0.00002 -0.00005 -1.05884 D39 1.05879 0.00000 0.00007 -0.00002 0.00005 1.05884 D40 1.00206 0.00003 -0.00003 0.00037 0.00035 1.00241 D41 3.08486 0.00003 -0.00009 0.00039 0.00030 3.08516 D42 -1.08074 0.00003 0.00004 0.00036 0.00040 -1.08034 D43 -1.00206 -0.00003 0.00003 -0.00037 -0.00035 -1.00241 D44 1.08074 -0.00003 -0.00004 -0.00036 -0.00040 1.08034 D45 -3.08486 -0.00003 0.00009 -0.00039 -0.00030 -3.08516 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.874842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008931 0.000000 0.006999 2 6 0 -0.009889 -0.000000 1.545661 3 6 0 1.458188 0.000000 2.040597 4 6 0 1.680691 0.000000 3.555533 5 1 0 2.750068 0.000000 3.780115 6 1 0 1.249665 0.882463 4.033340 7 1 0 1.249665 -0.882463 4.033340 8 1 0 1.959757 -0.874741 1.610869 9 1 0 1.959757 0.874741 1.610869 10 6 0 -0.751871 1.256333 2.033191 11 1 0 -0.837439 1.282132 3.121669 12 1 0 -0.236429 2.167191 1.714778 13 1 0 -1.765576 1.288262 1.624429 14 6 0 -0.751871 -1.256333 2.033191 15 1 0 -0.837439 -1.282132 3.121669 16 1 0 -1.765576 -1.288262 1.624429 17 1 0 -0.236429 -2.167191 1.714778 18 1 0 -1.006483 0.000000 -0.398804 19 1 0 0.523738 0.883487 -0.381099 20 1 0 0.523738 -0.883487 -0.381099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538776 0.000000 3 C 2.497172 1.549261 0.000000 4 C 3.922611 2.626337 1.531189 0.000000 5 H 4.663714 3.551076 2.166766 1.092704 0.000000 6 H 4.304600 2.924682 2.189348 1.092165 1.758998 7 H 4.304600 2.924682 2.189348 1.092165 1.758998 8 H 2.672694 2.156137 1.096088 2.150527 2.468884 9 H 2.672694 2.156137 1.096088 2.150527 2.468884 10 C 2.502527 1.538374 2.542201 3.132612 4.110193 11 H 3.472948 2.193742 2.842970 2.858860 3.866215 12 H 2.770095 2.185552 2.770307 3.429351 4.228652 13 H 2.724806 2.179050 3.496493 4.155182 5.166976 14 C 2.502527 1.538374 2.542201 3.132612 4.110193 15 H 3.472948 2.193742 2.842970 2.858860 3.866215 16 H 2.724806 2.179050 3.496493 4.155182 5.166976 17 H 2.770095 2.185552 2.770307 3.429351 4.228652 18 H 1.093500 2.184981 3.467749 4.780972 5.619167 19 H 1.093708 2.185797 2.741962 4.197161 4.801332 20 H 1.093708 2.185797 2.741962 4.197161 4.801332 6 7 8 9 10 6 H 0.000000 7 H 1.764925 0.000000 8 H 3.075770 2.524412 0.000000 9 H 2.524412 3.075770 1.749482 0.000000 10 C 2.854211 3.546997 3.474587 2.770721 0.000000 11 H 2.312332 3.142071 3.841734 3.205119 1.092141 12 H 3.038870 4.109086 3.753316 2.550384 1.093951 13 H 3.880619 4.427931 4.307769 3.748238 1.093482 14 C 3.546997 2.854211 2.770721 3.474587 2.512666 15 H 3.142071 2.312332 3.205119 3.841734 2.763315 16 H 4.427931 3.880619 3.748238 4.307769 2.769413 17 H 4.109086 3.038870 2.550384 3.753316 3.476720 18 H 5.051024 5.051024 3.688162 3.688162 2.749145 19 H 4.473728 4.809659 3.020174 2.455639 2.755900 20 H 4.809659 4.473728 2.455639 3.020174 3.469121 11 12 13 14 15 11 H 0.000000 12 H 1.767451 0.000000 13 H 1.761592 1.766060 0.000000 14 C 2.763315 3.476720 2.769413 0.000000 15 H 2.564263 3.773378 3.116102 1.092141 0.000000 16 H 3.116102 3.779763 2.576524 1.093482 1.761592 17 H 3.773378 4.334382 3.779763 1.093951 1.767451 18 H 3.750489 3.123608 2.515812 2.749145 3.750489 19 H 3.779035 2.572635 3.070333 3.469121 4.337290 20 H 4.337290 3.778517 3.738929 2.755900 3.779035 16 17 18 19 20 16 H 0.000000 17 H 1.766060 0.000000 18 H 2.515812 3.123608 0.000000 19 H 3.738929 3.778517 1.767043 0.000000 20 H 3.070333 2.572635 1.767043 1.766974 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900583 1.665100 0.000000 2 6 0 -0.377330 0.218020 0.000000 3 6 0 1.171034 0.270729 -0.000000 4 6 0 1.911868 -1.069310 -0.000000 5 1 0 2.991942 -0.903651 -0.000000 6 1 0 1.676309 -1.668137 0.882463 7 1 0 1.676309 -1.668137 -0.882463 8 1 0 1.489535 0.849344 -0.874741 9 1 0 1.489535 0.849344 0.874741 10 6 0 -0.900583 -0.499217 1.256333 11 1 0 -0.598067 -1.548308 1.282132 12 1 0 -0.529965 -0.019938 2.167191 13 1 0 -1.993281 -0.472880 1.288262 14 6 0 -0.900583 -0.499217 -1.256333 15 1 0 -0.598067 -1.548308 -1.282132 16 1 0 -1.993281 -0.472880 -1.288262 17 1 0 -0.529965 -0.019938 -2.167191 18 1 0 -1.993841 1.688067 0.000000 19 1 0 -0.555054 2.209395 0.883487 20 1 0 -0.555054 2.209395 -0.883487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2787925 2.4788343 2.4700037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 265.4413124285 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.63D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000146 Ang= 0.02 deg. Initial guess 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') 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) = -237.157390513 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000407 -0.000000000 0.000026712 2 6 0.000000974 0.000000000 -0.000001276 3 6 0.000023403 0.000000000 0.000012628 4 6 -0.000009615 0.000000000 -0.000018203 5 1 0.000001757 -0.000000000 0.000013942 6 1 0.000004554 0.000000565 -0.000001923 7 1 0.000004554 -0.000000565 -0.000001923 8 1 0.000002801 -0.000000103 0.000006622 9 1 0.000002801 0.000000103 0.000006622 10 6 0.000000727 -0.000002443 -0.000008865 11 1 -0.000002712 -0.000003133 -0.000005336 12 1 -0.000003649 -0.000003850 -0.000002431 13 1 -0.000008147 0.000005794 0.000001494 14 6 0.000000727 0.000002443 -0.000008865 15 1 -0.000002712 0.000003133 -0.000005336 16 1 -0.000008147 -0.000005794 0.000001494 17 1 -0.000003649 0.000003850 -0.000002431 18 1 -0.000000057 0.000000000 -0.000011221 19 1 -0.000001602 -0.000000177 -0.000000853 20 1 -0.000001602 0.000000177 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026712 RMS 0.000006909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037429 RMS 0.000005851 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.91D-07 DEPred=-2.87D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.09D-03 DXMaxT set to 4.81D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00301 0.00308 Eigenvalues --- 0.03056 0.04571 0.04773 0.04898 0.05217 Eigenvalues --- 0.05308 0.05322 0.05344 0.05413 0.05440 Eigenvalues --- 0.05458 0.05458 0.05518 0.08692 0.12697 Eigenvalues --- 0.13918 0.14240 0.14552 0.15839 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16077 0.16180 0.23551 Eigenvalues --- 0.27788 0.28252 0.28364 0.28793 0.30497 Eigenvalues --- 0.31810 0.31907 0.31940 0.31985 0.32044 Eigenvalues --- 0.32170 0.32186 0.32192 0.32215 0.32221 Eigenvalues --- 0.32271 0.32291 0.32301 0.34244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.26538619D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86967 0.10234 0.02577 0.00222 Iteration 1 RMS(Cart)= 0.00011781 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.05D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90787 -0.00001 -0.00000 -0.00004 -0.00004 2.90782 R2 2.06641 0.00001 -0.00001 0.00003 0.00002 2.06643 R3 2.06681 -0.00000 -0.00002 0.00002 0.00000 2.06681 R4 2.06681 -0.00000 -0.00002 0.00002 0.00000 2.06681 R5 2.92768 0.00004 -0.00003 0.00012 0.00009 2.92777 R6 2.90711 -0.00000 -0.00002 0.00001 -0.00001 2.90710 R7 2.90711 -0.00000 -0.00002 0.00001 -0.00001 2.90710 R8 2.89353 -0.00001 0.00000 -0.00004 -0.00004 2.89349 R9 2.07131 -0.00000 -0.00002 0.00002 0.00000 2.07131 R10 2.07131 -0.00000 -0.00002 0.00002 0.00000 2.07131 R11 2.06491 0.00001 -0.00001 0.00003 0.00002 2.06493 R12 2.06389 -0.00000 -0.00002 0.00002 -0.00000 2.06389 R13 2.06389 -0.00000 -0.00002 0.00002 -0.00000 2.06389 R14 2.06385 -0.00000 -0.00001 0.00001 -0.00000 2.06384 R15 2.06727 -0.00000 -0.00002 0.00001 -0.00001 2.06726 R16 2.06638 0.00001 -0.00001 0.00003 0.00002 2.06640 R17 2.06385 -0.00000 -0.00001 0.00001 -0.00000 2.06384 R18 2.06638 0.00001 -0.00001 0.00003 0.00002 2.06640 R19 2.06727 -0.00000 -0.00002 0.00001 -0.00001 2.06726 A1 1.93876 0.00001 0.00002 0.00004 0.00006 1.93883 A2 1.93968 0.00000 0.00002 -0.00001 0.00001 1.93969 A3 1.93968 0.00000 0.00002 -0.00001 0.00001 1.93969 A4 1.88116 -0.00001 -0.00002 -0.00003 -0.00004 1.88111 A5 1.88116 -0.00001 -0.00002 -0.00003 -0.00004 1.88111 A6 1.88079 0.00000 -0.00003 0.00003 0.00000 1.88079 A7 1.88373 0.00000 0.00003 -0.00000 0.00002 1.88376 A8 1.89947 -0.00000 -0.00003 -0.00002 -0.00005 1.89942 A9 1.89947 -0.00000 -0.00003 -0.00002 -0.00005 1.89942 A10 1.93456 0.00000 0.00003 0.00002 0.00006 1.93462 A11 1.93456 0.00000 0.00003 0.00002 0.00006 1.93462 A12 1.91121 -0.00000 -0.00003 -0.00001 -0.00004 1.91117 A13 2.04179 0.00000 0.00001 -0.00001 -0.00000 2.04179 A14 1.88428 0.00000 0.00005 -0.00003 0.00003 1.88431 A15 1.88428 0.00000 0.00005 -0.00003 0.00003 1.88431 A16 1.89800 -0.00000 -0.00004 0.00000 -0.00004 1.89797 A17 1.89800 -0.00000 -0.00004 0.00000 -0.00004 1.89797 A18 1.84813 0.00000 -0.00004 0.00006 0.00002 1.84814 A19 1.92363 0.00001 0.00002 0.00006 0.00008 1.92371 A20 1.95573 -0.00000 0.00001 -0.00002 -0.00001 1.95572 A21 1.95573 -0.00000 0.00001 -0.00002 -0.00001 1.95572 A22 1.87163 -0.00001 -0.00002 -0.00003 -0.00005 1.87157 A23 1.87163 -0.00001 -0.00002 -0.00003 -0.00005 1.87157 A24 1.88148 0.00000 -0.00000 0.00004 0.00004 1.88152 A25 1.95296 -0.00000 0.00003 -0.00005 -0.00002 1.95294 A26 1.93958 -0.00000 0.00002 -0.00002 0.00000 1.93958 A27 1.93104 0.00001 0.00004 0.00002 0.00006 1.93110 A28 1.88319 0.00000 -0.00004 0.00005 0.00002 1.88321 A29 1.87469 -0.00000 -0.00003 -0.00001 -0.00004 1.87465 A30 1.87935 -0.00000 -0.00003 0.00001 -0.00002 1.87933 A31 1.95296 -0.00000 0.00003 -0.00005 -0.00002 1.95294 A32 1.93104 0.00001 0.00004 0.00002 0.00006 1.93110 A33 1.93958 -0.00000 0.00002 -0.00002 0.00000 1.93958 A34 1.87469 -0.00000 -0.00003 -0.00001 -0.00004 1.87465 A35 1.88319 0.00000 -0.00004 0.00005 0.00002 1.88321 A36 1.87935 -0.00000 -0.00003 0.00001 -0.00002 1.87933 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04088 0.00000 0.00004 0.00001 0.00005 -1.04083 D3 1.04088 -0.00000 -0.00004 -0.00001 -0.00005 1.04083 D4 -1.04725 -0.00000 0.00001 -0.00001 -0.00001 -1.04725 D5 1.05346 0.00000 0.00004 0.00000 0.00004 1.05351 D6 3.13523 -0.00000 -0.00003 -0.00003 -0.00006 3.13517 D7 1.04725 0.00000 -0.00001 0.00001 0.00001 1.04725 D8 -3.13523 0.00000 0.00003 0.00003 0.00006 -3.13517 D9 -1.05346 -0.00000 -0.00004 -0.00000 -0.00004 -1.05351 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.99534 -0.00000 -0.00000 -0.00002 -0.00002 -0.99536 D12 0.99534 0.00000 0.00000 0.00002 0.00002 0.99536 D13 1.06305 0.00000 0.00000 0.00001 0.00001 1.06307 D14 -3.07387 -0.00000 0.00000 -0.00001 -0.00001 -3.07388 D15 -1.08320 0.00000 0.00001 0.00003 0.00004 -1.08316 D16 -1.06305 -0.00000 -0.00000 -0.00001 -0.00001 -1.06307 D17 1.08320 -0.00000 -0.00001 -0.00003 -0.00004 1.08316 D18 3.07387 0.00000 -0.00000 0.00001 0.00001 3.07388 D19 3.09292 -0.00000 0.00019 -0.00003 0.00016 3.09309 D20 -1.08377 -0.00000 0.00018 -0.00001 0.00017 -1.08360 D21 1.00311 -0.00000 0.00018 0.00001 0.00019 1.00330 D22 -1.12123 -0.00000 0.00022 -0.00003 0.00020 -1.12103 D23 0.98526 -0.00000 0.00021 -0.00001 0.00021 0.98547 D24 3.07214 0.00000 0.00022 0.00001 0.00022 3.07237 D25 1.01850 0.00000 0.00027 0.00001 0.00028 1.01878 D26 3.12499 0.00000 0.00026 0.00003 0.00029 3.12528 D27 -1.07131 0.00001 0.00026 0.00004 0.00031 -1.07101 D28 -3.09292 0.00000 -0.00019 0.00003 -0.00016 -3.09309 D29 -1.00311 0.00000 -0.00018 -0.00001 -0.00019 -1.00330 D30 1.08377 0.00000 -0.00018 0.00001 -0.00017 1.08360 D31 1.12123 0.00000 -0.00022 0.00003 -0.00020 1.12103 D32 -3.07214 -0.00000 -0.00022 -0.00001 -0.00022 -3.07237 D33 -0.98526 0.00000 -0.00021 0.00001 -0.00021 -0.98547 D34 -1.01850 -0.00000 -0.00027 -0.00001 -0.00028 -1.01878 D35 1.07131 -0.00001 -0.00026 -0.00004 -0.00031 1.07101 D36 -3.12499 -0.00000 -0.00026 -0.00003 -0.00029 -3.12528 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.05884 -0.00000 -0.00000 -0.00001 -0.00002 -1.05886 D39 1.05884 0.00000 0.00000 0.00001 0.00002 1.05886 D40 1.00241 -0.00000 -0.00004 0.00003 -0.00001 1.00240 D41 3.08516 -0.00000 -0.00005 0.00002 -0.00003 3.08514 D42 -1.08034 -0.00000 -0.00004 0.00005 0.00001 -1.08033 D43 -1.00241 0.00000 0.00004 -0.00003 0.00001 -1.00240 D44 1.08034 0.00000 0.00004 -0.00005 -0.00001 1.08033 D45 -3.08516 0.00000 0.00005 -0.00002 0.00003 -3.08514 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-9.696798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5384 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5384 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R15 R(10,12) 1.094 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0921 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R19 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.0831 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1356 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1356 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7823 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.7823 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.7613 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.9299 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.8316 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.8316 -DE/DX = 0.0 ! ! A10 A(3,2,10) 110.8424 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8424 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.5042 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9861 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.9611 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.9611 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7475 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.7475 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8899 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2159 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0548 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0548 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2362 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2362 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8008 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8964 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.1298 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.6407 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.8989 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.412 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6788 -DE/DX = 0.0 ! ! A31 A(2,14,15) 111.8964 -DE/DX = 0.0 ! ! A32 A(2,14,16) 110.6407 -DE/DX = 0.0 ! ! A33 A(2,14,17) 111.1298 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.412 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8989 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6788 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,10) -59.6381 -DE/DX = 0.0 ! ! D3 D(18,1,2,14) 59.6381 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.0028 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 60.3591 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 179.6352 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.0028 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -179.6352 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) -60.3591 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.0286 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.0286 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 60.9085 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -176.12 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -62.0629 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -60.9085 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) 62.0629 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) 176.12 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 177.2114 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -62.0956 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 57.4739 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -64.2417 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 56.4513 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) 176.0208 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) 58.3559 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 179.049 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -61.3816 -DE/DX = 0.0 ! ! D28 D(1,2,14,15) -177.2114 -DE/DX = 0.0 ! ! D29 D(1,2,14,16) -57.4739 -DE/DX = 0.0 ! ! D30 D(1,2,14,17) 62.0956 -DE/DX = 0.0 ! ! D31 D(3,2,14,15) 64.2417 -DE/DX = 0.0 ! ! D32 D(3,2,14,16) -176.0208 -DE/DX = 0.0 ! ! D33 D(3,2,14,17) -56.4513 -DE/DX = 0.0 ! ! D34 D(10,2,14,15) -58.3559 -DE/DX = 0.0 ! ! D35 D(10,2,14,16) 61.3816 -DE/DX = 0.0 ! ! D36 D(10,2,14,17) -179.049 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -60.667 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 60.667 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) 57.4339 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 176.7669 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -61.8991 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) -57.4339 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 61.8991 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) -176.7669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008931 0.000000 0.006999 2 6 0 -0.009889 -0.000000 1.545661 3 6 0 1.458188 0.000000 2.040597 4 6 0 1.680691 0.000000 3.555533 5 1 0 2.750068 0.000000 3.780115 6 1 0 1.249665 0.882463 4.033340 7 1 0 1.249665 -0.882463 4.033340 8 1 0 1.959757 -0.874741 1.610869 9 1 0 1.959757 0.874741 1.610869 10 6 0 -0.751871 1.256333 2.033191 11 1 0 -0.837439 1.282132 3.121669 12 1 0 -0.236429 2.167191 1.714778 13 1 0 -1.765576 1.288262 1.624429 14 6 0 -0.751871 -1.256333 2.033191 15 1 0 -0.837439 -1.282132 3.121669 16 1 0 -1.765576 -1.288262 1.624429 17 1 0 -0.236429 -2.167191 1.714778 18 1 0 -1.006483 0.000000 -0.398804 19 1 0 0.523738 0.883487 -0.381099 20 1 0 0.523738 -0.883487 -0.381099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538776 0.000000 3 C 2.497172 1.549261 0.000000 4 C 3.922611 2.626337 1.531189 0.000000 5 H 4.663714 3.551076 2.166766 1.092704 0.000000 6 H 4.304600 2.924682 2.189348 1.092165 1.758998 7 H 4.304600 2.924682 2.189348 1.092165 1.758998 8 H 2.672694 2.156137 1.096088 2.150527 2.468884 9 H 2.672694 2.156137 1.096088 2.150527 2.468884 10 C 2.502527 1.538374 2.542201 3.132612 4.110193 11 H 3.472948 2.193742 2.842970 2.858860 3.866215 12 H 2.770095 2.185552 2.770307 3.429351 4.228652 13 H 2.724806 2.179050 3.496493 4.155182 5.166976 14 C 2.502527 1.538374 2.542201 3.132612 4.110193 15 H 3.472948 2.193742 2.842970 2.858860 3.866215 16 H 2.724806 2.179050 3.496493 4.155182 5.166976 17 H 2.770095 2.185552 2.770307 3.429351 4.228652 18 H 1.093500 2.184981 3.467749 4.780972 5.619167 19 H 1.093708 2.185797 2.741962 4.197161 4.801332 20 H 1.093708 2.185797 2.741962 4.197161 4.801332 6 7 8 9 10 6 H 0.000000 7 H 1.764925 0.000000 8 H 3.075770 2.524412 0.000000 9 H 2.524412 3.075770 1.749482 0.000000 10 C 2.854211 3.546997 3.474587 2.770721 0.000000 11 H 2.312332 3.142071 3.841734 3.205119 1.092141 12 H 3.038870 4.109086 3.753316 2.550384 1.093951 13 H 3.880619 4.427931 4.307769 3.748238 1.093482 14 C 3.546997 2.854211 2.770721 3.474587 2.512666 15 H 3.142071 2.312332 3.205119 3.841734 2.763315 16 H 4.427931 3.880619 3.748238 4.307769 2.769413 17 H 4.109086 3.038870 2.550384 3.753316 3.476720 18 H 5.051024 5.051024 3.688162 3.688162 2.749145 19 H 4.473728 4.809659 3.020174 2.455639 2.755900 20 H 4.809659 4.473728 2.455639 3.020174 3.469121 11 12 13 14 15 11 H 0.000000 12 H 1.767451 0.000000 13 H 1.761592 1.766060 0.000000 14 C 2.763315 3.476720 2.769413 0.000000 15 H 2.564263 3.773378 3.116102 1.092141 0.000000 16 H 3.116102 3.779763 2.576524 1.093482 1.761592 17 H 3.773378 4.334382 3.779763 1.093951 1.767451 18 H 3.750489 3.123608 2.515812 2.749145 3.750489 19 H 3.779035 2.572635 3.070333 3.469121 4.337290 20 H 4.337290 3.778517 3.738929 2.755900 3.779035 16 17 18 19 20 16 H 0.000000 17 H 1.766060 0.000000 18 H 2.515812 3.123608 0.000000 19 H 3.738929 3.778517 1.767043 0.000000 20 H 3.070333 2.572635 1.767043 1.766974 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900583 1.665100 -0.000000 2 6 0 -0.377330 0.218020 -0.000000 3 6 0 1.171034 0.270729 -0.000000 4 6 0 1.911868 -1.069310 0.000000 5 1 0 2.991942 -0.903651 0.000000 6 1 0 1.676309 -1.668137 0.882463 7 1 0 1.676309 -1.668137 -0.882463 8 1 0 1.489535 0.849344 -0.874741 9 1 0 1.489535 0.849344 0.874741 10 6 0 -0.900583 -0.499217 1.256333 11 1 0 -0.598067 -1.548308 1.282132 12 1 0 -0.529965 -0.019938 2.167191 13 1 0 -1.993281 -0.472880 1.288262 14 6 0 -0.900583 -0.499217 -1.256333 15 1 0 -0.598067 -1.548308 -1.282132 16 1 0 -1.993281 -0.472880 -1.288262 17 1 0 -0.529965 -0.019938 -2.167191 18 1 0 -1.993841 1.688067 -0.000000 19 1 0 -0.555054 2.209395 0.883487 20 1 0 -0.555054 2.209395 -0.883487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2787925 2.4788343 2.4700037 ********************************************************************** 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 -- -10.17926 -10.16149 -10.15518 -10.15341 -10.15340 Alpha occ. eigenvalues -- -10.15328 -0.82509 -0.73802 -0.68463 -0.68448 Alpha occ. eigenvalues -- -0.62429 -0.52886 -0.46014 -0.45890 -0.43864 Alpha occ. eigenvalues -- -0.42489 -0.40089 -0.38372 -0.37837 -0.36472 Alpha occ. eigenvalues -- -0.35974 -0.34578 -0.31908 -0.31795 -0.31156 Alpha virt. eigenvalues -- 0.00129 0.01955 0.02470 0.02704 0.04721 Alpha virt. eigenvalues -- 0.05019 0.05314 0.06022 0.06082 0.07170 Alpha virt. eigenvalues -- 0.07952 0.09023 0.09501 0.09666 0.09769 Alpha virt. eigenvalues -- 0.10394 0.12310 0.12673 0.12993 0.14913 Alpha virt. eigenvalues -- 0.15682 0.17305 0.17446 0.17975 0.19711 Alpha virt. eigenvalues -- 0.20027 0.20549 0.21235 0.22628 0.22906 Alpha virt. eigenvalues -- 0.23153 0.24671 0.25352 0.25622 0.25651 Alpha virt. eigenvalues -- 0.26160 0.26320 0.26495 0.28126 0.29899 Alpha virt. eigenvalues -- 0.30627 0.31413 0.38160 0.38760 0.40504 Alpha virt. eigenvalues -- 0.41489 0.42580 0.43462 0.44215 0.46914 Alpha virt. eigenvalues -- 0.49800 0.49835 0.50825 0.52468 0.52513 Alpha virt. eigenvalues -- 0.54453 0.57419 0.58665 0.58824 0.59333 Alpha virt. eigenvalues -- 0.59731 0.60253 0.61199 0.62285 0.64149 Alpha virt. eigenvalues -- 0.64505 0.64553 0.65147 0.67285 0.67384 Alpha virt. eigenvalues -- 0.71332 0.72218 0.73192 0.74017 0.75817 Alpha virt. eigenvalues -- 0.76912 0.77101 0.81232 0.82865 0.85172 Alpha virt. eigenvalues -- 0.87941 0.89956 0.92229 0.94302 0.95807 Alpha virt. eigenvalues -- 0.99057 1.03111 1.05938 1.07072 1.07528 Alpha virt. eigenvalues -- 1.10356 1.13022 1.13772 1.14537 1.19797 Alpha virt. eigenvalues -- 1.20756 1.22111 1.23476 1.24812 1.25715 Alpha virt. eigenvalues -- 1.26559 1.30348 1.35107 1.36648 1.37242 Alpha virt. eigenvalues -- 1.38131 1.42195 1.47738 1.48255 1.48631 Alpha virt. eigenvalues -- 1.50590 1.51037 1.51290 1.53801 1.57061 Alpha virt. eigenvalues -- 1.72706 1.73610 1.78707 1.81630 1.86207 Alpha virt. eigenvalues -- 1.86683 1.87299 1.90473 1.91651 1.93965 Alpha virt. eigenvalues -- 1.99857 2.00459 2.04620 2.09263 2.13546 Alpha virt. eigenvalues -- 2.16990 2.20126 2.21448 2.23204 2.25203 Alpha virt. eigenvalues -- 2.27746 2.30410 2.31622 2.32106 2.34565 Alpha virt. eigenvalues -- 2.36064 2.36825 2.37088 2.40029 2.40380 Alpha virt. eigenvalues -- 2.41210 2.42000 2.42555 2.45349 2.47793 Alpha virt. eigenvalues -- 2.48649 2.50900 2.52510 2.63994 2.66385 Alpha virt. eigenvalues -- 2.68118 2.71484 2.72805 2.74390 2.75665 Alpha virt. eigenvalues -- 2.77727 2.79191 2.87711 2.87883 2.90953 Alpha virt. eigenvalues -- 2.93948 2.96718 2.99939 3.14715 3.16100 Alpha virt. eigenvalues -- 3.19746 3.23354 3.23673 3.24509 3.26037 Alpha virt. eigenvalues -- 3.28135 3.31097 3.32548 3.34591 3.34993 Alpha virt. eigenvalues -- 3.41860 3.46508 3.48180 3.56301 3.56319 Alpha virt. eigenvalues -- 3.57151 3.59971 3.61437 3.62965 3.66565 Alpha virt. eigenvalues -- 3.66690 3.70071 3.71283 3.71474 3.73157 Alpha virt. eigenvalues -- 3.75269 3.82456 3.93423 3.93534 3.96186 Alpha virt. eigenvalues -- 3.98039 4.02720 4.21075 4.23072 4.23282 Alpha virt. eigenvalues -- 4.24778 4.25708 4.27910 4.30385 4.35046 Alpha virt. eigenvalues -- 4.36805 4.43617 4.51165 4.51422 4.57256 Alpha virt. eigenvalues -- 23.75899 23.93412 23.99300 24.04118 24.06399 Alpha virt. eigenvalues -- 24.10455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388202 0.094084 0.068159 -0.076168 0.001177 -0.000689 2 C 0.094084 4.878443 0.047029 0.098547 0.004635 0.008191 3 C 0.068159 0.047029 5.317368 0.143106 -0.035928 -0.057544 4 C -0.076168 0.098547 0.143106 5.168587 0.407543 0.431880 5 H 0.001177 0.004635 -0.035928 0.407543 0.573755 -0.030012 6 H -0.000689 0.008191 -0.057544 0.431880 -0.030012 0.578552 7 H -0.000689 0.008191 -0.057544 0.431880 -0.030012 -0.036402 8 H -0.014219 -0.014723 0.402672 -0.035943 -0.005825 0.007740 9 H -0.014219 -0.014723 0.402672 -0.035943 -0.005825 -0.006887 10 C -0.063431 0.275000 -0.037520 -0.025360 0.001637 -0.002717 11 H 0.024433 -0.029849 -0.014215 0.002340 0.000127 -0.001630 12 H -0.013048 0.003924 -0.013508 -0.005087 -0.000066 0.000090 13 H -0.018530 -0.014881 0.025791 0.000771 0.000023 -0.000004 14 C -0.063431 0.275000 -0.037520 -0.025360 0.001637 -0.003932 15 H 0.024433 -0.029849 -0.014215 0.002340 0.000127 -0.000345 16 H -0.018530 -0.014881 0.025791 0.000771 0.000023 -0.000081 17 H -0.013048 0.003924 -0.013508 -0.005087 -0.000066 0.000087 18 H 0.413087 -0.032253 0.026394 -0.000629 0.000018 -0.000005 19 H 0.394701 0.000173 -0.022166 0.000129 -0.000022 0.000025 20 H 0.394701 0.000173 -0.022166 0.000129 -0.000022 0.000014 7 8 9 10 11 12 1 C -0.000689 -0.014219 -0.014219 -0.063431 0.024433 -0.013048 2 C 0.008191 -0.014723 -0.014723 0.275000 -0.029849 0.003924 3 C -0.057544 0.402672 0.402672 -0.037520 -0.014215 -0.013508 4 C 0.431880 -0.035943 -0.035943 -0.025360 0.002340 -0.005087 5 H -0.030012 -0.005825 -0.005825 0.001637 0.000127 -0.000066 6 H -0.036402 0.007740 -0.006887 -0.002717 -0.001630 0.000090 7 H 0.578552 -0.006887 0.007740 -0.003932 -0.000345 0.000087 8 H -0.006887 0.604260 -0.039106 0.018592 -0.000220 0.000009 9 H 0.007740 -0.039106 0.604260 -0.014140 -0.000485 0.001257 10 C -0.003932 0.018592 -0.014140 5.266117 0.407681 0.386531 11 H -0.000345 -0.000220 -0.000485 0.407681 0.572570 -0.031387 12 H 0.000087 0.000009 0.001257 0.386531 -0.031387 0.564641 13 H -0.000081 -0.000321 -0.000108 0.402907 -0.030291 -0.030222 14 C -0.002717 -0.014140 0.018592 -0.136643 -0.013788 0.021441 15 H -0.001630 -0.000485 -0.000220 -0.013788 0.002059 0.000013 16 H -0.000004 -0.000108 -0.000321 -0.017480 -0.000095 -0.000007 17 H 0.000090 0.001257 0.000009 0.021441 0.000013 -0.000432 18 H -0.000005 0.000021 0.000021 -0.015684 0.000010 -0.000116 19 H 0.000014 -0.000288 0.003084 -0.027710 0.000018 0.001543 20 H 0.000025 0.003084 -0.000288 0.029646 -0.000452 -0.000098 13 14 15 16 17 18 1 C -0.018530 -0.063431 0.024433 -0.018530 -0.013048 0.413087 2 C -0.014881 0.275000 -0.029849 -0.014881 0.003924 -0.032253 3 C 0.025791 -0.037520 -0.014215 0.025791 -0.013508 0.026394 4 C 0.000771 -0.025360 0.002340 0.000771 -0.005087 -0.000629 5 H 0.000023 0.001637 0.000127 0.000023 -0.000066 0.000018 6 H -0.000004 -0.003932 -0.000345 -0.000081 0.000087 -0.000005 7 H -0.000081 -0.002717 -0.001630 -0.000004 0.000090 -0.000005 8 H -0.000321 -0.014140 -0.000485 -0.000108 0.001257 0.000021 9 H -0.000108 0.018592 -0.000220 -0.000321 0.000009 0.000021 10 C 0.402907 -0.136643 -0.013788 -0.017480 0.021441 -0.015684 11 H -0.030291 -0.013788 0.002059 -0.000095 0.000013 0.000010 12 H -0.030222 0.021441 0.000013 -0.000007 -0.000432 -0.000116 13 H 0.564173 -0.017480 -0.000095 0.001831 -0.000007 0.002346 14 C -0.017480 5.266117 0.407681 0.402907 0.386531 -0.015684 15 H -0.000095 0.407681 0.572570 -0.030291 -0.031387 0.000010 16 H 0.001831 0.402907 -0.030291 0.564173 -0.030222 0.002346 17 H -0.000007 0.386531 -0.031387 -0.030222 0.564641 -0.000116 18 H 0.002346 -0.015684 0.000010 0.002346 -0.000116 0.565872 19 H -0.000164 0.029646 -0.000452 0.000018 -0.000098 -0.030704 20 H 0.000018 -0.027710 0.000018 -0.000164 0.001543 -0.030704 19 20 1 C 0.394701 0.394701 2 C 0.000173 0.000173 3 C -0.022166 -0.022166 4 C 0.000129 0.000129 5 H -0.000022 -0.000022 6 H 0.000025 0.000014 7 H 0.000014 0.000025 8 H -0.000288 0.003084 9 H 0.003084 -0.000288 10 C -0.027710 0.029646 11 H 0.000018 -0.000452 12 H 0.001543 -0.000098 13 H -0.000164 0.000018 14 C 0.029646 -0.027710 15 H -0.000452 0.000018 16 H 0.000018 -0.000164 17 H -0.000098 0.001543 18 H -0.030704 -0.030704 19 H 0.565769 -0.030039 20 H -0.030039 0.565769 Mulliken charges: 1 1 C -0.506978 2 C 0.453843 3 C -0.133148 4 C -0.478446 5 H 0.117077 6 H 0.113668 7 H 0.113668 8 H 0.094629 9 H 0.094629 10 C -0.451149 11 H 0.113506 12 H 0.114437 13 H 0.114323 14 C -0.451149 15 H 0.113506 16 H 0.114323 17 H 0.114437 18 H 0.115775 19 H 0.116523 20 H 0.116523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158158 2 C 0.453843 3 C 0.056111 4 C -0.134034 10 C -0.108881 14 C -0.108881 Electronic spatial extent (au): = 705.7123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0578 Y= 0.0088 Z= 0.0000 Tot= 0.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5463 YY= -43.1138 ZZ= -42.5948 XY= 0.2431 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2053 YY= -0.3621 ZZ= 0.1568 XY= 0.2431 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3568 YYY= -2.0805 ZZZ= 0.0000 XYY= 0.6844 XXY= 0.8846 XXZ= 0.0000 XZZ= 1.9904 YZZ= 1.5433 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.5190 YYYY= -323.6837 ZZZZ= -250.7247 XXXY= 58.5754 XXXZ= -0.0000 YYYX= 60.6046 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -133.9388 XXZZ= -119.6531 YYZZ= -92.7073 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 18.8352 N-N= 2.654413124285D+02 E-N=-1.079062934756D+03 KE= 2.359220446450D+02 Symmetry A' KE= 1.885585905941D+02 Symmetry A" KE= 4.736345405089D+01 B after Tr= -0.000560 -0.000000 -0.002125 Rot= 1.000000 0.000000 -0.000509 0.000000 Ang= -0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 H,14,B16,2,A15,1,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=1.53877646 B2=1.54926124 B3=1.5311888 B4=1.09270448 B5=1.0921645 B6=1.0921645 B7=1.09608834 B8=1.09608834 B9=1.53837417 B10=1.09214125 B11=1.09395116 B12=1.09348232 B13=1.53837417 B14=1.09214125 B15=1.09348232 B16=1.09395116 B17=1.09349955 B18=1.09370751 B19=1.09370751 A1=107.92989158 A2=116.98611073 A3=110.215881 A4=112.0548361 A5=112.0548361 A6=107.96111673 A7=107.96111673 A8=108.83158452 A9=111.89641775 A10=111.12976567 A11=110.64069228 A12=108.83158452 A13=111.89641775 A14=110.64069228 A15=111.12976567 A16=111.08305119 A17=111.13560675 A18=111.13560675 D1=180. D2=180. D3=-60.66700302 D4=60.66700302 D5=-57.02856136 D6=57.02856136 D7=120.36192575 D8=177.21143768 D9=-62.09555327 D10=57.47388568 D11=-120.36192575 D12=-177.21143768 D13=-57.47388568 D14=62.09555327 D15=180. D16=-60.00284946 D17=60.00284946 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\10-Mar-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H14 2,2-dimethylbutane\\0,1\ C,0.008930513,0.0000000244,0.0069994365\C,-0.0098887258,-0.0000000002, 1.5456608132\C,1.458187699,0.0000000225,2.0405971715\C,1.6806911732,0. 0000000033,3.5555332548\H,2.7500677682,0.0000000219,3.7801145714\H,1.2 496648129,0.8824625404,4.0333401717\H,1.2496648494,-0.8824625666,4.033 340144\H,1.9597570075,-0.8747409018,1.6108691222\H,1.9597569713,0.8747 40981,1.6108691496\C,-0.7518709921,1.2563327283,2.033190788\H,-0.83743 88161,1.2821315068,3.121669118\H,-0.2364292724,2.1671907705,1.71477815 17\H,-1.7655759146,1.2882618412,1.6244287065\C,-0.7518709401,-1.256332 7747,2.0331907485\H,-0.8374387629,-1.2821315909,3.1216690777\H,-1.7655 758613,-1.2882619167,1.6244286661\H,-0.2364291827,-2.1671907855,1.7147 780836\H,-1.0064831282,0.0000000097,-0.3988039716\H,0.5237382027,0.883 4868497,-0.3810987315\H,0.5237382393,-0.8834867674,-0.3810987592\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-237.1573905\RMSD=1.651e-09\RMSF=6. 909e-06\Dipole=0.0225247,0.,0.0047485\Quadrupole=0.2194969,0.1165889,- 0.3360858,0.,0.0027392,0.\PG=CS [SG(C4H2),X(C2H12)]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 6 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 46.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 10 07:28:27 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 ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" ------------------------ C6H14 2,2-dimethylbutane ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.008930513,0.0000000244,0.0069994365 C,0,-0.0098887258,-0.0000000002,1.5456608132 C,0,1.458187699,0.0000000225,2.0405971715 C,0,1.6806911732,0.0000000033,3.5555332548 H,0,2.7500677682,0.0000000219,3.7801145714 H,0,1.2496648129,0.8824625404,4.0333401717 H,0,1.2496648494,-0.8824625666,4.033340144 H,0,1.9597570075,-0.8747409018,1.6108691222 H,0,1.9597569713,0.874740981,1.6108691496 C,0,-0.7518709921,1.2563327283,2.033190788 H,0,-0.8374388161,1.2821315068,3.121669118 H,0,-0.2364292724,2.1671907705,1.7147781517 H,0,-1.7655759146,1.2882618412,1.6244287065 C,0,-0.7518709401,-1.2563327747,2.0331907485 H,0,-0.8374387629,-1.2821315909,3.1216690777 H,0,-1.7655758613,-1.2882619167,1.6244286661 H,0,-0.2364291827,-2.1671907855,1.7147780836 H,0,-1.0064831282,0.0000000097,-0.3988039716 H,0,0.5237382027,0.8834868497,-0.3810987315 H,0,0.5237382393,-0.8834867674,-0.3810987592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5384 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5384 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5312 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0961 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.0831 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.1356 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.1356 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.7823 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.7823 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.7613 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.9299 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.8316 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 108.8316 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 110.8424 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.8424 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 109.5042 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.9861 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 107.9611 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 107.9611 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.7475 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.7475 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.8899 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.2159 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.0548 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.0548 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.2362 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.2362 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.8008 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.8964 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 111.1298 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 110.6407 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 107.8989 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 107.412 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 107.6788 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 111.8964 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 110.6407 calculate D2E/DX2 analytically ! ! A33 A(2,14,17) 111.1298 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.412 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.8989 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.6788 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,10) -59.6381 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,14) 59.6381 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -60.0028 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,10) 60.3591 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 179.6352 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 60.0028 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) -179.6352 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,14) -60.3591 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -57.0286 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.0286 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 60.9085 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -176.12 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -62.0629 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -60.9085 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,8) 62.0629 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) 176.12 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,11) 177.2114 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,12) -62.0956 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,13) 57.4739 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,11) -64.2417 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,12) 56.4513 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,13) 176.0208 calculate D2E/DX2 analytically ! ! D25 D(14,2,10,11) 58.3559 calculate D2E/DX2 analytically ! ! D26 D(14,2,10,12) 179.049 calculate D2E/DX2 analytically ! ! D27 D(14,2,10,13) -61.3816 calculate D2E/DX2 analytically ! ! D28 D(1,2,14,15) -177.2114 calculate D2E/DX2 analytically ! ! D29 D(1,2,14,16) -57.4739 calculate D2E/DX2 analytically ! ! D30 D(1,2,14,17) 62.0956 calculate D2E/DX2 analytically ! ! D31 D(3,2,14,15) 64.2417 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,16) -176.0208 calculate D2E/DX2 analytically ! ! D33 D(3,2,14,17) -56.4513 calculate D2E/DX2 analytically ! ! D34 D(10,2,14,15) -58.3559 calculate D2E/DX2 analytically ! ! D35 D(10,2,14,16) 61.3816 calculate D2E/DX2 analytically ! ! D36 D(10,2,14,17) -179.049 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,6) -60.667 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 60.667 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,5) 57.4339 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 176.7669 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,7) -61.8991 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,5) -57.4339 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 61.8991 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,7) -176.7669 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008931 0.000000 0.006999 2 6 0 -0.009889 -0.000000 1.545661 3 6 0 1.458188 0.000000 2.040597 4 6 0 1.680691 0.000000 3.555533 5 1 0 2.750068 0.000000 3.780115 6 1 0 1.249665 0.882463 4.033340 7 1 0 1.249665 -0.882463 4.033340 8 1 0 1.959757 -0.874741 1.610869 9 1 0 1.959757 0.874741 1.610869 10 6 0 -0.751871 1.256333 2.033191 11 1 0 -0.837439 1.282132 3.121669 12 1 0 -0.236429 2.167191 1.714778 13 1 0 -1.765576 1.288262 1.624429 14 6 0 -0.751871 -1.256333 2.033191 15 1 0 -0.837439 -1.282132 3.121669 16 1 0 -1.765576 -1.288262 1.624429 17 1 0 -0.236429 -2.167191 1.714778 18 1 0 -1.006483 0.000000 -0.398804 19 1 0 0.523738 0.883487 -0.381099 20 1 0 0.523738 -0.883487 -0.381099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538776 0.000000 3 C 2.497172 1.549261 0.000000 4 C 3.922611 2.626337 1.531189 0.000000 5 H 4.663714 3.551076 2.166766 1.092704 0.000000 6 H 4.304600 2.924682 2.189348 1.092165 1.758998 7 H 4.304600 2.924682 2.189348 1.092165 1.758998 8 H 2.672694 2.156137 1.096088 2.150527 2.468884 9 H 2.672694 2.156137 1.096088 2.150527 2.468884 10 C 2.502527 1.538374 2.542201 3.132612 4.110193 11 H 3.472948 2.193742 2.842970 2.858860 3.866215 12 H 2.770095 2.185552 2.770307 3.429351 4.228652 13 H 2.724806 2.179050 3.496493 4.155182 5.166976 14 C 2.502527 1.538374 2.542201 3.132612 4.110193 15 H 3.472948 2.193742 2.842970 2.858860 3.866215 16 H 2.724806 2.179050 3.496493 4.155182 5.166976 17 H 2.770095 2.185552 2.770307 3.429351 4.228652 18 H 1.093500 2.184981 3.467749 4.780972 5.619167 19 H 1.093708 2.185797 2.741962 4.197161 4.801332 20 H 1.093708 2.185797 2.741962 4.197161 4.801332 6 7 8 9 10 6 H 0.000000 7 H 1.764925 0.000000 8 H 3.075770 2.524412 0.000000 9 H 2.524412 3.075770 1.749482 0.000000 10 C 2.854211 3.546997 3.474587 2.770721 0.000000 11 H 2.312332 3.142071 3.841734 3.205119 1.092141 12 H 3.038870 4.109086 3.753316 2.550384 1.093951 13 H 3.880619 4.427931 4.307769 3.748238 1.093482 14 C 3.546997 2.854211 2.770721 3.474587 2.512666 15 H 3.142071 2.312332 3.205119 3.841734 2.763315 16 H 4.427931 3.880619 3.748238 4.307769 2.769413 17 H 4.109086 3.038870 2.550384 3.753316 3.476720 18 H 5.051024 5.051024 3.688162 3.688162 2.749145 19 H 4.473728 4.809659 3.020174 2.455639 2.755900 20 H 4.809659 4.473728 2.455639 3.020174 3.469121 11 12 13 14 15 11 H 0.000000 12 H 1.767451 0.000000 13 H 1.761592 1.766060 0.000000 14 C 2.763315 3.476720 2.769413 0.000000 15 H 2.564263 3.773378 3.116102 1.092141 0.000000 16 H 3.116102 3.779763 2.576524 1.093482 1.761592 17 H 3.773378 4.334382 3.779763 1.093951 1.767451 18 H 3.750489 3.123608 2.515812 2.749145 3.750489 19 H 3.779035 2.572635 3.070333 3.469121 4.337290 20 H 4.337290 3.778517 3.738929 2.755900 3.779035 16 17 18 19 20 16 H 0.000000 17 H 1.766060 0.000000 18 H 2.515812 3.123608 0.000000 19 H 3.738929 3.778517 1.767043 0.000000 20 H 3.070333 2.572635 1.767043 1.766974 0.000000 Stoichiometry C6H14 Framework group CS[SG(C4H2),X(C2H12)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900583 1.665100 -0.000000 2 6 0 -0.377330 0.218020 -0.000000 3 6 0 1.171034 0.270729 0.000000 4 6 0 1.911868 -1.069310 0.000000 5 1 0 2.991942 -0.903651 0.000000 6 1 0 1.676309 -1.668137 0.882463 7 1 0 1.676309 -1.668137 -0.882463 8 1 0 1.489535 0.849344 -0.874741 9 1 0 1.489535 0.849344 0.874741 10 6 0 -0.900583 -0.499217 1.256333 11 1 0 -0.598067 -1.548308 1.282132 12 1 0 -0.529965 -0.019938 2.167191 13 1 0 -1.993281 -0.472880 1.288262 14 6 0 -0.900583 -0.499217 -1.256333 15 1 0 -0.598067 -1.548308 -1.282132 16 1 0 -1.993281 -0.472880 -1.288262 17 1 0 -0.529965 -0.019938 -2.167191 18 1 0 -1.993841 1.688067 -0.000000 19 1 0 -0.555054 2.209395 0.883487 20 1 0 -0.555054 2.209395 -0.883487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2787925 2.4788343 2.4700037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 159 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 97 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 265.4413124285 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 1.63D-05 NBF= 149 97 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 149 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236699/Gau-2756369.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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') 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) = -237.157390513 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.72720715D+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 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.32D-14 2.38D-09 XBig12= 4.81D+01 1.47D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.32D-14 2.38D-09 XBig12= 3.83D+00 3.63D-01. 42 vectors produced by pass 2 Test12= 1.32D-14 2.38D-09 XBig12= 5.05D-02 3.06D-02. 42 vectors produced by pass 3 Test12= 1.32D-14 2.38D-09 XBig12= 2.34D-04 2.18D-03. 42 vectors produced by pass 4 Test12= 1.32D-14 2.38D-09 XBig12= 7.96D-07 1.39D-04. 28 vectors produced by pass 5 Test12= 1.32D-14 2.38D-09 XBig12= 1.30D-09 5.94D-06. 7 vectors produced by pass 6 Test12= 1.32D-14 2.38D-09 XBig12= 1.44D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 2.38D-09 XBig12= 1.96D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 248 with 42 vectors. Isotropic polarizability for W= 0.000000 75.27 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 -- -10.17926 -10.16149 -10.15518 -10.15341 -10.15340 Alpha occ. eigenvalues -- -10.15328 -0.82509 -0.73802 -0.68463 -0.68448 Alpha occ. eigenvalues -- -0.62429 -0.52886 -0.46014 -0.45890 -0.43864 Alpha occ. eigenvalues -- -0.42489 -0.40089 -0.38372 -0.37837 -0.36472 Alpha occ. eigenvalues -- -0.35974 -0.34578 -0.31908 -0.31795 -0.31156 Alpha virt. eigenvalues -- 0.00129 0.01955 0.02470 0.02704 0.04721 Alpha virt. eigenvalues -- 0.05019 0.05314 0.06022 0.06082 0.07170 Alpha virt. eigenvalues -- 0.07952 0.09023 0.09501 0.09666 0.09769 Alpha virt. eigenvalues -- 0.10394 0.12310 0.12673 0.12993 0.14913 Alpha virt. eigenvalues -- 0.15682 0.17305 0.17446 0.17975 0.19711 Alpha virt. eigenvalues -- 0.20027 0.20549 0.21235 0.22628 0.22906 Alpha virt. eigenvalues -- 0.23153 0.24671 0.25352 0.25622 0.25651 Alpha virt. eigenvalues -- 0.26160 0.26320 0.26495 0.28126 0.29899 Alpha virt. eigenvalues -- 0.30627 0.31413 0.38160 0.38760 0.40504 Alpha virt. eigenvalues -- 0.41489 0.42580 0.43462 0.44215 0.46914 Alpha virt. eigenvalues -- 0.49800 0.49835 0.50825 0.52468 0.52513 Alpha virt. eigenvalues -- 0.54453 0.57419 0.58665 0.58824 0.59333 Alpha virt. eigenvalues -- 0.59731 0.60253 0.61199 0.62285 0.64149 Alpha virt. eigenvalues -- 0.64505 0.64553 0.65147 0.67285 0.67384 Alpha virt. eigenvalues -- 0.71332 0.72218 0.73192 0.74017 0.75817 Alpha virt. eigenvalues -- 0.76912 0.77101 0.81232 0.82865 0.85172 Alpha virt. eigenvalues -- 0.87941 0.89956 0.92229 0.94302 0.95807 Alpha virt. eigenvalues -- 0.99057 1.03111 1.05938 1.07072 1.07528 Alpha virt. eigenvalues -- 1.10356 1.13022 1.13772 1.14537 1.19797 Alpha virt. eigenvalues -- 1.20756 1.22111 1.23476 1.24812 1.25715 Alpha virt. eigenvalues -- 1.26559 1.30348 1.35107 1.36648 1.37242 Alpha virt. eigenvalues -- 1.38131 1.42195 1.47738 1.48255 1.48631 Alpha virt. eigenvalues -- 1.50590 1.51037 1.51290 1.53801 1.57061 Alpha virt. eigenvalues -- 1.72706 1.73610 1.78707 1.81630 1.86207 Alpha virt. eigenvalues -- 1.86683 1.87299 1.90473 1.91651 1.93965 Alpha virt. eigenvalues -- 1.99857 2.00459 2.04620 2.09263 2.13546 Alpha virt. eigenvalues -- 2.16990 2.20126 2.21448 2.23204 2.25203 Alpha virt. eigenvalues -- 2.27746 2.30410 2.31622 2.32106 2.34565 Alpha virt. eigenvalues -- 2.36064 2.36825 2.37088 2.40029 2.40380 Alpha virt. eigenvalues -- 2.41210 2.42000 2.42555 2.45349 2.47793 Alpha virt. eigenvalues -- 2.48649 2.50900 2.52510 2.63994 2.66385 Alpha virt. eigenvalues -- 2.68118 2.71484 2.72805 2.74390 2.75665 Alpha virt. eigenvalues -- 2.77727 2.79191 2.87711 2.87883 2.90953 Alpha virt. eigenvalues -- 2.93948 2.96718 2.99939 3.14715 3.16100 Alpha virt. eigenvalues -- 3.19746 3.23354 3.23673 3.24509 3.26037 Alpha virt. eigenvalues -- 3.28135 3.31097 3.32548 3.34591 3.34993 Alpha virt. eigenvalues -- 3.41860 3.46508 3.48180 3.56301 3.56319 Alpha virt. eigenvalues -- 3.57151 3.59971 3.61437 3.62965 3.66565 Alpha virt. eigenvalues -- 3.66690 3.70071 3.71283 3.71474 3.73157 Alpha virt. eigenvalues -- 3.75269 3.82456 3.93423 3.93534 3.96186 Alpha virt. eigenvalues -- 3.98039 4.02720 4.21075 4.23072 4.23282 Alpha virt. eigenvalues -- 4.24778 4.25708 4.27910 4.30385 4.35046 Alpha virt. eigenvalues -- 4.36805 4.43617 4.51165 4.51422 4.57256 Alpha virt. eigenvalues -- 23.75899 23.93412 23.99300 24.04118 24.06399 Alpha virt. eigenvalues -- 24.10455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388202 0.094084 0.068159 -0.076168 0.001177 -0.000689 2 C 0.094084 4.878443 0.047029 0.098547 0.004635 0.008191 3 C 0.068159 0.047029 5.317368 0.143106 -0.035928 -0.057544 4 C -0.076168 0.098547 0.143106 5.168587 0.407543 0.431880 5 H 0.001177 0.004635 -0.035928 0.407543 0.573755 -0.030012 6 H -0.000689 0.008191 -0.057544 0.431880 -0.030012 0.578552 7 H -0.000689 0.008191 -0.057544 0.431880 -0.030012 -0.036402 8 H -0.014219 -0.014723 0.402672 -0.035943 -0.005825 0.007740 9 H -0.014219 -0.014723 0.402672 -0.035943 -0.005825 -0.006887 10 C -0.063431 0.275000 -0.037520 -0.025360 0.001637 -0.002717 11 H 0.024433 -0.029849 -0.014215 0.002340 0.000127 -0.001630 12 H -0.013048 0.003924 -0.013508 -0.005087 -0.000066 0.000090 13 H -0.018530 -0.014881 0.025791 0.000771 0.000023 -0.000004 14 C -0.063431 0.275000 -0.037520 -0.025360 0.001637 -0.003932 15 H 0.024433 -0.029849 -0.014215 0.002340 0.000127 -0.000345 16 H -0.018530 -0.014881 0.025791 0.000771 0.000023 -0.000081 17 H -0.013048 0.003924 -0.013508 -0.005087 -0.000066 0.000087 18 H 0.413087 -0.032253 0.026394 -0.000629 0.000018 -0.000005 19 H 0.394701 0.000173 -0.022166 0.000129 -0.000022 0.000025 20 H 0.394701 0.000173 -0.022166 0.000129 -0.000022 0.000014 7 8 9 10 11 12 1 C -0.000689 -0.014219 -0.014219 -0.063431 0.024433 -0.013048 2 C 0.008191 -0.014723 -0.014723 0.275000 -0.029849 0.003924 3 C -0.057544 0.402672 0.402672 -0.037520 -0.014215 -0.013508 4 C 0.431880 -0.035943 -0.035943 -0.025360 0.002340 -0.005087 5 H -0.030012 -0.005825 -0.005825 0.001637 0.000127 -0.000066 6 H -0.036402 0.007740 -0.006887 -0.002717 -0.001630 0.000090 7 H 0.578552 -0.006887 0.007740 -0.003932 -0.000345 0.000087 8 H -0.006887 0.604260 -0.039106 0.018592 -0.000220 0.000009 9 H 0.007740 -0.039106 0.604260 -0.014140 -0.000485 0.001257 10 C -0.003932 0.018592 -0.014140 5.266117 0.407681 0.386531 11 H -0.000345 -0.000220 -0.000485 0.407681 0.572570 -0.031387 12 H 0.000087 0.000009 0.001257 0.386531 -0.031387 0.564641 13 H -0.000081 -0.000321 -0.000108 0.402907 -0.030291 -0.030222 14 C -0.002717 -0.014140 0.018592 -0.136643 -0.013788 0.021441 15 H -0.001630 -0.000485 -0.000220 -0.013788 0.002059 0.000013 16 H -0.000004 -0.000108 -0.000321 -0.017480 -0.000095 -0.000007 17 H 0.000090 0.001257 0.000009 0.021441 0.000013 -0.000432 18 H -0.000005 0.000021 0.000021 -0.015684 0.000010 -0.000116 19 H 0.000014 -0.000288 0.003084 -0.027710 0.000018 0.001543 20 H 0.000025 0.003084 -0.000288 0.029646 -0.000452 -0.000098 13 14 15 16 17 18 1 C -0.018530 -0.063431 0.024433 -0.018530 -0.013048 0.413087 2 C -0.014881 0.275000 -0.029849 -0.014881 0.003924 -0.032253 3 C 0.025791 -0.037520 -0.014215 0.025791 -0.013508 0.026394 4 C 0.000771 -0.025360 0.002340 0.000771 -0.005087 -0.000629 5 H 0.000023 0.001637 0.000127 0.000023 -0.000066 0.000018 6 H -0.000004 -0.003932 -0.000345 -0.000081 0.000087 -0.000005 7 H -0.000081 -0.002717 -0.001630 -0.000004 0.000090 -0.000005 8 H -0.000321 -0.014140 -0.000485 -0.000108 0.001257 0.000021 9 H -0.000108 0.018592 -0.000220 -0.000321 0.000009 0.000021 10 C 0.402907 -0.136643 -0.013788 -0.017480 0.021441 -0.015684 11 H -0.030291 -0.013788 0.002059 -0.000095 0.000013 0.000010 12 H -0.030222 0.021441 0.000013 -0.000007 -0.000432 -0.000116 13 H 0.564173 -0.017480 -0.000095 0.001831 -0.000007 0.002346 14 C -0.017480 5.266117 0.407681 0.402907 0.386531 -0.015684 15 H -0.000095 0.407681 0.572570 -0.030291 -0.031387 0.000010 16 H 0.001831 0.402907 -0.030291 0.564173 -0.030222 0.002346 17 H -0.000007 0.386531 -0.031387 -0.030222 0.564641 -0.000116 18 H 0.002346 -0.015684 0.000010 0.002346 -0.000116 0.565872 19 H -0.000164 0.029646 -0.000452 0.000018 -0.000098 -0.030704 20 H 0.000018 -0.027710 0.000018 -0.000164 0.001543 -0.030704 19 20 1 C 0.394701 0.394701 2 C 0.000173 0.000173 3 C -0.022166 -0.022166 4 C 0.000129 0.000129 5 H -0.000022 -0.000022 6 H 0.000025 0.000014 7 H 0.000014 0.000025 8 H -0.000288 0.003084 9 H 0.003084 -0.000288 10 C -0.027710 0.029646 11 H 0.000018 -0.000452 12 H 0.001543 -0.000098 13 H -0.000164 0.000018 14 C 0.029646 -0.027710 15 H -0.000452 0.000018 16 H 0.000018 -0.000164 17 H -0.000098 0.001543 18 H -0.030704 -0.030704 19 H 0.565769 -0.030039 20 H -0.030039 0.565769 Mulliken charges: 1 1 C -0.506979 2 C 0.453844 3 C -0.133148 4 C -0.478446 5 H 0.117077 6 H 0.113668 7 H 0.113668 8 H 0.094629 9 H 0.094629 10 C -0.451149 11 H 0.113506 12 H 0.114437 13 H 0.114323 14 C -0.451149 15 H 0.113506 16 H 0.114323 17 H 0.114437 18 H 0.115775 19 H 0.116523 20 H 0.116523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158158 2 C 0.453844 3 C 0.056111 4 C -0.134034 10 C -0.108881 14 C -0.108881 APT charges: 1 1 C 0.047060 2 C 0.111876 3 C 0.106072 4 C 0.051012 5 H -0.029485 6 H -0.017960 7 H -0.017960 8 H -0.051153 9 H -0.051153 10 C 0.037156 11 H -0.020711 12 H -0.025790 13 H -0.024794 14 C 0.037156 15 H -0.020711 16 H -0.024794 17 H -0.025790 18 H -0.030147 19 H -0.024943 20 H -0.024943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032972 2 C 0.111876 3 C 0.003767 4 C -0.014393 10 C -0.034139 14 C -0.034139 Electronic spatial extent (au): = 705.7123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0578 Y= 0.0088 Z= 0.0000 Tot= 0.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5463 YY= -43.1138 ZZ= -42.5948 XY= 0.2431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2053 YY= -0.3621 ZZ= 0.1568 XY= 0.2431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3568 YYY= -2.0805 ZZZ= -0.0000 XYY= 0.6844 XXY= 0.8846 XXZ= 0.0000 XZZ= 1.9904 YZZ= 1.5433 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.5190 YYYY= -323.6837 ZZZZ= -250.7248 XXXY= 58.5754 XXXZ= -0.0000 YYYX= 60.6046 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -133.9388 XXZZ= -119.6531 YYZZ= -92.7073 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 18.8352 N-N= 2.654413124285D+02 E-N=-1.079062934245D+03 KE= 2.359220445153D+02 Symmetry A' KE= 1.885585905306D+02 Symmetry A" KE= 4.736345398470D+01 Exact polarizability: 77.924 -3.337 75.181 -0.000 -0.000 72.697 Approx polarizability: 102.764 -0.104 102.211 -0.000 0.000 102.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5396 0.0006 0.0007 0.0011 5.6344 6.6395 Low frequencies --- 89.0425 206.2407 244.9422 Diagonal vibrational polarizability: 1.0758333 0.7964136 0.9208818 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 -- 89.0403 206.2404 244.9422 Red. masses -- 1.6837 1.0290 1.1059 Frc consts -- 0.0079 0.0258 0.0391 IR Inten -- 0.0018 0.0072 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 2 6 -0.00 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.03 4 6 -0.00 -0.00 0.17 -0.00 -0.00 0.01 -0.00 -0.00 0.06 5 1 -0.00 -0.00 -0.07 -0.00 -0.00 0.38 -0.00 -0.00 0.40 6 1 0.15 0.28 0.40 -0.28 -0.14 -0.15 -0.26 -0.09 -0.07 7 1 -0.15 -0.28 0.40 0.28 0.14 -0.15 0.26 0.09 -0.07 8 1 -0.04 -0.19 -0.25 0.02 -0.01 -0.01 0.02 -0.03 -0.04 9 1 0.04 0.19 -0.25 -0.02 0.01 -0.01 -0.02 0.03 -0.04 10 6 0.06 -0.06 -0.04 0.02 0.01 0.01 0.04 -0.02 -0.02 11 1 -0.02 -0.08 -0.15 -0.21 -0.06 -0.12 0.11 0.00 0.00 12 1 0.17 -0.16 -0.04 0.27 -0.15 -0.01 -0.01 0.02 -0.02 13 1 0.06 0.02 0.05 0.03 0.26 0.17 0.04 -0.10 -0.03 14 6 -0.06 0.06 -0.04 -0.02 -0.01 0.01 -0.04 0.02 -0.02 15 1 0.02 0.08 -0.15 0.21 0.06 -0.12 -0.11 -0.00 0.00 16 1 -0.06 -0.02 0.05 -0.03 -0.26 0.17 -0.04 0.10 -0.03 17 1 -0.17 0.16 -0.04 -0.27 0.15 -0.01 0.01 -0.02 -0.02 18 1 -0.00 -0.00 0.02 -0.00 -0.00 -0.19 -0.00 -0.00 0.47 19 1 -0.02 -0.06 0.10 -0.15 -0.05 0.08 0.37 0.11 -0.20 20 1 0.02 0.06 0.10 0.15 0.05 0.08 -0.37 -0.11 -0.20 4 5 6 A' A' A" Frequencies -- 254.4922 266.5622 279.3460 Red. masses -- 2.3334 1.0705 1.0987 Frc consts -- 0.0890 0.0448 0.0505 IR Inten -- 0.0252 0.0345 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.04 2 6 -0.04 -0.05 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 3 6 -0.02 -0.05 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.06 4 6 0.19 0.08 0.00 -0.03 -0.04 -0.00 0.00 0.00 -0.02 5 1 0.16 0.30 0.00 -0.03 -0.08 -0.00 0.00 0.00 -0.27 6 1 0.31 0.03 0.00 -0.05 -0.04 -0.00 0.19 0.05 0.06 7 1 0.31 0.03 -0.00 -0.05 -0.04 0.00 -0.19 -0.05 0.06 8 1 -0.08 -0.01 0.01 0.03 -0.02 -0.00 0.02 0.06 0.11 9 1 -0.08 -0.01 -0.01 0.03 -0.02 0.00 -0.02 -0.06 0.11 10 6 -0.15 -0.02 -0.03 0.02 0.02 0.01 -0.03 -0.00 0.00 11 1 -0.07 0.00 0.06 0.34 0.12 0.22 -0.26 -0.07 -0.14 12 1 -0.32 0.05 0.01 -0.29 0.28 -0.00 0.17 -0.18 0.01 13 1 -0.16 -0.10 -0.20 0.00 -0.32 -0.19 -0.02 0.24 0.11 14 6 -0.15 -0.02 0.03 0.02 0.02 -0.01 0.03 0.00 0.00 15 1 -0.07 0.00 -0.06 0.34 0.12 -0.22 0.26 0.07 -0.14 16 1 -0.16 -0.10 0.20 0.00 -0.32 0.19 0.02 -0.24 0.11 17 1 -0.32 0.05 -0.01 -0.29 0.28 0.00 -0.17 0.18 0.01 18 1 0.16 0.19 0.00 -0.02 -0.03 0.00 0.00 0.00 0.28 19 1 0.24 -0.04 -0.00 -0.04 0.01 0.00 0.26 0.14 -0.23 20 1 0.24 -0.04 0.00 -0.04 0.01 -0.00 -0.26 -0.14 -0.23 7 8 9 A" A' A' Frequencies -- 333.8673 354.9129 406.9407 Red. masses -- 2.0762 2.2673 2.2306 Frc consts -- 0.1364 0.1683 0.2176 IR Inten -- 0.0058 0.0113 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.15 -0.11 -0.09 -0.00 -0.14 0.01 -0.00 2 6 0.00 -0.00 0.01 -0.01 -0.06 0.00 0.10 0.09 0.00 3 6 -0.00 -0.00 -0.14 0.01 -0.10 0.00 0.15 -0.00 -0.00 4 6 -0.00 -0.00 -0.03 0.15 -0.06 -0.00 0.08 -0.08 -0.00 5 1 -0.00 -0.00 0.05 0.12 0.09 -0.00 0.09 -0.15 0.00 6 1 -0.08 0.05 -0.02 0.22 -0.09 0.00 0.04 -0.06 0.00 7 1 0.08 -0.05 -0.02 0.22 -0.09 -0.00 0.04 -0.06 -0.00 8 1 -0.13 -0.14 -0.28 0.00 -0.09 0.00 0.19 -0.03 -0.00 9 1 0.13 0.14 -0.28 0.00 -0.09 -0.00 0.19 -0.03 0.00 10 6 -0.14 0.08 0.00 -0.02 0.13 0.11 -0.06 0.01 -0.13 11 1 -0.29 0.04 0.09 -0.12 0.10 0.28 -0.16 -0.02 -0.22 12 1 -0.17 0.09 0.01 0.11 0.25 -0.01 -0.19 -0.14 0.01 13 1 -0.14 0.24 -0.11 -0.01 0.27 0.20 -0.06 0.09 -0.32 14 6 0.14 -0.08 0.00 -0.02 0.13 -0.11 -0.06 0.01 0.13 15 1 0.29 -0.04 0.09 -0.12 0.10 -0.28 -0.16 -0.02 0.22 16 1 0.14 -0.24 -0.11 -0.01 0.27 -0.20 -0.06 0.09 0.32 17 1 0.17 -0.09 0.01 0.11 0.25 0.01 -0.19 -0.14 -0.01 18 1 -0.00 -0.00 0.32 -0.12 -0.24 0.00 -0.14 -0.27 -0.00 19 1 0.12 -0.11 0.17 -0.19 -0.05 0.00 -0.29 0.10 0.01 20 1 -0.12 0.11 0.17 -0.19 -0.05 -0.00 -0.29 0.10 -0.01 10 11 12 A" A' A' Frequencies -- 418.1537 484.4370 705.3822 Red. masses -- 1.9999 2.4045 3.1056 Frc consts -- 0.2060 0.3325 0.9104 IR Inten -- 0.0429 0.2374 0.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 -0.08 0.20 -0.00 -0.06 0.16 -0.00 2 6 -0.00 -0.00 0.14 -0.12 0.11 0.00 -0.04 -0.00 -0.00 3 6 -0.00 0.00 -0.09 -0.10 -0.13 -0.00 0.21 0.11 -0.00 4 6 -0.00 0.00 -0.02 0.10 -0.10 -0.00 0.07 -0.04 0.00 5 1 -0.00 0.00 0.10 0.06 0.21 0.00 0.13 -0.43 -0.00 6 1 -0.10 -0.01 -0.05 0.28 -0.16 0.01 -0.16 0.03 -0.01 7 1 0.10 0.01 -0.05 0.28 -0.16 -0.01 -0.16 0.03 0.01 8 1 -0.20 -0.17 -0.28 -0.04 -0.15 0.01 0.19 0.10 -0.01 9 1 0.20 0.17 -0.28 -0.04 -0.15 -0.01 0.19 0.10 0.01 10 6 -0.07 -0.12 0.08 0.05 -0.02 -0.02 -0.08 -0.10 0.18 11 1 -0.06 -0.12 -0.03 0.23 0.02 -0.23 -0.07 -0.10 0.20 12 1 -0.16 -0.23 0.18 0.14 -0.11 -0.01 -0.07 -0.09 0.17 13 1 -0.07 -0.15 -0.02 0.05 -0.21 0.17 -0.08 -0.13 0.22 14 6 0.07 0.12 0.08 0.05 -0.02 0.02 -0.08 -0.10 -0.18 15 1 0.06 0.12 -0.03 0.23 0.02 0.23 -0.07 -0.10 -0.20 16 1 0.07 0.15 -0.02 0.05 -0.21 -0.17 -0.08 -0.13 -0.22 17 1 0.16 0.23 0.18 0.14 -0.11 0.01 -0.07 -0.09 -0.17 18 1 0.00 0.00 -0.24 -0.08 0.25 -0.00 -0.06 0.28 -0.00 19 1 -0.08 0.23 -0.22 -0.06 0.19 0.00 -0.00 0.14 -0.01 20 1 0.08 -0.23 -0.22 -0.06 0.19 -0.00 -0.00 0.14 0.01 13 14 15 A" A' A' Frequencies -- 786.2792 866.6003 929.7599 Red. masses -- 1.1902 2.0639 1.7882 Frc consts -- 0.4336 0.9132 0.9108 IR Inten -- 2.0059 0.1488 0.6126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 0.12 0.00 0.10 -0.12 -0.00 2 6 -0.00 -0.00 -0.01 0.18 -0.01 0.00 -0.01 0.15 -0.00 3 6 0.00 -0.00 -0.11 -0.08 -0.09 0.00 0.01 -0.00 -0.00 4 6 -0.00 0.00 -0.04 -0.09 0.06 -0.00 -0.02 0.01 0.00 5 1 -0.00 -0.00 0.18 -0.14 0.42 -0.00 -0.04 0.13 -0.00 6 1 -0.17 0.37 0.17 0.12 0.01 0.02 0.06 -0.01 0.01 7 1 0.17 -0.37 0.17 0.12 0.01 -0.02 0.06 -0.01 -0.01 8 1 0.13 0.44 0.24 -0.01 -0.12 0.01 0.08 -0.03 0.01 9 1 -0.13 -0.44 0.24 -0.01 -0.12 -0.01 0.08 -0.03 -0.01 10 6 -0.01 -0.02 0.03 0.03 -0.05 0.09 -0.05 0.04 0.09 11 1 -0.05 -0.03 0.06 -0.17 -0.11 0.18 0.16 0.09 -0.30 12 1 -0.05 -0.02 0.05 -0.17 -0.09 0.19 -0.04 -0.24 0.23 13 1 -0.01 0.01 -0.02 0.02 0.12 -0.21 -0.06 -0.24 0.16 14 6 0.01 0.02 0.03 0.03 -0.05 -0.09 -0.05 0.04 -0.09 15 1 0.05 0.03 0.06 -0.17 -0.11 -0.18 0.16 0.09 0.30 16 1 0.01 -0.01 -0.02 0.02 0.12 0.21 -0.06 -0.24 -0.16 17 1 0.05 0.02 0.05 -0.17 -0.09 -0.19 -0.04 -0.24 -0.23 18 1 0.00 0.00 -0.02 0.01 -0.24 0.00 0.09 -0.46 0.00 19 1 -0.01 0.01 -0.00 -0.20 0.24 0.01 -0.10 -0.03 0.02 20 1 0.01 -0.01 -0.00 -0.20 0.24 -0.01 -0.10 -0.03 -0.02 16 17 18 A" A" A" Frequencies -- 929.8473 961.6332 1000.7967 Red. masses -- 1.8378 1.2033 1.2703 Frc consts -- 0.9362 0.6556 0.7496 IR Inten -- 0.0146 0.0142 0.5960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.08 0.00 -0.00 0.08 0.00 0.00 0.01 2 6 -0.00 0.00 0.16 -0.00 0.00 0.01 0.00 -0.00 0.06 3 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.05 4 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 5 1 -0.00 0.00 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.15 6 1 -0.04 0.09 0.04 0.00 -0.00 -0.00 -0.11 0.23 0.08 7 1 0.04 -0.09 0.04 -0.00 0.00 -0.00 0.11 -0.23 0.08 8 1 -0.11 0.06 0.02 -0.01 -0.01 -0.01 -0.31 0.04 -0.03 9 1 0.11 -0.06 0.02 0.01 0.01 -0.01 0.31 -0.04 -0.03 10 6 0.09 0.09 -0.07 0.00 -0.06 -0.04 -0.06 0.04 -0.05 11 1 -0.02 0.06 -0.25 -0.10 -0.08 0.36 0.22 0.11 -0.15 12 1 -0.14 -0.11 0.13 0.09 0.27 -0.25 0.21 0.04 -0.16 13 1 0.08 0.12 -0.37 0.01 0.15 0.07 -0.06 -0.19 0.33 14 6 -0.09 -0.09 -0.07 -0.00 0.06 -0.04 0.06 -0.04 -0.05 15 1 0.02 -0.06 -0.25 0.10 0.08 0.36 -0.22 -0.11 -0.15 16 1 -0.08 -0.12 -0.37 -0.01 -0.15 0.07 0.06 0.19 0.33 17 1 0.14 0.11 0.13 -0.09 -0.27 -0.25 -0.21 -0.04 -0.16 18 1 0.00 -0.00 -0.14 0.00 -0.00 -0.17 0.00 -0.00 -0.00 19 1 -0.11 0.35 -0.09 -0.10 0.37 -0.11 -0.01 0.04 -0.01 20 1 0.11 -0.35 -0.09 0.10 -0.37 -0.11 0.01 -0.04 -0.01 19 20 21 A' A' A' Frequencies -- 1012.6525 1021.0080 1094.3099 Red. masses -- 1.3005 2.3961 1.6521 Frc consts -- 0.7857 1.4717 1.1657 IR Inten -- 2.1800 2.2112 1.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.00 -0.01 0.02 0.00 0.07 0.02 -0.00 2 6 -0.01 0.05 0.00 -0.04 -0.04 0.00 0.01 0.00 0.00 3 6 0.04 0.04 0.00 0.19 -0.18 0.00 0.01 0.16 0.00 4 6 -0.07 -0.04 -0.00 -0.11 0.18 -0.00 -0.06 -0.11 -0.00 5 1 -0.13 0.40 0.00 -0.13 0.32 0.00 -0.12 0.35 0.00 6 1 0.23 -0.10 0.04 -0.04 0.19 0.02 0.30 -0.19 0.04 7 1 0.23 -0.10 -0.04 -0.04 0.19 -0.02 0.30 -0.19 -0.04 8 1 0.23 -0.07 -0.00 0.33 -0.26 -0.00 0.11 0.09 -0.01 9 1 0.23 -0.07 0.00 0.33 -0.26 0.00 0.11 0.09 0.01 10 6 0.02 0.00 0.03 -0.05 -0.01 -0.05 -0.04 -0.05 -0.04 11 1 -0.07 -0.02 -0.01 0.10 0.04 0.03 0.03 -0.02 0.19 12 1 -0.10 -0.06 0.11 0.17 0.12 -0.20 0.14 0.18 -0.23 13 1 0.02 0.07 -0.13 -0.04 -0.09 0.24 -0.03 0.01 0.20 14 6 0.02 0.00 -0.03 -0.05 -0.01 0.05 -0.04 -0.05 0.04 15 1 -0.07 -0.02 0.01 0.10 0.04 -0.03 0.03 -0.02 -0.19 16 1 0.02 0.07 0.13 -0.04 -0.09 -0.24 -0.03 0.01 -0.20 17 1 -0.10 -0.06 -0.11 0.17 0.12 0.20 0.14 0.18 0.23 18 1 -0.07 0.47 0.00 -0.02 0.01 -0.00 0.06 -0.28 0.00 19 1 0.26 -0.21 -0.04 -0.03 0.03 0.00 -0.13 0.10 0.03 20 1 0.26 -0.21 0.04 -0.03 0.03 -0.00 -0.13 0.10 -0.03 22 23 24 A" A' A" Frequencies -- 1104.3542 1234.5439 1244.9773 Red. masses -- 1.4194 2.4484 2.0710 Frc consts -- 1.0199 2.1986 1.8912 IR Inten -- 0.1761 6.9774 2.0895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.05 -0.06 -0.00 -0.00 0.00 -0.09 2 6 -0.00 -0.00 0.03 -0.12 0.27 0.00 0.00 -0.00 0.23 3 6 -0.00 -0.00 0.11 -0.05 -0.05 -0.00 -0.00 0.00 -0.13 4 6 0.00 0.00 -0.07 0.06 0.04 0.00 -0.00 -0.00 0.11 5 1 0.00 -0.00 0.14 0.09 -0.19 -0.00 -0.00 0.00 -0.19 6 1 -0.09 0.23 0.07 -0.15 0.06 -0.04 0.10 -0.32 -0.08 7 1 0.09 -0.23 0.07 -0.15 0.06 0.04 -0.10 0.32 -0.08 8 1 -0.35 -0.07 -0.06 0.19 -0.14 0.02 -0.12 0.37 0.08 9 1 0.35 0.07 -0.06 0.19 -0.14 -0.02 0.12 -0.37 0.08 10 6 0.06 -0.04 -0.01 0.04 -0.10 -0.01 -0.00 -0.02 -0.06 11 1 -0.15 -0.09 0.20 -0.17 -0.14 0.33 0.06 0.01 0.06 12 1 -0.07 0.09 -0.03 -0.11 0.21 -0.10 0.08 0.13 -0.17 13 1 0.06 0.18 -0.18 0.04 0.25 -0.04 0.01 0.10 0.02 14 6 -0.06 0.04 -0.01 0.04 -0.10 0.01 0.00 0.02 -0.06 15 1 0.15 0.09 0.20 -0.17 -0.14 -0.33 -0.06 -0.01 0.06 16 1 -0.06 -0.18 -0.18 0.04 0.25 0.04 -0.01 -0.10 0.02 17 1 0.07 -0.09 -0.03 -0.11 0.21 0.10 -0.08 -0.13 -0.17 18 1 -0.00 0.00 0.15 0.05 -0.23 0.00 -0.00 0.00 0.18 19 1 0.07 -0.31 0.08 0.01 -0.09 0.03 0.02 -0.25 0.07 20 1 -0.07 0.31 0.08 0.01 -0.09 -0.03 -0.02 0.25 0.07 25 26 27 A' A" A' Frequencies -- 1269.4304 1335.6995 1371.5211 Red. masses -- 2.7454 1.3169 1.4308 Frc consts -- 2.6066 1.3843 1.5858 IR Inten -- 3.2591 0.7423 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.00 0.00 0.00 -0.04 -0.00 0.02 -0.00 2 6 0.30 0.15 -0.00 -0.00 -0.00 0.14 0.03 -0.07 0.00 3 6 -0.09 -0.04 0.00 0.00 -0.00 0.00 -0.15 0.07 0.00 4 6 0.04 0.00 -0.00 -0.00 -0.00 -0.07 0.04 0.04 -0.00 5 1 0.04 -0.07 0.00 -0.00 0.00 0.12 0.08 -0.19 0.00 6 1 -0.12 0.03 -0.03 -0.03 0.17 0.04 -0.07 -0.08 -0.10 7 1 -0.12 0.03 0.03 0.03 -0.17 0.04 -0.07 -0.08 0.10 8 1 -0.14 0.03 0.02 0.55 -0.31 -0.00 0.56 -0.28 0.02 9 1 -0.14 0.03 -0.02 -0.55 0.31 -0.00 0.56 -0.28 -0.02 10 6 -0.10 -0.04 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 0.02 11 1 0.18 0.05 0.16 0.09 0.03 -0.01 0.08 0.04 -0.10 12 1 0.18 0.02 -0.14 0.06 0.07 -0.09 0.11 0.01 -0.05 13 1 -0.07 -0.08 0.34 -0.00 0.07 0.01 -0.02 -0.01 -0.09 14 6 -0.10 -0.04 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.02 15 1 0.18 0.05 -0.16 -0.09 -0.03 -0.01 0.08 0.04 0.10 16 1 -0.07 -0.08 -0.34 0.00 -0.07 0.01 -0.02 -0.01 0.09 17 1 0.18 0.02 0.14 -0.06 -0.07 -0.09 0.11 0.01 0.05 18 1 -0.07 0.30 -0.00 -0.00 0.00 0.14 -0.00 -0.05 -0.00 19 1 0.27 -0.11 -0.09 -0.03 -0.08 0.04 0.02 -0.01 0.01 20 1 0.27 -0.11 0.09 0.03 0.08 0.04 0.02 -0.01 -0.01 28 29 30 A' A" A' Frequencies -- 1399.3764 1400.2802 1413.8314 Red. masses -- 1.2337 1.2337 1.2326 Frc consts -- 1.4234 1.4253 1.4516 IR Inten -- 6.6012 8.9517 7.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.00 -0.00 0.00 -0.01 0.02 -0.03 0.00 2 6 0.00 0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 3 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 4 6 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.07 -0.11 0.00 5 1 0.01 -0.12 -0.00 -0.00 0.00 -0.04 -0.05 0.54 -0.00 6 1 0.08 -0.06 -0.03 -0.02 0.01 -0.00 -0.38 0.35 0.17 7 1 0.08 -0.06 0.03 0.02 -0.01 -0.00 -0.38 0.35 -0.17 8 1 -0.04 0.03 0.01 0.05 -0.02 0.00 0.08 -0.04 -0.00 9 1 -0.04 0.03 -0.01 -0.05 0.02 0.00 0.08 -0.04 0.00 10 6 -0.02 -0.03 0.04 0.03 0.04 -0.08 0.00 0.01 0.00 11 1 0.13 0.01 -0.19 -0.17 -0.02 0.35 -0.04 -0.01 -0.02 12 1 0.10 0.17 -0.12 -0.22 -0.27 0.20 0.01 0.02 -0.01 13 1 -0.01 0.15 -0.18 0.02 -0.17 0.37 0.00 -0.05 -0.01 14 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 0.00 0.01 -0.00 15 1 0.13 0.01 0.19 0.17 0.02 0.35 -0.04 -0.01 0.02 16 1 -0.01 0.15 0.18 -0.02 0.17 0.37 0.00 -0.05 0.01 17 1 0.10 0.17 0.12 0.22 0.27 0.20 0.01 0.02 0.01 18 1 0.03 0.46 0.00 -0.00 -0.00 0.05 0.01 0.13 0.00 19 1 -0.22 0.36 -0.17 -0.02 -0.01 0.01 -0.08 0.12 -0.05 20 1 -0.22 0.36 0.17 0.02 0.01 0.01 -0.08 0.12 0.05 31 32 33 A' A' A" Frequencies -- 1431.5065 1481.6281 1482.3716 Red. masses -- 1.2244 1.0641 1.0476 Frc consts -- 1.4783 1.3763 1.3564 IR Inten -- 4.3388 0.0528 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 2 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 3 6 -0.02 0.02 0.00 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 5 1 0.02 -0.10 0.00 -0.02 0.11 0.00 -0.00 0.00 -0.17 6 1 0.03 -0.10 -0.07 -0.09 -0.13 -0.12 -0.12 0.02 -0.01 7 1 0.03 -0.10 0.07 -0.09 -0.13 0.12 0.12 -0.02 -0.01 8 1 0.08 -0.11 -0.04 0.15 0.37 0.32 0.00 -0.01 -0.00 9 1 0.08 -0.11 0.04 0.15 0.37 -0.32 -0.00 0.01 -0.00 10 6 0.03 0.04 -0.06 -0.01 0.01 -0.00 -0.00 0.03 0.02 11 1 -0.15 -0.02 0.27 -0.01 0.01 0.13 -0.22 -0.04 0.10 12 1 -0.18 -0.22 0.17 0.15 -0.11 -0.00 0.29 -0.05 -0.08 13 1 0.02 -0.15 0.28 -0.01 -0.08 -0.11 -0.02 -0.33 -0.23 14 6 0.03 0.04 0.06 -0.01 0.01 0.00 0.00 -0.03 0.02 15 1 -0.15 -0.02 -0.27 -0.01 0.01 -0.13 0.22 0.04 0.10 16 1 0.02 -0.15 -0.28 -0.01 -0.08 0.11 0.02 0.33 -0.23 17 1 -0.18 -0.22 -0.17 0.15 -0.11 0.00 -0.29 0.05 -0.08 18 1 0.03 0.31 -0.00 0.02 0.20 -0.00 0.00 0.00 0.40 19 1 -0.17 0.24 -0.11 -0.21 -0.14 0.18 -0.25 0.08 0.03 20 1 -0.17 0.24 0.11 -0.21 -0.14 -0.18 0.25 -0.08 0.03 34 35 36 A" A' A" Frequencies -- 1487.6933 1491.0865 1503.0317 Red. masses -- 1.0434 1.0478 1.0436 Frc consts -- 1.3606 1.3726 1.3891 IR Inten -- 0.2629 0.0971 13.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.03 2 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 3 6 0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 5 1 -0.00 0.00 -0.21 -0.01 0.06 -0.00 -0.00 0.00 0.50 6 1 -0.14 0.02 -0.02 -0.04 -0.10 -0.08 0.35 -0.07 0.03 7 1 0.14 -0.02 -0.02 -0.04 -0.10 0.08 -0.35 0.07 0.03 8 1 0.02 -0.02 -0.00 0.10 0.22 0.19 -0.05 0.05 -0.00 9 1 -0.02 0.02 -0.00 0.10 0.22 -0.19 0.05 -0.05 -0.00 10 6 0.03 -0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 11 1 -0.25 -0.09 -0.33 -0.24 -0.07 -0.11 0.05 0.01 -0.04 12 1 -0.28 0.34 -0.05 -0.03 0.15 -0.06 -0.10 0.01 0.03 13 1 0.02 -0.09 0.23 0.01 -0.20 0.03 0.00 0.09 0.07 14 6 -0.03 0.01 0.01 0.02 0.01 -0.01 -0.00 0.01 0.00 15 1 0.25 0.09 -0.33 -0.24 -0.07 0.11 -0.05 -0.01 -0.04 16 1 -0.02 0.09 0.23 0.01 -0.20 -0.03 -0.00 -0.09 0.07 17 1 0.28 -0.34 -0.05 -0.03 0.15 0.06 0.10 -0.01 0.03 18 1 0.00 0.00 0.16 -0.02 -0.26 0.00 -0.00 -0.00 0.46 19 1 -0.10 0.04 0.01 0.28 0.24 -0.27 -0.30 0.11 0.03 20 1 0.10 -0.04 0.01 0.28 0.24 0.27 0.30 -0.11 0.03 37 38 39 A' A' A" Frequencies -- 1508.4986 1511.2193 1513.0102 Red. masses -- 1.0712 1.0489 1.0543 Frc consts -- 1.4362 1.4113 1.4219 IR Inten -- 6.0425 7.6691 0.0513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 2 6 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.00 0.00 0.03 3 6 -0.05 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 4 6 -0.03 -0.03 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 5 1 0.03 -0.31 0.00 0.02 -0.20 -0.00 -0.00 0.00 0.42 6 1 0.25 0.34 0.31 0.17 0.18 0.17 0.29 -0.04 0.03 7 1 0.25 0.34 -0.31 0.17 0.18 -0.17 -0.29 0.04 0.03 8 1 0.18 0.18 0.21 -0.04 -0.09 -0.07 0.03 0.01 0.00 9 1 0.18 0.18 -0.21 -0.04 -0.09 0.07 -0.03 -0.01 0.00 10 6 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.02 0.02 0.01 11 1 0.05 0.01 -0.05 -0.17 -0.03 0.20 -0.30 -0.08 -0.04 12 1 -0.16 0.02 0.05 0.35 -0.11 -0.07 0.08 0.12 -0.08 13 1 0.01 0.10 0.14 -0.02 -0.29 -0.28 0.00 -0.30 -0.04 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.02 -0.02 0.01 15 1 0.05 0.01 0.05 -0.17 -0.03 -0.20 0.30 0.08 -0.04 16 1 0.01 0.10 -0.14 -0.02 -0.29 0.28 -0.00 0.30 -0.04 17 1 -0.16 0.02 -0.05 0.35 -0.11 0.07 -0.08 -0.12 -0.08 18 1 -0.00 0.03 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.32 19 1 -0.01 0.01 0.00 0.03 0.04 -0.04 0.22 -0.08 -0.02 20 1 -0.01 0.01 -0.00 0.03 0.04 0.04 -0.22 0.08 -0.02 40 41 42 A' A' A' Frequencies -- 1519.9902 2999.1491 3011.2493 Red. masses -- 1.0597 1.0582 1.0345 Frc consts -- 1.4425 5.6078 5.5266 IR Inten -- 15.4094 30.0419 36.2737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 -0.00 2 6 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 0.03 0.06 -0.00 0.00 0.01 -0.00 4 6 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.01 0.06 -0.00 0.07 0.02 0.00 -0.01 -0.00 -0.00 6 1 -0.04 -0.00 -0.01 0.01 0.02 -0.03 0.01 0.02 -0.03 7 1 -0.04 -0.00 0.01 0.01 0.02 0.03 0.01 0.02 0.03 8 1 0.03 0.07 0.06 -0.19 -0.35 0.56 -0.02 -0.03 0.06 9 1 0.03 0.07 -0.06 -0.19 -0.35 -0.56 -0.02 -0.03 -0.06 10 6 -0.02 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 11 1 0.32 0.10 0.24 0.01 -0.04 -0.00 0.04 -0.14 -0.00 12 1 0.09 -0.29 0.10 0.02 0.03 0.05 0.07 0.09 0.17 13 1 -0.01 0.25 -0.12 -0.06 0.00 -0.00 -0.18 0.01 -0.00 14 6 -0.02 -0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.32 0.10 -0.24 0.01 -0.04 0.00 0.04 -0.14 0.00 16 1 -0.01 0.25 0.12 -0.06 0.00 0.00 -0.18 0.01 0.00 17 1 0.09 -0.29 -0.10 0.02 0.03 -0.05 0.07 0.09 -0.17 18 1 -0.02 -0.23 0.00 -0.08 -0.00 0.00 0.51 0.00 0.00 19 1 0.20 0.19 -0.20 0.04 0.05 0.09 -0.17 -0.24 -0.42 20 1 0.20 0.19 0.20 0.04 0.05 -0.09 -0.17 -0.24 0.42 43 44 45 A" A' A" Frequencies -- 3014.1759 3021.8446 3026.7715 Red. masses -- 1.0350 1.0368 1.1026 Frc consts -- 5.5402 5.5782 5.9513 IR Inten -- 41.4810 18.1711 17.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.09 4 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 5 1 0.00 0.00 -0.00 0.17 0.03 -0.00 0.00 0.00 0.01 6 1 -0.01 -0.01 0.02 -0.04 -0.08 0.13 0.04 0.08 -0.11 7 1 0.01 0.01 0.02 -0.04 -0.08 -0.13 -0.04 -0.08 -0.11 8 1 0.00 0.00 -0.00 -0.04 -0.07 0.10 -0.20 -0.37 0.55 9 1 -0.00 -0.00 -0.00 -0.04 -0.07 -0.10 0.20 0.37 0.55 10 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 11 1 -0.10 0.33 0.00 -0.09 0.28 0.00 0.01 -0.02 0.00 12 1 -0.16 -0.21 -0.37 -0.14 -0.17 -0.32 -0.01 -0.02 -0.03 13 1 0.41 -0.02 -0.00 0.35 -0.01 -0.00 -0.01 0.00 0.00 14 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 15 1 0.10 -0.33 0.00 -0.09 0.28 -0.00 -0.01 0.02 0.00 16 1 -0.41 0.02 -0.00 0.35 -0.01 0.00 0.01 -0.00 0.00 17 1 0.16 0.21 -0.37 -0.14 -0.17 0.32 0.01 0.02 -0.03 18 1 -0.00 -0.00 -0.00 0.24 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.01 0.01 -0.08 -0.12 -0.19 -0.02 -0.02 -0.04 20 1 -0.00 -0.01 0.01 -0.08 -0.12 0.19 0.02 0.02 -0.04 46 47 48 A' A" A' Frequencies -- 3029.3097 3070.2949 3070.8177 Red. masses -- 1.0359 1.1020 1.1018 Frc consts -- 5.6009 6.1205 6.1218 IR Inten -- 19.1769 0.0881 1.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.02 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.56 0.10 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 6 1 -0.13 -0.29 0.44 0.00 0.01 -0.01 -0.00 -0.01 0.01 7 1 -0.13 -0.29 -0.44 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 8 1 0.01 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 9 1 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 0.01 0.02 11 1 0.02 -0.05 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 12 1 0.05 0.06 0.12 0.13 0.18 0.34 -0.11 -0.15 -0.27 13 1 -0.11 0.00 0.00 0.46 -0.02 -0.01 -0.37 0.02 0.01 14 6 0.00 -0.00 0.01 0.05 0.01 -0.03 0.04 0.01 -0.02 15 1 0.02 -0.05 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 16 1 -0.11 0.00 -0.00 -0.46 0.02 -0.01 -0.37 0.02 -0.01 17 1 0.05 0.06 -0.12 -0.13 -0.18 0.34 -0.11 -0.15 0.27 18 1 -0.03 0.00 -0.00 -0.00 0.00 0.01 0.58 -0.01 0.00 19 1 0.02 0.03 0.04 -0.12 -0.17 -0.28 0.08 0.13 0.24 20 1 0.02 0.03 -0.04 0.12 0.17 -0.28 0.08 0.13 -0.24 49 50 51 A" A' A' Frequencies -- 3073.9860 3077.5424 3080.3578 Red. masses -- 1.1017 1.1008 1.1006 Frc consts -- 6.1338 6.1427 6.1532 IR Inten -- 30.5921 41.2142 87.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.06 -0.02 -0.00 -0.03 -0.01 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 4 6 -0.00 -0.00 0.02 0.03 0.02 0.00 -0.06 -0.04 -0.00 5 1 0.00 0.00 0.00 -0.30 -0.05 0.00 0.65 0.10 -0.00 6 1 0.03 0.06 -0.09 -0.02 -0.07 0.11 0.06 0.17 -0.28 7 1 -0.03 -0.06 -0.09 -0.02 -0.07 -0.11 0.06 0.17 0.28 8 1 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.03 -0.05 9 1 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.02 0.03 0.05 10 6 -0.03 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 0.02 -0.00 11 1 0.04 -0.15 -0.00 -0.05 0.13 -0.01 0.07 -0.24 0.00 12 1 0.05 0.07 0.14 0.12 0.16 0.30 0.00 0.01 0.02 13 1 0.29 -0.01 -0.01 0.30 -0.01 -0.01 0.24 -0.00 -0.01 14 6 0.03 -0.01 -0.01 -0.03 -0.02 0.02 -0.03 0.02 0.00 15 1 -0.04 0.15 -0.00 -0.05 0.13 0.01 0.07 -0.24 -0.00 16 1 -0.29 0.01 -0.01 0.30 -0.01 0.01 0.24 -0.00 0.01 17 1 -0.05 -0.07 0.14 0.12 0.16 -0.30 0.00 0.01 -0.02 18 1 -0.00 0.00 -0.02 0.52 -0.01 -0.00 0.25 -0.01 -0.00 19 1 0.19 0.29 0.47 0.07 0.12 0.21 0.03 0.06 0.10 20 1 -0.19 -0.29 0.47 0.07 0.12 -0.21 0.03 0.06 -0.10 52 53 54 A" A' A" Frequencies -- 3080.5995 3088.3065 3092.7646 Red. masses -- 1.1011 1.0991 1.1013 Frc consts -- 6.1570 6.1765 6.2067 IR Inten -- 38.1834 62.4483 32.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.08 5 1 -0.00 -0.00 -0.01 0.33 0.05 -0.00 -0.00 -0.00 -0.02 6 1 -0.05 -0.13 0.18 0.04 0.12 -0.18 -0.15 -0.35 0.51 7 1 0.05 0.13 0.18 0.04 0.12 0.18 0.15 0.35 0.51 8 1 -0.03 -0.05 0.07 0.01 0.02 -0.03 -0.03 -0.07 0.10 9 1 0.03 0.05 0.07 0.01 0.02 0.03 0.03 0.07 0.10 10 6 0.02 -0.05 -0.02 0.02 -0.05 -0.01 -0.01 0.02 0.00 11 1 -0.16 0.52 -0.01 -0.16 0.53 -0.01 0.07 -0.23 0.00 12 1 0.11 0.12 0.25 0.08 0.08 0.17 -0.02 -0.02 -0.05 13 1 -0.14 -0.01 -0.00 -0.21 -0.01 0.00 0.09 0.00 0.00 14 6 -0.02 0.05 -0.02 0.02 -0.05 0.01 0.01 -0.02 0.00 15 1 0.16 -0.52 -0.01 -0.16 0.53 0.01 -0.07 0.23 0.00 16 1 0.14 0.01 -0.00 -0.21 -0.01 -0.00 -0.09 -0.00 0.00 17 1 -0.11 -0.12 0.25 0.08 0.08 -0.17 0.02 0.02 -0.05 18 1 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.06 0.08 0.13 -0.00 0.00 -0.00 0.01 0.01 0.02 20 1 -0.06 -0.08 0.13 -0.00 0.00 0.00 -0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 -- 421.787506 728.060451 730.663351 X 0.869797 0.493410 0.000000 Y -0.493410 0.869797 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20535 0.11897 0.11854 Rotational constants (GHZ): 4.27879 2.47883 2.47000 Zero-point vibrational energy 490997.8 (Joules/Mol) 117.35129 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.11 296.73 352.42 366.16 383.52 (Kelvin) 401.92 480.36 510.64 585.50 601.63 697.00 1014.89 1131.28 1246.84 1337.72 1337.84 1383.58 1439.92 1456.98 1469.00 1574.47 1588.92 1776.23 1791.24 1826.43 1921.77 1973.31 2013.39 2014.69 2034.19 2059.62 2131.73 2132.80 2140.46 2145.34 2162.53 2170.39 2174.31 2176.88 2186.93 4315.11 4332.52 4336.73 4347.76 4354.85 4358.50 4417.47 4418.22 4422.78 4427.90 4431.95 4432.30 4443.38 4449.80 Zero-point correction= 0.187011 (Hartree/Particle) Thermal correction to Energy= 0.195282 Thermal correction to Enthalpy= 0.196226 Thermal correction to Gibbs Free Energy= 0.155731 Sum of electronic and zero-point Energies= -236.970379 Sum of electronic and thermal Energies= -236.962109 Sum of electronic and thermal Enthalpies= -236.961164 Sum of electronic and thermal Free Energies= -237.001659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.541 30.961 85.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.909 Vibrational 120.764 25.000 19.047 Vibration 1 0.602 1.957 3.681 Vibration 2 0.641 1.831 2.077 Vibration 3 0.660 1.771 1.767 Vibration 4 0.665 1.755 1.699 Vibration 5 0.672 1.734 1.618 Vibration 6 0.680 1.712 1.538 Vibration 7 0.715 1.608 1.241 Vibration 8 0.731 1.565 1.144 Vibration 9 0.772 1.455 0.937 Vibration 10 0.781 1.431 0.898 Vibration 11 0.841 1.285 0.698 Q Log10(Q) Ln(Q) Total Bot 0.233675D-71 -71.631387 -164.937364 Total V=0 0.244182D+15 14.387713 33.128934 Vib (Bot) 0.438780D-84 -84.357753 -194.240904 Vib (Bot) 1 0.230951D+01 0.363519 0.837033 Vib (Bot) 2 0.964471D+00 -0.015711 -0.036176 Vib (Bot) 3 0.798700D+00 -0.097617 -0.224770 Vib (Bot) 4 0.765261D+00 -0.116190 -0.267538 Vib (Bot) 5 0.726278D+00 -0.138897 -0.319823 Vib (Bot) 6 0.688493D+00 -0.162100 -0.373250 Vib (Bot) 7 0.558305D+00 -0.253128 -0.582849 Vib (Bot) 8 0.518179D+00 -0.285521 -0.657435 Vib (Bot) 9 0.435754D+00 -0.360759 -0.830678 Vib (Bot) 10 0.420507D+00 -0.376227 -0.866294 Vib (Bot) 11 0.343922D+00 -0.463540 -1.067339 Vib (V=0) 0.458509D+02 1.661347 3.825394 Vib (V=0) 1 0.286301D+01 0.456823 1.051873 Vib (V=0) 2 0.158637D+01 0.200405 0.461450 Vib (V=0) 3 0.144230D+01 0.159054 0.366236 Vib (V=0) 4 0.141412D+01 0.150488 0.346511 Vib (V=0) 5 0.138175D+01 0.140429 0.323349 Vib (V=0) 6 0.135090D+01 0.130622 0.300768 Vib (V=0) 7 0.124947D+01 0.096726 0.222719 Vib (V=0) 8 0.122008D+01 0.086387 0.198913 Vib (V=0) 9 0.116324D+01 0.065668 0.151205 Vib (V=0) 10 0.115332D+01 0.061950 0.142644 Vib (V=0) 11 0.110686D+01 0.044094 0.101530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314073D+08 7.497031 17.262552 Rotational 0.169564D+06 5.229335 12.040988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000406 -0.000000000 0.000026720 2 6 0.000000969 0.000000000 -0.000001264 3 6 0.000023398 0.000000000 0.000012627 4 6 -0.000009619 0.000000000 -0.000018195 5 1 0.000001757 -0.000000000 0.000013941 6 1 0.000004556 0.000000560 -0.000001926 7 1 0.000004556 -0.000000560 -0.000001926 8 1 0.000002803 -0.000000104 0.000006621 9 1 0.000002803 0.000000104 0.000006621 10 6 0.000000729 -0.000002450 -0.000008858 11 1 -0.000002711 -0.000003133 -0.000005345 12 1 -0.000003648 -0.000003847 -0.000002432 13 1 -0.000008147 0.000005795 0.000001494 14 6 0.000000729 0.000002450 -0.000008858 15 1 -0.000002711 0.000003133 -0.000005345 16 1 -0.000008147 -0.000005795 0.000001494 17 1 -0.000003648 0.000003847 -0.000002432 18 1 -0.000000063 0.000000000 -0.000011224 19 1 -0.000001600 -0.000000173 -0.000000856 20 1 -0.000001600 0.000000173 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026720 RMS 0.000006909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037426 RMS 0.000005851 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00140 0.00200 0.00323 0.00334 0.00428 Eigenvalues --- 0.03575 0.03851 0.04377 0.04494 0.04515 Eigenvalues --- 0.04531 0.04598 0.04609 0.04623 0.04653 Eigenvalues --- 0.04739 0.04830 0.04997 0.07531 0.10516 Eigenvalues --- 0.11776 0.11787 0.11948 0.11976 0.12411 Eigenvalues --- 0.12773 0.13849 0.14015 0.14430 0.14486 Eigenvalues --- 0.15111 0.15894 0.17526 0.17669 0.22177 Eigenvalues --- 0.26202 0.26327 0.26460 0.28795 0.31258 Eigenvalues --- 0.31905 0.32719 0.32796 0.32819 0.32925 Eigenvalues --- 0.32981 0.33025 0.33072 0.33225 0.33406 Eigenvalues --- 0.33909 0.33977 0.34092 0.34382 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011457 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.54D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90787 -0.00001 0.00000 -0.00006 -0.00006 2.90780 R2 2.06641 0.00001 0.00000 0.00002 0.00002 2.06643 R3 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 R4 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 R5 2.92768 0.00004 0.00000 0.00013 0.00013 2.92781 R6 2.90711 -0.00000 0.00000 -0.00001 -0.00001 2.90710 R7 2.90711 -0.00000 0.00000 -0.00001 -0.00001 2.90710 R8 2.89353 -0.00001 0.00000 -0.00006 -0.00006 2.89347 R9 2.07131 -0.00000 0.00000 -0.00001 -0.00001 2.07130 R10 2.07131 -0.00000 0.00000 -0.00001 -0.00001 2.07130 R11 2.06491 0.00001 0.00000 0.00002 0.00002 2.06493 R12 2.06389 -0.00000 0.00000 -0.00001 -0.00001 2.06388 R13 2.06389 -0.00000 0.00000 -0.00001 -0.00001 2.06388 R14 2.06385 -0.00000 0.00000 -0.00001 -0.00001 2.06384 R15 2.06727 -0.00000 0.00000 -0.00001 -0.00001 2.06726 R16 2.06638 0.00001 0.00000 0.00002 0.00002 2.06640 R17 2.06385 -0.00000 0.00000 -0.00001 -0.00001 2.06384 R18 2.06638 0.00001 0.00000 0.00002 0.00002 2.06640 R19 2.06727 -0.00000 0.00000 -0.00001 -0.00001 2.06726 A1 1.93876 0.00001 0.00000 0.00007 0.00007 1.93884 A2 1.93968 0.00000 0.00000 0.00002 0.00002 1.93970 A3 1.93968 0.00000 0.00000 0.00002 0.00002 1.93970 A4 1.88116 -0.00001 0.00000 -0.00006 -0.00006 1.88110 A5 1.88116 -0.00001 0.00000 -0.00006 -0.00006 1.88110 A6 1.88079 0.00000 0.00000 -0.00000 -0.00000 1.88079 A7 1.88373 0.00000 0.00000 0.00001 0.00001 1.88375 A8 1.89947 -0.00000 0.00000 -0.00004 -0.00004 1.89943 A9 1.89947 -0.00000 0.00000 -0.00004 -0.00004 1.89943 A10 1.93456 0.00000 0.00000 0.00005 0.00005 1.93461 A11 1.93456 0.00000 0.00000 0.00005 0.00005 1.93461 A12 1.91121 -0.00000 0.00000 -0.00004 -0.00004 1.91117 A13 2.04179 0.00000 0.00000 -0.00001 -0.00001 2.04179 A14 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 A15 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 A16 1.89800 -0.00000 0.00000 -0.00002 -0.00002 1.89799 A17 1.89800 -0.00000 0.00000 -0.00002 -0.00002 1.89799 A18 1.84813 0.00000 0.00000 0.00002 0.00002 1.84815 A19 1.92363 0.00001 0.00000 0.00010 0.00010 1.92373 A20 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A21 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A22 1.87163 -0.00001 0.00000 -0.00007 -0.00007 1.87155 A23 1.87163 -0.00001 0.00000 -0.00007 -0.00007 1.87155 A24 1.88148 0.00000 0.00000 0.00004 0.00004 1.88152 A25 1.95296 -0.00000 0.00000 -0.00002 -0.00002 1.95294 A26 1.93958 -0.00000 0.00000 0.00001 0.00001 1.93959 A27 1.93104 0.00001 0.00000 0.00006 0.00006 1.93110 A28 1.88319 0.00000 0.00000 0.00003 0.00003 1.88322 A29 1.87469 -0.00000 0.00000 -0.00005 -0.00005 1.87464 A30 1.87935 -0.00000 0.00000 -0.00002 -0.00002 1.87933 A31 1.95296 -0.00000 0.00000 -0.00002 -0.00002 1.95294 A32 1.93104 0.00001 0.00000 0.00006 0.00006 1.93110 A33 1.93958 -0.00000 0.00000 0.00001 0.00001 1.93959 A34 1.87469 -0.00000 0.00000 -0.00005 -0.00005 1.87464 A35 1.88319 0.00000 0.00000 0.00003 0.00003 1.88322 A36 1.87935 -0.00000 0.00000 -0.00002 -0.00002 1.87933 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04088 0.00000 0.00000 0.00004 0.00004 -1.04084 D3 1.04088 -0.00000 0.00000 -0.00004 -0.00004 1.04084 D4 -1.04725 -0.00000 0.00000 -0.00001 -0.00001 -1.04726 D5 1.05346 0.00000 0.00000 0.00003 0.00003 1.05350 D6 3.13523 -0.00000 0.00000 -0.00006 -0.00006 3.13517 D7 1.04725 0.00000 0.00000 0.00001 0.00001 1.04726 D8 -3.13523 0.00000 0.00000 0.00006 0.00006 -3.13517 D9 -1.05346 -0.00000 0.00000 -0.00003 -0.00003 -1.05350 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.99534 -0.00000 0.00000 -0.00002 -0.00002 -0.99535 D12 0.99534 0.00000 0.00000 0.00002 0.00002 0.99535 D13 1.06305 0.00000 0.00000 0.00001 0.00001 1.06306 D14 -3.07387 -0.00000 0.00000 -0.00001 -0.00001 -3.07388 D15 -1.08320 0.00000 0.00000 0.00003 0.00003 -1.08317 D16 -1.06305 -0.00000 0.00000 -0.00001 -0.00001 -1.06306 D17 1.08320 -0.00000 0.00000 -0.00003 -0.00003 1.08317 D18 3.07387 0.00000 0.00000 0.00001 0.00001 3.07388 D19 3.09292 -0.00000 0.00000 0.00016 0.00016 3.09308 D20 -1.08377 -0.00000 0.00000 0.00018 0.00018 -1.08359 D21 1.00311 -0.00000 0.00000 0.00020 0.00020 1.00330 D22 -1.12123 -0.00000 0.00000 0.00018 0.00018 -1.12105 D23 0.98526 -0.00000 0.00000 0.00020 0.00020 0.98546 D24 3.07214 0.00000 0.00000 0.00022 0.00022 3.07236 D25 1.01850 0.00000 0.00000 0.00025 0.00025 1.01875 D26 3.12499 0.00000 0.00000 0.00027 0.00027 3.12527 D27 -1.07131 0.00001 0.00000 0.00029 0.00029 -1.07102 D28 -3.09292 0.00000 0.00000 -0.00016 -0.00016 -3.09308 D29 -1.00311 0.00000 0.00000 -0.00020 -0.00020 -1.00330 D30 1.08377 0.00000 0.00000 -0.00018 -0.00018 1.08359 D31 1.12123 0.00000 0.00000 -0.00018 -0.00018 1.12105 D32 -3.07214 -0.00000 0.00000 -0.00022 -0.00022 -3.07236 D33 -0.98526 0.00000 0.00000 -0.00020 -0.00020 -0.98546 D34 -1.01850 -0.00000 0.00000 -0.00025 -0.00025 -1.01875 D35 1.07131 -0.00001 0.00000 -0.00029 -0.00029 1.07102 D36 -3.12499 -0.00000 0.00000 -0.00027 -0.00027 -3.12527 D37 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 -1.05884 -0.00000 0.00000 -0.00003 -0.00003 -1.05887 D39 1.05884 0.00000 0.00000 0.00003 0.00003 1.05887 D40 1.00241 -0.00000 0.00000 0.00000 0.00000 1.00242 D41 3.08516 -0.00000 0.00000 -0.00002 -0.00002 3.08514 D42 -1.08034 -0.00000 0.00000 0.00003 0.00003 -1.08031 D43 -1.00241 0.00000 0.00000 -0.00000 -0.00000 -1.00242 D44 1.08034 0.00000 0.00000 -0.00003 -0.00003 1.08031 D45 -3.08516 0.00000 0.00000 0.00002 0.00002 -3.08514 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.028963D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5384 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5384 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R15 R(10,12) 1.094 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0921 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R19 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.0831 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1356 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1356 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7823 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.7823 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.7613 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.9299 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.8316 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.8316 -DE/DX = 0.0 ! ! A10 A(3,2,10) 110.8424 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8424 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.5042 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9861 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.9611 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.9611 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7475 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.7475 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8899 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2159 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0548 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0548 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2362 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2362 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8008 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8964 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.1298 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.6407 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.8989 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.412 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6788 -DE/DX = 0.0 ! ! A31 A(2,14,15) 111.8964 -DE/DX = 0.0 ! ! A32 A(2,14,16) 110.6407 -DE/DX = 0.0 ! ! A33 A(2,14,17) 111.1298 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.412 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8989 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6788 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,10) -59.6381 -DE/DX = 0.0 ! ! D3 D(18,1,2,14) 59.6381 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.0028 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 60.3591 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 179.6352 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.0028 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -179.6352 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) -60.3591 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.0286 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.0286 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 60.9085 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -176.12 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -62.0629 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -60.9085 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) 62.0629 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) 176.12 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 177.2114 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -62.0956 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 57.4739 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -64.2417 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 56.4513 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) 176.0208 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) 58.3559 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 179.049 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -61.3816 -DE/DX = 0.0 ! ! D28 D(1,2,14,15) -177.2114 -DE/DX = 0.0 ! ! D29 D(1,2,14,16) -57.4739 -DE/DX = 0.0 ! ! D30 D(1,2,14,17) 62.0956 -DE/DX = 0.0 ! ! D31 D(3,2,14,15) 64.2417 -DE/DX = 0.0 ! ! D32 D(3,2,14,16) -176.0208 -DE/DX = 0.0 ! ! D33 D(3,2,14,17) -56.4513 -DE/DX = 0.0 ! ! D34 D(10,2,14,15) -58.3559 -DE/DX = 0.0 ! ! D35 D(10,2,14,16) 61.3816 -DE/DX = 0.0 ! ! D36 D(10,2,14,17) -179.049 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -60.667 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 60.667 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) 57.4339 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 176.7669 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -61.8991 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) -57.4339 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 61.8991 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) -176.7669 -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 0.230197D-01 0.585104D-01 0.195170D+00 x 0.225246D-01 0.572518D-01 0.190972D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.474881D-02 0.120703D-01 0.402621D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.752673D+02 0.111535D+02 0.124099D+02 aniso 0.734335D+01 0.108817D+01 0.121075D+01 xx 0.753886D+02 0.111714D+02 0.124299D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.726967D+02 0.107725D+02 0.119861D+02 zx 0.341534D+01 0.506101D+00 0.563114D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.777164D+02 0.115164D+02 0.128137D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00946107 0.00000005 0.01924186 6 -2.86190348 -0.00000005 0.58427053 6 -3.20476946 -0.00000006 3.49180381 6 -5.91926545 -0.00000015 4.49380818 1 -5.91765156 -0.00000015 6.55871974 1 -6.97079803 1.66761235 3.88307329 1 -6.97079792 -1.66761273 3.88307329 1 -2.21463824 -1.65302084 4.25172108 1 -2.21463835 1.65302078 4.25172108 6 -4.05263684 2.37412473 -0.59765588 1 -6.09867643 2.42287733 -0.33154855 1 -3.26292866 4.09539697 0.23130747 1 -3.69198313 2.43446205 -2.63142659 6 -4.05263669 -2.37412491 -0.59765588 1 -6.09867627 -2.42287764 -0.33154855 1 -3.69198297 -2.43446221 -2.63142659 1 -3.26292839 -4.09539709 0.23130747 1 0.34505571 0.00000006 -2.01653501 1 0.90885398 1.66954818 0.81986685 1 0.90885409 -1.66954803 0.81986685 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.230197D-01 0.585104D-01 0.195170D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.230197D-01 0.585104D-01 0.195170D+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 0.752673D+02 0.111535D+02 0.124099D+02 aniso 0.734335D+01 0.108817D+01 0.121075D+01 xx 0.762386D+02 0.112974D+02 0.125700D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.726967D+02 0.107725D+02 0.119861D+02 zx -0.359454D+01 -0.532655D+00 -0.592659D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.768665D+02 0.113904D+02 0.126736D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\10-Mar-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H14 2,2-dimethylbutane\\0,1\C,0.008930513,0.0000000244,0 .0069994365\C,-0.0098887258,-0.0000000002,1.5456608132\C,1.458187699,0 .0000000225,2.0405971715\C,1.6806911732,0.0000000033,3.5555332548\H,2. 7500677682,0.0000000219,3.7801145714\H,1.2496648129,0.8824625404,4.033 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DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 15 minutes 46.4 seconds. Elapsed time: 0 days 0 hours 15 minutes 50.5 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 10 07:44:18 2025.