Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273176/Gau-125296.inp" -scrdir="/scratch/webmo-1704971/273176/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 125297. 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 22-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- C5H13O(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 H 6 B8 5 A7 1 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 C 5 B13 6 A12 7 D11 0 H 14 B14 5 A13 6 D12 0 H 14 B15 5 A14 6 D13 0 H 14 B16 5 A15 6 D14 0 H 1 B17 5 A16 6 D15 0 H 1 B18 5 A17 6 D16 0 Variables: B1 2.24494 B2 0.96692 B3 0.96692 B4 1.4085 B5 1.68874 B6 1.08678 B7 1.08678 B8 1.09157 B9 1.52038 B10 1.09132 B11 1.09024 B12 1.0912 B13 1.52038 B14 1.09132 B15 1.0912 B16 1.09024 B17 1.08251 B18 1.08251 A1 120.60595 A2 105.89041 A3 106.04193 A4 83.0333 A5 114.76694 A6 114.76694 A7 96.31816 A8 109.06707 A9 109.005 A10 110.65624 A11 112.31335 A12 109.06707 A13 109.005 A14 112.31335 A15 110.65624 A16 120.73784 A17 120.73784 D1 -141.57644 D2 111.99245 D3 180. D4 -66.14196 D5 66.14196 D6 180. D7 177.03651 D8 174.22694 D9 -67.31242 D10 54.08569 D11 50.67958 D12 -174.22694 D13 -54.08569 D14 67.31242 D15 -82.85196 D16 82.85196 Add virtual bond connecting atoms O2 and C1 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2449 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(2,4) 0.9669 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.6887 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.5204 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.5204 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0913 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.0419 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 87.7963 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 87.7963 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 120.7378 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 120.7378 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 117.0427 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6059 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.6059 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 105.8904 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 83.0333 calculate D2E/DX2 analytically ! ! A11 A(1,5,10) 117.5765 calculate D2E/DX2 analytically ! ! A12 A(1,5,14) 117.5765 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 109.0671 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 109.0671 calculate D2E/DX2 analytically ! ! A15 A(10,5,14) 115.0137 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 114.7669 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 114.7669 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 96.3182 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 112.2858 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.5985 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 108.5985 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 109.005 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 110.6562 calculate D2E/DX2 analytically ! ! A24 A(5,10,13) 112.3133 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.8626 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.3954 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 108.4848 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.005 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 112.3133 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.6562 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.3954 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.8626 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.4848 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 111.9925 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -111.9925 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -9.4169 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,4) 126.5982 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -126.5982 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,4) 9.4169 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,10) -72.0934 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,14) 72.0934 calculate D2E/DX2 analytically ! ! D10 D(18,1,5,6) -82.852 calculate D2E/DX2 analytically ! ! D11 D(18,1,5,10) 25.0547 calculate D2E/DX2 analytically ! ! D12 D(18,1,5,14) 169.2414 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,6) 82.852 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,10) -169.2414 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,14) -25.0547 calculate D2E/DX2 analytically ! ! D16 D(1,5,6,7) -66.142 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,8) 66.142 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,5,6,7) 177.0365 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,8) -50.6796 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,9) 63.1785 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 50.6796 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,8) -177.0365 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,9) -63.1785 calculate D2E/DX2 analytically ! ! D25 D(1,5,10,11) 82.1791 calculate D2E/DX2 analytically ! ! D26 D(1,5,10,12) -159.3602 calculate D2E/DX2 analytically ! ! D27 D(1,5,10,13) -37.9621 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 174.2269 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,12) -67.3124 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) 54.0857 calculate D2E/DX2 analytically ! ! D31 D(14,5,10,11) -62.9064 calculate D2E/DX2 analytically ! ! D32 D(14,5,10,12) 55.5542 calculate D2E/DX2 analytically ! ! D33 D(14,5,10,13) 176.9523 calculate D2E/DX2 analytically ! ! D34 D(1,5,14,15) -82.1791 calculate D2E/DX2 analytically ! ! D35 D(1,5,14,16) 37.9621 calculate D2E/DX2 analytically ! ! D36 D(1,5,14,17) 159.3602 calculate D2E/DX2 analytically ! ! D37 D(6,5,14,15) -174.2269 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,16) -54.0857 calculate D2E/DX2 analytically ! ! D39 D(6,5,14,17) 67.3124 calculate D2E/DX2 analytically ! ! D40 D(10,5,14,15) 62.9064 calculate D2E/DX2 analytically ! ! D41 D(10,5,14,16) -176.9523 calculate D2E/DX2 analytically ! ! D42 D(10,5,14,17) -55.5542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 103 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 2.244939 3 1 0 0.832222 0.000000 2.737231 4 1 0 -0.598803 0.577952 2.737231 5 6 0 -0.506923 -1.255155 -0.389227 6 6 0 -0.259734 -0.643108 -1.943624 7 1 0 -0.892333 0.200520 -2.206675 8 1 0 0.781309 -0.475419 -2.206675 9 1 0 -0.616123 -1.525536 -2.478267 10 6 0 0.385946 -2.468764 -0.185500 11 1 0 0.302633 -2.801360 0.850557 12 1 0 0.069299 -3.291268 -0.827258 13 1 0 1.434708 -2.251207 -0.394047 14 6 0 -1.992176 -1.508304 -0.185500 15 1 0 -2.163209 -1.805473 0.850557 16 1 0 -2.595699 -0.623435 -0.394047 17 1 0 -2.335546 -2.320016 -0.827258 18 1 0 1.067128 0.176985 0.041626 19 1 0 -0.644913 0.868432 0.041626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.244939 0.000000 3 H 2.860948 0.966925 0.000000 4 H 2.860948 0.966925 1.543327 0.000000 5 C 1.408504 2.961624 3.625391 3.625391 0.000000 6 C 2.063668 4.245600 4.849367 4.849367 1.688744 7 H 2.388699 4.544594 5.239895 4.966973 2.360222 8 H 2.388699 4.544594 4.966973 5.239895 2.360222 9 H 2.974672 5.001554 5.623733 5.623733 2.109293 10 C 2.505625 3.485798 3.851793 4.335270 1.520383 11 H 2.943238 3.143804 3.418716 3.973899 2.140840 12 H 3.394349 4.502848 4.911219 5.303094 2.160939 13 H 2.698443 3.753741 3.903309 4.684465 2.182218 14 C 2.505625 3.485798 4.335270 3.851793 1.520383 15 H 2.943238 3.143804 3.973899 3.418716 2.140840 16 H 2.698443 3.753741 4.684465 3.903309 2.182218 17 H 3.394349 4.502848 5.303094 4.911219 2.160939 18 H 1.082506 2.454522 2.711603 3.194117 2.171244 19 H 1.082506 2.454522 3.194117 2.711603 2.171244 6 7 8 9 10 6 C 0.000000 7 H 1.086778 0.000000 8 H 1.086778 1.804984 0.000000 9 H 1.091574 1.768989 1.768989 0.000000 10 C 2.615515 3.583883 2.866162 2.674060 0.000000 11 H 3.575159 4.448134 3.871150 3.681428 1.091319 12 H 2.892627 3.875579 3.215394 2.512657 1.090244 13 H 2.803267 3.835584 2.620301 3.012719 1.091204 14 C 2.615515 2.866162 3.583883 2.674060 2.564751 15 H 3.575159 3.871150 4.448134 3.681428 2.830470 16 H 2.803267 2.620301 3.835584 3.012720 3.512682 17 H 2.892627 3.215394 3.875579 2.512657 2.800088 18 H 2.524745 2.982432 2.358427 3.475884 2.741456 19 H 2.524745 2.358427 2.982432 3.475884 3.500162 11 12 13 14 15 11 H 0.000000 12 H 1.763383 0.000000 13 H 1.770113 1.770237 0.000000 14 C 2.830470 2.800088 3.512682 0.000000 15 H 2.659355 3.163344 3.833109 1.091319 0.000000 16 H 3.833109 3.795685 4.346703 1.091204 1.770113 17 H 3.163344 2.593571 3.795685 1.090244 1.763383 18 H 3.179522 3.712062 2.494202 3.500162 3.875511 19 H 3.875511 4.309079 3.774491 2.741456 3.179522 16 17 18 19 16 H 0.000000 17 H 1.770237 0.000000 18 H 3.774491 4.309079 0.000000 19 H 2.494202 3.712062 1.846397 0.000000 Stoichiometry C5H13O(1+) Framework group CS[SG(C3HO),X(C2H12)] Deg. of freedom 28 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 0.795592 0.647998 -0.000000 2 8 0 2.224561 -1.083418 0.000000 3 1 0 2.778282 -1.264722 -0.771664 4 1 0 2.778282 -1.264722 0.771664 5 6 0 -0.496174 0.086549 0.000000 6 6 0 -0.976505 1.705542 -0.000000 7 1 0 -0.723348 2.255546 0.902492 8 1 0 -0.723348 2.255546 -0.902492 9 1 0 -2.050804 1.512116 -0.000000 10 6 0 -0.976505 -0.574027 -1.282375 11 1 0 -0.578936 -1.589251 -1.329678 12 1 0 -2.064655 -0.640000 -1.296786 13 1 0 -0.650763 -0.034787 -2.173351 14 6 0 -0.976505 -0.574027 1.282375 15 1 0 -0.578936 -1.589251 1.329678 16 1 0 -0.650763 -0.034787 2.173351 17 1 0 -2.064655 -0.640000 1.296786 18 1 0 1.256866 0.974724 -0.923199 19 1 0 1.256866 0.974724 0.923199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9573442 2.0903485 2.0339572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 144 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9182105136 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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= 240 RedAO= T EigKep= 2.39D-05 NBF= 144 96 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 144 96 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') 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) = -273.374425117 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 240 NOA= 25 NOB= 25 NVA= 215 NVB= 215 **** Warning!!: The largest alpha MO coefficient is 0.60704519D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=627779520. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 1.38D-14 2.56D-09 XBig12= 1.03D-01 1.38D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.38D-14 2.56D-09 XBig12= 2.15D-02 2.98D-02. 36 vectors produced by pass 2 Test12= 1.38D-14 2.56D-09 XBig12= 6.44D-04 5.09D-03. 36 vectors produced by pass 3 Test12= 1.38D-14 2.56D-09 XBig12= 3.80D-06 2.86D-04. 36 vectors produced by pass 4 Test12= 1.38D-14 2.56D-09 XBig12= 8.73D-09 8.51D-06. 33 vectors produced by pass 5 Test12= 1.38D-14 2.56D-09 XBig12= 1.36D-11 4.10D-07. 6 vectors produced by pass 6 Test12= 1.38D-14 2.56D-09 XBig12= 1.56D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 219 with 39 vectors. 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.32494 -10.44536 -10.40045 -10.37832 -10.32820 Alpha occ. eigenvalues -- -10.32819 -1.20862 -1.04775 -0.89556 -0.86854 Alpha occ. eigenvalues -- -0.86580 -0.74191 -0.72870 -0.67800 -0.64706 Alpha occ. eigenvalues -- -0.63102 -0.60480 -0.59880 -0.57183 -0.55506 Alpha occ. eigenvalues -- -0.54810 -0.54516 -0.52596 -0.51776 -0.50308 Alpha virt. eigenvalues -- -0.25365 -0.15496 -0.12251 -0.11382 -0.10811 Alpha virt. eigenvalues -- -0.09836 -0.08316 -0.08129 -0.07285 -0.07206 Alpha virt. eigenvalues -- -0.06003 -0.05483 -0.03801 -0.03433 -0.03424 Alpha virt. eigenvalues -- -0.02252 -0.02031 -0.01124 -0.00810 0.00291 Alpha virt. eigenvalues -- 0.01076 0.01459 0.02540 0.02812 0.03880 Alpha virt. eigenvalues -- 0.04891 0.05466 0.07066 0.08621 0.09551 Alpha virt. eigenvalues -- 0.09707 0.10045 0.10593 0.11375 0.11800 Alpha virt. eigenvalues -- 0.12725 0.13940 0.15079 0.15456 0.16802 Alpha virt. eigenvalues -- 0.18045 0.22571 0.23648 0.25818 0.27451 Alpha virt. eigenvalues -- 0.29686 0.31205 0.31756 0.32118 0.33602 Alpha virt. eigenvalues -- 0.33774 0.36363 0.36485 0.38210 0.39968 Alpha virt. eigenvalues -- 0.40563 0.40699 0.42752 0.44205 0.44849 Alpha virt. eigenvalues -- 0.46855 0.47123 0.47220 0.48296 0.49377 Alpha virt. eigenvalues -- 0.49531 0.52308 0.54014 0.55919 0.57501 Alpha virt. eigenvalues -- 0.59563 0.60935 0.62120 0.67073 0.67392 Alpha virt. eigenvalues -- 0.71375 0.73639 0.75928 0.76564 0.80904 Alpha virt. eigenvalues -- 0.83384 0.83819 0.86209 0.88232 0.90452 Alpha virt. eigenvalues -- 0.90765 0.91901 0.94924 0.96658 0.99677 Alpha virt. eigenvalues -- 1.01073 1.01511 1.02351 1.10306 1.11607 Alpha virt. eigenvalues -- 1.12729 1.13509 1.16202 1.17107 1.17279 Alpha virt. eigenvalues -- 1.19138 1.25495 1.27853 1.29269 1.29664 Alpha virt. eigenvalues -- 1.30982 1.34643 1.36164 1.37878 1.49375 Alpha virt. eigenvalues -- 1.50798 1.54523 1.55981 1.61939 1.63306 Alpha virt. eigenvalues -- 1.65502 1.65892 1.69805 1.71293 1.72603 Alpha virt. eigenvalues -- 1.77596 1.82127 1.82610 1.83780 1.85524 Alpha virt. eigenvalues -- 1.94796 1.96824 2.00519 2.03956 2.05825 Alpha virt. eigenvalues -- 2.08227 2.10972 2.11761 2.13480 2.15994 Alpha virt. eigenvalues -- 2.16014 2.16800 2.20001 2.22368 2.23222 Alpha virt. eigenvalues -- 2.24298 2.25105 2.26159 2.28121 2.30030 Alpha virt. eigenvalues -- 2.35050 2.35623 2.40594 2.46908 2.49331 Alpha virt. eigenvalues -- 2.52893 2.53088 2.57078 2.60200 2.61951 Alpha virt. eigenvalues -- 2.62697 2.69026 2.70751 2.71672 2.79166 Alpha virt. eigenvalues -- 2.83290 2.85455 2.88991 2.92908 2.93476 Alpha virt. eigenvalues -- 3.02857 3.03425 3.07152 3.07516 3.10127 Alpha virt. eigenvalues -- 3.10160 3.22953 3.26136 3.29859 3.30416 Alpha virt. eigenvalues -- 3.33151 3.37969 3.38433 3.40669 3.41700 Alpha virt. eigenvalues -- 3.44698 3.45810 3.48866 3.51531 3.53365 Alpha virt. eigenvalues -- 3.60514 3.66215 3.69214 3.72664 3.80268 Alpha virt. eigenvalues -- 3.94176 3.94826 4.03246 4.04960 4.06341 Alpha virt. eigenvalues -- 4.07962 4.15321 4.15645 4.18727 4.36515 Alpha virt. eigenvalues -- 4.66003 4.82849 5.27210 5.64971 6.67306 Alpha virt. eigenvalues -- 6.68835 6.71546 6.87652 6.92552 23.60351 Alpha virt. eigenvalues -- 23.75436 23.83080 23.88860 23.89873 49.72574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486058 0.124478 -0.007446 -0.007446 -0.106509 0.181272 2 O 0.124478 7.931853 0.313676 0.313676 -0.247581 0.057580 3 H -0.007446 0.313676 0.371114 -0.018338 0.022907 -0.002257 4 H -0.007446 0.313676 -0.018338 0.371114 0.022907 -0.002257 5 C -0.106509 -0.247581 0.022907 0.022907 5.733712 -0.156261 6 C 0.181272 0.057580 -0.002257 -0.002257 -0.156261 5.414831 7 H -0.025765 0.000119 -0.000009 0.000010 0.006351 0.390694 8 H -0.025765 0.000119 0.000010 -0.000009 0.006351 0.390694 9 H 0.028923 -0.000317 0.000006 0.000006 -0.021601 0.398241 10 C -0.116448 0.018136 0.000145 -0.006079 0.212914 -0.101820 11 H 0.001914 0.004246 -0.000641 0.000005 -0.042813 0.023068 12 H 0.026314 0.000242 -0.000004 0.000001 0.000005 -0.017681 13 H -0.044447 0.000451 0.000013 -0.000057 0.075005 -0.019449 14 C -0.116448 0.018136 -0.006079 0.000145 0.212914 -0.101820 15 H 0.001914 0.004246 0.000005 -0.000641 -0.042813 0.023068 16 H -0.044447 0.000451 -0.000057 0.000013 0.075005 -0.019449 17 H 0.026314 0.000242 0.000001 -0.000004 0.000005 -0.017681 18 H 0.391248 -0.010149 -0.000367 0.000189 -0.000213 -0.018564 19 H 0.391248 -0.010149 0.000189 -0.000367 -0.000213 -0.018564 7 8 9 10 11 12 1 C -0.025765 -0.025765 0.028923 -0.116448 0.001914 0.026314 2 O 0.000119 0.000119 -0.000317 0.018136 0.004246 0.000242 3 H -0.000009 0.000010 0.000006 0.000145 -0.000641 -0.000004 4 H 0.000010 -0.000009 0.000006 -0.006079 0.000005 0.000001 5 C 0.006351 0.006351 -0.021601 0.212914 -0.042813 0.000005 6 C 0.390694 0.390694 0.398241 -0.101820 0.023068 -0.017681 7 H 0.472200 -0.021048 -0.018763 0.021014 -0.000196 0.000098 8 H -0.021048 0.472200 -0.018763 -0.011441 0.000031 0.000097 9 H -0.018763 -0.018763 0.464620 -0.022975 0.000287 0.001751 10 C 0.021014 -0.011441 -0.022975 5.477967 0.408286 0.406737 11 H -0.000196 0.000031 0.000287 0.408286 0.495963 -0.020452 12 H 0.000098 0.000097 0.001751 0.406737 -0.020452 0.497187 13 H 0.000095 0.000303 -0.000746 0.327887 -0.021482 -0.024618 14 C -0.011441 0.021014 -0.022975 -0.234820 -0.018403 -0.034105 15 H 0.000031 -0.000196 0.000287 -0.018403 0.001085 -0.000260 16 H 0.000303 0.000095 -0.000746 0.042576 0.000060 -0.000044 17 H 0.000097 0.000098 0.001751 -0.034105 -0.000260 0.000558 18 H 0.000582 -0.002394 0.000136 -0.002199 0.000263 -0.000023 19 H -0.002394 0.000582 0.000136 0.010224 -0.000084 -0.000209 13 14 15 16 17 18 1 C -0.044447 -0.116448 0.001914 -0.044447 0.026314 0.391248 2 O 0.000451 0.018136 0.004246 0.000451 0.000242 -0.010149 3 H 0.000013 -0.006079 0.000005 -0.000057 0.000001 -0.000367 4 H -0.000057 0.000145 -0.000641 0.000013 -0.000004 0.000189 5 C 0.075005 0.212914 -0.042813 0.075005 0.000005 -0.000213 6 C -0.019449 -0.101820 0.023068 -0.019449 -0.017681 -0.018564 7 H 0.000095 -0.011441 0.000031 0.000303 0.000097 0.000582 8 H 0.000303 0.021014 -0.000196 0.000095 0.000098 -0.002394 9 H -0.000746 -0.022975 0.000287 -0.000746 0.001751 0.000136 10 C 0.327887 -0.234820 -0.018403 0.042576 -0.034105 -0.002199 11 H -0.021482 -0.018403 0.001085 0.000060 -0.000260 0.000263 12 H -0.024618 -0.034105 -0.000260 -0.000044 0.000558 -0.000023 13 H 0.514062 0.042576 0.000060 -0.000231 -0.000044 0.000902 14 C 0.042576 5.477967 0.408286 0.327887 0.406737 0.010224 15 H 0.000060 0.408286 0.495963 -0.021482 -0.020452 -0.000084 16 H -0.000231 0.327887 -0.021482 0.514062 -0.024618 0.000042 17 H -0.000044 0.406737 -0.020452 -0.024618 0.497187 -0.000209 18 H 0.000902 0.010224 -0.000084 0.000042 -0.000209 0.462185 19 H 0.000042 -0.002199 0.000263 0.000902 -0.000023 -0.024499 19 1 C 0.391248 2 O -0.010149 3 H 0.000189 4 H -0.000367 5 C -0.000213 6 C -0.018564 7 H -0.002394 8 H 0.000582 9 H 0.000136 10 C 0.010224 11 H -0.000084 12 H -0.000209 13 H 0.000042 14 C -0.002199 15 H 0.000263 16 H 0.000902 17 H -0.000023 18 H -0.024499 19 H 0.462185 Mulliken charges: 1 1 C -0.164960 2 O -0.519456 3 H 0.327131 4 H 0.327131 5 C 0.249924 6 C -0.403644 7 H 0.188021 8 H 0.188021 9 H 0.210743 10 C -0.377596 11 H 0.169123 12 H 0.164406 13 H 0.149680 14 C -0.377596 15 H 0.169123 16 H 0.149680 17 H 0.164406 18 H 0.192932 19 H 0.192932 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220904 2 O 0.134805 5 C 0.249924 6 C 0.183141 10 C 0.105613 14 C 0.105613 APT charges: 1 1 C -0.315149 2 O -1.384488 3 H 0.751194 4 H 0.751194 5 C -0.538144 6 C -1.055743 7 H 0.449495 8 H 0.449495 9 H 0.446386 10 C -0.913268 11 H 0.350957 12 H 0.470510 13 H 0.373733 14 C -0.913268 15 H 0.350957 16 H 0.373733 17 H 0.470510 18 H 0.440949 19 H 0.440949 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.566749 2 O 0.117900 5 C -0.538144 6 C 0.289633 10 C 0.281931 14 C 0.281931 Electronic spatial extent (au): = 750.4548 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6263 Y= 1.1133 Z= 0.0000 Tot= 2.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7552 YY= -30.3638 ZZ= -31.7075 XY= -5.6715 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1870 YY= -3.4216 ZZ= -4.7653 XY= -5.6715 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2606 YYY= 1.4204 ZZZ= 0.0000 XYY= 8.0553 XXY= -18.3286 XXZ= 0.0000 XZZ= 10.3513 YZZ= -2.6691 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.3789 YYYY= -267.1173 ZZZZ= -209.9091 XXXY= -19.0904 XXXZ= 0.0000 YYYX= 34.5833 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -87.1137 XXZZ= -84.6406 YYZZ= -73.4168 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.1779 N-N= 2.639182105136D+02 E-N=-1.154274582652D+03 KE= 2.721244343570D+02 Symmetry A' KE= 2.226441622804D+02 Symmetry A" KE= 4.948027207668D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.733 -11.048 93.874 -0.000 -0.000 83.558 Calling FoFJK, ICntrl= 100127 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 0.000023949 0.000059299 -0.000008671 2 8 0.000018801 0.000046551 0.000095003 3 1 0.000028487 -0.000037126 -0.000045691 4 1 -0.000046280 -0.000006930 -0.000045691 5 6 -0.000005253 -0.000013006 0.000025648 6 6 -0.000026336 -0.000065210 0.000007557 7 1 0.000073260 0.000025936 -0.000012251 8 1 -0.000034701 0.000069539 -0.000012251 9 1 -0.000010494 -0.000025983 0.000008692 10 6 0.000017620 0.000014140 -0.000009012 11 1 -0.000000202 -0.000006209 0.000001071 12 1 -0.000000588 0.000001950 -0.000001687 13 1 0.000005054 -0.000001932 0.000002732 14 6 -0.000002859 0.000022411 -0.000009012 15 1 -0.000004166 -0.000004608 0.000001071 16 1 -0.000004978 0.000002120 0.000002732 17 1 0.000001777 0.000000994 -0.000001687 18 1 -0.000154807 0.000014872 0.000000723 19 1 0.000121715 -0.000096808 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154807 RMS 0.000040412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150143 RMS 0.000028053 Search for a saddle point. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00952 0.00016 0.00026 0.00226 0.00280 Eigenvalues --- 0.00438 0.01191 0.02171 0.02199 0.02601 Eigenvalues --- 0.03324 0.04010 0.04346 0.04393 0.04564 Eigenvalues --- 0.04687 0.04739 0.04973 0.06257 0.06259 Eigenvalues --- 0.06818 0.07239 0.08284 0.09088 0.09656 Eigenvalues --- 0.10752 0.12275 0.12686 0.14037 0.14065 Eigenvalues --- 0.14979 0.15238 0.16504 0.17058 0.20034 Eigenvalues --- 0.28517 0.30116 0.33596 0.33691 0.33725 Eigenvalues --- 0.33732 0.33850 0.34544 0.34614 0.34779 Eigenvalues --- 0.35204 0.36291 0.36375 0.42657 0.52227 Eigenvalues --- 0.52699 Eigenvectors required to have negative eigenvalues: R1 D11 D15 A10 R7 1 0.61309 -0.23407 0.23407 -0.23063 0.20909 D35 D27 A18 D34 D25 1 -0.17336 0.17336 -0.16984 -0.15186 0.15186 RFO step: Lambda0=2.239624935D-10 Lambda=-4.62726498D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045572 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24232 0.00000 0.00000 -0.00013 -0.00013 4.24219 R2 2.66169 -0.00002 0.00000 -0.00007 -0.00007 2.66162 R3 2.04564 -0.00015 0.00000 -0.00041 -0.00041 2.04523 R4 2.04564 -0.00015 0.00000 -0.00041 -0.00041 2.04523 R5 1.82722 0.00000 0.00000 -0.00003 -0.00003 1.82719 R6 1.82722 0.00000 0.00000 -0.00003 -0.00003 1.82719 R7 3.19126 0.00001 0.00000 0.00013 0.00013 3.19140 R8 2.87311 0.00001 0.00000 0.00001 0.00001 2.87311 R9 2.87311 0.00001 0.00000 0.00001 0.00001 2.87311 R10 2.05371 -0.00002 0.00000 -0.00004 -0.00004 2.05368 R11 2.05371 -0.00002 0.00000 -0.00004 -0.00004 2.05368 R12 2.06278 0.00002 0.00000 0.00001 0.00001 2.06279 R13 2.06229 0.00000 0.00000 0.00001 0.00001 2.06231 R14 2.06026 -0.00000 0.00000 0.00000 0.00000 2.06027 R15 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R16 2.06229 0.00000 0.00000 0.00001 0.00001 2.06231 R17 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R18 2.06026 -0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.85078 0.00002 0.00000 0.00035 0.00035 1.85113 A2 1.53233 -0.00001 0.00000 -0.00016 -0.00016 1.53217 A3 1.53233 -0.00001 0.00000 -0.00016 -0.00016 1.53217 A4 2.10727 0.00002 0.00000 0.00023 0.00023 2.10750 A5 2.10727 0.00002 0.00000 0.00023 0.00023 2.10750 A6 2.04278 -0.00003 0.00000 -0.00048 -0.00048 2.04230 A7 2.10497 -0.00004 0.00000 -0.00045 -0.00045 2.10452 A8 2.10497 -0.00004 0.00000 -0.00045 -0.00045 2.10452 A9 1.84814 0.00007 0.00000 0.00076 0.00076 1.84889 A10 1.44920 0.00001 0.00000 0.00003 0.00003 1.44923 A11 2.05210 -0.00001 0.00000 -0.00002 -0.00002 2.05207 A12 2.05210 -0.00001 0.00000 -0.00002 -0.00002 2.05207 A13 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90342 A14 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90342 A15 2.00737 0.00002 0.00000 0.00021 0.00021 2.00757 A16 2.00306 0.00004 0.00000 0.00022 0.00022 2.00328 A17 2.00306 0.00004 0.00000 0.00022 0.00022 2.00328 A18 1.68107 -0.00003 0.00000 -0.00002 -0.00002 1.68105 A19 1.95976 -0.00008 0.00000 -0.00097 -0.00097 1.95879 A20 1.89540 0.00002 0.00000 0.00039 0.00039 1.89579 A21 1.89540 0.00002 0.00000 0.00039 0.00039 1.89579 A22 1.90250 0.00001 0.00000 0.00005 0.00005 1.90255 A23 1.93132 -0.00001 0.00000 -0.00002 -0.00002 1.93130 A24 1.96024 0.00001 0.00000 0.00001 0.00001 1.96025 A25 1.88256 -0.00000 0.00000 -0.00005 -0.00005 1.88251 A26 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A27 1.89342 -0.00000 0.00000 0.00001 0.00001 1.89342 A28 1.90250 0.00001 0.00000 0.00005 0.00005 1.90255 A29 1.96024 0.00001 0.00000 0.00001 0.00001 1.96025 A30 1.93132 -0.00001 0.00000 -0.00002 -0.00002 1.93130 A31 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A32 1.88256 -0.00000 0.00000 -0.00005 -0.00005 1.88251 A33 1.89342 -0.00000 0.00000 0.00001 0.00001 1.89342 D1 1.95464 -0.00001 0.00000 -0.00004 -0.00004 1.95459 D2 -1.95464 0.00001 0.00000 0.00004 0.00004 -1.95459 D3 -0.16436 -0.00002 0.00000 -0.00028 -0.00028 -0.16463 D4 2.20956 -0.00001 0.00000 -0.00019 -0.00019 2.20937 D5 -2.20956 0.00001 0.00000 0.00019 0.00019 -2.20937 D6 0.16436 0.00002 0.00000 0.00028 0.00028 0.16463 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.25827 -0.00001 0.00000 -0.00017 -0.00017 -1.25843 D9 1.25827 0.00001 0.00000 0.00017 0.00017 1.25843 D10 -1.44604 0.00000 0.00000 0.00010 0.00010 -1.44594 D11 0.43729 -0.00000 0.00000 -0.00006 -0.00006 0.43723 D12 2.95382 0.00001 0.00000 0.00027 0.00027 2.95409 D13 1.44604 -0.00000 0.00000 -0.00010 -0.00010 1.44594 D14 -2.95382 -0.00001 0.00000 -0.00027 -0.00027 -2.95409 D15 -0.43729 0.00000 0.00000 0.00006 0.00006 -0.43723 D16 -1.15439 0.00002 0.00000 0.00051 0.00051 -1.15389 D17 1.15439 -0.00002 0.00000 -0.00051 -0.00051 1.15389 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.08987 0.00002 0.00000 0.00053 0.00053 3.09040 D20 -0.88453 -0.00001 0.00000 -0.00049 -0.00049 -0.88501 D21 1.10267 0.00001 0.00000 0.00002 0.00002 1.10269 D22 0.88453 0.00001 0.00000 0.00049 0.00049 0.88501 D23 -3.08987 -0.00002 0.00000 -0.00053 -0.00053 -3.09040 D24 -1.10267 -0.00001 0.00000 -0.00002 -0.00002 -1.10269 D25 1.43430 0.00000 0.00000 0.00072 0.00072 1.43502 D26 -2.78136 0.00000 0.00000 0.00069 0.00069 -2.78067 D27 -0.66256 0.00000 0.00000 0.00069 0.00069 -0.66188 D28 3.04083 0.00000 0.00000 0.00066 0.00066 3.04150 D29 -1.17482 0.00000 0.00000 0.00062 0.00062 -1.17420 D30 0.94397 0.00000 0.00000 0.00063 0.00063 0.94460 D31 -1.09792 0.00000 0.00000 0.00048 0.00048 -1.09745 D32 0.96960 -0.00000 0.00000 0.00044 0.00044 0.97004 D33 3.08840 -0.00000 0.00000 0.00044 0.00044 3.08884 D34 -1.43430 -0.00000 0.00000 -0.00072 -0.00072 -1.43502 D35 0.66256 -0.00000 0.00000 -0.00069 -0.00069 0.66188 D36 2.78136 -0.00000 0.00000 -0.00069 -0.00069 2.78067 D37 -3.04083 -0.00000 0.00000 -0.00066 -0.00066 -3.04150 D38 -0.94397 -0.00000 0.00000 -0.00063 -0.00063 -0.94460 D39 1.17482 -0.00000 0.00000 -0.00062 -0.00062 1.17420 D40 1.09792 -0.00000 0.00000 -0.00048 -0.00048 1.09745 D41 -3.08840 0.00000 0.00000 -0.00044 -0.00044 -3.08884 D42 -0.96960 0.00000 0.00000 -0.00044 -0.00044 -0.97004 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.312513D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2449 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0825 -DE/DX = -0.0002 ! ! R4 R(1,19) 1.0825 -DE/DX = -0.0002 ! ! R5 R(2,3) 0.9669 -DE/DX = 0.0 ! ! R6 R(2,4) 0.9669 -DE/DX = 0.0 ! ! R7 R(5,6) 1.6887 -DE/DX = 0.0 ! ! R8 R(5,10) 1.5204 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5204 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0913 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0912 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0419 -DE/DX = 0.0 ! ! A2 A(2,1,18) 87.7963 -DE/DX = 0.0 ! ! A3 A(2,1,19) 87.7963 -DE/DX = 0.0 ! ! A4 A(5,1,18) 120.7378 -DE/DX = 0.0 ! ! A5 A(5,1,19) 120.7378 -DE/DX = 0.0 ! ! A6 A(18,1,19) 117.0427 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6059 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.6059 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.8904 -DE/DX = 0.0001 ! ! A10 A(1,5,6) 83.0333 -DE/DX = 0.0 ! ! A11 A(1,5,10) 117.5765 -DE/DX = 0.0 ! ! A12 A(1,5,14) 117.5765 -DE/DX = 0.0 ! ! A13 A(6,5,10) 109.0671 -DE/DX = 0.0 ! ! A14 A(6,5,14) 109.0671 -DE/DX = 0.0 ! ! A15 A(10,5,14) 115.0137 -DE/DX = 0.0 ! ! A16 A(5,6,7) 114.7669 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.7669 -DE/DX = 0.0 ! ! A18 A(5,6,9) 96.3182 -DE/DX = 0.0 ! ! A19 A(7,6,8) 112.2858 -DE/DX = -0.0001 ! ! A20 A(7,6,9) 108.5985 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.5985 -DE/DX = 0.0 ! ! A22 A(5,10,11) 109.005 -DE/DX = 0.0 ! ! A23 A(5,10,12) 110.6562 -DE/DX = 0.0 ! ! A24 A(5,10,13) 112.3133 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.8626 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.3954 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.4848 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.005 -DE/DX = 0.0 ! ! A29 A(5,14,16) 112.3133 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.6562 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.3954 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.8626 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.4848 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.9925 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -111.9925 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -9.4169 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 126.5982 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -126.5982 -DE/DX = 0.0 ! ! D6 D(19,1,2,4) 9.4169 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) -72.0934 -DE/DX = 0.0 ! ! D9 D(2,1,5,14) 72.0934 -DE/DX = 0.0 ! ! D10 D(18,1,5,6) -82.852 -DE/DX = 0.0 ! ! D11 D(18,1,5,10) 25.0547 -DE/DX = 0.0 ! ! D12 D(18,1,5,14) 169.2414 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) 82.852 -DE/DX = 0.0 ! ! D14 D(19,1,5,10) -169.2414 -DE/DX = 0.0 ! ! D15 D(19,1,5,14) -25.0547 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) -66.142 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) 66.142 -DE/DX = 0.0 ! ! D18 D(1,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) 177.0365 -DE/DX = 0.0 ! ! D20 D(10,5,6,8) -50.6796 -DE/DX = 0.0 ! ! D21 D(10,5,6,9) 63.1785 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 50.6796 -DE/DX = 0.0 ! ! D23 D(14,5,6,8) -177.0365 -DE/DX = 0.0 ! ! D24 D(14,5,6,9) -63.1785 -DE/DX = 0.0 ! ! D25 D(1,5,10,11) 82.1791 -DE/DX = 0.0 ! ! D26 D(1,5,10,12) -159.3602 -DE/DX = 0.0 ! ! D27 D(1,5,10,13) -37.9621 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 174.2269 -DE/DX = 0.0 ! ! D29 D(6,5,10,12) -67.3124 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 54.0857 -DE/DX = 0.0 ! ! D31 D(14,5,10,11) -62.9064 -DE/DX = 0.0 ! ! D32 D(14,5,10,12) 55.5542 -DE/DX = 0.0 ! ! D33 D(14,5,10,13) 176.9523 -DE/DX = 0.0 ! ! D34 D(1,5,14,15) -82.1791 -DE/DX = 0.0 ! ! D35 D(1,5,14,16) 37.9621 -DE/DX = 0.0 ! ! D36 D(1,5,14,17) 159.3602 -DE/DX = 0.0 ! ! D37 D(6,5,14,15) -174.2269 -DE/DX = 0.0 ! ! D38 D(6,5,14,16) -54.0857 -DE/DX = 0.0 ! ! D39 D(6,5,14,17) 67.3124 -DE/DX = 0.0 ! ! D40 D(10,5,14,15) 62.9064 -DE/DX = 0.0 ! ! D41 D(10,5,14,16) -176.9523 -DE/DX = 0.0 ! ! D42 D(10,5,14,17) -55.5542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 8 0 -0.000000 0.000000 2.244939 3 1 0 0.832222 -0.000000 2.737231 4 1 0 -0.598803 0.577952 2.737231 5 6 0 -0.506923 -1.255155 -0.389227 6 6 0 -0.259734 -0.643108 -1.943624 7 1 0 -0.892333 0.200520 -2.206675 8 1 0 0.781309 -0.475419 -2.206675 9 1 0 -0.616123 -1.525536 -2.478267 10 6 0 0.385946 -2.468764 -0.185500 11 1 0 0.302633 -2.801360 0.850557 12 1 0 0.069299 -3.291268 -0.827258 13 1 0 1.434708 -2.251207 -0.394047 14 6 0 -1.992176 -1.508304 -0.185500 15 1 0 -2.163209 -1.805473 0.850557 16 1 0 -2.595699 -0.623435 -0.394047 17 1 0 -2.335546 -2.320016 -0.827258 18 1 0 1.067128 0.176985 0.041626 19 1 0 -0.644913 0.868432 0.041626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.244939 0.000000 3 H 2.860948 0.966925 0.000000 4 H 2.860948 0.966925 1.543327 0.000000 5 C 1.408504 2.961624 3.625391 3.625391 0.000000 6 C 2.063668 4.245600 4.849367 4.849367 1.688744 7 H 2.388699 4.544594 5.239895 4.966973 2.360222 8 H 2.388699 4.544594 4.966973 5.239895 2.360222 9 H 2.974672 5.001554 5.623733 5.623733 2.109293 10 C 2.505625 3.485798 3.851793 4.335270 1.520383 11 H 2.943238 3.143804 3.418716 3.973899 2.140840 12 H 3.394349 4.502848 4.911219 5.303094 2.160939 13 H 2.698443 3.753741 3.903309 4.684465 2.182218 14 C 2.505625 3.485798 4.335270 3.851793 1.520383 15 H 2.943238 3.143804 3.973899 3.418716 2.140840 16 H 2.698443 3.753741 4.684465 3.903309 2.182218 17 H 3.394349 4.502848 5.303094 4.911219 2.160939 18 H 1.082506 2.454522 2.711603 3.194117 2.171244 19 H 1.082506 2.454522 3.194117 2.711603 2.171244 6 7 8 9 10 6 C 0.000000 7 H 1.086778 0.000000 8 H 1.086778 1.804984 0.000000 9 H 1.091574 1.768989 1.768989 0.000000 10 C 2.615515 3.583883 2.866162 2.674060 0.000000 11 H 3.575159 4.448134 3.871150 3.681428 1.091319 12 H 2.892627 3.875579 3.215394 2.512657 1.090244 13 H 2.803267 3.835584 2.620301 3.012719 1.091204 14 C 2.615515 2.866162 3.583883 2.674060 2.564751 15 H 3.575159 3.871150 4.448134 3.681428 2.830470 16 H 2.803267 2.620301 3.835584 3.012719 3.512682 17 H 2.892627 3.215394 3.875579 2.512657 2.800088 18 H 2.524745 2.982432 2.358427 3.475884 2.741456 19 H 2.524745 2.358427 2.982432 3.475884 3.500162 11 12 13 14 15 11 H 0.000000 12 H 1.763383 0.000000 13 H 1.770113 1.770237 0.000000 14 C 2.830470 2.800088 3.512682 0.000000 15 H 2.659355 3.163344 3.833109 1.091319 0.000000 16 H 3.833109 3.795685 4.346703 1.091204 1.770113 17 H 3.163344 2.593571 3.795685 1.090244 1.763383 18 H 3.179522 3.712062 2.494202 3.500162 3.875511 19 H 3.875511 4.309079 3.774491 2.741456 3.179522 16 17 18 19 16 H 0.000000 17 H 1.770237 0.000000 18 H 3.774491 4.309079 0.000000 19 H 2.494202 3.712062 1.846397 0.000000 Stoichiometry C5H13O(1+) Framework group CS[SG(C3HO),X(C2H12)] Deg. of freedom 28 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 0.795592 0.647998 -0.000000 2 8 0 2.224561 -1.083418 -0.000000 3 1 0 2.778282 -1.264722 -0.771664 4 1 0 2.778282 -1.264722 0.771664 5 6 0 -0.496174 0.086549 0.000000 6 6 0 -0.976505 1.705542 0.000000 7 1 0 -0.723347 2.255546 0.902492 8 1 0 -0.723347 2.255546 -0.902492 9 1 0 -2.050804 1.512116 0.000000 10 6 0 -0.976505 -0.574027 -1.282375 11 1 0 -0.578936 -1.589251 -1.329678 12 1 0 -2.064655 -0.640000 -1.296786 13 1 0 -0.650763 -0.034787 -2.173351 14 6 0 -0.976505 -0.574027 1.282375 15 1 0 -0.578936 -1.589251 1.329678 16 1 0 -0.650763 -0.034787 2.173351 17 1 0 -2.064655 -0.640000 1.296786 18 1 0 1.256866 0.974724 -0.923199 19 1 0 1.256866 0.974724 0.923199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9573442 2.0903485 2.0339572 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,6,B7,5,A6,1,D5,0 H,6,B8,5,A7,1,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 C,5,B13,6,A12,7,D11,0 H,14,B14,5,A13,6,D12,0 H,14,B15,5,A14,6,D13,0 H,14,B16,5,A15,6,D14,0 H,1,B17,5,A16,6,D15,0 H,1,B18,5,A17,6,D16,0 Variables: B1=2.24493934 B2=0.96692492 B3=0.96692492 B4=1.4085043 B5=1.6887436 B6=1.08677762 B7=1.08677762 B8=1.09157391 B9=1.52038314 B10=1.09131898 B11=1.09024366 B12=1.09120351 B13=1.52038314 B14=1.09131898 B15=1.09120351 B16=1.09024366 B17=1.08250607 B18=1.08250607 A1=120.60594754 A2=105.89040617 A3=106.0419308 A4=83.03329706 A5=114.76693613 A6=114.76693613 A7=96.3181639 A8=109.06707405 A9=109.00499691 A10=110.65624341 A11=112.31334838 A12=109.06707405 A13=109.00499691 A14=112.31334838 A15=110.65624341 A16=120.73784215 A17=120.73784215 D1=-141.57644311 D2=111.99245268 D3=180. D4=-66.14195517 D5=66.14195517 D6=180. D7=177.03650954 D8=174.22694026 D9=-67.31241716 D10=54.08568628 D11=50.67958013 D12=-174.22694026 D13=-54.08568628 D14=67.31241716 D15=-82.85195939 D16=82.85195939 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C5H13O1(1+)\ESSELMAN\22- Aug-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C 5H13O(+1)\\1,1\C,-0.0000000166,0.0000000067,0.\O,-0.0000000068,0.00000 00028,2.244939337\H,0.8322218168,0.,2.7372305563\H,-0.5988025652,0.577 9521225,2.7372305636\C,-0.5069234313,-1.2551554552,-0.3892271518\C,-0. 2597341385,-0.6431083627,-1.9436243822\H,-0.8923327695,0.200520018,-2. 2066751903\H,0.7813086071,-0.4754185601,-2.2066751988\H,-0.6161228052, -1.525535899,-2.4782666655\C,0.3859459292,-2.4687635617,-0.1855004616\ H,0.3026334904,-2.80135978,0.8505574122\H,0.0692993628,-3.2912682896,- 0.827257545\H,1.4347083787,-2.2512073485,-0.3940471341\C,-1.992176287, -1.5083041875,-0.1855004495\H,-2.1632087898,-1.8054726396,0.8505574248 \H,-2.595698752,-0.6234346948,-0.3940471136\H,-2.3355457779,-2.3200162 474,-0.8272575328\H,1.0671283718,0.1769850001,0.0416256677\H,-0.644912 6388,0.8684321539,0.0416256764\\Version=ES64L-G16RevC.01\State=1-A'\HF =-273.3744251\RMSD=5.438e-09\RMSF=4.041e-05\Dipole=0.4028392,0.9974403 ,0.3198951\Polar=0.,0.,0.,0.,0.,0.\Quadrupole=-3.2634579,-1.8296568,5. 0931147,0.691938,1.8861868,4.6702471\PG=CS [SG(C3H1O1),X(C2H12)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 19 minutes 26.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.1 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:42:13 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273176/Gau-125297.chk" ---------- C5H13O(+1) ---------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000000166,0.0000000067,0. O,0,-0.0000000068,0.0000000028,2.244939337 H,0,0.8322218168,0.,2.7372305563 H,0,-0.5988025652,0.5779521225,2.7372305636 C,0,-0.5069234313,-1.2551554552,-0.3892271518 C,0,-0.2597341385,-0.6431083627,-1.9436243822 H,0,-0.8923327695,0.200520018,-2.2066751903 H,0,0.7813086071,-0.4754185601,-2.2066751988 H,0,-0.6161228052,-1.525535899,-2.4782666655 C,0,0.3859459292,-2.4687635617,-0.1855004616 H,0,0.3026334904,-2.80135978,0.8505574122 H,0,0.0692993628,-3.2912682896,-0.827257545 H,0,1.4347083787,-2.2512073485,-0.3940471341 C,0,-1.992176287,-1.5083041875,-0.1855004495 H,0,-2.1632087898,-1.8054726396,0.8505574248 H,0,-2.595698752,-0.6234346948,-0.3940471136 H,0,-2.3355457779,-2.3200162474,-0.8272575328 H,0,1.0671283718,0.1769850001,0.0416256677 H,0,-0.6449126388,0.8684321539,0.0416256764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2449 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(2,4) 0.9669 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.6887 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.5204 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.5204 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0913 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.0419 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 87.7963 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 87.7963 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 120.7378 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 120.7378 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 117.0427 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6059 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.6059 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 105.8904 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 83.0333 calculate D2E/DX2 analytically ! ! A11 A(1,5,10) 117.5765 calculate D2E/DX2 analytically ! ! A12 A(1,5,14) 117.5765 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 109.0671 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 109.0671 calculate D2E/DX2 analytically ! ! A15 A(10,5,14) 115.0137 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 114.7669 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 114.7669 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 96.3182 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 112.2858 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.5985 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 108.5985 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 109.005 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 110.6562 calculate D2E/DX2 analytically ! ! A24 A(5,10,13) 112.3133 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.8626 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.3954 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 108.4848 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.005 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 112.3133 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.6562 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.3954 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.8626 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.4848 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 111.9925 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -111.9925 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -9.4169 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,4) 126.5982 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -126.5982 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,4) 9.4169 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,10) -72.0934 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,14) 72.0934 calculate D2E/DX2 analytically ! ! D10 D(18,1,5,6) -82.852 calculate D2E/DX2 analytically ! ! D11 D(18,1,5,10) 25.0547 calculate D2E/DX2 analytically ! ! D12 D(18,1,5,14) 169.2414 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,6) 82.852 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,10) -169.2414 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,14) -25.0547 calculate D2E/DX2 analytically ! ! D16 D(1,5,6,7) -66.142 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,8) 66.142 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,5,6,7) 177.0365 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,8) -50.6796 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,9) 63.1785 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 50.6796 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,8) -177.0365 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,9) -63.1785 calculate D2E/DX2 analytically ! ! D25 D(1,5,10,11) 82.1791 calculate D2E/DX2 analytically ! ! D26 D(1,5,10,12) -159.3602 calculate D2E/DX2 analytically ! ! D27 D(1,5,10,13) -37.9621 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 174.2269 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,12) -67.3124 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) 54.0857 calculate D2E/DX2 analytically ! ! D31 D(14,5,10,11) -62.9064 calculate D2E/DX2 analytically ! ! D32 D(14,5,10,12) 55.5542 calculate D2E/DX2 analytically ! ! D33 D(14,5,10,13) 176.9523 calculate D2E/DX2 analytically ! ! D34 D(1,5,14,15) -82.1791 calculate D2E/DX2 analytically ! ! D35 D(1,5,14,16) 37.9621 calculate D2E/DX2 analytically ! ! D36 D(1,5,14,17) 159.3602 calculate D2E/DX2 analytically ! ! D37 D(6,5,14,15) -174.2269 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,16) -54.0857 calculate D2E/DX2 analytically ! ! D39 D(6,5,14,17) 67.3124 calculate D2E/DX2 analytically ! ! D40 D(10,5,14,15) 62.9064 calculate D2E/DX2 analytically ! ! D41 D(10,5,14,16) -176.9523 calculate D2E/DX2 analytically ! ! D42 D(10,5,14,17) -55.5542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 8 0 -0.000000 0.000000 2.244939 3 1 0 0.832222 -0.000000 2.737231 4 1 0 -0.598803 0.577952 2.737231 5 6 0 -0.506923 -1.255155 -0.389227 6 6 0 -0.259734 -0.643108 -1.943624 7 1 0 -0.892333 0.200520 -2.206675 8 1 0 0.781309 -0.475419 -2.206675 9 1 0 -0.616123 -1.525536 -2.478267 10 6 0 0.385946 -2.468764 -0.185500 11 1 0 0.302633 -2.801360 0.850557 12 1 0 0.069299 -3.291268 -0.827258 13 1 0 1.434708 -2.251207 -0.394047 14 6 0 -1.992176 -1.508304 -0.185500 15 1 0 -2.163209 -1.805473 0.850557 16 1 0 -2.595699 -0.623435 -0.394047 17 1 0 -2.335546 -2.320016 -0.827258 18 1 0 1.067128 0.176985 0.041626 19 1 0 -0.644913 0.868432 0.041626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.244939 0.000000 3 H 2.860948 0.966925 0.000000 4 H 2.860948 0.966925 1.543327 0.000000 5 C 1.408504 2.961624 3.625391 3.625391 0.000000 6 C 2.063668 4.245600 4.849367 4.849367 1.688744 7 H 2.388699 4.544594 5.239895 4.966973 2.360222 8 H 2.388699 4.544594 4.966973 5.239895 2.360222 9 H 2.974672 5.001554 5.623733 5.623733 2.109293 10 C 2.505625 3.485798 3.851793 4.335270 1.520383 11 H 2.943238 3.143804 3.418716 3.973899 2.140840 12 H 3.394349 4.502848 4.911219 5.303094 2.160939 13 H 2.698443 3.753741 3.903309 4.684465 2.182218 14 C 2.505625 3.485798 4.335270 3.851793 1.520383 15 H 2.943238 3.143804 3.973899 3.418716 2.140840 16 H 2.698443 3.753741 4.684465 3.903309 2.182218 17 H 3.394349 4.502848 5.303094 4.911219 2.160939 18 H 1.082506 2.454522 2.711603 3.194117 2.171244 19 H 1.082506 2.454522 3.194117 2.711603 2.171244 6 7 8 9 10 6 C 0.000000 7 H 1.086778 0.000000 8 H 1.086778 1.804984 0.000000 9 H 1.091574 1.768989 1.768989 0.000000 10 C 2.615515 3.583883 2.866162 2.674060 0.000000 11 H 3.575159 4.448134 3.871150 3.681428 1.091319 12 H 2.892627 3.875579 3.215394 2.512657 1.090244 13 H 2.803267 3.835584 2.620301 3.012719 1.091204 14 C 2.615515 2.866162 3.583883 2.674060 2.564751 15 H 3.575159 3.871150 4.448134 3.681428 2.830470 16 H 2.803267 2.620301 3.835584 3.012719 3.512682 17 H 2.892627 3.215394 3.875579 2.512657 2.800088 18 H 2.524745 2.982432 2.358427 3.475884 2.741456 19 H 2.524745 2.358427 2.982432 3.475884 3.500162 11 12 13 14 15 11 H 0.000000 12 H 1.763383 0.000000 13 H 1.770113 1.770237 0.000000 14 C 2.830470 2.800088 3.512682 0.000000 15 H 2.659355 3.163344 3.833109 1.091319 0.000000 16 H 3.833109 3.795685 4.346703 1.091204 1.770113 17 H 3.163344 2.593571 3.795685 1.090244 1.763383 18 H 3.179522 3.712062 2.494202 3.500162 3.875511 19 H 3.875511 4.309079 3.774491 2.741456 3.179522 16 17 18 19 16 H 0.000000 17 H 1.770237 0.000000 18 H 3.774491 4.309079 0.000000 19 H 2.494202 3.712062 1.846397 0.000000 Stoichiometry C5H13O(1+) Framework group CS[SG(C3HO),X(C2H12)] Deg. of freedom 28 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 0.795592 0.647998 0.000000 2 8 0 2.224561 -1.083418 0.000000 3 1 0 2.778282 -1.264722 -0.771664 4 1 0 2.778282 -1.264722 0.771664 5 6 0 -0.496174 0.086549 -0.000000 6 6 0 -0.976505 1.705542 -0.000000 7 1 0 -0.723347 2.255546 0.902492 8 1 0 -0.723347 2.255546 -0.902492 9 1 0 -2.050804 1.512116 -0.000000 10 6 0 -0.976505 -0.574027 -1.282375 11 1 0 -0.578936 -1.589251 -1.329678 12 1 0 -2.064655 -0.640000 -1.296786 13 1 0 -0.650763 -0.034787 -2.173351 14 6 0 -0.976505 -0.574027 1.282375 15 1 0 -0.578936 -1.589251 1.329678 16 1 0 -0.650763 -0.034787 2.173351 17 1 0 -2.064655 -0.640000 1.296786 18 1 0 1.256866 0.974724 -0.923199 19 1 0 1.256866 0.974724 0.923199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9573442 2.0903485 2.0339572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 144 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9182105136 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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= 240 RedAO= T EigKep= 2.39D-05 NBF= 144 96 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 144 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273176/Gau-125297.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') 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) = -273.374425117 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 240 NOA= 25 NOB= 25 NVA= 215 NVB= 215 **** Warning!!: The largest alpha MO coefficient is 0.60704512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=627779520. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.38D-14 2.56D-09 XBig12= 6.26D+01 4.46D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.38D-14 2.56D-09 XBig12= 8.65D+00 6.16D-01. 39 vectors produced by pass 2 Test12= 1.38D-14 2.56D-09 XBig12= 1.62D-01 9.57D-02. 39 vectors produced by pass 3 Test12= 1.38D-14 2.56D-09 XBig12= 7.05D-04 3.52D-03. 39 vectors produced by pass 4 Test12= 1.38D-14 2.56D-09 XBig12= 2.25D-06 1.35D-04. 31 vectors produced by pass 5 Test12= 1.38D-14 2.56D-09 XBig12= 2.64D-09 6.12D-06. 6 vectors produced by pass 6 Test12= 1.38D-14 2.56D-09 XBig12= 2.32D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 1.38D-14 2.56D-09 XBig12= 2.24D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 235 with 39 vectors. Isotropic polarizability for W= 0.000000 67.86 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.32494 -10.44536 -10.40045 -10.37832 -10.32820 Alpha occ. eigenvalues -- -10.32819 -1.20862 -1.04775 -0.89556 -0.86854 Alpha occ. eigenvalues -- -0.86580 -0.74191 -0.72870 -0.67800 -0.64706 Alpha occ. eigenvalues -- -0.63102 -0.60480 -0.59880 -0.57183 -0.55506 Alpha occ. eigenvalues -- -0.54810 -0.54516 -0.52596 -0.51776 -0.50308 Alpha virt. eigenvalues -- -0.25365 -0.15496 -0.12251 -0.11382 -0.10811 Alpha virt. eigenvalues -- -0.09836 -0.08316 -0.08129 -0.07285 -0.07206 Alpha virt. eigenvalues -- -0.06003 -0.05483 -0.03801 -0.03433 -0.03424 Alpha virt. eigenvalues -- -0.02252 -0.02031 -0.01124 -0.00810 0.00291 Alpha virt. eigenvalues -- 0.01076 0.01459 0.02540 0.02812 0.03880 Alpha virt. eigenvalues -- 0.04891 0.05466 0.07066 0.08621 0.09551 Alpha virt. eigenvalues -- 0.09707 0.10045 0.10593 0.11375 0.11800 Alpha virt. eigenvalues -- 0.12725 0.13940 0.15079 0.15456 0.16802 Alpha virt. eigenvalues -- 0.18045 0.22571 0.23648 0.25818 0.27451 Alpha virt. eigenvalues -- 0.29686 0.31205 0.31756 0.32118 0.33602 Alpha virt. eigenvalues -- 0.33774 0.36363 0.36485 0.38210 0.39968 Alpha virt. eigenvalues -- 0.40563 0.40699 0.42752 0.44205 0.44849 Alpha virt. eigenvalues -- 0.46855 0.47123 0.47220 0.48296 0.49377 Alpha virt. eigenvalues -- 0.49531 0.52308 0.54014 0.55919 0.57501 Alpha virt. eigenvalues -- 0.59563 0.60935 0.62120 0.67073 0.67392 Alpha virt. eigenvalues -- 0.71375 0.73639 0.75928 0.76564 0.80904 Alpha virt. eigenvalues -- 0.83384 0.83819 0.86209 0.88232 0.90452 Alpha virt. eigenvalues -- 0.90765 0.91901 0.94924 0.96658 0.99677 Alpha virt. eigenvalues -- 1.01073 1.01511 1.02351 1.10306 1.11607 Alpha virt. eigenvalues -- 1.12729 1.13510 1.16202 1.17107 1.17279 Alpha virt. eigenvalues -- 1.19138 1.25495 1.27853 1.29269 1.29664 Alpha virt. eigenvalues -- 1.30982 1.34643 1.36164 1.37878 1.49375 Alpha virt. eigenvalues -- 1.50798 1.54523 1.55981 1.61939 1.63306 Alpha virt. eigenvalues -- 1.65502 1.65892 1.69805 1.71293 1.72603 Alpha virt. eigenvalues -- 1.77596 1.82127 1.82610 1.83780 1.85524 Alpha virt. eigenvalues -- 1.94796 1.96824 2.00519 2.03956 2.05825 Alpha virt. eigenvalues -- 2.08227 2.10972 2.11761 2.13480 2.15994 Alpha virt. eigenvalues -- 2.16014 2.16800 2.20001 2.22368 2.23222 Alpha virt. eigenvalues -- 2.24298 2.25105 2.26159 2.28121 2.30030 Alpha virt. eigenvalues -- 2.35050 2.35623 2.40594 2.46908 2.49331 Alpha virt. eigenvalues -- 2.52893 2.53088 2.57078 2.60200 2.61951 Alpha virt. eigenvalues -- 2.62697 2.69026 2.70751 2.71672 2.79166 Alpha virt. eigenvalues -- 2.83290 2.85455 2.88991 2.92908 2.93476 Alpha virt. eigenvalues -- 3.02857 3.03425 3.07152 3.07516 3.10127 Alpha virt. eigenvalues -- 3.10160 3.22953 3.26136 3.29859 3.30416 Alpha virt. eigenvalues -- 3.33151 3.37969 3.38433 3.40669 3.41700 Alpha virt. eigenvalues -- 3.44698 3.45810 3.48866 3.51531 3.53365 Alpha virt. eigenvalues -- 3.60514 3.66215 3.69214 3.72664 3.80268 Alpha virt. eigenvalues -- 3.94176 3.94826 4.03246 4.04960 4.06341 Alpha virt. eigenvalues -- 4.07962 4.15321 4.15645 4.18727 4.36515 Alpha virt. eigenvalues -- 4.66003 4.82849 5.27210 5.64971 6.67306 Alpha virt. eigenvalues -- 6.68835 6.71546 6.87652 6.92552 23.60351 Alpha virt. eigenvalues -- 23.75436 23.83080 23.88860 23.89873 49.72574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486058 0.124478 -0.007446 -0.007446 -0.106509 0.181272 2 O 0.124478 7.931853 0.313676 0.313676 -0.247581 0.057580 3 H -0.007446 0.313676 0.371114 -0.018338 0.022907 -0.002257 4 H -0.007446 0.313676 -0.018338 0.371114 0.022907 -0.002257 5 C -0.106509 -0.247581 0.022907 0.022907 5.733711 -0.156260 6 C 0.181272 0.057580 -0.002257 -0.002257 -0.156260 5.414831 7 H -0.025765 0.000119 -0.000009 0.000010 0.006351 0.390694 8 H -0.025765 0.000119 0.000010 -0.000009 0.006351 0.390694 9 H 0.028923 -0.000317 0.000006 0.000006 -0.021601 0.398241 10 C -0.116448 0.018136 0.000145 -0.006079 0.212914 -0.101820 11 H 0.001914 0.004246 -0.000641 0.000005 -0.042813 0.023068 12 H 0.026314 0.000242 -0.000004 0.000001 0.000005 -0.017681 13 H -0.044447 0.000451 0.000013 -0.000057 0.075005 -0.019449 14 C -0.116448 0.018136 -0.006079 0.000145 0.212914 -0.101820 15 H 0.001914 0.004246 0.000005 -0.000641 -0.042813 0.023068 16 H -0.044447 0.000451 -0.000057 0.000013 0.075005 -0.019449 17 H 0.026314 0.000242 0.000001 -0.000004 0.000005 -0.017681 18 H 0.391248 -0.010149 -0.000367 0.000189 -0.000213 -0.018564 19 H 0.391248 -0.010149 0.000189 -0.000367 -0.000213 -0.018564 7 8 9 10 11 12 1 C -0.025765 -0.025765 0.028923 -0.116448 0.001914 0.026314 2 O 0.000119 0.000119 -0.000317 0.018136 0.004246 0.000242 3 H -0.000009 0.000010 0.000006 0.000145 -0.000641 -0.000004 4 H 0.000010 -0.000009 0.000006 -0.006079 0.000005 0.000001 5 C 0.006351 0.006351 -0.021601 0.212914 -0.042813 0.000005 6 C 0.390694 0.390694 0.398241 -0.101820 0.023068 -0.017681 7 H 0.472200 -0.021048 -0.018763 0.021014 -0.000196 0.000098 8 H -0.021048 0.472200 -0.018763 -0.011441 0.000031 0.000097 9 H -0.018763 -0.018763 0.464620 -0.022975 0.000287 0.001751 10 C 0.021014 -0.011441 -0.022975 5.477967 0.408286 0.406737 11 H -0.000196 0.000031 0.000287 0.408286 0.495963 -0.020452 12 H 0.000098 0.000097 0.001751 0.406737 -0.020452 0.497187 13 H 0.000095 0.000303 -0.000746 0.327887 -0.021482 -0.024618 14 C -0.011441 0.021014 -0.022975 -0.234820 -0.018403 -0.034105 15 H 0.000031 -0.000196 0.000287 -0.018403 0.001085 -0.000260 16 H 0.000303 0.000095 -0.000746 0.042576 0.000060 -0.000044 17 H 0.000097 0.000098 0.001751 -0.034105 -0.000260 0.000558 18 H 0.000582 -0.002394 0.000136 -0.002199 0.000263 -0.000023 19 H -0.002394 0.000582 0.000136 0.010224 -0.000084 -0.000209 13 14 15 16 17 18 1 C -0.044447 -0.116448 0.001914 -0.044447 0.026314 0.391248 2 O 0.000451 0.018136 0.004246 0.000451 0.000242 -0.010149 3 H 0.000013 -0.006079 0.000005 -0.000057 0.000001 -0.000367 4 H -0.000057 0.000145 -0.000641 0.000013 -0.000004 0.000189 5 C 0.075005 0.212914 -0.042813 0.075005 0.000005 -0.000213 6 C -0.019449 -0.101820 0.023068 -0.019449 -0.017681 -0.018564 7 H 0.000095 -0.011441 0.000031 0.000303 0.000097 0.000582 8 H 0.000303 0.021014 -0.000196 0.000095 0.000098 -0.002394 9 H -0.000746 -0.022975 0.000287 -0.000746 0.001751 0.000136 10 C 0.327887 -0.234820 -0.018403 0.042576 -0.034105 -0.002199 11 H -0.021482 -0.018403 0.001085 0.000060 -0.000260 0.000263 12 H -0.024618 -0.034105 -0.000260 -0.000044 0.000558 -0.000023 13 H 0.514062 0.042576 0.000060 -0.000231 -0.000044 0.000902 14 C 0.042576 5.477967 0.408286 0.327887 0.406737 0.010224 15 H 0.000060 0.408286 0.495963 -0.021482 -0.020452 -0.000084 16 H -0.000231 0.327887 -0.021482 0.514062 -0.024618 0.000042 17 H -0.000044 0.406737 -0.020452 -0.024618 0.497187 -0.000209 18 H 0.000902 0.010224 -0.000084 0.000042 -0.000209 0.462185 19 H 0.000042 -0.002199 0.000263 0.000902 -0.000023 -0.024499 19 1 C 0.391248 2 O -0.010149 3 H 0.000189 4 H -0.000367 5 C -0.000213 6 C -0.018564 7 H -0.002394 8 H 0.000582 9 H 0.000136 10 C 0.010224 11 H -0.000084 12 H -0.000209 13 H 0.000042 14 C -0.002199 15 H 0.000263 16 H 0.000902 17 H -0.000023 18 H -0.024499 19 H 0.462185 Mulliken charges: 1 1 C -0.164960 2 O -0.519456 3 H 0.327131 4 H 0.327131 5 C 0.249924 6 C -0.403644 7 H 0.188021 8 H 0.188021 9 H 0.210743 10 C -0.377597 11 H 0.169123 12 H 0.164406 13 H 0.149680 14 C -0.377597 15 H 0.169123 16 H 0.149680 17 H 0.164406 18 H 0.192932 19 H 0.192932 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220904 2 O 0.134805 5 C 0.249924 6 C 0.183141 10 C 0.105613 14 C 0.105613 APT charges: 1 1 C 0.674769 2 O -0.640033 3 H 0.286245 4 H 0.286245 5 C -0.001988 6 C -0.132055 7 H 0.055687 8 H 0.055687 9 H 0.071535 10 C 0.034549 11 H 0.032927 12 H 0.031872 13 H 0.015443 14 C 0.034549 15 H 0.032927 16 H 0.015443 17 H 0.031872 18 H 0.057162 19 H 0.057162 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.789093 2 O -0.067542 5 C -0.001988 6 C 0.050854 10 C 0.114792 14 C 0.114792 Electronic spatial extent (au): = 750.4548 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6263 Y= 1.1133 Z= 0.0000 Tot= 2.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7552 YY= -30.3638 ZZ= -31.7075 XY= -5.6715 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1870 YY= -3.4216 ZZ= -4.7653 XY= -5.6715 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2606 YYY= 1.4204 ZZZ= 0.0000 XYY= 8.0553 XXY= -18.3286 XXZ= 0.0000 XZZ= 10.3513 YZZ= -2.6691 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.3789 YYYY= -267.1173 ZZZZ= -209.9091 XXXY= -19.0905 XXXZ= 0.0000 YYYX= 34.5833 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -87.1137 XXZZ= -84.6406 YYZZ= -73.4168 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.1779 N-N= 2.639182105136D+02 E-N=-1.154274582238D+03 KE= 2.721244342464D+02 Symmetry A' KE= 2.226441621814D+02 Symmetry A" KE= 4.948027206501D+01 Exact polarizability: 75.059 -7.439 67.487 -0.000 -0.000 61.026 Approx polarizability: 107.733 -11.048 93.874 0.000 -0.000 83.558 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 --- -263.0370 0.0003 0.0004 0.0007 3.7063 7.1723 Low frequencies --- 10.6701 61.0848 79.3016 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 122.6399479 50.9625586 106.8013765 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 -- -263.0370 61.0721 79.2958 Red. masses -- 4.9316 1.1242 1.1774 Frc consts -- 0.2010 0.0025 0.0044 IR Inten -- 272.0553 0.0917 21.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.29 -0.00 0.00 0.00 0.07 -0.00 0.00 0.04 2 8 -0.22 0.11 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.08 3 1 -0.15 0.41 -0.02 -0.12 -0.05 -0.10 0.48 0.47 0.15 4 1 -0.15 0.41 0.02 0.12 0.05 -0.10 -0.48 -0.47 0.15 5 6 0.01 0.18 0.00 0.00 0.00 0.01 0.00 -0.00 0.02 6 6 -0.15 -0.16 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.02 7 1 -0.02 -0.16 -0.03 0.35 0.24 -0.28 0.02 0.04 -0.05 8 1 -0.02 -0.16 0.03 -0.35 -0.24 -0.28 -0.02 -0.04 -0.05 9 1 -0.21 0.14 -0.00 -0.00 -0.00 0.51 0.00 -0.00 0.02 10 6 0.05 0.03 0.01 0.03 0.01 -0.00 0.03 -0.02 0.02 11 1 0.03 0.03 0.05 -0.07 -0.04 0.07 0.05 -0.02 0.04 12 1 0.05 0.06 0.02 0.02 0.12 -0.08 0.03 -0.04 0.00 13 1 0.02 -0.00 -0.02 0.16 -0.06 0.01 0.04 -0.03 0.02 14 6 0.05 0.03 -0.01 -0.03 -0.01 -0.00 -0.03 0.02 0.02 15 1 0.03 0.03 -0.05 0.07 0.04 0.07 -0.05 0.02 0.04 16 1 0.02 -0.00 0.02 -0.16 0.06 0.01 -0.04 0.03 0.02 17 1 0.05 0.06 -0.02 -0.02 -0.12 -0.08 -0.03 0.04 0.00 18 1 0.24 -0.14 0.01 0.01 0.08 0.11 0.00 -0.00 0.04 19 1 0.24 -0.14 -0.01 -0.01 -0.08 0.11 -0.00 0.00 0.04 4 5 6 A" A' A" Frequencies -- 128.5367 131.2496 221.9180 Red. masses -- 1.9063 3.2566 1.0269 Frc consts -- 0.0186 0.0331 0.0298 IR Inten -- 5.1833 7.0727 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 0.03 -0.20 -0.00 -0.00 0.00 -0.02 2 8 -0.00 -0.00 0.13 0.22 0.13 0.00 0.00 -0.00 -0.00 3 1 0.27 0.07 0.31 0.25 0.23 -0.01 0.04 0.03 0.02 4 1 -0.27 -0.07 0.31 0.25 0.23 0.01 -0.04 -0.03 0.02 5 6 0.00 0.00 -0.05 -0.07 -0.03 -0.00 -0.00 -0.00 -0.01 6 6 -0.00 0.00 0.02 0.11 -0.01 0.00 0.00 0.00 0.02 7 1 0.25 0.09 -0.10 0.18 -0.04 -0.00 -0.11 -0.09 0.10 8 1 -0.25 -0.09 -0.10 0.18 -0.04 0.00 0.11 0.09 0.10 9 1 -0.00 -0.00 0.37 0.08 0.14 0.00 0.00 0.00 -0.14 10 6 -0.12 0.07 -0.04 -0.17 0.02 0.01 -0.02 0.00 0.00 11 1 -0.18 0.05 -0.11 -0.35 -0.05 0.01 -0.34 -0.13 0.19 12 1 -0.13 0.12 0.05 -0.18 0.21 0.01 -0.04 0.35 -0.16 13 1 -0.17 0.08 -0.04 -0.08 -0.04 -0.00 0.30 -0.21 -0.02 14 6 0.12 -0.07 -0.04 -0.17 0.02 -0.01 0.02 -0.00 0.00 15 1 0.18 -0.05 -0.11 -0.35 -0.05 -0.01 0.34 0.13 0.19 16 1 0.17 -0.08 -0.04 -0.08 -0.04 0.00 -0.30 0.21 -0.02 17 1 0.13 -0.12 0.05 -0.18 0.21 -0.01 0.04 -0.35 -0.16 18 1 -0.03 -0.00 -0.13 0.03 -0.20 0.00 -0.00 -0.02 -0.03 19 1 0.03 0.00 -0.13 0.03 -0.20 -0.00 0.00 0.02 -0.03 7 8 9 A' A' A" Frequencies -- 239.9111 252.2936 312.4645 Red. masses -- 2.7742 1.2398 2.0781 Frc consts -- 0.0941 0.0465 0.1195 IR Inten -- 7.1135 0.1010 1.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.14 2 8 0.18 -0.17 -0.00 -0.05 0.05 -0.00 -0.00 -0.00 -0.00 3 1 0.21 -0.08 -0.00 -0.04 0.06 -0.00 0.08 -0.14 0.09 4 1 0.21 -0.08 0.00 -0.04 0.06 0.00 -0.08 0.14 0.09 5 6 -0.04 0.10 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.04 6 6 -0.21 -0.03 0.00 0.11 0.02 0.00 0.00 0.00 0.20 7 1 -0.21 -0.02 -0.01 0.13 0.00 0.00 0.23 -0.12 0.21 8 1 -0.21 -0.02 0.01 0.13 0.00 -0.00 -0.23 0.12 0.21 9 1 -0.20 -0.07 0.00 0.09 0.08 0.00 -0.00 0.00 0.47 10 6 -0.02 0.09 -0.02 -0.02 -0.02 0.00 0.09 -0.10 -0.03 11 1 0.22 0.19 -0.18 0.29 0.11 -0.19 0.17 -0.07 0.09 12 1 -0.00 -0.16 0.11 -0.00 -0.36 0.20 0.10 -0.17 -0.12 13 1 -0.26 0.28 0.01 -0.35 0.19 0.01 0.14 -0.15 -0.05 14 6 -0.02 0.09 0.02 -0.02 -0.02 -0.00 -0.09 0.10 -0.03 15 1 0.22 0.19 0.18 0.29 0.11 0.19 -0.17 0.07 0.09 16 1 -0.26 0.28 -0.01 -0.35 0.19 -0.01 -0.14 0.15 -0.05 17 1 -0.00 -0.16 -0.11 -0.00 -0.36 -0.20 -0.10 0.17 -0.12 18 1 0.06 -0.05 -0.00 -0.01 -0.03 0.00 -0.09 -0.04 -0.20 19 1 0.06 -0.05 0.00 -0.01 -0.03 -0.00 0.09 0.04 -0.20 10 11 12 A' A' A" Frequencies -- 345.2181 368.5347 408.0809 Red. masses -- 1.2763 2.1404 1.8488 Frc consts -- 0.0896 0.1713 0.1814 IR Inten -- 203.4591 10.3848 3.0932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 0.08 0.04 0.00 -0.00 -0.00 -0.11 2 8 -0.03 -0.11 -0.00 0.04 -0.00 -0.00 0.00 0.00 -0.04 3 1 0.25 0.64 0.02 -0.04 -0.22 -0.01 0.17 -0.30 0.15 4 1 0.25 0.64 -0.02 -0.04 -0.22 0.01 -0.17 0.30 0.15 5 6 -0.01 0.01 0.00 0.02 0.13 0.00 -0.00 0.00 0.13 6 6 0.02 0.05 -0.00 -0.03 0.10 -0.00 0.00 0.00 -0.06 7 1 0.02 0.05 0.00 -0.01 0.10 -0.00 -0.03 0.11 -0.12 8 1 0.02 0.05 -0.00 -0.01 0.10 0.00 0.03 -0.11 -0.12 9 1 0.02 0.05 0.00 -0.04 0.13 -0.00 0.00 0.00 -0.11 10 6 0.00 -0.03 0.02 -0.04 -0.09 0.15 0.08 0.10 0.07 11 1 0.01 -0.03 0.07 -0.01 -0.09 0.36 0.07 0.11 -0.02 12 1 0.00 -0.03 0.02 -0.04 -0.15 0.30 0.08 0.12 -0.06 13 1 0.01 -0.07 -0.00 -0.17 -0.30 -0.02 0.18 0.20 0.16 14 6 0.00 -0.03 -0.02 -0.04 -0.09 -0.15 -0.08 -0.10 0.07 15 1 0.01 -0.03 -0.07 -0.01 -0.09 -0.36 -0.07 -0.11 -0.02 16 1 0.01 -0.07 0.00 -0.17 -0.30 0.02 -0.18 -0.20 0.16 17 1 0.00 -0.03 -0.02 -0.04 -0.15 -0.30 -0.08 -0.12 -0.06 18 1 -0.03 0.04 -0.00 0.09 0.04 0.00 -0.19 -0.19 -0.28 19 1 -0.03 0.04 0.00 0.09 0.04 -0.00 0.19 0.19 -0.28 13 14 15 A' A" A' Frequencies -- 434.5255 458.8666 596.2796 Red. masses -- 2.3130 1.1999 4.3428 Frc consts -- 0.2573 0.1489 0.9097 IR Inten -- 6.5474 27.2090 5.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.00 0.00 0.00 -0.08 0.09 -0.13 -0.00 2 8 -0.03 -0.01 -0.00 -0.00 -0.00 0.07 -0.03 0.03 0.00 3 1 0.01 0.08 0.01 -0.29 0.52 -0.26 -0.03 0.03 -0.00 4 1 0.01 0.08 -0.01 0.29 -0.52 -0.26 -0.03 0.03 0.00 5 6 0.19 -0.08 -0.00 0.00 -0.00 0.03 0.20 -0.24 0.00 6 6 0.02 -0.16 0.00 0.00 -0.00 0.00 -0.18 0.37 0.00 7 1 -0.12 -0.11 0.00 0.03 0.01 -0.02 -0.23 0.34 0.02 8 1 -0.12 -0.11 -0.00 -0.03 -0.01 -0.02 -0.23 0.34 -0.02 9 1 0.06 -0.39 -0.00 0.00 -0.00 0.03 -0.06 -0.19 0.00 10 6 -0.07 0.04 0.05 0.03 0.02 0.01 -0.00 -0.04 -0.04 11 1 -0.25 -0.02 -0.12 0.03 0.03 -0.01 -0.14 -0.09 -0.27 12 1 -0.09 0.21 0.32 0.03 0.02 -0.03 -0.01 0.09 0.10 13 1 -0.22 0.07 0.01 0.05 0.05 0.04 -0.06 0.07 0.00 14 6 -0.07 0.04 -0.05 -0.03 -0.02 0.01 -0.00 -0.04 0.04 15 1 -0.25 -0.02 0.12 -0.03 -0.03 -0.01 -0.14 -0.09 0.27 16 1 -0.22 0.07 -0.01 -0.05 -0.05 0.04 -0.06 0.07 -0.00 17 1 -0.09 0.21 -0.32 -0.03 -0.02 -0.03 -0.01 0.09 -0.10 18 1 0.05 0.20 -0.00 -0.08 -0.14 -0.18 0.09 -0.14 -0.00 19 1 0.05 0.20 0.00 0.08 0.14 -0.18 0.09 -0.14 0.00 16 17 18 A' A" A' Frequencies -- 770.1635 840.9526 912.4278 Red. masses -- 2.9471 1.1238 1.2290 Frc consts -- 1.0299 0.4682 0.6029 IR Inten -- 21.1272 0.5106 20.6091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.13 -0.00 0.00 0.00 -0.08 -0.02 0.01 0.00 2 8 -0.01 0.02 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 3 1 -0.00 0.03 0.00 -0.01 0.04 -0.00 -0.00 -0.02 -0.00 4 1 -0.00 0.03 -0.00 0.01 -0.04 -0.00 -0.00 -0.02 0.00 5 6 -0.01 -0.09 0.00 -0.00 0.00 -0.02 0.00 -0.06 0.00 6 6 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.08 -0.01 0.00 7 1 -0.14 0.01 0.03 -0.05 0.02 -0.01 0.33 -0.11 -0.05 8 1 -0.14 0.01 -0.03 0.05 -0.02 -0.01 0.33 -0.11 0.05 9 1 0.09 -0.40 0.00 0.00 -0.00 -0.07 -0.21 0.68 -0.00 10 6 0.07 0.11 0.21 0.01 0.03 0.03 0.04 -0.01 0.05 11 1 0.11 0.12 0.21 0.09 0.05 0.13 -0.09 -0.04 -0.15 12 1 0.08 0.07 0.15 0.01 -0.04 -0.02 0.03 0.13 0.11 13 1 0.15 0.15 0.27 0.05 -0.03 0.02 -0.00 0.13 0.12 14 6 0.07 0.11 -0.21 -0.01 -0.03 0.03 0.04 -0.01 -0.05 15 1 0.11 0.12 -0.21 -0.09 -0.05 0.13 -0.09 -0.04 0.15 16 1 0.15 0.15 -0.27 -0.05 0.03 0.02 -0.00 0.13 -0.12 17 1 0.08 0.07 -0.15 -0.01 0.04 -0.02 0.03 0.13 -0.11 18 1 -0.13 -0.26 -0.02 -0.17 0.65 0.06 -0.07 0.11 0.01 19 1 -0.13 -0.26 0.02 0.17 -0.65 0.06 -0.07 0.11 -0.01 19 20 21 A" A" A" Frequencies -- 949.9137 969.8876 986.8431 Red. masses -- 1.6266 1.2162 1.1880 Frc consts -- 0.8648 0.6740 0.6817 IR Inten -- 1.2727 0.1038 0.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 -0.00 -0.01 -0.00 0.00 -0.07 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 5 6 0.00 0.00 0.13 -0.00 0.00 -0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 -0.00 0.03 7 1 -0.16 0.37 -0.10 -0.12 0.35 -0.10 -0.03 0.13 -0.04 8 1 0.16 -0.37 -0.10 0.12 -0.35 -0.10 0.03 -0.13 -0.04 9 1 0.00 -0.00 -0.16 0.00 -0.00 -0.16 0.00 -0.00 -0.06 10 6 -0.05 -0.08 -0.08 -0.01 0.07 -0.02 -0.06 -0.02 0.03 11 1 -0.02 -0.06 -0.18 0.10 0.09 0.37 0.14 0.06 -0.05 12 1 -0.05 -0.05 -0.20 0.01 -0.16 0.06 -0.05 -0.11 -0.36 13 1 0.03 0.03 0.02 -0.04 -0.25 -0.22 0.21 0.13 0.22 14 6 0.05 0.08 -0.08 0.01 -0.07 -0.02 0.06 0.02 0.03 15 1 0.02 0.06 -0.18 -0.10 -0.09 0.37 -0.14 -0.06 -0.05 16 1 -0.03 -0.03 0.02 0.04 0.25 -0.22 -0.21 -0.13 0.22 17 1 0.05 0.05 -0.20 -0.01 0.16 0.06 0.05 0.11 -0.36 18 1 -0.42 0.06 -0.13 0.09 -0.14 -0.01 0.41 -0.01 0.13 19 1 0.42 -0.06 -0.13 -0.09 0.14 -0.01 -0.41 0.01 0.13 22 23 24 A' A" A' Frequencies -- 1057.4686 1070.5869 1130.2430 Red. masses -- 1.4701 1.3563 1.5909 Frc consts -- 0.9685 0.9159 1.1974 IR Inten -- 12.2921 0.0366 5.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.00 -0.00 -0.00 -0.08 -0.01 0.02 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 5 6 -0.03 -0.04 -0.00 0.00 0.00 -0.03 -0.09 0.13 -0.00 6 6 0.01 0.01 0.00 -0.00 -0.00 0.09 0.06 0.01 -0.00 7 1 -0.05 0.03 0.01 -0.10 0.33 -0.09 -0.20 0.08 0.03 8 1 -0.05 0.03 -0.01 0.10 -0.33 -0.09 -0.20 0.08 -0.03 9 1 0.02 -0.04 -0.00 -0.00 0.00 -0.14 0.08 -0.15 0.00 10 6 -0.08 -0.03 0.07 0.08 -0.04 0.01 0.05 -0.10 0.03 11 1 0.15 0.07 -0.08 -0.20 -0.13 -0.24 -0.18 -0.16 -0.39 12 1 -0.06 -0.12 -0.39 0.06 0.23 0.27 0.02 0.27 0.06 13 1 0.25 0.19 0.32 -0.13 0.09 0.01 -0.08 0.25 0.18 14 6 -0.08 -0.03 -0.07 -0.08 0.04 0.01 0.05 -0.10 -0.03 15 1 0.15 0.07 0.08 0.20 0.13 -0.24 -0.18 -0.16 0.39 16 1 0.25 0.19 -0.32 0.13 -0.09 0.01 -0.08 0.25 -0.18 17 1 -0.06 -0.12 0.39 -0.06 -0.23 0.27 0.02 0.27 -0.06 18 1 0.03 0.25 0.03 0.24 0.10 0.07 0.07 -0.13 -0.01 19 1 0.03 0.25 -0.03 -0.24 -0.10 0.07 0.07 -0.13 0.01 25 26 27 A' A" A' Frequencies -- 1172.0624 1295.2531 1337.3139 Red. masses -- 1.2250 2.8715 1.1904 Frc consts -- 0.9915 2.8383 1.2543 IR Inten -- 4.1787 1.0253 0.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.00 -0.00 -0.00 -0.11 0.03 0.01 -0.00 2 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.02 -0.03 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 4 1 -0.02 -0.03 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 5 6 -0.04 0.01 -0.00 0.00 0.00 0.36 -0.03 -0.07 0.00 6 6 0.03 0.02 0.00 -0.00 0.00 -0.05 0.06 -0.07 -0.00 7 1 -0.08 0.04 0.02 0.08 -0.20 0.05 -0.44 0.34 -0.09 8 1 -0.08 0.04 -0.02 -0.08 0.20 0.05 -0.44 0.34 0.09 9 1 0.06 -0.11 0.00 0.00 -0.00 0.09 -0.08 0.55 -0.00 10 6 0.03 0.01 -0.01 0.01 0.01 -0.10 0.01 0.02 -0.01 11 1 -0.07 -0.03 0.00 -0.16 -0.07 0.03 -0.00 0.01 0.09 12 1 0.03 0.04 0.11 0.01 -0.14 0.03 0.01 -0.01 0.09 13 1 -0.07 -0.02 -0.06 -0.15 -0.18 -0.27 0.02 0.01 -0.01 14 6 0.03 0.01 0.01 -0.01 -0.01 -0.10 0.01 0.02 0.01 15 1 -0.07 -0.03 -0.00 0.16 0.07 0.03 -0.00 0.01 -0.09 16 1 -0.07 -0.02 0.06 0.15 0.18 -0.27 0.02 0.01 0.01 17 1 0.03 0.04 -0.11 -0.01 0.14 0.03 0.01 -0.01 -0.09 18 1 -0.37 0.55 0.04 0.38 0.14 0.14 0.06 -0.02 0.00 19 1 -0.37 0.55 -0.04 -0.38 -0.14 0.14 0.06 -0.02 -0.00 28 29 30 A' A" A' Frequencies -- 1396.3754 1420.0162 1433.7852 Red. masses -- 1.6277 1.2284 1.2027 Frc consts -- 1.8699 1.4594 1.4567 IR Inten -- 1.2376 13.4948 8.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.18 0.11 -0.00 0.00 0.00 0.02 0.01 0.01 -0.00 6 6 -0.00 -0.05 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 7 1 0.01 0.24 -0.17 -0.04 -0.00 0.01 0.09 0.05 -0.06 8 1 0.01 0.24 0.17 0.04 0.00 0.01 0.09 0.05 0.06 9 1 -0.04 0.14 -0.00 -0.00 0.00 0.07 0.01 -0.10 0.00 10 6 -0.05 -0.04 0.00 -0.02 -0.05 -0.08 -0.03 -0.05 -0.07 11 1 0.18 0.06 -0.12 0.19 0.03 0.38 0.23 0.04 0.34 12 1 -0.04 0.10 -0.12 -0.04 0.22 0.32 -0.04 0.25 0.29 13 1 0.07 -0.03 0.03 0.13 0.31 0.20 0.13 0.28 0.20 14 6 -0.05 -0.04 -0.00 0.02 0.05 -0.08 -0.03 -0.05 0.07 15 1 0.18 0.06 0.12 -0.19 -0.03 0.38 0.23 0.04 -0.34 16 1 0.07 -0.03 -0.03 -0.13 -0.31 0.20 0.13 0.28 -0.20 17 1 -0.04 0.10 0.12 0.04 -0.22 0.32 -0.04 0.25 -0.29 18 1 -0.46 -0.15 -0.23 0.04 -0.00 0.01 0.09 0.07 0.08 19 1 -0.46 -0.15 0.23 -0.04 0.00 0.01 0.09 0.07 -0.08 31 32 33 A" A' A" Frequencies -- 1449.2343 1472.1466 1481.0529 Red. masses -- 1.0451 1.0813 1.0428 Frc consts -- 1.2932 1.3807 1.3477 IR Inten -- 8.8242 0.1281 0.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.01 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.01 6 6 0.00 -0.00 -0.05 -0.03 -0.04 0.00 0.00 -0.00 -0.01 7 1 -0.49 0.06 0.07 0.25 0.35 -0.31 -0.05 0.01 0.01 8 1 0.49 -0.06 0.07 0.25 0.35 0.31 0.05 -0.01 0.01 9 1 -0.00 0.00 0.67 0.02 -0.25 -0.00 -0.00 0.00 0.08 10 6 0.00 -0.00 0.01 0.03 0.01 0.00 -0.04 0.02 -0.01 11 1 0.04 0.01 -0.02 -0.22 -0.10 0.16 0.12 0.08 -0.30 12 1 0.00 0.07 -0.08 0.03 -0.13 -0.15 -0.02 -0.07 0.36 13 1 -0.08 -0.03 -0.04 -0.18 0.16 0.03 0.43 -0.25 -0.00 14 6 -0.00 0.00 0.01 0.03 0.01 -0.00 0.04 -0.02 -0.01 15 1 -0.04 -0.01 -0.02 -0.22 -0.10 -0.16 -0.12 -0.08 -0.30 16 1 0.08 0.03 -0.04 -0.18 0.16 -0.03 -0.43 0.25 -0.00 17 1 -0.00 -0.07 -0.08 0.03 -0.13 0.15 0.02 0.07 0.36 18 1 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.00 19 1 -0.02 0.01 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1491.0698 1500.3217 1508.3040 Red. masses -- 1.0445 1.0872 1.0657 Frc consts -- 1.3682 1.4418 1.4285 IR Inten -- 9.4948 18.7444 22.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.06 0.03 -0.00 -0.03 -0.02 0.00 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.03 0.00 -0.03 0.00 -0.00 -0.03 0.00 6 6 0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 -0.01 0.00 7 1 0.09 -0.02 -0.01 -0.12 -0.23 0.19 0.02 0.08 -0.06 8 1 -0.09 0.02 -0.01 -0.12 -0.23 -0.19 0.02 0.08 0.06 9 1 -0.00 0.00 -0.11 -0.01 0.13 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.03 0.02 0.02 -0.01 -0.01 0.01 -0.02 0.03 11 1 0.40 0.15 -0.09 -0.04 -0.05 0.30 0.27 0.10 -0.00 12 1 -0.04 0.44 -0.10 0.01 0.08 -0.20 -0.01 0.37 -0.26 13 1 -0.15 -0.20 -0.15 -0.29 0.23 0.02 -0.31 -0.12 -0.16 14 6 0.01 0.03 0.02 0.02 -0.01 0.01 0.01 -0.02 -0.03 15 1 -0.40 -0.15 -0.09 -0.04 -0.05 -0.30 0.27 0.10 0.00 16 1 0.15 0.20 -0.15 -0.29 0.23 -0.02 -0.31 -0.12 0.16 17 1 0.04 -0.44 -0.10 0.01 0.08 0.20 -0.01 0.37 0.26 18 1 0.02 -0.00 0.01 -0.23 -0.13 -0.19 0.18 0.10 0.15 19 1 -0.02 0.00 0.01 -0.23 -0.13 0.19 0.18 0.10 -0.15 37 38 39 A' A' A" Frequencies -- 1553.1959 1642.5264 3043.2915 Red. masses -- 1.7033 1.0879 1.0347 Frc consts -- 2.4210 1.7292 5.6462 IR Inten -- 30.0203 61.9857 4.5566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 2 8 0.01 -0.00 -0.00 -0.07 0.03 -0.00 0.00 -0.00 0.00 3 1 -0.03 0.02 -0.03 0.53 -0.20 0.42 -0.00 -0.00 -0.00 4 1 -0.03 0.02 0.03 0.53 -0.20 -0.42 0.00 0.00 -0.00 5 6 0.17 0.09 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.13 -0.07 0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.13 -0.07 -0.07 -0.01 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.03 0.21 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.03 11 1 -0.24 -0.10 0.12 -0.01 -0.00 0.00 -0.15 0.38 0.01 12 1 0.01 -0.23 -0.22 0.00 -0.01 -0.01 0.37 0.02 -0.00 13 1 -0.08 0.20 0.10 -0.01 0.01 0.00 -0.13 -0.22 0.35 14 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.03 15 1 -0.24 -0.10 -0.12 -0.01 -0.00 -0.00 0.15 -0.38 0.01 16 1 -0.08 0.20 -0.10 -0.01 0.01 -0.00 0.13 0.22 0.35 17 1 0.01 -0.23 0.22 0.00 -0.01 0.01 -0.37 -0.02 -0.00 18 1 0.25 0.17 0.29 -0.00 0.03 0.01 -0.00 -0.00 -0.00 19 1 0.25 0.17 -0.29 -0.00 0.03 -0.01 0.00 0.00 -0.00 40 41 42 A' A' A" Frequencies -- 3046.9236 3053.0643 3112.5028 Red. masses -- 1.0357 1.0335 1.1031 Frc consts -- 5.6652 5.6758 6.2964 IR Inten -- 0.1453 9.1531 4.5432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.04 0.02 -0.00 0.00 0.00 -0.00 7 1 0.01 0.01 0.02 -0.12 -0.23 -0.38 0.00 0.00 0.01 8 1 0.01 0.01 -0.02 -0.12 -0.23 0.38 -0.00 -0.00 0.01 9 1 -0.04 -0.01 -0.00 0.74 0.16 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 -0.06 0.03 11 1 -0.15 0.38 0.01 -0.01 0.02 0.00 -0.20 0.49 0.03 12 1 0.36 0.02 -0.00 0.02 0.00 0.00 -0.04 -0.02 0.01 13 1 -0.14 -0.23 0.36 -0.01 -0.01 0.02 0.14 0.22 -0.37 14 6 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.06 0.03 15 1 -0.15 0.38 -0.01 -0.01 0.02 -0.00 0.20 -0.49 0.03 16 1 -0.14 -0.23 -0.36 -0.01 -0.01 -0.02 -0.14 -0.22 -0.37 17 1 0.36 0.02 0.00 0.02 0.00 -0.00 0.04 0.02 0.01 18 1 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.00 -0.00 0.00 19 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 43 44 45 A' A" A' Frequencies -- 3114.7207 3118.9258 3122.3748 Red. masses -- 1.1030 1.1035 1.1029 Frc consts -- 6.3044 6.3247 6.3351 IR Inten -- 4.4234 1.2716 7.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 8 1 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 9 1 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 10 6 0.00 -0.06 0.03 -0.06 0.00 0.02 -0.06 0.01 0.02 11 1 -0.19 0.47 0.03 0.07 -0.20 -0.00 0.09 -0.25 -0.01 12 1 0.03 -0.01 0.01 0.60 0.03 0.01 0.60 0.04 0.01 13 1 0.15 0.24 -0.39 0.08 0.16 -0.25 0.06 0.13 -0.20 14 6 0.00 -0.06 -0.03 0.06 -0.00 0.02 -0.06 0.01 -0.02 15 1 -0.19 0.47 -0.03 -0.07 0.20 -0.00 0.09 -0.25 0.01 16 1 0.15 0.24 0.39 -0.08 -0.16 -0.25 0.06 0.13 0.20 17 1 0.03 -0.01 -0.01 -0.60 -0.03 0.01 0.60 0.04 -0.01 18 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 46 47 48 A' A' A" Frequencies -- 3134.3235 3157.8131 3177.2818 Red. masses -- 1.0969 1.0562 1.1098 Frc consts -- 6.3493 6.2055 6.6010 IR Inten -- 17.5012 0.5818 0.1057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 0.04 -0.00 0.00 0.00 0.01 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.07 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 -0.10 7 1 0.12 0.26 0.45 -0.02 -0.04 -0.07 0.18 0.35 0.58 8 1 0.12 0.26 -0.45 -0.02 -0.04 0.07 -0.18 -0.35 0.58 9 1 0.62 0.11 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.03 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 16 1 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 17 1 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.04 -0.03 0.08 -0.29 -0.20 0.60 0.02 0.01 -0.04 19 1 -0.04 -0.03 -0.08 -0.29 -0.20 -0.60 -0.02 -0.01 -0.04 49 50 51 A" A' A" Frequencies -- 3263.6128 3769.9519 3864.2427 Red. masses -- 1.1226 1.0441 1.0838 Frc consts -- 7.0448 8.7431 9.5352 IR Inten -- 2.1140 110.9095 133.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 0.00 0.00 0.05 -0.02 -0.00 -0.00 0.00 -0.07 3 1 -0.00 0.00 -0.00 -0.37 0.12 0.59 -0.40 0.13 0.56 4 1 0.00 -0.00 -0.00 -0.37 0.12 -0.59 0.40 -0.13 0.56 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.01 0.02 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.01 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.30 -0.21 0.60 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 0.30 0.21 0.60 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 Molecular mass: 89.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 456.048578 863.368565 887.305384 X 0.892911 0.450232 0.000000 Y -0.450232 0.892911 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18992 0.10032 0.09761 Rotational constants (GHZ): 3.95734 2.09035 2.03396 1 imaginary frequencies ignored. Zero-point vibrational energy 447752.8 (Joules/Mol) 107.01548 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.87 114.09 184.94 188.84 319.29 (Kelvin) 345.18 362.99 449.57 496.69 530.24 587.14 625.19 660.21 857.91 1108.09 1209.94 1312.78 1366.71 1395.45 1419.85 1521.46 1540.34 1626.17 1686.34 1863.58 1924.10 2009.07 2043.09 2062.90 2085.12 2118.09 2130.90 2145.32 2158.63 2170.11 2234.70 2363.23 4378.62 4383.84 4392.68 4478.20 4481.39 4487.44 4492.40 4509.59 4543.39 4571.40 4695.61 5424.12 5559.78 Zero-point correction= 0.170540 (Hartree/Particle) Thermal correction to Energy= 0.180448 Thermal correction to Enthalpy= 0.181392 Thermal correction to Gibbs Free Energy= 0.136570 Sum of electronic and zero-point Energies= -273.203885 Sum of electronic and thermal Energies= -273.193977 Sum of electronic and thermal Enthalpies= -273.193033 Sum of electronic and thermal Free Energies= -273.237855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.233 34.370 94.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.374 Rotational 0.889 2.981 27.349 Vibrational 111.456 28.408 27.614 Vibration 1 0.597 1.973 4.422 Vibration 2 0.600 1.963 3.908 Vibration 3 0.611 1.925 2.968 Vibration 4 0.612 1.922 2.928 Vibration 5 0.648 1.808 1.943 Vibration 6 0.657 1.779 1.804 Vibration 7 0.664 1.759 1.714 Vibration 8 0.701 1.650 1.349 Vibration 9 0.724 1.585 1.188 Vibration 10 0.741 1.537 1.086 Vibration 11 0.773 1.453 0.933 Vibration 12 0.795 1.395 0.844 Vibration 13 0.817 1.341 0.769 Vibration 14 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.152080D-62 -62.817928 -144.643625 Total V=0 0.421668D+16 15.624971 35.977825 Vib (Bot) 0.217440D-75 -75.662660 -174.219713 Vib (Bot) 1 0.338086D+01 0.529028 1.218131 Vib (Bot) 2 0.259743D+01 0.414544 0.954524 Vib (Bot) 3 0.158662D+01 0.200474 0.461609 Vib (Bot) 4 0.155277D+01 0.191108 0.440043 Vib (Bot) 5 0.890617D+00 -0.050309 -0.115841 Vib (Bot) 6 0.817338D+00 -0.087598 -0.201702 Vib (Bot) 7 0.772745D+00 -0.111964 -0.257806 Vib (Bot) 8 0.604297D+00 -0.218749 -0.503689 Vib (Bot) 9 0.536094D+00 -0.270759 -0.623447 Vib (Bot) 10 0.494501D+00 -0.305833 -0.704207 Vib (Bot) 11 0.434168D+00 -0.362342 -0.834324 Vib (Bot) 12 0.399566D+00 -0.398411 -0.917376 Vib (Bot) 13 0.371017D+00 -0.430607 -0.991508 Vib (Bot) 14 0.251376D+00 -0.599676 -1.380804 Vib (V=0) 0.602891D+03 2.780239 6.401737 Vib (V=0) 1 0.391764D+01 0.593024 1.365489 Vib (V=0) 2 0.314512D+01 0.497637 1.145852 Vib (V=0) 3 0.216354D+01 0.335166 0.771747 Vib (V=0) 4 0.213129D+01 0.328642 0.756727 Vib (V=0) 5 0.152137D+01 0.182235 0.419612 Vib (V=0) 6 0.145815D+01 0.163801 0.377165 Vib (V=0) 7 0.142040D+01 0.152410 0.350938 Vib (V=0) 8 0.128433D+01 0.108677 0.250238 Vib (V=0) 9 0.123307D+01 0.090989 0.209510 Vib (V=0) 10 0.120323D+01 0.080348 0.185009 Vib (V=0) 11 0.116219D+01 0.065279 0.150310 Vib (V=0) 12 0.114004D+01 0.056921 0.131065 Vib (V=0) 13 0.112262D+01 0.050232 0.115664 Vib (V=0) 14 0.105963D+01 0.025156 0.057923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330557D+08 7.519246 17.313703 Rotational 0.211585D+06 5.325486 12.262384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023943 0.000059283 -0.000008700 2 8 0.000018802 0.000046555 0.000095008 3 1 0.000028484 -0.000037127 -0.000045691 4 1 -0.000046278 -0.000006932 -0.000045691 5 6 -0.000005245 -0.000012986 0.000025658 6 6 -0.000026336 -0.000065208 0.000007556 7 1 0.000073266 0.000025928 -0.000012247 8 1 -0.000034710 0.000069537 -0.000012247 9 1 -0.000010490 -0.000025972 0.000008701 10 6 0.000017627 0.000014143 -0.000009034 11 1 -0.000000204 -0.000006215 0.000001089 12 1 -0.000000586 0.000001953 -0.000001683 13 1 0.000005044 -0.000001933 0.000002734 14 6 -0.000002861 0.000022417 -0.000009034 15 1 -0.000004170 -0.000004613 0.000001089 16 1 -0.000004972 0.000002112 0.000002734 17 1 0.000001778 0.000000998 -0.000001683 18 1 -0.000154808 0.000014871 0.000000721 19 1 0.000121716 -0.000096809 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154808 RMS 0.000040412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150145 RMS 0.000028053 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00952 0.00016 0.00026 0.00226 0.00280 Eigenvalues --- 0.00438 0.01191 0.02171 0.02199 0.02601 Eigenvalues --- 0.03324 0.04010 0.04346 0.04393 0.04564 Eigenvalues --- 0.04687 0.04739 0.04973 0.06257 0.06259 Eigenvalues --- 0.06818 0.07239 0.08284 0.09088 0.09656 Eigenvalues --- 0.10752 0.12275 0.12686 0.14037 0.14065 Eigenvalues --- 0.14979 0.15238 0.16504 0.17058 0.20034 Eigenvalues --- 0.28517 0.30116 0.33596 0.33691 0.33725 Eigenvalues --- 0.33732 0.33850 0.34544 0.34614 0.34779 Eigenvalues --- 0.35204 0.36291 0.36375 0.42657 0.52227 Eigenvalues --- 0.52699 Eigenvectors required to have negative eigenvalues: R1 D15 D11 A10 R7 1 0.61309 0.23407 -0.23407 -0.23063 0.20909 D35 D27 A18 D34 D25 1 -0.17336 0.17336 -0.16984 -0.15186 0.15186 Angle between quadratic step and forces= 60.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045570 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24232 0.00000 0.00000 -0.00013 -0.00013 4.24219 R2 2.66169 -0.00002 0.00000 -0.00007 -0.00007 2.66162 R3 2.04564 -0.00015 0.00000 -0.00041 -0.00041 2.04523 R4 2.04564 -0.00015 0.00000 -0.00041 -0.00041 2.04523 R5 1.82722 0.00000 0.00000 -0.00003 -0.00003 1.82719 R6 1.82722 0.00000 0.00000 -0.00003 -0.00003 1.82719 R7 3.19126 0.00001 0.00000 0.00013 0.00013 3.19140 R8 2.87311 0.00001 0.00000 0.00001 0.00001 2.87311 R9 2.87311 0.00001 0.00000 0.00001 0.00001 2.87311 R10 2.05371 -0.00002 0.00000 -0.00004 -0.00004 2.05368 R11 2.05371 -0.00002 0.00000 -0.00004 -0.00004 2.05368 R12 2.06278 0.00002 0.00000 0.00001 0.00001 2.06279 R13 2.06229 0.00000 0.00000 0.00001 0.00001 2.06231 R14 2.06026 -0.00000 0.00000 0.00000 0.00000 2.06027 R15 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R16 2.06229 0.00000 0.00000 0.00001 0.00001 2.06231 R17 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R18 2.06026 -0.00000 0.00000 0.00000 0.00000 2.06027 A1 1.85078 0.00002 0.00000 0.00035 0.00035 1.85113 A2 1.53233 -0.00001 0.00000 -0.00016 -0.00016 1.53217 A3 1.53233 -0.00001 0.00000 -0.00016 -0.00016 1.53217 A4 2.10727 0.00002 0.00000 0.00023 0.00023 2.10750 A5 2.10727 0.00002 0.00000 0.00023 0.00023 2.10750 A6 2.04278 -0.00003 0.00000 -0.00048 -0.00048 2.04230 A7 2.10497 -0.00004 0.00000 -0.00045 -0.00045 2.10452 A8 2.10497 -0.00004 0.00000 -0.00045 -0.00045 2.10452 A9 1.84814 0.00007 0.00000 0.00076 0.00076 1.84889 A10 1.44920 0.00001 0.00000 0.00003 0.00003 1.44923 A11 2.05210 -0.00001 0.00000 -0.00002 -0.00002 2.05207 A12 2.05210 -0.00001 0.00000 -0.00002 -0.00002 2.05207 A13 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90342 A14 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90342 A15 2.00737 0.00002 0.00000 0.00021 0.00021 2.00757 A16 2.00306 0.00004 0.00000 0.00022 0.00022 2.00328 A17 2.00306 0.00004 0.00000 0.00022 0.00022 2.00328 A18 1.68107 -0.00003 0.00000 -0.00002 -0.00002 1.68105 A19 1.95976 -0.00008 0.00000 -0.00097 -0.00097 1.95879 A20 1.89540 0.00002 0.00000 0.00039 0.00039 1.89579 A21 1.89540 0.00002 0.00000 0.00039 0.00039 1.89579 A22 1.90250 0.00001 0.00000 0.00005 0.00005 1.90255 A23 1.93132 -0.00001 0.00000 -0.00002 -0.00002 1.93130 A24 1.96024 0.00001 0.00000 0.00001 0.00001 1.96025 A25 1.88256 -0.00000 0.00000 -0.00005 -0.00005 1.88251 A26 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A27 1.89342 -0.00000 0.00000 0.00001 0.00001 1.89342 A28 1.90250 0.00001 0.00000 0.00005 0.00005 1.90255 A29 1.96024 0.00001 0.00000 0.00001 0.00001 1.96025 A30 1.93132 -0.00001 0.00000 -0.00002 -0.00002 1.93130 A31 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A32 1.88256 -0.00000 0.00000 -0.00005 -0.00005 1.88251 A33 1.89342 -0.00000 0.00000 0.00001 0.00001 1.89342 D1 1.95464 -0.00001 0.00000 -0.00004 -0.00004 1.95459 D2 -1.95464 0.00001 0.00000 0.00004 0.00004 -1.95459 D3 -0.16436 -0.00002 0.00000 -0.00028 -0.00028 -0.16463 D4 2.20956 -0.00001 0.00000 -0.00019 -0.00019 2.20937 D5 -2.20956 0.00001 0.00000 0.00019 0.00019 -2.20937 D6 0.16436 0.00002 0.00000 0.00028 0.00028 0.16463 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.25827 -0.00001 0.00000 -0.00017 -0.00017 -1.25843 D9 1.25827 0.00001 0.00000 0.00017 0.00017 1.25843 D10 -1.44604 0.00000 0.00000 0.00010 0.00010 -1.44594 D11 0.43729 -0.00000 0.00000 -0.00006 -0.00006 0.43723 D12 2.95382 0.00001 0.00000 0.00027 0.00027 2.95409 D13 1.44604 -0.00000 0.00000 -0.00010 -0.00010 1.44594 D14 -2.95382 -0.00001 0.00000 -0.00027 -0.00027 -2.95409 D15 -0.43729 0.00000 0.00000 0.00006 0.00006 -0.43723 D16 -1.15439 0.00002 0.00000 0.00051 0.00051 -1.15389 D17 1.15439 -0.00002 0.00000 -0.00051 -0.00051 1.15389 D18 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D19 3.08987 0.00002 0.00000 0.00053 0.00053 3.09040 D20 -0.88453 -0.00001 0.00000 -0.00049 -0.00049 -0.88501 D21 1.10267 0.00001 0.00000 0.00002 0.00002 1.10269 D22 0.88453 0.00001 0.00000 0.00049 0.00049 0.88501 D23 -3.08987 -0.00002 0.00000 -0.00053 -0.00053 -3.09040 D24 -1.10267 -0.00001 0.00000 -0.00002 -0.00002 -1.10269 D25 1.43430 0.00000 0.00000 0.00072 0.00072 1.43502 D26 -2.78136 0.00000 0.00000 0.00069 0.00069 -2.78067 D27 -0.66256 0.00000 0.00000 0.00069 0.00069 -0.66188 D28 3.04083 0.00000 0.00000 0.00066 0.00066 3.04150 D29 -1.17482 0.00000 0.00000 0.00062 0.00062 -1.17420 D30 0.94397 0.00000 0.00000 0.00063 0.00063 0.94460 D31 -1.09792 0.00000 0.00000 0.00048 0.00048 -1.09745 D32 0.96960 -0.00000 0.00000 0.00044 0.00044 0.97005 D33 3.08840 -0.00000 0.00000 0.00044 0.00044 3.08884 D34 -1.43430 -0.00000 0.00000 -0.00072 -0.00072 -1.43502 D35 0.66256 -0.00000 0.00000 -0.00069 -0.00069 0.66188 D36 2.78136 -0.00000 0.00000 -0.00069 -0.00069 2.78067 D37 -3.04083 -0.00000 0.00000 -0.00066 -0.00066 -3.04150 D38 -0.94397 -0.00000 0.00000 -0.00063 -0.00063 -0.94460 D39 1.17482 -0.00000 0.00000 -0.00062 -0.00062 1.17420 D40 1.09792 -0.00000 0.00000 -0.00048 -0.00048 1.09745 D41 -3.08840 0.00000 0.00000 -0.00044 -0.00044 -3.08884 D42 -0.96960 0.00000 0.00000 -0.00044 -0.00044 -0.97005 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.312452D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2449 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0825 -DE/DX = -0.0002 ! ! R4 R(1,19) 1.0825 -DE/DX = -0.0002 ! ! R5 R(2,3) 0.9669 -DE/DX = 0.0 ! ! R6 R(2,4) 0.9669 -DE/DX = 0.0 ! ! R7 R(5,6) 1.6887 -DE/DX = 0.0 ! ! R8 R(5,10) 1.5204 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5204 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0913 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0912 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0419 -DE/DX = 0.0 ! ! A2 A(2,1,18) 87.7963 -DE/DX = 0.0 ! ! A3 A(2,1,19) 87.7963 -DE/DX = 0.0 ! ! A4 A(5,1,18) 120.7378 -DE/DX = 0.0 ! ! A5 A(5,1,19) 120.7378 -DE/DX = 0.0 ! ! A6 A(18,1,19) 117.0427 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6059 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.6059 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.8904 -DE/DX = 0.0001 ! ! A10 A(1,5,6) 83.0333 -DE/DX = 0.0 ! ! A11 A(1,5,10) 117.5765 -DE/DX = 0.0 ! ! A12 A(1,5,14) 117.5765 -DE/DX = 0.0 ! ! A13 A(6,5,10) 109.0671 -DE/DX = 0.0 ! ! A14 A(6,5,14) 109.0671 -DE/DX = 0.0 ! ! A15 A(10,5,14) 115.0137 -DE/DX = 0.0 ! ! A16 A(5,6,7) 114.7669 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.7669 -DE/DX = 0.0 ! ! A18 A(5,6,9) 96.3182 -DE/DX = 0.0 ! ! A19 A(7,6,8) 112.2858 -DE/DX = -0.0001 ! ! A20 A(7,6,9) 108.5985 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.5985 -DE/DX = 0.0 ! ! A22 A(5,10,11) 109.005 -DE/DX = 0.0 ! ! A23 A(5,10,12) 110.6562 -DE/DX = 0.0 ! ! A24 A(5,10,13) 112.3133 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.8626 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.3954 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.4848 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.005 -DE/DX = 0.0 ! ! A29 A(5,14,16) 112.3133 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.6562 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.3954 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.8626 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.4848 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.9925 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -111.9925 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -9.4169 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 126.5982 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -126.5982 -DE/DX = 0.0 ! ! D6 D(19,1,2,4) 9.4169 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) -72.0934 -DE/DX = 0.0 ! ! D9 D(2,1,5,14) 72.0934 -DE/DX = 0.0 ! ! D10 D(18,1,5,6) -82.852 -DE/DX = 0.0 ! ! D11 D(18,1,5,10) 25.0547 -DE/DX = 0.0 ! ! D12 D(18,1,5,14) 169.2414 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) 82.852 -DE/DX = 0.0 ! ! D14 D(19,1,5,10) -169.2414 -DE/DX = 0.0 ! ! D15 D(19,1,5,14) -25.0547 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) -66.142 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) 66.142 -DE/DX = 0.0 ! ! D18 D(1,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,5,6,7) 177.0365 -DE/DX = 0.0 ! ! D20 D(10,5,6,8) -50.6796 -DE/DX = 0.0 ! ! D21 D(10,5,6,9) 63.1785 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 50.6796 -DE/DX = 0.0 ! ! D23 D(14,5,6,8) -177.0365 -DE/DX = 0.0 ! ! D24 D(14,5,6,9) -63.1785 -DE/DX = 0.0 ! ! D25 D(1,5,10,11) 82.1791 -DE/DX = 0.0 ! ! D26 D(1,5,10,12) -159.3602 -DE/DX = 0.0 ! ! D27 D(1,5,10,13) -37.9621 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 174.2269 -DE/DX = 0.0 ! ! D29 D(6,5,10,12) -67.3124 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 54.0857 -DE/DX = 0.0 ! ! D31 D(14,5,10,11) -62.9064 -DE/DX = 0.0 ! ! D32 D(14,5,10,12) 55.5542 -DE/DX = 0.0 ! ! D33 D(14,5,10,13) 176.9523 -DE/DX = 0.0 ! ! D34 D(1,5,14,15) -82.1791 -DE/DX = 0.0 ! ! D35 D(1,5,14,16) 37.9621 -DE/DX = 0.0 ! ! D36 D(1,5,14,17) 159.3602 -DE/DX = 0.0 ! ! D37 D(6,5,14,15) -174.2269 -DE/DX = 0.0 ! ! D38 D(6,5,14,16) -54.0857 -DE/DX = 0.0 ! ! D39 D(6,5,14,17) 67.3124 -DE/DX = 0.0 ! ! D40 D(10,5,14,15) 62.9064 -DE/DX = 0.0 ! ! D41 D(10,5,14,16) -176.9523 -DE/DX = 0.0 ! ! D42 D(10,5,14,17) -55.5542 -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 0.112227D+01 0.285254D+01 0.951504D+01 x 0.402839D+00 0.102392D+01 0.341541D+01 y 0.997440D+00 0.253524D+01 0.845665D+01 z 0.319894D+00 0.813091D+00 0.271218D+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 0.678572D+02 0.100554D+02 0.111881D+02 aniso 0.177204D+02 0.262590D+01 0.292170D+01 xx 0.615393D+02 0.911918D+01 0.101465D+02 yx 0.127137D+01 0.188398D+00 0.209621D+00 yy 0.641738D+02 0.950957D+01 0.105808D+02 zx 0.192046D+01 0.284583D+00 0.316641D+00 zy 0.475511D+01 0.704635D+00 0.784012D+00 zz 0.778586D+02 0.115374D+02 0.128371D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000003 0.00000001 -0.00000000 8 -1.52277697 -3.77043504 1.20923664 1 -0.44171796 -4.98767983 2.03891820 1 -3.14596212 -3.89550861 2.03891820 6 -0.00903557 -0.02237221 -2.66157801 6 1.17848454 2.91795828 -2.30323252 1 -0.11444174 4.27080176 -1.45713005 1 3.04828209 2.99346298 -1.45713005 1 1.34917187 3.34058453 -4.31502193 6 1.94022963 -1.66707347 -3.98448051 1 1.25183760 -3.61024587 -4.04152418 1 2.22303402 -1.03955851 -5.92636770 1 3.76278730 -1.65042267 -3.02003103 6 -2.55377006 0.14793168 -3.98448051 1 -3.40792898 -1.72829194 -4.04152418 1 -3.85357836 1.42562182 -3.02003103 1 -2.32146468 0.79584183 -5.92636770 1 1.70312221 -0.44167729 1.04352228 1 -1.53216641 0.86496845 1.04352228 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112227D+01 0.285254D+01 0.951504D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112227D+01 0.285254D+01 0.951504D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.678572D+02 0.100554D+02 0.111881D+02 aniso 0.177204D+02 0.262590D+01 0.292170D+01 xx 0.628434D+02 0.931243D+01 0.103615D+02 yx 0.450027D+01 0.666872D+00 0.741995D+00 yy 0.721686D+02 0.106943D+02 0.118990D+02 zx -0.295602D+01 -0.438037D+00 -0.487382D+00 zy -0.731918D+01 -0.108459D+01 -0.120677D+01 zz 0.685597D+02 0.101595D+02 0.113040D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C5H13O1(1+)\ESSELMAN\22 -Aug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C5H13O(+1)\\1,1\C,-0.0000000166,0.0000000067,0.\O,-0 .0000000068,0.0000000028,2.244939337\H,0.8322218168,0.,2.7372305563\H, -0.5988025652,0.5779521225,2.7372305636\C,-0.5069234313,-1.2551554552, -0.3892271518\C,-0.2597341385,-0.6431083627,-1.9436243822\H,-0.8923327 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A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 18 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.4 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:43:23 2025.