Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135400/Gau-1972681.inp" -scrdir="/scratch/webmo-1704971/135400/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1972682. 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 29-May-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature=358 ----------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2,112=358000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C5H10 1-pentene C1 (85 C) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 H 10 B11 9 A10 1 D9 0 H 9 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53731 B2 1.52898 B3 1.09246 B4 1.09367 B5 1.09357 B6 1.09457 B7 1.09552 B8 1.50013 B9 1.32805 B10 1.08551 B11 1.08356 B12 1.08904 B13 1.09796 B14 1.09491 A1 112.90945 A2 111.33274 A3 111.22029 A4 111.20187 A5 108.94392 A6 109.16319 A7 113.19449 A8 125.47252 A9 121.53002 A10 121.66122 A11 115.79783 A12 108.42974 A13 109.69491 D1 179.80539 D2 -60.07651 D3 59.76441 D4 122.32205 D5 -122.14947 D6 177.96624 D7 119.87969 D8 0.54964 D9 -179.63923 D10 -59.495 D11 56.75955 D12 -59.2211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 estimate D2E/DX2 ! ! R2 R(1,9) 1.5001 estimate D2E/DX2 ! ! R3 R(1,14) 1.098 estimate D2E/DX2 ! ! R4 R(1,15) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.529 estimate D2E/DX2 ! ! R6 R(2,7) 1.0946 estimate D2E/DX2 ! ! R7 R(2,8) 1.0955 estimate D2E/DX2 ! ! R8 R(3,4) 1.0925 estimate D2E/DX2 ! ! R9 R(3,5) 1.0937 estimate D2E/DX2 ! ! R10 R(3,6) 1.0936 estimate D2E/DX2 ! ! R11 R(9,10) 1.3281 estimate D2E/DX2 ! ! R12 R(9,13) 1.089 estimate D2E/DX2 ! ! R13 R(10,11) 1.0855 estimate D2E/DX2 ! ! R14 R(10,12) 1.0836 estimate D2E/DX2 ! ! A1 A(2,1,9) 113.1945 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.4297 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.6949 estimate D2E/DX2 ! ! A4 A(9,1,14) 109.1055 estimate D2E/DX2 ! ! A5 A(9,1,15) 109.6469 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.5436 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9094 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.9439 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.1632 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.8435 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.5854 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.1685 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3327 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.2203 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.2019 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.7003 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.6493 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.551 estimate D2E/DX2 ! ! A19 A(1,9,10) 125.4725 estimate D2E/DX2 ! ! A20 A(1,9,13) 115.7978 estimate D2E/DX2 ! ! A21 A(10,9,13) 118.7268 estimate D2E/DX2 ! ! A22 A(9,10,11) 121.53 estimate D2E/DX2 ! ! A23 A(9,10,12) 121.6612 estimate D2E/DX2 ! ! A24 A(11,10,12) 116.8085 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 177.9662 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -59.7117 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 55.8168 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 56.7595 estimate D2E/DX2 ! ! D5 D(14,1,2,7) 179.0816 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -65.3899 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -59.2211 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 63.1009 estimate D2E/DX2 ! ! D9 D(15,1,2,8) 178.6294 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 119.8797 estimate D2E/DX2 ! ! D11 D(2,1,9,13) -59.495 estimate D2E/DX2 ! ! D12 D(14,1,9,10) -119.2956 estimate D2E/DX2 ! ! D13 D(14,1,9,13) 61.3298 estimate D2E/DX2 ! ! D14 D(15,1,9,10) -2.9596 estimate D2E/DX2 ! ! D15 D(15,1,9,13) 177.6657 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.8054 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0765 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 59.7644 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 57.9888 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 178.1069 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -62.0522 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -58.2825 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 61.8356 estimate D2E/DX2 ! ! D24 D(8,2,3,6) -178.3234 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 0.5496 estimate D2E/DX2 ! ! D26 D(1,9,10,12) -179.6392 estimate D2E/DX2 ! ! D27 D(13,9,10,11) 179.9076 estimate D2E/DX2 ! ! D28 D(13,9,10,12) -0.2812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537315 3 6 0 1.408380 0.000000 2.132512 4 1 0 1.378323 0.003456 3.224555 5 1 0 1.970990 -0.883603 1.818149 6 1 0 1.972534 0.880852 1.813564 7 1 0 -0.553543 0.874873 1.892659 8 1 0 -0.550655 -0.876138 1.896930 9 6 0 -1.378011 -0.048934 -0.590832 10 6 0 -1.907161 0.870658 -1.389631 11 1 0 -1.349249 1.752979 -1.687238 12 1 0 -2.914289 0.775308 -1.777840 13 1 0 -1.979301 -0.915605 -0.320010 14 1 0 0.570985 -0.871213 -0.347112 15 1 0 0.527520 0.885664 -0.368999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537315 0.000000 3 C 2.555610 1.528985 0.000000 4 H 3.506785 2.178662 1.092462 0.000000 5 H 2.823336 2.178170 1.093668 1.765250 0.000000 6 H 2.820604 2.177867 1.093571 1.764598 1.764462 7 H 2.157306 1.094569 2.161499 2.503083 3.077509 8 H 2.160829 1.095519 2.158920 2.501446 2.522887 9 C 1.500131 2.535807 3.896533 4.707154 4.208999 10 C 2.515230 3.600322 4.914911 5.730371 5.329854 11 H 2.782118 3.910390 5.026723 5.884402 5.501208 12 H 3.500699 4.481566 5.880257 6.636734 6.288806 13 H 2.204172 2.864546 4.281306 4.968124 4.491943 14 H 1.097963 2.153161 2.758401 3.764790 2.578473 15 H 1.094915 2.167190 2.796046 3.796813 3.161887 6 7 8 9 10 6 H 0.000000 7 H 2.527322 0.000000 8 H 3.075784 1.751019 0.000000 9 C 4.227502 2.775048 2.749135 0.000000 10 C 5.031162 3.550454 3.961424 1.328054 0.000000 11 H 4.904127 3.770925 4.516222 2.109461 1.085508 12 H 6.065506 4.365272 4.670971 2.109150 1.083561 13 H 4.836982 3.183473 2.637690 1.089042 2.083274 14 H 3.114898 3.054497 2.508749 2.129350 3.203462 15 H 2.617570 2.506773 3.066079 2.133948 2.639997 11 12 13 14 15 11 H 0.000000 12 H 1.847539 0.000000 13 H 3.063922 2.420467 0.000000 14 H 3.517047 4.111587 2.550816 0.000000 15 H 2.451989 3.720626 3.087252 1.757552 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075341 -0.316642 0.423594 2 6 0 1.056772 0.450170 -0.279013 3 6 0 2.427901 -0.195466 -0.076643 4 1 0 3.211722 0.367456 -0.588715 5 1 0 2.690830 -0.242124 0.983923 6 1 0 2.445257 -1.217242 -0.465961 7 1 0 0.831231 0.516010 -1.348068 8 1 0 1.077655 1.480601 0.092385 9 6 0 -1.416396 0.337799 0.269741 10 6 0 -2.481881 -0.213000 -0.300426 11 1 0 -2.453146 -1.220765 -0.702809 12 1 0 -3.421675 0.319869 -0.383747 13 1 0 -1.495744 1.352612 0.656872 14 1 0 0.167310 -0.392064 1.491749 15 1 0 -0.119771 -1.341518 0.040850 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4397523 2.1094946 2.0755633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.8088427430 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.08D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.598960105 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17287 -10.17002 -10.16835 -10.16035 -10.15947 Alpha occ. eigenvalues -- -0.80998 -0.75778 -0.68134 -0.59654 -0.55698 Alpha occ. eigenvalues -- -0.48020 -0.45408 -0.43135 -0.41495 -0.39078 Alpha occ. eigenvalues -- -0.36692 -0.34745 -0.33631 -0.33371 -0.26207 Alpha virt. eigenvalues -- 0.00047 0.00768 0.01991 0.02595 0.03336 Alpha virt. eigenvalues -- 0.04386 0.05478 0.06869 0.06957 0.07288 Alpha virt. eigenvalues -- 0.07926 0.08806 0.09967 0.10542 0.11982 Alpha virt. eigenvalues -- 0.12950 0.13584 0.15297 0.16652 0.17288 Alpha virt. eigenvalues -- 0.17755 0.18202 0.19528 0.20029 0.20364 Alpha virt. eigenvalues -- 0.21724 0.22678 0.23519 0.24450 0.25419 Alpha virt. eigenvalues -- 0.27510 0.27988 0.29037 0.31460 0.36364 Alpha virt. eigenvalues -- 0.39442 0.40384 0.41561 0.43847 0.45543 Alpha virt. eigenvalues -- 0.47969 0.49632 0.51040 0.52261 0.54222 Alpha virt. eigenvalues -- 0.55758 0.56304 0.58964 0.59130 0.59859 Alpha virt. eigenvalues -- 0.61015 0.62896 0.63527 0.64573 0.65954 Alpha virt. eigenvalues -- 0.67989 0.68925 0.70797 0.71539 0.72561 Alpha virt. eigenvalues -- 0.73998 0.76267 0.77302 0.79073 0.81143 Alpha virt. eigenvalues -- 0.83050 0.87541 0.88588 0.91054 0.91458 Alpha virt. eigenvalues -- 0.94961 0.99821 1.03605 1.05416 1.06711 Alpha virt. eigenvalues -- 1.09618 1.13387 1.19927 1.21108 1.22716 Alpha virt. eigenvalues -- 1.26266 1.30481 1.30860 1.33656 1.35875 Alpha virt. eigenvalues -- 1.36544 1.38755 1.42406 1.46226 1.49944 Alpha virt. eigenvalues -- 1.52912 1.69074 1.70918 1.73077 1.74153 Alpha virt. eigenvalues -- 1.75160 1.76336 1.85407 1.89547 1.94791 Alpha virt. eigenvalues -- 1.96784 2.05114 2.09239 2.13845 2.15840 Alpha virt. eigenvalues -- 2.17689 2.18700 2.22720 2.24699 2.30161 Alpha virt. eigenvalues -- 2.33326 2.33815 2.35142 2.37169 2.39061 Alpha virt. eigenvalues -- 2.41985 2.46204 2.47081 2.50035 2.60276 Alpha virt. eigenvalues -- 2.62695 2.66621 2.67203 2.70323 2.73946 Alpha virt. eigenvalues -- 2.78666 2.80556 2.81520 2.86945 2.92757 Alpha virt. eigenvalues -- 2.94460 2.95363 2.98256 3.13038 3.16022 Alpha virt. eigenvalues -- 3.18702 3.22000 3.24817 3.26612 3.28291 Alpha virt. eigenvalues -- 3.28791 3.33243 3.38661 3.41307 3.42389 Alpha virt. eigenvalues -- 3.44455 3.46478 3.50271 3.54359 3.54657 Alpha virt. eigenvalues -- 3.59007 3.59106 3.62165 3.63815 3.66136 Alpha virt. eigenvalues -- 3.67736 3.74102 3.77157 3.81998 3.85651 Alpha virt. eigenvalues -- 3.94091 4.15863 4.22109 4.23617 4.24047 Alpha virt. eigenvalues -- 4.30718 4.38111 4.47671 4.53003 4.91965 Alpha virt. eigenvalues -- 23.77374 23.89844 23.98978 24.02685 24.16946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179052 0.136821 0.047272 0.020264 -0.016513 -0.016030 2 C 0.136821 5.091721 0.126181 -0.040863 -0.043165 -0.045101 3 C 0.047272 0.126181 5.190475 0.399944 0.429604 0.429093 4 H 0.020264 -0.040863 0.399944 0.576253 -0.029510 -0.029432 5 H -0.016513 -0.043165 0.429604 -0.029510 0.579148 -0.036146 6 H -0.016030 -0.045101 0.429093 -0.029432 -0.036146 0.578111 7 H -0.049791 0.434332 -0.039766 -0.005324 0.007932 -0.007248 8 H -0.059546 0.436651 -0.028183 -0.005220 -0.007628 0.008014 9 C 0.130643 0.073337 -0.048570 -0.001010 -0.001863 0.001623 10 C 0.000024 0.023695 -0.002068 -0.000028 0.000937 -0.000146 11 H 0.015146 -0.003745 0.001706 0.000004 0.000001 -0.000013 12 H 0.017589 -0.001536 0.000028 -0.000001 0.000000 0.000000 13 H -0.039865 -0.004933 0.001551 0.000020 0.000027 -0.000001 14 H 0.457981 -0.073284 -0.008216 -0.000231 0.004552 -0.000348 15 H 0.431491 -0.037755 0.004626 -0.000197 -0.000292 0.003603 7 8 9 10 11 12 1 C -0.049791 -0.059546 0.130643 0.000024 0.015146 0.017589 2 C 0.434332 0.436651 0.073337 0.023695 -0.003745 -0.001536 3 C -0.039766 -0.028183 -0.048570 -0.002068 0.001706 0.000028 4 H -0.005324 -0.005220 -0.001010 -0.000028 0.000004 -0.000001 5 H 0.007932 -0.007628 -0.001863 0.000937 0.000001 0.000000 6 H -0.007248 0.008014 0.001623 -0.000146 -0.000013 0.000000 7 H 0.596918 -0.043365 -0.006876 0.004720 0.000147 -0.000096 8 H -0.043365 0.610334 -0.017040 0.004580 0.000042 0.000006 9 C -0.006876 -0.017040 4.953034 0.598355 -0.075571 -0.029767 10 C 0.004720 0.004580 0.598355 4.919779 0.420002 0.392265 11 H 0.000147 0.000042 -0.075571 0.420002 0.586945 -0.042114 12 H -0.000096 0.000006 -0.029767 0.392265 -0.042114 0.585057 13 H 0.000042 0.003830 0.370585 -0.017779 0.008395 -0.011074 14 H 0.008894 -0.007644 -0.051448 -0.002041 0.000054 -0.000460 15 H -0.007936 0.008480 -0.081450 0.009447 0.005238 -0.000058 13 14 15 1 C -0.039865 0.457981 0.431491 2 C -0.004933 -0.073284 -0.037755 3 C 0.001551 -0.008216 0.004626 4 H 0.000020 -0.000231 -0.000197 5 H 0.000027 0.004552 -0.000292 6 H -0.000001 -0.000348 0.003603 7 H 0.000042 0.008894 -0.007936 8 H 0.003830 -0.007644 0.008480 9 C 0.370585 -0.051448 -0.081450 10 C -0.017779 -0.002041 0.009447 11 H 0.008395 0.000054 0.005238 12 H -0.011074 -0.000460 -0.000058 13 H 0.609518 -0.003646 0.007477 14 H -0.003646 0.608772 -0.041378 15 H 0.007477 -0.041378 0.606999 Mulliken charges: 1 1 C -0.254538 2 C -0.072356 3 C -0.503677 4 H 0.115333 5 H 0.112917 6 H 0.114022 7 H 0.107416 8 H 0.096690 9 C 0.186016 10 C -0.351742 11 H 0.083762 12 H 0.090160 13 H 0.075852 14 H 0.108442 15 H 0.091704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054392 2 C 0.131750 3 C -0.161406 9 C 0.261868 10 C -0.177820 Electronic spatial extent (au): = 641.1875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4278 Y= 0.0768 Z= 0.0715 Tot= 0.4405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5033 YY= -33.1872 ZZ= -34.7741 XY= -0.0797 XZ= 0.5656 YZ= 1.2162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3484 YY= 0.9677 ZZ= -0.6193 XY= -0.0797 XZ= 0.5656 YZ= 1.2162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5425 YYY= -0.1541 ZZZ= 1.2573 XYY= -0.7596 XXY= 2.6505 XXZ= -3.3496 XZZ= 3.8152 YZZ= -0.0963 YYZ= -0.2292 XYZ= -1.9684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.6622 YYYY= -96.0490 ZZZZ= -84.5412 XXXY= -2.7692 XXXZ= 8.3745 YYYX= 0.1953 YYYZ= 4.6730 ZZZX= 0.4452 ZZZY= 0.7373 XXYY= -136.9020 XXZZ= -142.5349 YYZZ= -31.1290 XXYZ= 3.3407 YYXZ= -0.3157 ZZXY= 0.6317 N-N= 1.698088427430D+02 E-N=-7.943401710274D+02 KE= 1.956132723659D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040040 -0.000023329 -0.000046545 2 6 -0.000004791 0.000003296 0.000044896 3 6 -0.000017018 -0.000015903 -0.000012520 4 1 -0.000000364 -0.000003913 -0.000009868 5 1 -0.000002900 0.000011186 0.000006936 6 1 -0.000003922 -0.000000361 -0.000000549 7 1 0.000004139 -0.000011151 -0.000013852 8 1 0.000009819 0.000012106 -0.000001850 9 6 -0.000010054 -0.000040004 0.000027118 10 6 -0.000011239 0.000025366 -0.000019877 11 1 -0.000009683 -0.000004243 0.000000856 12 1 0.000012498 0.000007351 0.000000186 13 1 0.000015719 0.000019249 0.000005230 14 1 -0.000011295 0.000028516 0.000012457 15 1 -0.000010949 -0.000008167 0.000007382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046545 RMS 0.000017549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033892 RMS 0.000010185 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00383 0.00764 0.01704 0.03040 Eigenvalues --- 0.03040 0.03463 0.04023 0.04791 0.05407 Eigenvalues --- 0.05478 0.05499 0.08376 0.09481 0.12238 Eigenvalues --- 0.12919 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21897 0.21952 0.22000 Eigenvalues --- 0.28758 0.29517 0.32364 0.33908 0.34183 Eigenvalues --- 0.34251 0.34290 0.34392 0.34403 0.34530 Eigenvalues --- 0.34924 0.35337 0.35567 0.59968 RFO step: Lambda=-3.07688265D-08 EMin= 2.72343016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016352 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90510 0.00001 0.00000 0.00005 0.00005 2.90515 R2 2.83484 -0.00000 0.00000 -0.00001 -0.00001 2.83483 R3 2.07485 -0.00003 0.00000 -0.00010 -0.00010 2.07475 R4 2.06909 -0.00001 0.00000 -0.00004 -0.00004 2.06905 R5 2.88936 -0.00003 0.00000 -0.00010 -0.00010 2.88927 R6 2.06844 -0.00002 0.00000 -0.00004 -0.00004 2.06839 R7 2.07023 -0.00002 0.00000 -0.00004 -0.00004 2.07019 R8 2.06445 -0.00001 0.00000 -0.00003 -0.00003 2.06443 R9 2.06673 -0.00001 0.00000 -0.00004 -0.00004 2.06670 R10 2.06655 -0.00000 0.00000 -0.00001 -0.00001 2.06654 R11 2.50966 0.00003 0.00000 0.00006 0.00006 2.50972 R12 2.05799 -0.00002 0.00000 -0.00006 -0.00006 2.05793 R13 2.05131 -0.00001 0.00000 -0.00003 -0.00003 2.05129 R14 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 A1 1.97562 -0.00003 0.00000 -0.00014 -0.00014 1.97548 A2 1.89246 0.00000 0.00000 0.00004 0.00004 1.89249 A3 1.91454 0.00001 0.00000 -0.00001 -0.00001 1.91453 A4 1.90425 0.00001 0.00000 0.00012 0.00012 1.90437 A5 1.91370 0.00001 0.00000 -0.00003 -0.00003 1.91367 A6 1.85954 -0.00000 0.00000 0.00003 0.00003 1.85957 A7 1.97064 -0.00001 0.00000 -0.00003 -0.00003 1.97061 A8 1.90143 -0.00001 0.00000 -0.00007 -0.00007 1.90136 A9 1.90526 0.00001 0.00000 0.00004 0.00004 1.90529 A10 1.91713 0.00001 0.00000 0.00006 0.00006 1.91719 A11 1.91263 -0.00000 0.00000 -0.00001 -0.00001 1.91261 A12 1.85299 -0.00000 0.00000 0.00002 0.00002 1.85301 A13 1.94312 -0.00000 0.00000 -0.00001 -0.00001 1.94311 A14 1.94116 0.00001 0.00000 0.00006 0.00006 1.94122 A15 1.94084 -0.00001 0.00000 -0.00004 -0.00004 1.94080 A16 1.87973 -0.00000 0.00000 -0.00002 -0.00002 1.87970 A17 1.87884 0.00000 0.00000 0.00001 0.00001 1.87885 A18 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A19 2.18991 -0.00001 0.00000 -0.00003 -0.00003 2.18988 A20 2.02105 -0.00001 0.00000 -0.00004 -0.00004 2.02101 A21 2.07217 0.00001 0.00000 0.00007 0.00007 2.07224 A22 2.12110 0.00000 0.00000 0.00002 0.00002 2.12112 A23 2.12339 0.00001 0.00000 0.00004 0.00004 2.12343 A24 2.03869 -0.00001 0.00000 -0.00006 -0.00006 2.03864 D1 3.10610 0.00000 0.00000 0.00014 0.00014 3.10623 D2 -1.04217 0.00000 0.00000 0.00015 0.00015 -1.04202 D3 0.97419 0.00000 0.00000 0.00015 0.00015 0.97434 D4 0.99064 -0.00000 0.00000 0.00005 0.00005 0.99069 D5 3.12556 0.00000 0.00000 0.00006 0.00006 3.12562 D6 -1.14127 0.00000 0.00000 0.00006 0.00006 -1.14121 D7 -1.03360 -0.00000 0.00000 -0.00000 -0.00000 -1.03361 D8 1.10132 -0.00000 0.00000 0.00001 0.00001 1.10133 D9 3.11767 -0.00000 0.00000 0.00001 0.00001 3.11768 D10 2.09230 -0.00000 0.00000 0.00005 0.00005 2.09234 D11 -1.03838 0.00000 0.00000 0.00024 0.00024 -1.03815 D12 -2.08210 -0.00000 0.00000 0.00009 0.00009 -2.08201 D13 1.07041 -0.00000 0.00000 0.00028 0.00028 1.07068 D14 -0.05165 0.00000 0.00000 0.00018 0.00018 -0.05147 D15 3.10085 0.00001 0.00000 0.00037 0.00037 3.10122 D16 3.13820 -0.00000 0.00000 0.00015 0.00015 3.13835 D17 -1.04853 -0.00000 0.00000 0.00015 0.00015 -1.04838 D18 1.04309 -0.00000 0.00000 0.00017 0.00017 1.04326 D19 1.01209 0.00000 0.00000 0.00022 0.00022 1.01231 D20 3.10855 0.00000 0.00000 0.00021 0.00021 3.10876 D21 -1.08302 0.00000 0.00000 0.00023 0.00023 -1.08278 D22 -1.01722 -0.00000 0.00000 0.00017 0.00017 -1.01705 D23 1.07924 -0.00000 0.00000 0.00016 0.00016 1.07940 D24 -3.11233 0.00000 0.00000 0.00018 0.00018 -3.11215 D25 0.00959 0.00000 0.00000 0.00005 0.00005 0.00964 D26 -3.13530 0.00000 0.00000 0.00007 0.00007 -3.13522 D27 3.13998 -0.00000 0.00000 -0.00015 -0.00015 3.13983 D28 -0.00491 -0.00000 0.00000 -0.00012 -0.00012 -0.00503 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.538417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5001 -DE/DX = 0.0 ! ! R3 R(1,14) 1.098 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3281 -DE/DX = 0.0 ! ! R12 R(9,13) 1.089 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0855 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1945 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.4297 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6949 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.1055 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.6469 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5436 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9094 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9439 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1632 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8435 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.5854 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1685 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3327 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2203 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2019 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7003 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6493 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.551 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.4725 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.7978 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.7268 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.53 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.6612 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.8085 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 177.9662 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.7117 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 55.8168 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.7595 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.0816 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -65.3899 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.2211 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 63.1009 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 178.6294 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 119.8797 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -59.495 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -119.2956 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 61.3298 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) -2.9596 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) 177.6657 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8054 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.0765 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7644 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 57.9888 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1069 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.0522 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.2825 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.8356 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.3234 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.5496 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -179.6392 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 179.9076 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) -0.2812 -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 6 0 0.000000 -0.000000 1.537315 3 6 0 1.408380 -0.000000 2.132512 4 1 0 1.378323 0.003456 3.224555 5 1 0 1.970990 -0.883603 1.818149 6 1 0 1.972534 0.880852 1.813564 7 1 0 -0.553543 0.874873 1.892659 8 1 0 -0.550655 -0.876138 1.896930 9 6 0 -1.378011 -0.048934 -0.590832 10 6 0 -1.907161 0.870658 -1.389631 11 1 0 -1.349249 1.752979 -1.687238 12 1 0 -2.914289 0.775308 -1.777840 13 1 0 -1.979301 -0.915605 -0.320010 14 1 0 0.570985 -0.871213 -0.347112 15 1 0 0.527520 0.885664 -0.368999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537315 0.000000 3 C 2.555610 1.528985 0.000000 4 H 3.506785 2.178662 1.092462 0.000000 5 H 2.823336 2.178170 1.093668 1.765250 0.000000 6 H 2.820604 2.177867 1.093571 1.764598 1.764462 7 H 2.157306 1.094569 2.161499 2.503083 3.077509 8 H 2.160829 1.095519 2.158920 2.501446 2.522887 9 C 1.500131 2.535807 3.896533 4.707154 4.208999 10 C 2.515230 3.600322 4.914911 5.730371 5.329854 11 H 2.782118 3.910390 5.026723 5.884402 5.501208 12 H 3.500699 4.481566 5.880257 6.636734 6.288806 13 H 2.204172 2.864546 4.281306 4.968124 4.491943 14 H 1.097963 2.153161 2.758401 3.764790 2.578473 15 H 1.094915 2.167190 2.796046 3.796813 3.161887 6 7 8 9 10 6 H 0.000000 7 H 2.527322 0.000000 8 H 3.075784 1.751019 0.000000 9 C 4.227502 2.775048 2.749135 0.000000 10 C 5.031162 3.550454 3.961424 1.328054 0.000000 11 H 4.904127 3.770925 4.516222 2.109461 1.085508 12 H 6.065506 4.365272 4.670971 2.109150 1.083561 13 H 4.836982 3.183473 2.637690 1.089042 2.083274 14 H 3.114898 3.054497 2.508749 2.129350 3.203462 15 H 2.617570 2.506773 3.066079 2.133948 2.639997 11 12 13 14 15 11 H 0.000000 12 H 1.847539 0.000000 13 H 3.063922 2.420467 0.000000 14 H 3.517047 4.111587 2.550816 0.000000 15 H 2.451989 3.720626 3.087252 1.757552 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075341 -0.316642 0.423594 2 6 0 1.056772 0.450170 -0.279013 3 6 0 2.427901 -0.195466 -0.076643 4 1 0 3.211722 0.367456 -0.588715 5 1 0 2.690830 -0.242124 0.983923 6 1 0 2.445257 -1.217242 -0.465961 7 1 0 0.831231 0.516010 -1.348068 8 1 0 1.077655 1.480601 0.092385 9 6 0 -1.416396 0.337799 0.269741 10 6 0 -2.481881 -0.213000 -0.300426 11 1 0 -2.453146 -1.220765 -0.702809 12 1 0 -3.421675 0.319869 -0.383747 13 1 0 -1.495744 1.352612 0.656872 14 1 0 0.167310 -0.392064 1.491749 15 1 0 -0.119771 -1.341518 0.040850 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4397523 2.1094946 2.0755633 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 C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 H,10,B10,9,A9,1,D8,0 H,10,B11,9,A10,1,D9,0 H,9,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53731489 B2=1.52898469 B3=1.09246248 B4=1.09366766 B5=1.09357062 B6=1.09456949 B7=1.09551876 B8=1.50013076 B9=1.3280543 B10=1.08550765 B11=1.08356104 B12=1.08904211 B13=1.09796322 B14=1.09491487 A1=112.9094488 A2=111.3327421 A3=111.2202892 A4=111.2018687 A5=108.943918 A6=109.1631897 A7=113.1944875 A8=125.4725218 A9=121.5300232 A10=121.6612233 A11=115.7978334 A12=108.4297403 A13=109.6949089 D1=179.8053871 D2=-60.07651425 D3=59.7644078 D4=122.3220473 D5=-122.1494722 D6=177.9662394 D7=119.8796925 D8=0.54964498 D9=-179.6392308 D10=-59.49500324 D11=56.75954743 D12=-59.22110196 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature= 358\\C5H10 1-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1.537314894\C,1 .40838025,0.,2.1325117261\H,1.3783231567,0.0034564466,3.224555176\H,1. 970990186,-0.8836034878,1.818149041\H,1.9725338568,0.8808517744,1.8135 641297\H,-0.5535431809,0.8748731978,1.8926586816\H,-0.5506550191,-0.87 61378811,1.8969297235\C,-1.3780114706,-0.0489341986,-0.5908317132\C,-1 .9071610867,0.870657724,-1.3896305686\H,-1.3492487605,1.7529787953,-1. 6872380716\H,-2.9142886944,0.7753076402,-1.7778403913\H,-1.9793011182, -0.9156054642,-0.3200100151\H,0.5709849872,-0.8712134107,-0.3471117667 \H,0.5275198354,0.8856642285,-0.368999014\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-196.5989601\RMSD=8.782e-09\RMSF=1.755e-05\Dipole=0.1007321 ,-0.0630093,0.1261848\Quadrupole=-0.011159,0.8076452,-0.7964862,0.5142 206,0.1194868,-0.6885532\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:28:29 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=358000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135400/Gau-1972682.chk" ------------------------- C5H10 1-pentene C1 (85 C) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.537314894 C,0,1.40838025,0.,2.1325117261 H,0,1.3783231567,0.0034564466,3.224555176 H,0,1.970990186,-0.8836034878,1.818149041 H,0,1.9725338568,0.8808517744,1.8135641297 H,0,-0.5535431809,0.8748731978,1.8926586816 H,0,-0.5506550191,-0.8761378811,1.8969297235 C,0,-1.3780114706,-0.0489341986,-0.5908317132 C,0,-1.9071610867,0.870657724,-1.3896305686 H,0,-1.3492487605,1.7529787953,-1.6872380716 H,0,-2.9142886944,0.7753076402,-1.7778403913 H,0,-1.9793011182,-0.9156054642,-0.3200100151 H,0,0.5709849872,-0.8712134107,-0.3471117667 H,0,0.5275198354,0.8856642285,-0.368999014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5001 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.529 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3281 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.089 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.1945 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 108.4297 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.6949 calculate D2E/DX2 analytically ! ! A4 A(9,1,14) 109.1055 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 109.6469 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5436 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9094 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.9439 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1632 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.8435 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.5854 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.1685 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3327 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2203 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2019 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7003 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6493 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.551 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 125.4725 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 115.7978 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 118.7268 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 121.53 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 121.6612 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 116.8085 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 177.9662 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -59.7117 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 55.8168 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 56.7595 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 179.0816 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -65.3899 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -59.2211 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) 63.1009 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,8) 178.6294 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 119.8797 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,13) -59.495 calculate D2E/DX2 analytically ! ! D12 D(14,1,9,10) -119.2956 calculate D2E/DX2 analytically ! ! D13 D(14,1,9,13) 61.3298 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,10) -2.9596 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,13) 177.6657 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.8054 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -60.0765 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.7644 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 57.9888 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.1069 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -62.0522 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.2825 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.8356 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.3234 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 0.5496 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,12) -179.6392 calculate D2E/DX2 analytically ! ! D27 D(13,9,10,11) 179.9076 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,12) -0.2812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 0.000000 -0.000000 1.537315 3 6 0 1.408380 0.000000 2.132512 4 1 0 1.378323 0.003456 3.224555 5 1 0 1.970990 -0.883603 1.818149 6 1 0 1.972534 0.880852 1.813564 7 1 0 -0.553543 0.874873 1.892659 8 1 0 -0.550655 -0.876138 1.896930 9 6 0 -1.378011 -0.048934 -0.590832 10 6 0 -1.907161 0.870658 -1.389631 11 1 0 -1.349249 1.752979 -1.687238 12 1 0 -2.914289 0.775308 -1.777840 13 1 0 -1.979301 -0.915605 -0.320010 14 1 0 0.570985 -0.871213 -0.347112 15 1 0 0.527520 0.885664 -0.368999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537315 0.000000 3 C 2.555610 1.528985 0.000000 4 H 3.506785 2.178662 1.092462 0.000000 5 H 2.823336 2.178170 1.093668 1.765250 0.000000 6 H 2.820604 2.177867 1.093571 1.764598 1.764462 7 H 2.157306 1.094569 2.161499 2.503083 3.077509 8 H 2.160829 1.095519 2.158920 2.501446 2.522887 9 C 1.500131 2.535807 3.896533 4.707154 4.208999 10 C 2.515230 3.600322 4.914911 5.730371 5.329854 11 H 2.782118 3.910390 5.026723 5.884402 5.501208 12 H 3.500699 4.481566 5.880257 6.636734 6.288806 13 H 2.204172 2.864546 4.281306 4.968124 4.491943 14 H 1.097963 2.153161 2.758401 3.764790 2.578473 15 H 1.094915 2.167190 2.796046 3.796813 3.161887 6 7 8 9 10 6 H 0.000000 7 H 2.527322 0.000000 8 H 3.075784 1.751019 0.000000 9 C 4.227502 2.775048 2.749135 0.000000 10 C 5.031162 3.550454 3.961424 1.328054 0.000000 11 H 4.904127 3.770925 4.516222 2.109461 1.085508 12 H 6.065506 4.365272 4.670971 2.109150 1.083561 13 H 4.836982 3.183473 2.637690 1.089042 2.083274 14 H 3.114898 3.054497 2.508749 2.129350 3.203462 15 H 2.617570 2.506773 3.066079 2.133948 2.639997 11 12 13 14 15 11 H 0.000000 12 H 1.847539 0.000000 13 H 3.063922 2.420467 0.000000 14 H 3.517047 4.111587 2.550816 0.000000 15 H 2.451989 3.720626 3.087252 1.757552 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075341 -0.316642 0.423594 2 6 0 1.056772 0.450170 -0.279013 3 6 0 2.427901 -0.195466 -0.076643 4 1 0 3.211722 0.367456 -0.588715 5 1 0 2.690830 -0.242124 0.983923 6 1 0 2.445257 -1.217242 -0.465961 7 1 0 0.831231 0.516010 -1.348068 8 1 0 1.077655 1.480601 0.092385 9 6 0 -1.416396 0.337799 0.269741 10 6 0 -2.481881 -0.213000 -0.300426 11 1 0 -2.453146 -1.220765 -0.702809 12 1 0 -3.421675 0.319869 -0.383747 13 1 0 -1.495744 1.352612 0.656872 14 1 0 0.167310 -0.392064 1.491749 15 1 0 -0.119771 -1.341518 0.040850 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4397523 2.1094946 2.0755633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.8088427430 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.08D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135400/Gau-1972682.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.598960105 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.59203606D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 5.72D+01 4.87D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 5.93D+00 6.97D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 9.09D-02 6.02D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 1.99D-04 4.23D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 2.67D-07 8.32D-05. 21 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 1.93D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 2.16D-13 8.28D-08. 1 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 2.13D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 250 with 48 vectors. Isotropic polarizability for W= 0.000000 63.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17287 -10.17002 -10.16835 -10.16035 -10.15947 Alpha occ. eigenvalues -- -0.80998 -0.75778 -0.68134 -0.59654 -0.55698 Alpha occ. eigenvalues -- -0.48020 -0.45408 -0.43135 -0.41495 -0.39078 Alpha occ. eigenvalues -- -0.36692 -0.34745 -0.33631 -0.33371 -0.26207 Alpha virt. eigenvalues -- 0.00047 0.00768 0.01991 0.02595 0.03336 Alpha virt. eigenvalues -- 0.04386 0.05478 0.06869 0.06957 0.07288 Alpha virt. eigenvalues -- 0.07926 0.08806 0.09967 0.10542 0.11982 Alpha virt. eigenvalues -- 0.12950 0.13584 0.15297 0.16652 0.17288 Alpha virt. eigenvalues -- 0.17755 0.18202 0.19528 0.20029 0.20364 Alpha virt. eigenvalues -- 0.21724 0.22678 0.23519 0.24450 0.25419 Alpha virt. eigenvalues -- 0.27510 0.27988 0.29037 0.31460 0.36364 Alpha virt. eigenvalues -- 0.39442 0.40384 0.41561 0.43847 0.45543 Alpha virt. eigenvalues -- 0.47969 0.49632 0.51040 0.52261 0.54222 Alpha virt. eigenvalues -- 0.55758 0.56304 0.58964 0.59130 0.59859 Alpha virt. eigenvalues -- 0.61015 0.62896 0.63527 0.64573 0.65954 Alpha virt. eigenvalues -- 0.67989 0.68925 0.70797 0.71539 0.72561 Alpha virt. eigenvalues -- 0.73998 0.76267 0.77302 0.79073 0.81143 Alpha virt. eigenvalues -- 0.83050 0.87541 0.88588 0.91054 0.91458 Alpha virt. eigenvalues -- 0.94961 0.99821 1.03605 1.05416 1.06711 Alpha virt. eigenvalues -- 1.09618 1.13387 1.19927 1.21108 1.22716 Alpha virt. eigenvalues -- 1.26266 1.30481 1.30860 1.33656 1.35875 Alpha virt. eigenvalues -- 1.36544 1.38755 1.42406 1.46226 1.49944 Alpha virt. eigenvalues -- 1.52912 1.69074 1.70918 1.73077 1.74153 Alpha virt. eigenvalues -- 1.75160 1.76336 1.85407 1.89547 1.94791 Alpha virt. eigenvalues -- 1.96784 2.05114 2.09239 2.13845 2.15840 Alpha virt. eigenvalues -- 2.17689 2.18700 2.22720 2.24699 2.30161 Alpha virt. eigenvalues -- 2.33326 2.33815 2.35142 2.37169 2.39061 Alpha virt. eigenvalues -- 2.41985 2.46204 2.47081 2.50035 2.60276 Alpha virt. eigenvalues -- 2.62695 2.66621 2.67203 2.70323 2.73946 Alpha virt. eigenvalues -- 2.78666 2.80556 2.81520 2.86945 2.92757 Alpha virt. eigenvalues -- 2.94460 2.95364 2.98256 3.13038 3.16022 Alpha virt. eigenvalues -- 3.18702 3.22000 3.24817 3.26612 3.28291 Alpha virt. eigenvalues -- 3.28791 3.33243 3.38661 3.41307 3.42389 Alpha virt. eigenvalues -- 3.44455 3.46478 3.50271 3.54359 3.54657 Alpha virt. eigenvalues -- 3.59007 3.59106 3.62165 3.63815 3.66136 Alpha virt. eigenvalues -- 3.67736 3.74102 3.77157 3.81998 3.85651 Alpha virt. eigenvalues -- 3.94091 4.15863 4.22109 4.23617 4.24047 Alpha virt. eigenvalues -- 4.30718 4.38111 4.47671 4.53003 4.91965 Alpha virt. eigenvalues -- 23.77374 23.89844 23.98978 24.02685 24.16946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179052 0.136821 0.047272 0.020264 -0.016513 -0.016030 2 C 0.136821 5.091720 0.126181 -0.040863 -0.043165 -0.045101 3 C 0.047272 0.126181 5.190475 0.399944 0.429604 0.429093 4 H 0.020264 -0.040863 0.399944 0.576253 -0.029510 -0.029432 5 H -0.016513 -0.043165 0.429604 -0.029510 0.579148 -0.036146 6 H -0.016030 -0.045101 0.429093 -0.029432 -0.036146 0.578111 7 H -0.049791 0.434331 -0.039766 -0.005324 0.007932 -0.007248 8 H -0.059546 0.436651 -0.028183 -0.005220 -0.007628 0.008014 9 C 0.130643 0.073337 -0.048570 -0.001010 -0.001863 0.001623 10 C 0.000024 0.023695 -0.002068 -0.000028 0.000937 -0.000146 11 H 0.015146 -0.003745 0.001706 0.000004 0.000001 -0.000013 12 H 0.017589 -0.001536 0.000028 -0.000001 0.000000 0.000000 13 H -0.039865 -0.004933 0.001551 0.000020 0.000027 -0.000001 14 H 0.457981 -0.073284 -0.008216 -0.000231 0.004552 -0.000348 15 H 0.431491 -0.037755 0.004626 -0.000197 -0.000292 0.003603 7 8 9 10 11 12 1 C -0.049791 -0.059546 0.130643 0.000024 0.015146 0.017589 2 C 0.434331 0.436651 0.073337 0.023695 -0.003745 -0.001536 3 C -0.039766 -0.028183 -0.048570 -0.002068 0.001706 0.000028 4 H -0.005324 -0.005220 -0.001010 -0.000028 0.000004 -0.000001 5 H 0.007932 -0.007628 -0.001863 0.000937 0.000001 0.000000 6 H -0.007248 0.008014 0.001623 -0.000146 -0.000013 0.000000 7 H 0.596918 -0.043365 -0.006876 0.004720 0.000147 -0.000096 8 H -0.043365 0.610334 -0.017040 0.004580 0.000042 0.000006 9 C -0.006876 -0.017040 4.953034 0.598355 -0.075571 -0.029767 10 C 0.004720 0.004580 0.598355 4.919780 0.420002 0.392265 11 H 0.000147 0.000042 -0.075571 0.420002 0.586945 -0.042114 12 H -0.000096 0.000006 -0.029767 0.392265 -0.042114 0.585057 13 H 0.000042 0.003830 0.370585 -0.017779 0.008395 -0.011074 14 H 0.008894 -0.007644 -0.051448 -0.002041 0.000054 -0.000460 15 H -0.007936 0.008480 -0.081450 0.009447 0.005238 -0.000058 13 14 15 1 C -0.039865 0.457981 0.431491 2 C -0.004933 -0.073284 -0.037755 3 C 0.001551 -0.008216 0.004626 4 H 0.000020 -0.000231 -0.000197 5 H 0.000027 0.004552 -0.000292 6 H -0.000001 -0.000348 0.003603 7 H 0.000042 0.008894 -0.007936 8 H 0.003830 -0.007644 0.008480 9 C 0.370585 -0.051448 -0.081450 10 C -0.017779 -0.002041 0.009447 11 H 0.008395 0.000054 0.005238 12 H -0.011074 -0.000460 -0.000058 13 H 0.609518 -0.003646 0.007477 14 H -0.003646 0.608772 -0.041378 15 H 0.007477 -0.041378 0.606999 Mulliken charges: 1 1 C -0.254539 2 C -0.072356 3 C -0.503677 4 H 0.115333 5 H 0.112916 6 H 0.114022 7 H 0.107416 8 H 0.096690 9 C 0.186017 10 C -0.351742 11 H 0.083762 12 H 0.090160 13 H 0.075852 14 H 0.108442 15 H 0.091704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054393 2 C 0.131751 3 C -0.161406 9 C 0.261869 10 C -0.177821 APT charges: 1 1 C 0.068030 2 C 0.129189 3 C 0.073312 4 H -0.035877 5 H -0.026871 6 H -0.024861 7 H -0.040535 8 H -0.045708 9 C 0.067643 10 C -0.139523 11 H 0.026480 12 H 0.025738 13 H 0.002165 14 H -0.039674 15 H -0.039509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011152 2 C 0.042946 3 C -0.014297 9 C 0.069809 10 C -0.087306 Electronic spatial extent (au): = 641.1875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4278 Y= 0.0768 Z= 0.0715 Tot= 0.4405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5033 YY= -33.1872 ZZ= -34.7741 XY= -0.0797 XZ= 0.5656 YZ= 1.2162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3484 YY= 0.9677 ZZ= -0.6193 XY= -0.0797 XZ= 0.5656 YZ= 1.2162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5425 YYY= -0.1541 ZZZ= 1.2573 XYY= -0.7596 XXY= 2.6505 XXZ= -3.3496 XZZ= 3.8152 YZZ= -0.0963 YYZ= -0.2292 XYZ= -1.9684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.6622 YYYY= -96.0490 ZZZZ= -84.5412 XXXY= -2.7692 XXXZ= 8.3745 YYYX= 0.1953 YYYZ= 4.6730 ZZZX= 0.4452 ZZZY= 0.7373 XXYY= -136.9020 XXZZ= -142.5349 YYZZ= -31.1290 XXYZ= 3.3407 YYXZ= -0.3157 ZZXY= 0.6318 N-N= 1.698088427430D+02 E-N=-7.943401699362D+02 KE= 1.956132720207D+02 Exact polarizability: 80.832 2.480 56.772 4.706 1.617 54.104 Approx polarizability: 97.585 6.769 82.414 9.464 4.769 79.792 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2528 -3.9195 0.0006 0.0008 0.0010 3.5412 Low frequencies --- 97.1379 102.5635 230.2776 Diagonal vibrational polarizability: 1.0843342 1.0216166 2.6323933 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 -- 97.1378 102.5624 230.2775 Red. masses -- 2.6071 1.9129 1.5820 Frc consts -- 0.0145 0.0119 0.0494 IR Inten -- 0.0668 0.0485 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.21 0.00 -0.09 -0.00 -0.02 -0.09 0.10 2 6 -0.05 0.01 0.04 -0.05 -0.10 -0.11 -0.05 -0.09 0.04 3 6 -0.06 -0.05 -0.14 0.02 0.11 0.06 0.04 0.08 -0.05 4 1 -0.11 -0.10 -0.27 -0.05 0.06 -0.09 -0.03 0.41 0.19 5 1 0.10 -0.05 -0.18 0.02 0.43 0.07 -0.02 -0.21 -0.05 6 1 -0.17 -0.06 -0.13 0.14 0.00 0.34 0.28 0.22 -0.39 7 1 -0.20 -0.01 0.07 -0.04 -0.34 -0.13 -0.11 -0.13 0.05 8 1 0.04 0.02 0.01 -0.18 -0.03 -0.32 -0.12 -0.08 0.01 9 6 -0.02 -0.01 0.10 0.01 -0.04 0.11 0.04 0.00 -0.07 10 6 0.13 -0.02 -0.19 0.02 0.12 -0.05 -0.01 0.06 -0.01 11 1 0.30 0.04 -0.31 0.00 0.21 -0.28 -0.17 -0.03 0.20 12 1 0.11 -0.08 -0.31 0.04 0.17 0.03 0.08 0.20 -0.17 13 1 -0.17 -0.06 0.21 0.02 -0.13 0.33 0.17 0.10 -0.30 14 1 0.03 0.25 0.22 0.10 -0.09 -0.02 -0.06 0.04 0.12 15 1 0.04 0.02 0.36 -0.05 -0.09 0.00 -0.03 -0.12 0.21 4 5 6 A A A Frequencies -- 245.7352 383.6016 437.4998 Red. masses -- 1.2878 2.6314 1.9941 Frc consts -- 0.0458 0.2281 0.2249 IR Inten -- 0.0255 0.2117 1.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 -0.05 0.09 0.03 -0.12 -0.01 -0.06 2 6 0.00 -0.00 -0.11 0.13 -0.07 0.03 -0.02 -0.10 0.03 3 6 -0.03 -0.03 0.05 0.23 -0.01 -0.04 0.05 0.02 -0.01 4 1 0.12 0.19 0.51 0.09 0.13 -0.10 -0.07 0.15 -0.06 5 1 -0.36 -0.43 0.11 0.36 -0.01 -0.07 0.13 0.05 -0.03 6 1 0.12 0.12 -0.33 0.34 0.02 -0.10 0.19 0.03 -0.03 7 1 0.04 -0.12 -0.12 0.16 -0.10 0.03 -0.00 -0.07 0.03 8 1 0.01 0.03 -0.21 0.19 -0.05 -0.03 -0.03 -0.10 0.04 9 6 -0.02 0.01 0.06 -0.17 -0.01 0.00 -0.03 0.19 0.05 10 6 0.03 -0.02 0.00 -0.17 -0.01 -0.03 0.12 -0.06 0.02 11 1 0.13 0.03 -0.12 -0.13 0.10 -0.29 0.49 -0.08 0.12 12 1 -0.03 -0.11 0.07 -0.23 -0.07 0.20 -0.04 -0.37 -0.12 13 1 -0.10 -0.05 0.19 -0.32 -0.12 0.25 -0.07 0.18 0.04 14 1 0.09 0.13 -0.03 -0.15 0.20 0.06 -0.11 -0.32 -0.08 15 1 -0.00 0.04 0.05 -0.04 0.03 0.16 -0.38 0.08 -0.29 7 8 9 A A A Frequencies -- 642.5623 751.2931 878.3572 Red. masses -- 1.5155 1.1056 1.2698 Frc consts -- 0.3687 0.3677 0.5772 IR Inten -- 10.7744 2.2437 0.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 -0.02 -0.03 0.05 0.09 0.06 2 6 -0.04 -0.05 0.05 -0.01 -0.04 -0.07 -0.01 -0.05 0.01 3 6 -0.05 0.01 -0.00 0.01 -0.01 -0.01 -0.05 -0.03 -0.03 4 1 -0.11 0.06 -0.04 0.02 0.06 0.09 -0.14 0.21 0.10 5 1 0.01 0.01 -0.02 -0.19 0.20 0.05 -0.24 0.26 0.03 6 1 -0.03 0.02 -0.02 0.24 -0.07 0.16 0.38 -0.08 0.13 7 1 -0.06 -0.03 0.05 -0.00 0.53 -0.03 -0.26 0.04 0.07 8 1 -0.09 -0.06 0.07 0.10 -0.23 0.47 0.34 -0.07 0.04 9 6 0.10 0.04 -0.15 -0.01 0.00 0.03 0.02 -0.01 -0.02 10 6 0.03 0.00 0.04 0.01 0.01 0.00 0.01 -0.03 -0.01 11 1 0.14 0.17 -0.37 0.06 -0.01 0.03 -0.23 -0.01 -0.08 12 1 -0.14 -0.22 0.66 0.00 -0.02 -0.08 0.08 0.14 0.16 13 1 0.01 -0.13 0.27 0.03 0.02 0.01 -0.16 -0.01 -0.06 14 1 -0.19 0.23 0.05 0.11 0.32 -0.04 0.01 -0.33 0.03 15 1 0.04 -0.08 0.20 -0.07 -0.14 0.30 0.00 0.24 -0.33 10 11 12 A A A Frequencies -- 888.8588 944.5077 951.7030 Red. masses -- 1.6831 1.3452 2.1657 Frc consts -- 0.7835 0.7070 1.1557 IR Inten -- 7.3729 42.1552 1.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.13 0.01 0.00 -0.01 0.21 -0.05 0.01 2 6 0.01 0.08 -0.06 0.00 -0.00 0.00 0.07 -0.07 0.04 3 6 0.08 0.02 -0.06 -0.01 -0.00 0.01 -0.13 0.03 0.00 4 1 0.48 -0.29 0.22 -0.05 0.02 -0.02 -0.26 0.16 -0.05 5 1 -0.38 0.05 0.06 0.04 -0.01 -0.01 -0.04 0.08 -0.02 6 1 -0.08 -0.08 0.18 0.00 0.01 -0.02 -0.01 0.04 -0.04 7 1 -0.32 0.08 0.01 0.04 0.00 -0.01 0.09 -0.08 0.03 8 1 -0.01 0.06 -0.01 -0.00 -0.01 0.01 0.13 -0.07 0.02 9 6 -0.02 0.06 -0.05 -0.02 -0.02 0.05 -0.07 0.07 -0.01 10 6 -0.04 0.02 -0.02 0.04 0.06 -0.15 -0.13 0.05 -0.01 11 1 0.13 0.02 -0.02 -0.20 -0.27 0.66 0.38 0.03 0.05 12 1 -0.20 -0.24 0.15 -0.19 -0.24 0.56 -0.37 -0.40 -0.29 13 1 -0.01 0.03 0.04 -0.01 -0.01 0.04 0.08 0.08 0.03 14 1 -0.09 -0.30 0.14 0.05 0.02 -0.02 0.28 -0.07 -0.01 15 1 -0.05 -0.04 -0.06 0.01 -0.00 0.01 0.34 -0.05 -0.01 13 14 15 A A A Frequencies -- 1023.6184 1031.9626 1049.3442 Red. masses -- 1.1376 1.6976 1.7971 Frc consts -- 0.7023 1.0652 1.1659 IR Inten -- 8.7712 4.1588 6.7429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 -0.04 0.04 -0.15 -0.04 0.01 2 6 -0.02 0.03 0.01 0.16 -0.07 -0.02 0.16 0.04 -0.00 3 6 0.01 -0.04 -0.01 -0.09 0.11 -0.02 -0.09 0.02 -0.04 4 1 -0.02 0.06 0.04 0.03 -0.08 -0.03 -0.12 0.13 0.03 5 1 -0.03 0.07 0.01 -0.16 -0.02 -0.01 -0.18 0.17 -0.01 6 1 0.18 -0.05 0.04 -0.35 0.10 -0.04 0.07 0.01 0.02 7 1 -0.13 -0.06 0.03 0.28 0.04 -0.04 0.18 -0.09 -0.02 8 1 0.10 0.07 -0.10 0.05 -0.10 0.09 0.47 0.10 -0.19 9 6 0.03 -0.01 -0.06 0.00 0.06 -0.05 0.02 -0.08 0.05 10 6 -0.01 0.03 0.02 0.02 -0.04 0.00 0.02 0.03 0.01 11 1 0.09 -0.12 0.39 -0.30 -0.11 0.14 0.22 0.07 -0.07 12 1 0.02 0.01 -0.37 0.19 0.24 -0.08 -0.07 -0.12 0.08 13 1 0.04 -0.27 0.62 -0.39 -0.14 0.39 0.40 0.06 -0.25 14 1 -0.23 0.10 0.03 0.02 -0.07 0.03 -0.45 0.03 0.09 15 1 0.22 0.00 -0.04 -0.32 -0.03 0.06 0.02 -0.07 0.07 16 17 18 A A A Frequencies -- 1113.6449 1198.5096 1268.0436 Red. masses -- 1.9515 1.9718 1.3192 Frc consts -- 1.4260 1.6688 1.2498 IR Inten -- 0.5333 0.2988 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.13 -0.03 0.15 0.08 0.02 -0.03 -0.00 2 6 -0.01 0.13 -0.13 -0.02 -0.10 -0.08 -0.01 -0.05 -0.09 3 6 -0.02 -0.08 0.10 0.02 0.07 0.05 0.01 0.05 0.08 4 1 -0.39 0.23 -0.16 0.06 -0.13 -0.11 -0.04 -0.09 -0.15 5 1 0.46 -0.02 -0.03 0.12 -0.20 0.01 0.19 -0.18 0.02 6 1 0.26 0.03 -0.17 -0.30 0.11 -0.09 -0.18 0.12 -0.13 7 1 0.29 0.23 -0.19 0.00 0.23 -0.06 -0.29 0.18 -0.02 8 1 0.15 0.09 -0.03 0.01 -0.20 0.22 0.32 -0.12 0.08 9 6 0.02 0.03 -0.07 0.08 -0.14 -0.04 -0.05 0.05 0.03 10 6 -0.01 -0.01 0.01 -0.06 0.06 0.01 0.03 -0.02 0.00 11 1 -0.01 0.01 -0.06 0.29 0.03 0.09 -0.08 -0.01 -0.02 12 1 -0.03 -0.03 0.07 -0.20 -0.22 -0.14 0.10 0.11 0.06 13 1 -0.08 -0.04 0.10 0.32 -0.15 0.05 -0.03 0.07 -0.02 14 1 0.28 -0.20 0.04 0.01 -0.20 0.04 -0.46 -0.02 0.11 15 1 -0.15 -0.03 -0.02 -0.29 0.26 -0.22 0.54 -0.02 -0.09 19 20 21 A A A Frequencies -- 1301.8822 1323.6550 1335.4638 Red. masses -- 1.3081 1.1269 1.2221 Frc consts -- 1.3063 1.1632 1.2842 IR Inten -- 2.8636 0.3146 0.6229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 0.03 -0.02 0.01 0.04 0.04 0.03 0.03 2 6 -0.06 -0.04 0.04 -0.03 -0.02 -0.01 0.01 -0.00 -0.02 3 6 0.02 0.05 -0.03 -0.00 -0.01 -0.04 -0.01 -0.03 -0.02 4 1 0.16 -0.10 0.04 0.05 -0.01 0.04 -0.03 0.04 0.02 5 1 -0.08 -0.07 -0.00 -0.10 0.05 -0.01 -0.05 0.07 -0.01 6 1 -0.08 -0.00 0.08 0.08 -0.05 0.06 0.07 -0.03 0.01 7 1 0.27 -0.02 -0.02 0.57 0.06 -0.13 0.26 0.06 -0.07 8 1 0.38 -0.01 -0.06 -0.34 -0.06 0.10 -0.40 -0.03 0.09 9 6 -0.01 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 0.07 0.04 10 6 0.00 -0.04 -0.01 0.03 0.05 0.03 -0.02 -0.08 -0.04 11 1 -0.09 -0.01 -0.06 0.23 0.04 0.08 -0.35 -0.06 -0.13 12 1 0.04 0.04 0.08 0.05 0.07 0.05 -0.01 -0.03 -0.03 13 1 0.31 0.00 0.13 -0.35 -0.01 -0.14 0.64 0.06 0.22 14 1 0.59 0.06 -0.13 -0.19 -0.09 0.08 -0.29 -0.08 0.10 15 1 0.42 0.04 -0.13 0.43 0.07 -0.15 0.04 0.07 -0.06 22 23 24 A A A Frequencies -- 1380.7106 1414.0155 1457.4163 Red. masses -- 1.4589 1.2286 1.1759 Frc consts -- 1.6386 1.4474 1.4716 IR Inten -- 0.9378 2.1511 1.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.02 0.00 0.00 -0.00 0.04 0.03 -0.01 2 6 -0.16 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.01 3 6 0.03 0.03 -0.02 -0.13 0.06 -0.02 -0.01 -0.00 -0.00 4 1 0.10 -0.05 0.01 0.36 -0.39 0.20 0.01 -0.01 0.03 5 1 -0.04 -0.10 -0.00 0.50 -0.23 -0.17 0.04 0.01 -0.01 6 1 -0.03 -0.02 0.10 0.55 -0.01 0.15 0.02 -0.00 0.00 7 1 0.51 0.04 -0.11 -0.03 -0.01 0.01 -0.01 0.05 0.01 8 1 0.56 0.05 -0.14 -0.03 -0.01 0.01 0.00 0.03 -0.06 9 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.10 -0.01 -0.04 10 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 11 1 -0.09 -0.00 -0.01 -0.02 0.00 -0.01 0.53 -0.07 0.15 12 1 -0.04 -0.07 -0.07 -0.01 -0.02 -0.02 0.28 0.52 0.29 13 1 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.28 -0.03 0.09 14 1 -0.35 -0.06 0.08 -0.03 0.03 0.00 0.03 -0.26 -0.02 15 1 -0.36 -0.06 0.15 -0.03 0.01 -0.02 -0.11 -0.07 0.24 25 26 27 A A A Frequencies -- 1483.0947 1494.3668 1499.4936 Red. masses -- 1.1037 1.0533 1.0399 Frc consts -- 1.4303 1.3859 1.3776 IR Inten -- 3.4841 0.7216 7.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.03 -0.01 0.03 -0.02 -0.00 0.00 0.00 2 6 -0.01 0.03 -0.02 -0.03 0.03 -0.02 -0.00 -0.02 -0.01 3 6 0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.01 -0.03 -0.04 4 1 0.00 0.03 0.03 0.19 -0.18 0.13 0.09 0.39 0.58 5 1 0.01 0.02 -0.00 0.09 0.48 0.01 0.45 0.16 -0.13 6 1 -0.03 -0.00 0.00 -0.03 0.16 -0.44 -0.44 -0.11 0.21 7 1 0.02 -0.31 -0.03 0.06 -0.43 -0.05 -0.04 0.08 -0.01 8 1 0.09 -0.09 0.28 0.13 -0.14 0.39 0.02 -0.01 -0.03 9 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.18 -0.02 0.04 -0.04 0.00 -0.01 -0.02 0.00 -0.00 12 1 0.09 0.17 0.11 -0.02 -0.04 -0.03 -0.01 -0.02 -0.01 13 1 0.08 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 14 1 -0.04 0.58 0.08 0.01 -0.20 -0.03 -0.02 -0.01 0.00 15 1 -0.21 0.18 -0.53 0.06 -0.06 0.19 0.03 -0.00 -0.01 28 29 30 A A A Frequencies -- 1509.2595 1700.2632 2989.6278 Red. masses -- 1.0850 4.4441 1.0644 Frc consts -- 1.4562 7.5695 5.6051 IR Inten -- 8.1583 17.0314 16.9673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.06 -0.01 -0.02 -0.02 0.03 -0.06 2 6 -0.01 -0.06 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.01 3 6 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.16 -0.20 0.07 0.01 0.00 0.01 -0.02 -0.02 0.02 5 1 0.04 0.44 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.03 6 1 -0.00 0.16 -0.43 -0.01 -0.00 0.00 0.00 0.03 0.01 7 1 0.03 0.45 0.05 0.03 0.01 -0.01 -0.04 0.01 -0.17 8 1 -0.05 0.13 -0.43 0.02 -0.00 -0.01 0.00 0.05 0.02 9 6 -0.01 -0.00 0.00 0.36 0.11 0.17 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.30 -0.14 -0.16 -0.00 -0.00 -0.00 11 1 0.03 -0.00 0.01 0.44 -0.24 0.04 -0.00 0.01 0.00 12 1 0.01 0.02 0.02 -0.06 0.42 0.15 0.00 -0.00 -0.00 13 1 0.00 0.00 -0.01 -0.38 0.18 -0.05 -0.00 -0.01 -0.01 14 1 -0.01 0.22 0.03 -0.12 0.03 0.00 0.21 -0.05 0.89 15 1 -0.07 0.07 -0.20 0.18 -0.03 0.02 -0.02 -0.32 -0.14 31 32 33 A A A Frequencies -- 3011.5459 3018.3120 3029.4862 Red. masses -- 1.0632 1.0369 1.0903 Frc consts -- 5.6811 5.5655 5.8959 IR Inten -- 22.3218 37.2164 13.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.05 -0.03 2 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.01 0.01 0.06 3 6 -0.00 0.01 -0.00 -0.04 0.02 -0.01 0.00 -0.01 -0.01 4 1 -0.01 -0.01 0.01 0.35 0.27 -0.24 -0.07 -0.05 0.04 5 1 0.02 0.00 0.09 0.14 -0.02 0.60 0.01 -0.00 0.06 6 1 0.00 -0.15 -0.06 -0.00 -0.54 -0.21 -0.00 0.15 0.06 7 1 -0.10 0.01 -0.47 -0.00 0.00 -0.00 -0.13 0.03 -0.61 8 1 0.02 0.78 0.30 -0.00 -0.13 -0.05 -0.00 -0.21 -0.07 9 6 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 -0.01 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 13 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.06 -0.02 14 1 -0.04 0.01 -0.16 0.02 -0.01 0.08 0.03 -0.02 0.13 15 1 -0.00 -0.09 -0.03 0.00 0.07 0.03 0.03 0.66 0.25 34 35 36 A A A Frequencies -- 3048.1868 3077.8711 3082.6207 Red. masses -- 1.1019 1.1028 1.1008 Frc consts -- 6.0320 6.1550 6.1631 IR Inten -- 16.1440 58.6985 38.7073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 0.00 2 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.03 0.00 -0.01 0.01 3 6 0.00 0.02 0.03 -0.01 -0.05 -0.07 -0.04 -0.06 0.05 4 1 0.01 0.01 0.00 0.01 -0.00 -0.02 0.61 0.45 -0.40 5 1 -0.06 0.01 -0.27 0.15 -0.03 0.61 -0.09 -0.00 -0.34 6 1 -0.00 -0.25 -0.09 -0.01 0.61 0.22 -0.01 0.31 0.14 7 1 0.10 -0.03 0.49 0.06 -0.02 0.29 -0.02 0.00 -0.10 8 1 0.01 0.37 0.13 0.00 0.24 0.08 0.00 0.06 0.02 9 6 -0.00 0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.09 -0.04 0.00 -0.04 -0.02 0.00 -0.02 -0.01 14 1 0.06 -0.03 0.28 0.01 -0.01 0.08 -0.00 0.00 -0.01 15 1 0.02 0.55 0.21 0.01 0.11 0.04 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3110.0379 3123.8633 3205.1700 Red. masses -- 1.0831 1.0652 1.1153 Frc consts -- 6.1721 6.1243 6.7505 IR Inten -- 26.8758 5.4547 17.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.04 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.07 -0.03 0.01 0.02 0.01 -0.00 0.01 0.00 10 6 -0.01 0.00 -0.00 -0.05 -0.04 -0.03 -0.06 0.08 0.01 11 1 -0.01 0.12 0.05 -0.03 0.73 0.29 0.01 -0.55 -0.22 12 1 0.21 -0.12 0.02 0.48 -0.29 0.04 0.69 -0.38 0.06 13 1 -0.07 0.88 0.34 0.02 -0.22 -0.08 0.01 -0.11 -0.04 14 1 0.01 -0.01 0.05 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 15 1 0.00 0.10 0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 358.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.872313 855.532513 869.518758 X 0.999989 -0.002732 0.003737 Y 0.002193 0.990517 0.137373 Z -0.004077 -0.137364 0.990512 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.88497 0.10124 0.09961 Rotational constants (GHZ): 18.43975 2.10949 2.07556 Zero-point vibrational energy 357896.1 (Joules/Mol) 85.53923 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.76 147.56 331.32 353.56 551.92 (Kelvin) 629.46 924.50 1080.94 1263.76 1278.87 1358.94 1369.29 1472.76 1484.76 1509.77 1602.29 1724.39 1824.43 1873.12 1904.44 1921.43 1986.53 2034.45 2096.90 2133.84 2150.06 2157.44 2171.49 2446.30 4301.41 4332.94 4342.68 4358.75 4385.66 4428.37 4435.20 4474.65 4494.54 4611.52 Zero-point correction= 0.136315 (Hartree/Particle) Thermal correction to Energy= 0.145247 Thermal correction to Enthalpy= 0.146381 Thermal correction to Gibbs Free Energy= 0.098767 Sum of electronic and zero-point Energies= -196.462645 Sum of electronic and thermal Energies= -196.453713 Sum of electronic and thermal Enthalpies= -196.452579 Sum of electronic and thermal Free Energies= -196.500193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.144 26.902 83.458 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 39.567 Rotational 1.067 2.981 26.336 Vibrational 89.010 20.941 17.556 Vibration 1 0.720 1.962 3.869 Vibration 2 0.721 1.959 3.762 Vibration 3 0.761 1.851 2.211 Vibration 4 0.768 1.833 2.091 Vibration 5 0.847 1.636 1.313 Vibration 6 0.886 1.546 1.103 Vibration 7 1.069 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.146290D-37 -37.834784 -87.117810 Total V=0 0.241928D+15 14.383686 33.119661 Vib (Bot) 0.315981D-50 -50.500339 -116.281328 Vib (Bot) 1 0.254535D+01 0.405747 0.934267 Vib (Bot) 2 0.240897D+01 0.381831 0.879199 Vib (Bot) 3 0.104291D+01 0.018248 0.042018 Vib (Bot) 4 0.972555D+00 -0.012086 -0.027829 Vib (Bot) 5 0.588602D+00 -0.230178 -0.530005 Vib (Bot) 6 0.501583D+00 -0.299657 -0.689987 Vib (Bot) 7 0.297421D+00 -0.526628 -1.212605 Vib (V=0) 0.522554D+02 1.718131 3.956143 Vib (V=0) 1 0.309399D+01 0.490519 1.129462 Vib (V=0) 2 0.296031D+01 0.471338 1.085295 Vib (V=0) 3 0.165658D+01 0.219211 0.504753 Vib (V=0) 4 0.159355D+01 0.202367 0.465967 Vib (V=0) 5 0.127230D+01 0.104591 0.240829 Vib (V=0) 6 0.120823D+01 0.082148 0.189154 Vib (V=0) 7 0.108177D+01 0.034136 0.078601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364292D+08 7.561449 17.410880 Rotational 0.127088D+06 5.104106 11.752637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040008 -0.000023306 -0.000046524 2 6 -0.000004812 0.000003327 0.000044939 3 6 -0.000017063 -0.000015862 -0.000012479 4 1 -0.000000363 -0.000003914 -0.000009906 5 1 -0.000002877 0.000011150 0.000006923 6 1 -0.000003923 -0.000000363 -0.000000548 7 1 0.000004170 -0.000011194 -0.000013872 8 1 0.000009828 0.000012118 -0.000001860 9 6 -0.000010075 -0.000040024 0.000027115 10 6 -0.000011228 0.000025348 -0.000019865 11 1 -0.000009680 -0.000004235 0.000000853 12 1 0.000012496 0.000007350 0.000000181 13 1 0.000015738 0.000019274 0.000005224 14 1 -0.000011279 0.000028490 0.000012442 15 1 -0.000010941 -0.000008158 0.000007376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046524 RMS 0.000017548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033877 RMS 0.000010185 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.00233 0.00274 0.01907 0.03091 Eigenvalues --- 0.03447 0.03883 0.03896 0.04128 0.04328 Eigenvalues --- 0.04541 0.04567 0.07048 0.07763 0.09837 Eigenvalues --- 0.10535 0.11313 0.12081 0.12178 0.13299 Eigenvalues --- 0.13500 0.15790 0.16132 0.17460 0.21674 Eigenvalues --- 0.26893 0.28930 0.30613 0.31985 0.32224 Eigenvalues --- 0.32849 0.33009 0.33114 0.33436 0.34106 Eigenvalues --- 0.34410 0.35217 0.35696 0.62047 Angle between quadratic step and forces= 74.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031345 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90510 0.00001 0.00000 0.00010 0.00010 2.90520 R2 2.83484 -0.00000 0.00000 0.00001 0.00001 2.83484 R3 2.07485 -0.00003 0.00000 -0.00011 -0.00011 2.07474 R4 2.06909 -0.00001 0.00000 -0.00005 -0.00005 2.06904 R5 2.88936 -0.00003 0.00000 -0.00011 -0.00011 2.88925 R6 2.06844 -0.00002 0.00000 -0.00005 -0.00005 2.06839 R7 2.07023 -0.00002 0.00000 -0.00005 -0.00005 2.07018 R8 2.06445 -0.00001 0.00000 -0.00002 -0.00002 2.06443 R9 2.06673 -0.00001 0.00000 -0.00004 -0.00004 2.06670 R10 2.06655 -0.00000 0.00000 -0.00000 -0.00000 2.06655 R11 2.50966 0.00003 0.00000 0.00005 0.00005 2.50971 R12 2.05799 -0.00002 0.00000 -0.00007 -0.00007 2.05792 R13 2.05131 -0.00001 0.00000 -0.00003 -0.00003 2.05129 R14 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 A1 1.97562 -0.00003 0.00000 -0.00019 -0.00019 1.97542 A2 1.89246 0.00000 0.00000 0.00004 0.00004 1.89249 A3 1.91454 0.00001 0.00000 -0.00003 -0.00003 1.91451 A4 1.90425 0.00001 0.00000 0.00016 0.00016 1.90441 A5 1.91370 0.00001 0.00000 -0.00001 -0.00001 1.91369 A6 1.85954 -0.00000 0.00000 0.00006 0.00006 1.85959 A7 1.97064 -0.00001 0.00000 -0.00002 -0.00002 1.97062 A8 1.90143 -0.00001 0.00000 -0.00010 -0.00010 1.90133 A9 1.90526 0.00001 0.00000 0.00001 0.00001 1.90526 A10 1.91713 0.00001 0.00000 0.00007 0.00007 1.91720 A11 1.91263 -0.00000 0.00000 0.00001 0.00001 1.91263 A12 1.85299 -0.00000 0.00000 0.00003 0.00003 1.85302 A13 1.94312 -0.00000 0.00000 0.00001 0.00001 1.94313 A14 1.94116 0.00001 0.00000 0.00006 0.00006 1.94122 A15 1.94084 -0.00001 0.00000 -0.00002 -0.00002 1.94082 A16 1.87973 -0.00000 0.00000 -0.00004 -0.00004 1.87968 A17 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87883 A18 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87711 A19 2.18991 -0.00001 0.00000 -0.00004 -0.00004 2.18987 A20 2.02105 -0.00001 0.00000 -0.00004 -0.00004 2.02101 A21 2.07217 0.00001 0.00000 0.00008 0.00008 2.07225 A22 2.12110 0.00000 0.00000 0.00002 0.00002 2.12112 A23 2.12339 0.00001 0.00000 0.00005 0.00005 2.12344 A24 2.03869 -0.00001 0.00000 -0.00007 -0.00007 2.03862 D1 3.10610 0.00000 0.00000 0.00021 0.00021 3.10631 D2 -1.04217 0.00000 0.00000 0.00022 0.00022 -1.04194 D3 0.97419 0.00000 0.00000 0.00021 0.00021 0.97439 D4 0.99064 -0.00000 0.00000 0.00012 0.00012 0.99076 D5 3.12556 0.00000 0.00000 0.00013 0.00013 3.12569 D6 -1.14127 0.00000 0.00000 0.00011 0.00011 -1.14116 D7 -1.03360 -0.00000 0.00000 0.00004 0.00004 -1.03356 D8 1.10132 -0.00000 0.00000 0.00005 0.00005 1.10137 D9 3.11767 -0.00000 0.00000 0.00004 0.00004 3.11771 D10 2.09230 -0.00000 0.00000 0.00038 0.00038 2.09267 D11 -1.03838 0.00000 0.00000 0.00056 0.00056 -1.03782 D12 -2.08210 -0.00000 0.00000 0.00041 0.00041 -2.08169 D13 1.07041 -0.00000 0.00000 0.00059 0.00059 1.07100 D14 -0.05165 0.00000 0.00000 0.00056 0.00056 -0.05110 D15 3.10085 0.00001 0.00000 0.00074 0.00074 3.10159 D16 3.13820 -0.00000 0.00000 0.00029 0.00029 3.13849 D17 -1.04853 -0.00000 0.00000 0.00028 0.00028 -1.04825 D18 1.04309 -0.00000 0.00000 0.00030 0.00030 1.04338 D19 1.01209 0.00000 0.00000 0.00038 0.00038 1.01247 D20 3.10855 0.00000 0.00000 0.00037 0.00037 3.10892 D21 -1.08302 0.00000 0.00000 0.00039 0.00039 -1.08263 D22 -1.01722 -0.00000 0.00000 0.00029 0.00029 -1.01693 D23 1.07924 -0.00000 0.00000 0.00028 0.00028 1.07952 D24 -3.11233 0.00000 0.00000 0.00030 0.00030 -3.11203 D25 0.00959 0.00000 0.00000 0.00006 0.00006 0.00965 D26 -3.13530 0.00000 0.00000 0.00008 0.00008 -3.13522 D27 3.13998 -0.00000 0.00000 -0.00013 -0.00013 3.13985 D28 -0.00491 -0.00000 0.00000 -0.00011 -0.00011 -0.00502 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.983818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5001 -DE/DX = 0.0 ! ! R3 R(1,14) 1.098 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3281 -DE/DX = 0.0 ! ! R12 R(9,13) 1.089 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0855 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1945 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.4297 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6949 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.1055 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.6469 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5436 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9094 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9439 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1632 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8435 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.5854 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1685 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3327 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2203 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2019 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7003 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6493 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.551 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.4725 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.7978 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.7268 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.53 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.6612 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.8085 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 177.9662 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.7117 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 55.8168 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.7595 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.0816 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -65.3899 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.2211 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 63.1009 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 178.6294 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 119.8797 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -59.495 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -119.2956 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 61.3298 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) -2.9596 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) 177.6657 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8054 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.0765 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7644 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 57.9888 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.1069 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.0522 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.2825 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.8356 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.3234 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.5496 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -179.6392 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 179.9076 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) -0.2812 -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 0.173320D+00 0.440535D+00 0.146947D+01 x 0.100731D+00 0.256033D+00 0.854034D+00 y -0.630088D-01 -0.160152D+00 -0.534211D+00 z 0.126186D+00 0.320732D+00 0.106985D+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 0.639031D+02 0.946946D+01 0.105362D+02 aniso 0.272566D+02 0.403902D+01 0.449401D+01 xx 0.661965D+02 0.980931D+01 0.109143D+02 yx -0.432620D+01 -0.641077D+00 -0.713294D+00 yy 0.583323D+02 0.864396D+01 0.961770D+01 zx 0.122522D+02 0.181560D+01 0.202012D+01 zy -0.743576D+01 -0.110187D+01 -0.122599D+01 zz 0.671805D+02 0.995512D+01 0.110766D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 -1.68840718 1.05612455 2.11506786 6 -0.20087592 1.79043055 4.48075171 1 -1.44514751 2.53974415 5.94782067 1 0.79558649 0.16239401 5.27317985 1 1.21065094 3.23892674 4.05639884 1 -2.71811099 2.69917362 1.39497784 1 -3.12298650 -0.35308798 2.60695837 6 -1.45746071 -0.80969033 -2.29270726 6 -1.17216995 0.12415012 -4.60461969 1 0.20677002 1.58842896 -5.00747653 1 -2.29901941 -0.54165167 -6.17933288 1 -2.86931491 -2.27508124 -1.98509474 1 1.04802591 -1.62697669 0.74805759 1 1.41191340 1.41404558 -0.53675497 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.173320D+00 0.440535D+00 0.146947D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.173320D+00 0.440535D+00 0.146947D+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 0.639031D+02 0.946946D+01 0.105362D+02 aniso 0.272566D+02 0.403902D+01 0.449401D+01 xx 0.551590D+02 0.817373D+01 0.909450D+01 yx 0.199848D+01 0.296145D+00 0.329506D+00 yy 0.547386D+02 0.811142D+01 0.902517D+01 zx 0.169625D+01 0.251358D+00 0.279674D+00 zy 0.433517D+00 0.642407D-01 0.714774D-01 zz 0.818117D+02 0.121232D+02 0.134889D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H10 1-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1.53731 4894\C,1.40838025,0.,2.1325117261\H,1.3783231567,0.0034564466,3.224555 176\H,1.970990186,-0.8836034878,1.818149041\H,1.9725338568,0.880851774 4,1.8135641297\H,-0.5535431809,0.8748731978,1.8926586816\H,-0.55065501 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BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 13 minutes 35.4 seconds. Elapsed time: 0 days 0 hours 13 minutes 38.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:42:07 2024.