Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262181/Gau-110272.inp" -scrdir="/scratch/webmo-1704971/262181/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 110274. 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-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=3 68.0 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=368000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 cis 2-pentene C1 (H2O, 95 C) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5005 B2 1.33299 B3 1.50233 B4 1.53606 B5 1.09268 B6 1.09324 B7 1.09243 B8 1.09176 B9 1.097 B10 1.08869 B11 1.08765 B12 1.09479 B13 1.09502 B14 1.08977 A1 127.98859 A2 128.23143 A3 112.53484 A4 111.07933 A5 111.10397 A6 110.98582 A7 109.56966 A8 108.61486 A9 114.61639 A10 114.85068 A11 110.66654 A12 110.70236 A13 113.01694 D1 -0.5656 D2 -120.98224 D3 -177.17337 D4 -57.20732 D5 62.49248 D6 58.84799 D7 -56.74665 D8 58.3779 D9 179.80018 D10 122.79515 D11 -119.34861 D12 1.67107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 estimate D2E/DX2 ! ! R2 R(1,13) 1.0948 estimate D2E/DX2 ! ! R3 R(1,14) 1.095 estimate D2E/DX2 ! ! R4 R(1,15) 1.0898 estimate D2E/DX2 ! ! R5 R(2,3) 1.333 estimate D2E/DX2 ! ! R6 R(2,12) 1.0877 estimate D2E/DX2 ! ! R7 R(3,4) 1.5023 estimate D2E/DX2 ! ! R8 R(3,11) 1.0887 estimate D2E/DX2 ! ! R9 R(4,5) 1.5361 estimate D2E/DX2 ! ! R10 R(4,9) 1.0918 estimate D2E/DX2 ! ! R11 R(4,10) 1.097 estimate D2E/DX2 ! ! R12 R(5,6) 1.0927 estimate D2E/DX2 ! ! R13 R(5,7) 1.0932 estimate D2E/DX2 ! ! R14 R(5,8) 1.0924 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.6665 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.7024 estimate D2E/DX2 ! ! A3 A(2,1,15) 113.0169 estimate D2E/DX2 ! ! A4 A(13,1,14) 106.5106 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.8865 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.7856 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.9886 estimate D2E/DX2 ! ! A8 A(1,2,12) 114.8507 estimate D2E/DX2 ! ! A9 A(3,2,12) 117.1605 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.2314 estimate D2E/DX2 ! ! A11 A(2,3,11) 117.1493 estimate D2E/DX2 ! ! A12 A(4,3,11) 114.6164 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.5348 estimate D2E/DX2 ! ! A14 A(3,4,9) 110.9788 estimate D2E/DX2 ! ! A15 A(3,4,10) 108.7212 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.5697 estimate D2E/DX2 ! ! A17 A(5,4,10) 108.6149 estimate D2E/DX2 ! ! A18 A(9,4,10) 106.1906 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.0793 estimate D2E/DX2 ! ! A20 A(4,5,7) 111.104 estimate D2E/DX2 ! ! A21 A(4,5,8) 110.9858 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.7764 estimate D2E/DX2 ! ! A23 A(6,5,8) 108.1304 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.6147 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 122.7952 estimate D2E/DX2 ! ! D2 D(13,1,2,12) -57.4047 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -119.3486 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 60.4516 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 1.6711 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -178.5288 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.5656 estimate D2E/DX2 ! ! D8 D(1,2,3,11) -179.9119 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 179.6382 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 0.2919 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -120.9822 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 2.2125 estimate D2E/DX2 ! ! D13 D(2,3,4,10) 118.6523 estimate D2E/DX2 ! ! D14 D(11,3,4,5) 58.3779 estimate D2E/DX2 ! ! D15 D(11,3,4,9) -178.4274 estimate D2E/DX2 ! ! D16 D(11,3,4,10) -61.9876 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -177.1734 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -57.2073 estimate D2E/DX2 ! ! D19 D(3,4,5,8) 62.4925 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 58.848 estimate D2E/DX2 ! ! D21 D(9,4,5,7) 178.814 estimate D2E/DX2 ! ! D22 D(9,4,5,8) -61.4862 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -56.7466 estimate D2E/DX2 ! ! D24 D(10,4,5,7) 63.2194 estimate D2E/DX2 ! ! D25 D(10,4,5,8) -177.0808 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= 73 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 1.500505 3 6 0 1.050571 0.000000 2.320964 4 6 0 2.509625 -0.011649 1.963163 5 6 0 3.247942 -1.228047 2.541730 6 1 0 4.314912 -1.187064 2.309692 7 1 0 3.144269 -1.270806 3.629203 8 1 0 2.847024 -2.159110 2.134564 9 1 0 2.646830 0.018449 0.880478 10 1 0 2.975791 0.900355 2.356036 11 1 0 0.845839 -0.001490 3.390229 12 1 0 -0.986938 0.003442 1.957597 13 1 0 -0.554821 -0.861074 -0.386383 14 1 0 -0.502039 0.892847 -0.387104 15 1 0 1.002583 -0.029249 -0.426102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500505 0.000000 3 C 2.547660 1.332986 0.000000 4 C 3.186278 2.551942 1.502331 0.000000 5 C 4.303210 3.625104 2.526911 1.536058 0.000000 6 H 5.036096 4.547788 3.473496 2.181913 1.092679 7 H 4.967141 4.004089 2.776690 2.182644 1.093240 8 H 4.162170 3.628957 2.814914 2.180551 1.092427 9 H 2.789496 2.718544 2.150205 1.091759 2.162140 10 H 3.900882 3.224578 2.125639 1.097001 2.153751 11 H 3.494152 2.070387 1.088690 2.191987 2.827453 12 H 2.192315 1.087655 2.069660 3.496601 4.448819 13 H 1.094791 2.147003 3.263198 3.953824 4.813473 14 H 1.095019 2.147623 3.246753 3.925811 5.209474 15 H 1.089767 2.172060 2.747641 2.824903 3.909831 6 7 8 9 10 6 H 0.000000 7 H 1.765935 0.000000 8 H 1.769248 1.763911 0.000000 9 H 2.505677 3.076542 2.520827 0.000000 10 H 2.480466 2.522554 3.070172 1.750213 0.000000 11 H 3.821991 2.636485 3.199494 3.089145 2.533688 12 H 5.445264 4.635175 4.405362 3.790077 4.082454 13 H 5.575786 5.475041 4.428614 3.553739 4.805072 14 H 5.899301 5.840177 5.185505 3.505240 4.429467 15 H 4.449340 4.751187 3.807266 2.100708 3.535252 11 12 13 14 15 11 H 0.000000 12 H 2.326269 0.000000 13 H 4.118680 2.535420 0.000000 14 H 4.109119 2.554171 1.754715 0.000000 15 H 3.819650 3.105042 1.766074 1.765125 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 2.072253 -0.671818 -0.086102 2 6 0 1.303020 0.615299 -0.142008 3 6 0 0.014099 0.813464 0.134155 4 6 0 -1.011114 -0.197766 0.562348 5 6 0 -2.200776 -0.276337 -0.406159 6 1 0 -2.954160 -0.981489 -0.046826 7 1 0 -2.682523 0.698664 -0.517810 8 1 0 -1.877163 -0.600677 -1.397862 9 1 0 -0.562479 -1.187083 0.671510 10 1 0 -1.385759 0.079471 1.555420 11 1 0 -0.365191 1.828932 0.033118 12 1 0 1.885212 1.483000 -0.443902 13 1 0 2.528688 -0.891629 -1.056627 14 1 0 2.893244 -0.601119 0.635038 15 1 0 1.455243 -1.525123 0.194540 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2790964 2.5512864 2.3346062 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 171.0880671450 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.072253 -0.671818 -0.086102 2 C 2 1.9255 1.100 1.303020 0.615299 -0.142008 3 C 3 1.9255 1.100 0.014099 0.813464 0.134155 4 C 4 1.9255 1.100 -1.011114 -0.197766 0.562348 5 C 5 1.9255 1.100 -2.200776 -0.276337 -0.406159 6 H 6 1.4430 1.100 -2.954160 -0.981489 -0.046826 7 H 7 1.4430 1.100 -2.682523 0.698664 -0.517810 8 H 8 1.4430 1.100 -1.877163 -0.600677 -1.397862 9 H 9 1.4430 1.100 -0.562479 -1.187083 0.671510 10 H 10 1.4430 1.100 -1.385759 0.079471 1.555420 11 H 11 1.4430 1.100 -0.365191 1.828932 0.033118 12 H 12 1.4430 1.100 1.885212 1.483000 -0.443902 13 H 13 1.4430 1.100 2.528688 -0.891629 -1.056627 14 H 14 1.4430 1.100 2.893244 -0.601119 0.635038 15 H 15 1.4430 1.100 1.455243 -1.525123 0.194540 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.60D-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. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1148 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 918 336. Error on total polarization charges = 0.01430 SCF Done: E(RB3LYP) = -196.602640123 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -- -10.16794 -10.16775 -10.16446 -10.16229 -10.15825 Alpha occ. eigenvalues -- -0.80735 -0.75281 -0.68463 -0.61982 -0.52811 Alpha occ. eigenvalues -- -0.48318 -0.43743 -0.42947 -0.41152 -0.38470 Alpha occ. eigenvalues -- -0.37275 -0.37022 -0.34349 -0.32577 -0.24959 Alpha virt. eigenvalues -- 0.00290 0.01163 0.02551 0.02868 0.03746 Alpha virt. eigenvalues -- 0.05166 0.05515 0.06364 0.07022 0.07480 Alpha virt. eigenvalues -- 0.09027 0.09408 0.10128 0.10736 0.11626 Alpha virt. eigenvalues -- 0.13542 0.14622 0.14897 0.15099 0.16450 Alpha virt. eigenvalues -- 0.17981 0.18181 0.18940 0.20826 0.21411 Alpha virt. eigenvalues -- 0.22846 0.23464 0.23783 0.25020 0.25449 Alpha virt. eigenvalues -- 0.25925 0.26834 0.30484 0.33477 0.40357 Alpha virt. eigenvalues -- 0.40446 0.41340 0.42461 0.43128 0.44683 Alpha virt. eigenvalues -- 0.47316 0.48228 0.51552 0.52602 0.53812 Alpha virt. eigenvalues -- 0.54046 0.56258 0.57548 0.58985 0.61098 Alpha virt. eigenvalues -- 0.62267 0.62384 0.63792 0.64697 0.64788 Alpha virt. eigenvalues -- 0.65107 0.69274 0.70257 0.71337 0.73146 Alpha virt. eigenvalues -- 0.74152 0.75371 0.76461 0.78061 0.80861 Alpha virt. eigenvalues -- 0.84304 0.84757 0.89725 0.92794 0.95860 Alpha virt. eigenvalues -- 0.97291 1.03133 1.03966 1.06520 1.07931 Alpha virt. eigenvalues -- 1.12357 1.16053 1.18101 1.22120 1.23525 Alpha virt. eigenvalues -- 1.26314 1.27712 1.30554 1.32324 1.37691 Alpha virt. eigenvalues -- 1.40955 1.43956 1.45194 1.47879 1.48553 Alpha virt. eigenvalues -- 1.52239 1.60834 1.67198 1.73312 1.74729 Alpha virt. eigenvalues -- 1.76287 1.79868 1.83740 1.85728 1.92698 Alpha virt. eigenvalues -- 1.97364 2.03851 2.07626 2.15261 2.16984 Alpha virt. eigenvalues -- 2.19259 2.20731 2.23916 2.25019 2.30113 Alpha virt. eigenvalues -- 2.30753 2.33549 2.34418 2.36308 2.39334 Alpha virt. eigenvalues -- 2.43135 2.46072 2.53775 2.54545 2.56698 Alpha virt. eigenvalues -- 2.62739 2.65312 2.66245 2.67840 2.73093 Alpha virt. eigenvalues -- 2.76996 2.78625 2.80265 2.83867 2.86066 Alpha virt. eigenvalues -- 2.92708 3.00376 3.03281 3.13859 3.16126 Alpha virt. eigenvalues -- 3.18347 3.21263 3.24744 3.25505 3.29025 Alpha virt. eigenvalues -- 3.30407 3.34198 3.37635 3.39415 3.41143 Alpha virt. eigenvalues -- 3.44416 3.45015 3.49232 3.51197 3.54584 Alpha virt. eigenvalues -- 3.56017 3.59075 3.60428 3.62376 3.64807 Alpha virt. eigenvalues -- 3.72398 3.75378 3.77577 3.82242 3.88600 Alpha virt. eigenvalues -- 3.96566 4.21469 4.22444 4.23882 4.24619 Alpha virt. eigenvalues -- 4.31849 4.42744 4.45025 4.50019 4.91774 Alpha virt. eigenvalues -- 23.73531 23.92200 23.99292 24.04673 24.21992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132237 0.264910 0.001035 -0.113344 0.004529 0.000592 2 C 0.264910 4.930324 0.579726 -0.016968 0.034127 -0.006014 3 C 0.001035 0.579726 5.032489 0.212195 -0.042518 0.027657 4 C -0.113344 -0.016968 0.212195 5.138348 0.199941 -0.040103 5 C 0.004529 0.034127 -0.042518 0.199941 5.089971 0.396826 6 H 0.000592 -0.006014 0.027657 -0.040103 0.396826 0.571709 7 H -0.001123 0.007425 -0.018826 -0.056886 0.441110 -0.029202 8 H 0.000108 -0.001187 -0.010070 -0.028144 0.413620 -0.028427 9 H -0.008528 0.016499 -0.078893 0.421826 -0.017530 -0.005163 10 H 0.004525 -0.008351 -0.043927 0.450770 -0.069249 -0.004802 11 H 0.012604 -0.031995 0.401995 -0.059137 -0.001876 -0.000453 12 H -0.051363 0.410625 -0.044785 0.010914 -0.001000 0.000029 13 H 0.405276 -0.032957 -0.013414 0.003258 0.001622 -0.000013 14 H 0.411810 -0.047179 -0.001303 0.005073 -0.002261 0.000004 15 H 0.430016 -0.070375 0.016650 -0.012091 0.001062 0.000036 7 8 9 10 11 12 1 C -0.001123 0.000108 -0.008528 0.004525 0.012604 -0.051363 2 C 0.007425 -0.001187 0.016499 -0.008351 -0.031995 0.410625 3 C -0.018826 -0.010070 -0.078893 -0.043927 0.401995 -0.044785 4 C -0.056886 -0.028144 0.421826 0.450770 -0.059137 0.010914 5 C 0.441110 0.413620 -0.017530 -0.069249 -0.001876 -0.001000 6 H -0.029202 -0.028427 -0.005163 -0.004802 -0.000453 0.000029 7 H 0.567475 -0.033865 0.007442 -0.005849 0.003827 -0.000040 8 H -0.033865 0.569173 -0.007048 0.007865 0.000163 -0.000076 9 H 0.007442 -0.007048 0.606006 -0.040425 0.007692 -0.000172 10 H -0.005849 0.007865 -0.040425 0.602176 -0.004416 -0.000310 11 H 0.003827 0.000163 0.007692 -0.004416 0.599403 -0.013651 12 H -0.000040 -0.000076 -0.000172 -0.000310 -0.013651 0.599929 13 H 0.000008 -0.000080 0.000130 -0.000160 -0.000151 -0.003144 14 H 0.000002 0.000009 -0.000379 0.000257 -0.000323 -0.002611 15 H 0.000000 0.000034 0.006576 -0.000173 -0.000153 0.006817 13 14 15 1 C 0.405276 0.411810 0.430016 2 C -0.032957 -0.047179 -0.070375 3 C -0.013414 -0.001303 0.016650 4 C 0.003258 0.005073 -0.012091 5 C 0.001622 -0.002261 0.001062 6 H -0.000013 0.000004 0.000036 7 H 0.000008 0.000002 0.000000 8 H -0.000080 0.000009 0.000034 9 H 0.000130 -0.000379 0.006576 10 H -0.000160 0.000257 -0.000173 11 H -0.000151 -0.000323 -0.000153 12 H -0.003144 -0.002611 0.006817 13 H 0.575160 -0.036073 -0.028525 14 H -0.036073 0.573193 -0.029285 15 H -0.028525 -0.029285 0.566708 Mulliken charges: 1 1 C -0.493283 2 C -0.028610 3 C -0.018009 4 C -0.115652 5 C -0.448373 6 H 0.117324 7 H 0.118501 8 H 0.117924 9 H 0.091965 10 H 0.112071 11 H 0.086471 12 H 0.088836 13 H 0.129064 14 H 0.129067 15 H 0.112704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122449 2 C 0.060227 3 C 0.068461 4 C 0.088385 5 C -0.094624 Electronic spatial extent (au): = 593.4395 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.3779 Z= 0.1085 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1225 YY= -33.0327 ZZ= -35.0868 XY= -0.4127 XZ= -1.0606 YZ= -0.3366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2915 YY= 0.3813 ZZ= -1.6728 XY= -0.4127 XZ= -1.0606 YZ= -0.3366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4512 YYY= 0.6378 ZZZ= 0.3464 XYY= -0.8811 XXY= 0.4487 XXZ= 0.5457 XZZ= -0.1517 YZZ= -1.8343 YYZ= -0.5018 XYZ= -0.5918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.4825 YYYY= -141.9026 ZZZZ= -89.0104 XXXY= 2.0446 XXXZ= -4.6958 YYYX= 0.2797 YYYZ= -2.8528 ZZZX= -3.3838 ZZZY= 1.7548 XXYY= -123.5647 XXZZ= -115.1921 YYZZ= -41.4141 XXYZ= -1.8760 YYXZ= -2.1486 ZZXY= -1.8456 N-N= 1.710880671450D+02 E-N=-7.970143767200D+02 KE= 1.956174704196D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000288526 -0.000010180 -0.000472197 2 6 -0.001172151 0.000043579 -0.000884172 3 6 0.001047392 -0.000058381 0.001057875 4 6 0.000388182 0.000225992 -0.000488794 5 6 0.000051914 0.000042097 0.000407329 6 1 -0.000117139 0.000063819 -0.000138008 7 1 -0.000042594 0.000156192 0.000083421 8 1 0.000031493 -0.000172586 -0.000270221 9 1 -0.000018824 -0.000105802 0.000057340 10 1 0.000026195 -0.000195886 0.000208650 11 1 0.000050409 0.000001626 0.000243904 12 1 -0.000242676 0.000006441 0.000018658 13 1 -0.000163559 0.000131702 0.000070350 14 1 -0.000188590 -0.000114857 0.000052782 15 1 0.000061421 -0.000013757 0.000053081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172151 RMS 0.000358839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833115 RMS 0.000257699 Search for a local minimum. Step number 1 out of a maximum of 73 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 --- 0.00289 0.00735 0.00759 0.01654 0.01667 Eigenvalues --- 0.02975 0.04064 0.05432 0.05450 0.05472 Eigenvalues --- 0.06956 0.07316 0.09371 0.12860 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21923 0.22000 0.22000 Eigenvalues --- 0.28871 0.32134 0.32324 0.34016 0.34239 Eigenvalues --- 0.34265 0.34441 0.34505 0.34534 0.34610 Eigenvalues --- 0.34840 0.34965 0.35085 0.58806 RFO step: Lambda=-1.22749897D-05 EMin= 2.88966271D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288401 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83554 0.00030 0.00000 0.00092 0.00092 2.83646 R2 2.06885 -0.00004 0.00000 -0.00013 -0.00013 2.06873 R3 2.06929 -0.00003 0.00000 -0.00008 -0.00008 2.06921 R4 2.05936 0.00004 0.00000 0.00010 0.00010 2.05946 R5 2.51898 0.00183 0.00000 0.00312 0.00312 2.52210 R6 2.05537 0.00023 0.00000 0.00065 0.00065 2.05602 R7 2.83899 0.00034 0.00000 0.00107 0.00107 2.84006 R8 2.05733 0.00023 0.00000 0.00066 0.00066 2.05798 R9 2.90273 -0.00008 0.00000 -0.00027 -0.00027 2.90246 R10 2.06313 -0.00006 0.00000 -0.00018 -0.00018 2.06295 R11 2.07303 -0.00008 0.00000 -0.00023 -0.00023 2.07281 R12 2.06486 -0.00008 0.00000 -0.00024 -0.00024 2.06462 R13 2.06592 0.00008 0.00000 0.00024 0.00024 2.06616 R14 2.06439 0.00023 0.00000 0.00068 0.00068 2.06507 A1 1.93150 -0.00010 0.00000 -0.00093 -0.00093 1.93057 A2 1.93212 -0.00007 0.00000 -0.00064 -0.00064 1.93148 A3 1.97252 -0.00000 0.00000 0.00053 0.00053 1.97305 A4 1.85896 -0.00010 0.00000 -0.00173 -0.00173 1.85723 A5 1.88298 0.00013 0.00000 0.00126 0.00126 1.88424 A6 1.88121 0.00014 0.00000 0.00146 0.00146 1.88267 A7 2.23382 0.00010 0.00000 0.00046 0.00046 2.23428 A8 2.00452 -0.00014 0.00000 -0.00078 -0.00078 2.00375 A9 2.04484 0.00004 0.00000 0.00032 0.00032 2.04516 A10 2.23806 0.00003 0.00000 0.00015 0.00015 2.23821 A11 2.04464 0.00008 0.00000 0.00054 0.00054 2.04518 A12 2.00043 -0.00011 0.00000 -0.00068 -0.00068 1.99975 A13 1.96410 -0.00000 0.00000 -0.00034 -0.00035 1.96376 A14 1.93695 0.00004 0.00000 0.00108 0.00108 1.93802 A15 1.89754 0.00003 0.00000 -0.00050 -0.00051 1.89704 A16 1.91235 -0.00000 0.00000 0.00038 0.00038 1.91273 A17 1.89569 -0.00018 0.00000 -0.00230 -0.00230 1.89339 A18 1.85338 0.00011 0.00000 0.00172 0.00172 1.85510 A19 1.93870 -0.00020 0.00000 -0.00176 -0.00176 1.93694 A20 1.93913 -0.00014 0.00000 -0.00041 -0.00041 1.93872 A21 1.93707 0.00002 0.00000 0.00016 0.00016 1.93723 A22 1.88105 0.00017 0.00000 0.00093 0.00093 1.88199 A23 1.88723 0.00000 0.00000 -0.00085 -0.00085 1.88638 A24 1.87823 0.00017 0.00000 0.00205 0.00205 1.88028 D1 2.14318 0.00010 0.00000 0.00113 0.00113 2.14430 D2 -1.00190 0.00011 0.00000 0.00174 0.00174 -1.00016 D3 -2.08303 -0.00013 0.00000 -0.00200 -0.00200 -2.08502 D4 1.05508 -0.00011 0.00000 -0.00138 -0.00138 1.05369 D5 0.02917 0.00001 0.00000 -0.00021 -0.00021 0.02896 D6 -3.11591 0.00002 0.00000 0.00041 0.00041 -3.11551 D7 -0.00987 0.00003 0.00000 0.00128 0.00128 -0.00859 D8 -3.14005 0.00002 0.00000 0.00047 0.00047 -3.13958 D9 3.13528 0.00002 0.00000 0.00066 0.00066 3.13593 D10 0.00510 0.00001 0.00000 -0.00015 -0.00015 0.00494 D11 -2.11154 -0.00008 0.00000 -0.00157 -0.00157 -2.11311 D12 0.03861 -0.00006 0.00000 -0.00052 -0.00052 0.03809 D13 2.07087 0.00012 0.00000 0.00188 0.00188 2.07275 D14 1.01889 -0.00007 0.00000 -0.00077 -0.00077 1.01812 D15 -3.11415 -0.00004 0.00000 0.00027 0.00027 -3.11387 D16 -1.08189 0.00014 0.00000 0.00268 0.00268 -1.07921 D17 -3.09226 0.00002 0.00000 0.00449 0.00449 -3.08777 D18 -0.99846 0.00001 0.00000 0.00422 0.00422 -0.99424 D19 1.09070 0.00014 0.00000 0.00664 0.00663 1.09733 D20 1.02709 -0.00003 0.00000 0.00306 0.00306 1.03015 D21 3.12089 -0.00004 0.00000 0.00279 0.00279 3.12369 D22 -1.07314 0.00009 0.00000 0.00521 0.00521 -1.06793 D23 -0.99042 -0.00006 0.00000 0.00208 0.00208 -0.98834 D24 1.10339 -0.00008 0.00000 0.00181 0.00181 1.10520 D25 -3.09064 0.00006 0.00000 0.00422 0.00423 -3.08642 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.009209 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-6.135780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001563 0.000101 -0.001291 2 6 0 -0.000579 0.000841 1.499700 3 6 0 1.051454 -0.000119 2.320966 4 6 0 2.511036 -0.012333 1.962960 5 6 0 3.248697 -1.228302 2.542878 6 1 0 4.316070 -1.184065 2.313905 7 1 0 3.141047 -1.271843 3.630059 8 1 0 2.851897 -2.159728 2.131564 9 1 0 2.649352 0.017693 0.880510 10 1 0 2.977545 0.898366 2.358115 11 1 0 0.847442 -0.001272 3.390723 12 1 0 -0.987882 0.005187 1.956815 13 1 0 -0.558881 -0.860063 -0.385910 14 1 0 -0.504581 0.892588 -0.387833 15 1 0 1.000531 -0.030447 -0.428591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500991 0.000000 3 C 2.549847 1.334636 0.000000 4 C 3.189293 2.554015 1.502896 0.000000 5 C 4.306502 3.627232 2.526966 1.535914 0.000000 6 H 5.040271 4.549768 3.472679 2.180428 1.092552 7 H 4.967951 4.003495 2.774420 2.182315 1.093365 8 H 4.166073 3.633721 2.818045 2.180807 1.092787 9 H 2.793784 2.721363 2.151397 1.091664 2.162218 10 H 3.904966 3.226709 2.125672 1.096882 2.151831 11 H 3.496651 2.072466 1.089037 2.192299 2.826743 12 H 2.192495 1.087999 2.071600 3.498967 4.451244 13 H 1.094723 2.146714 3.264945 3.957301 4.817785 14 H 1.094978 2.147559 3.248963 3.929256 5.212901 15 H 1.089822 2.172903 2.750196 2.828687 3.913915 6 7 8 9 10 6 H 0.000000 7 H 1.766535 0.000000 8 H 1.768889 1.765626 0.000000 9 H 2.505353 3.076473 2.519389 0.000000 10 H 2.475908 2.520789 3.069047 1.751174 0.000000 11 H 3.819675 2.632918 3.203476 3.090050 2.532384 12 H 5.447361 4.634502 4.411496 3.793160 4.084535 13 H 5.582037 5.476043 4.433984 3.559078 4.809164 14 H 5.903436 5.841132 5.189407 3.510189 4.434576 15 H 4.454763 4.753474 3.809959 2.105866 3.540764 11 12 13 14 15 11 H 0.000000 12 H 2.329066 0.000000 13 H 4.120465 2.533982 0.000000 14 H 4.111500 2.553123 1.753493 0.000000 15 H 3.822493 3.105676 1.766876 1.766075 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 2.074364 -0.671699 -0.085917 2 6 0 1.304055 0.615357 -0.141462 3 6 0 0.013226 0.813256 0.133945 4 6 0 -1.012349 -0.198485 0.562049 5 6 0 -2.201935 -0.276076 -0.406402 6 1 0 -2.956404 -0.978171 -0.043760 7 1 0 -2.680559 0.700330 -0.520404 8 1 0 -1.879515 -0.606375 -1.396922 9 1 0 -0.564635 -1.188037 0.671914 10 1 0 -1.388912 0.080655 1.553730 11 1 0 -0.366974 1.828763 0.032964 12 1 0 1.886653 1.483382 -0.442882 13 1 0 2.532320 -0.888957 -1.056223 14 1 0 2.895696 -0.599695 0.634642 15 1 0 1.458165 -1.526009 0.193660 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2824836 2.5475904 2.3313968 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 171.0154791239 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.074364 -0.671699 -0.085917 2 C 2 1.9255 1.100 1.304055 0.615357 -0.141462 3 C 3 1.9255 1.100 0.013226 0.813256 0.133945 4 C 4 1.9255 1.100 -1.012349 -0.198485 0.562049 5 C 5 1.9255 1.100 -2.201935 -0.276076 -0.406402 6 H 6 1.4430 1.100 -2.956404 -0.978171 -0.043760 7 H 7 1.4430 1.100 -2.680559 0.700330 -0.520404 8 H 8 1.4430 1.100 -1.879515 -0.606375 -1.396922 9 H 9 1.4430 1.100 -0.564635 -1.188037 0.671914 10 H 10 1.4430 1.100 -1.388912 0.080655 1.553730 11 H 11 1.4430 1.100 -0.366974 1.828763 0.032964 12 H 12 1.4430 1.100 1.886653 1.483382 -0.442882 13 H 13 1.4430 1.100 2.532320 -0.888957 -1.056223 14 H 14 1.4430 1.100 2.895696 -0.599695 0.634642 15 H 15 1.4430 1.100 1.458165 -1.526009 0.193660 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.61D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262181/Gau-110274.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000080 0.000084 -0.000063 Ang= 0.02 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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 819. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 948 757. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 848 378. Error on total polarization charges = 0.01431 SCF Done: E(RB3LYP) = -196.602646250 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000170830 0.000010141 -0.000082850 2 6 0.000036010 -0.000001009 0.000059402 3 6 -0.000088673 0.000012177 -0.000022557 4 6 -0.000009127 0.000145447 -0.000126876 5 6 0.000014365 -0.000146232 0.000124380 6 1 0.000012548 -0.000001843 -0.000032682 7 1 -0.000012575 0.000035484 -0.000051892 8 1 0.000036567 -0.000009102 -0.000016012 9 1 -0.000051429 -0.000033112 0.000022483 10 1 -0.000022772 -0.000013719 0.000042769 11 1 -0.000004800 0.000001119 -0.000031467 12 1 0.000022549 0.000001297 0.000008538 13 1 -0.000046164 0.000003861 0.000028555 14 1 -0.000048700 -0.000004690 0.000022287 15 1 -0.000008629 0.000000181 0.000055923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170830 RMS 0.000057415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154422 RMS 0.000040915 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.13D-06 DEPred=-6.14D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 5.0454D-01 4.4580D-02 Trust test= 9.99D-01 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00287 0.00735 0.00759 0.01655 0.01666 Eigenvalues --- 0.02973 0.04077 0.05160 0.05465 0.05468 Eigenvalues --- 0.06942 0.07089 0.09410 0.12830 0.15431 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16157 0.21902 0.21988 0.22362 Eigenvalues --- 0.28965 0.32204 0.32507 0.34009 0.34241 Eigenvalues --- 0.34269 0.34421 0.34502 0.34574 0.34624 Eigenvalues --- 0.34843 0.35027 0.35336 0.64096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.92794299D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12689 -0.12689 Iteration 1 RMS(Cart)= 0.00070473 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83646 -0.00002 0.00012 -0.00015 -0.00003 2.83643 R2 2.06873 0.00001 -0.00002 0.00005 0.00003 2.06875 R3 2.06921 0.00001 -0.00001 0.00003 0.00002 2.06923 R4 2.05946 -0.00003 0.00001 -0.00009 -0.00008 2.05938 R5 2.52210 -0.00015 0.00040 -0.00053 -0.00014 2.52196 R6 2.05602 -0.00002 0.00008 -0.00010 -0.00002 2.05600 R7 2.84006 -0.00002 0.00014 -0.00016 -0.00003 2.84004 R8 2.05798 -0.00003 0.00008 -0.00014 -0.00006 2.05792 R9 2.90246 0.00013 -0.00003 0.00046 0.00043 2.90288 R10 2.06295 -0.00003 -0.00002 -0.00007 -0.00009 2.06285 R11 2.07281 -0.00001 -0.00003 0.00000 -0.00002 2.07278 R12 2.06462 0.00002 -0.00003 0.00008 0.00005 2.06467 R13 2.06616 -0.00005 0.00003 -0.00017 -0.00014 2.06602 R14 2.06507 -0.00000 0.00009 -0.00006 0.00002 2.06509 A1 1.93057 -0.00004 -0.00012 -0.00024 -0.00036 1.93021 A2 1.93148 -0.00002 -0.00008 -0.00013 -0.00021 1.93127 A3 1.97305 -0.00004 0.00007 -0.00019 -0.00012 1.97293 A4 1.85723 0.00000 -0.00022 -0.00004 -0.00026 1.85697 A5 1.88424 0.00006 0.00016 0.00030 0.00046 1.88470 A6 1.88267 0.00005 0.00019 0.00033 0.00051 1.88319 A7 2.23428 -0.00010 0.00006 -0.00049 -0.00044 2.23384 A8 2.00375 0.00007 -0.00010 0.00040 0.00030 2.00405 A9 2.04516 0.00003 0.00004 0.00009 0.00013 2.04529 A10 2.23821 -0.00011 0.00002 -0.00049 -0.00047 2.23774 A11 2.04518 0.00004 0.00007 0.00012 0.00019 2.04537 A12 1.99975 0.00006 -0.00009 0.00037 0.00028 2.00003 A13 1.96376 0.00004 -0.00004 0.00011 0.00007 1.96383 A14 1.93802 -0.00004 0.00014 -0.00044 -0.00030 1.93772 A15 1.89704 -0.00002 -0.00006 -0.00015 -0.00021 1.89683 A16 1.91273 -0.00000 0.00005 -0.00002 0.00003 1.91276 A17 1.89339 -0.00001 -0.00029 0.00018 -0.00011 1.89328 A18 1.85510 0.00003 0.00022 0.00034 0.00056 1.85566 A19 1.93694 -0.00002 -0.00022 -0.00005 -0.00027 1.93667 A20 1.93872 -0.00005 -0.00005 -0.00024 -0.00029 1.93843 A21 1.93723 0.00004 0.00002 0.00027 0.00029 1.93751 A22 1.88199 0.00003 0.00012 0.00009 0.00021 1.88220 A23 1.88638 -0.00002 -0.00011 -0.00016 -0.00027 1.88611 A24 1.88028 0.00002 0.00026 0.00009 0.00035 1.88063 D1 2.14430 0.00002 0.00014 -0.00012 0.00002 2.14433 D2 -1.00016 0.00002 0.00022 -0.00004 0.00018 -0.99998 D3 -2.08502 -0.00002 -0.00025 -0.00040 -0.00065 -2.08567 D4 1.05369 -0.00002 -0.00018 -0.00032 -0.00050 1.05320 D5 0.02896 0.00000 -0.00003 -0.00020 -0.00023 0.02873 D6 -3.11551 0.00000 0.00005 -0.00012 -0.00007 -3.11558 D7 -0.00859 0.00000 0.00016 -0.00001 0.00015 -0.00844 D8 -3.13958 0.00000 0.00006 0.00008 0.00014 -3.13945 D9 3.13593 0.00000 0.00008 -0.00009 -0.00001 3.13593 D10 0.00494 0.00000 -0.00002 -0.00000 -0.00002 0.00492 D11 -2.11311 0.00000 -0.00020 0.00047 0.00027 -2.11283 D12 0.03809 -0.00000 -0.00007 0.00020 0.00014 0.03823 D13 2.07275 0.00001 0.00024 0.00027 0.00051 2.07326 D14 1.01812 0.00000 -0.00010 0.00039 0.00029 1.01841 D15 -3.11387 -0.00000 0.00003 0.00012 0.00015 -3.11372 D16 -1.07921 0.00001 0.00034 0.00019 0.00053 -1.07868 D17 -3.08777 -0.00000 0.00057 -0.00015 0.00042 -3.08735 D18 -0.99424 -0.00001 0.00054 -0.00022 0.00031 -0.99393 D19 1.09733 0.00001 0.00084 -0.00009 0.00075 1.09808 D20 1.03015 0.00002 0.00039 0.00035 0.00074 1.03089 D21 3.12369 0.00001 0.00035 0.00028 0.00063 3.12432 D22 -1.06793 0.00003 0.00066 0.00041 0.00107 -1.06686 D23 -0.98834 -0.00002 0.00026 -0.00014 0.00012 -0.98821 D24 1.10520 -0.00002 0.00023 -0.00021 0.00002 1.10521 D25 -3.08642 -0.00000 0.00054 -0.00008 0.00045 -3.08597 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-2.463886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000789 -0.000090 -0.001040 2 6 0 -0.000682 0.001099 1.499932 3 6 0 1.051173 0.000195 2.321310 4 6 0 2.510625 -0.012208 1.962835 5 6 0 3.248486 -1.228490 2.542443 6 1 0 4.315832 -1.183855 2.313307 7 1 0 3.140791 -1.272048 3.629545 8 1 0 2.852156 -2.159972 2.130768 9 1 0 2.648261 0.017761 0.880346 10 1 0 2.977242 0.898321 2.358218 11 1 0 0.847214 -0.000733 3.391045 12 1 0 -0.988102 0.005603 1.956766 13 1 0 -0.558140 -0.860383 -0.385366 14 1 0 -0.504049 0.892125 -0.387934 15 1 0 1.001570 -0.030719 -0.427605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500973 0.000000 3 C 2.549497 1.334564 0.000000 4 C 3.188127 2.553647 1.502883 0.000000 5 C 4.305352 3.627093 2.527202 1.536140 0.000000 6 H 5.038920 4.549504 3.472757 2.180450 1.092577 7 H 4.966744 4.003124 2.774272 2.182253 1.093292 8 H 4.165212 3.634125 2.818895 2.181223 1.092800 9 H 2.791886 2.720490 2.151134 1.091616 2.162401 10 H 3.904089 3.226405 2.125496 1.096869 2.151938 11 H 3.496477 2.072496 1.089006 2.192453 2.827299 12 H 2.192675 1.087987 2.071609 3.498777 4.451368 13 H 1.094738 2.146453 3.264442 3.956105 4.816427 14 H 1.094991 2.147404 3.248731 3.928382 5.212066 15 H 1.089779 2.172768 2.749536 2.826976 3.912093 6 7 8 9 10 6 H 0.000000 7 H 1.766630 0.000000 8 H 1.768749 1.765801 0.000000 9 H 2.505604 3.076408 2.519454 0.000000 10 H 2.475742 2.520619 3.069289 1.751491 0.000000 11 H 3.820028 2.633177 3.204748 3.089939 2.532202 12 H 5.447352 4.634472 4.412207 3.792356 4.084367 13 H 5.580598 5.474584 4.432830 3.557271 4.808245 14 H 5.902342 5.840260 5.188763 3.508576 4.434047 15 H 4.452713 4.751592 3.808367 2.103492 3.539379 11 12 13 14 15 11 H 0.000000 12 H 2.329287 0.000000 13 H 4.120110 2.533848 0.000000 14 H 4.111422 2.553007 1.753344 0.000000 15 H 3.821886 3.105694 1.767150 1.766381 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 2.073447 -0.672243 -0.085678 2 6 0 1.304130 0.615364 -0.141716 3 6 0 0.013448 0.813767 0.133667 4 6 0 -1.011918 -0.197984 0.562204 5 6 0 -2.201658 -0.276388 -0.406350 6 1 0 -2.955991 -0.978243 -0.042886 7 1 0 -2.680097 0.699963 -0.520891 8 1 0 -1.879564 -0.607827 -1.396610 9 1 0 -0.563750 -1.187246 0.672340 10 1 0 -1.388624 0.081870 1.553616 11 1 0 -0.366614 1.829260 0.032375 12 1 0 1.887091 1.482992 -0.443533 13 1 0 2.531156 -0.889855 -1.056038 14 1 0 2.895154 -0.600173 0.634467 15 1 0 1.456548 -1.525832 0.194390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2770518 2.5486987 2.3321164 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 171.0243980659 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.073447 -0.672243 -0.085678 2 C 2 1.9255 1.100 1.304130 0.615364 -0.141716 3 C 3 1.9255 1.100 0.013448 0.813767 0.133667 4 C 4 1.9255 1.100 -1.011918 -0.197984 0.562204 5 C 5 1.9255 1.100 -2.201658 -0.276388 -0.406350 6 H 6 1.4430 1.100 -2.955991 -0.978243 -0.042886 7 H 7 1.4430 1.100 -2.680097 0.699963 -0.520891 8 H 8 1.4430 1.100 -1.879564 -0.607827 -1.396610 9 H 9 1.4430 1.100 -0.563750 -1.187246 0.672340 10 H 10 1.4430 1.100 -1.388624 0.081870 1.553616 11 H 11 1.4430 1.100 -0.366614 1.829260 0.032375 12 H 12 1.4430 1.100 1.887091 1.482992 -0.443533 13 H 13 1.4430 1.100 2.531156 -0.889855 -1.056038 14 H 14 1.4430 1.100 2.895154 -0.600173 0.634467 15 H 15 1.4430 1.100 1.456548 -1.525832 0.194390 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.61D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262181/Gau-110274.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000271 -0.000021 0.000060 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 824 454. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 561 210. Error on total polarization charges = 0.01431 SCF Done: E(RB3LYP) = -196.602646510 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000031003 0.000005616 -0.000031660 2 6 0.000023226 -0.000003994 0.000041287 3 6 -0.000039312 -0.000005142 -0.000006518 4 6 -0.000008753 0.000037543 -0.000028467 5 6 0.000013215 -0.000042333 0.000023305 6 1 0.000006330 -0.000000869 -0.000006090 7 1 -0.000003415 0.000004026 -0.000015279 8 1 0.000002921 0.000014915 0.000001050 9 1 -0.000001229 -0.000005014 0.000020499 10 1 0.000004929 -0.000013086 0.000007543 11 1 -0.000000748 0.000002548 -0.000013604 12 1 0.000012326 0.000004349 -0.000004688 13 1 -0.000006678 -0.000001978 -0.000002141 14 1 -0.000006671 0.000000766 -0.000000400 15 1 -0.000027142 0.000002653 0.000015161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042333 RMS 0.000017258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030935 RMS 0.000009754 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-07 DEPred=-2.46D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.70D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00289 0.00716 0.00757 0.01654 0.01667 Eigenvalues --- 0.02965 0.04079 0.05034 0.05464 0.05478 Eigenvalues --- 0.06880 0.06998 0.09449 0.12778 0.15014 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16195 0.21694 0.21992 0.24522 Eigenvalues --- 0.27963 0.32209 0.33152 0.33990 0.34188 Eigenvalues --- 0.34247 0.34286 0.34499 0.34575 0.34660 Eigenvalues --- 0.34984 0.35104 0.35222 0.63035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.07416949D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25255 -0.27619 0.02364 Iteration 1 RMS(Cart)= 0.00025971 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 0.00002 -0.00003 0.00010 0.00007 2.83650 R2 2.06875 0.00001 0.00001 0.00001 0.00002 2.06878 R3 2.06923 0.00000 0.00001 0.00000 0.00001 2.06924 R4 2.05938 -0.00003 -0.00002 -0.00008 -0.00010 2.05928 R5 2.52196 -0.00003 -0.00011 0.00006 -0.00005 2.52191 R6 2.05600 -0.00001 -0.00002 -0.00002 -0.00004 2.05596 R7 2.84004 0.00001 -0.00003 0.00008 0.00005 2.84008 R8 2.05792 -0.00001 -0.00003 -0.00001 -0.00004 2.05788 R9 2.90288 0.00003 0.00011 0.00001 0.00013 2.90301 R10 2.06285 -0.00002 -0.00002 -0.00005 -0.00007 2.06279 R11 2.07278 -0.00001 -0.00000 -0.00002 -0.00002 2.07276 R12 2.06467 0.00001 0.00002 0.00001 0.00003 2.06470 R13 2.06602 -0.00001 -0.00004 -0.00001 -0.00005 2.06597 R14 2.06509 -0.00002 -0.00001 -0.00003 -0.00004 2.06505 A1 1.93021 -0.00000 -0.00007 0.00002 -0.00004 1.93017 A2 1.93127 0.00000 -0.00004 0.00003 -0.00001 1.93126 A3 1.97293 -0.00000 -0.00004 0.00003 -0.00001 1.97291 A4 1.85697 -0.00000 -0.00003 -0.00004 -0.00007 1.85690 A5 1.88470 0.00000 0.00009 -0.00003 0.00006 1.88476 A6 1.88319 0.00000 0.00010 -0.00002 0.00008 1.88326 A7 2.23384 0.00002 -0.00012 0.00019 0.00007 2.23391 A8 2.00405 -0.00001 0.00010 -0.00012 -0.00003 2.00402 A9 2.04529 -0.00001 0.00003 -0.00007 -0.00004 2.04524 A10 2.23774 0.00001 -0.00012 0.00016 0.00003 2.23778 A11 2.04537 -0.00001 0.00004 -0.00008 -0.00004 2.04533 A12 2.00003 -0.00000 0.00009 -0.00008 0.00001 2.00004 A13 1.96383 0.00001 0.00003 0.00001 0.00003 1.96386 A14 1.93772 -0.00000 -0.00010 0.00010 -0.00001 1.93772 A15 1.89683 0.00000 -0.00004 0.00008 0.00004 1.89686 A16 1.91276 -0.00001 -0.00000 -0.00005 -0.00005 1.91270 A17 1.89328 -0.00001 0.00003 -0.00013 -0.00011 1.89317 A18 1.85566 0.00001 0.00010 -0.00000 0.00010 1.85576 A19 1.93667 -0.00000 -0.00003 0.00001 -0.00002 1.93665 A20 1.93843 -0.00001 -0.00006 -0.00001 -0.00007 1.93836 A21 1.93751 -0.00001 0.00007 -0.00009 -0.00002 1.93749 A22 1.88220 0.00001 0.00003 0.00004 0.00007 1.88227 A23 1.88611 0.00000 -0.00005 0.00003 -0.00001 1.88610 A24 1.88063 0.00001 0.00004 0.00003 0.00006 1.88069 D1 2.14433 0.00000 -0.00002 -0.00010 -0.00012 2.14420 D2 -0.99998 0.00000 0.00000 -0.00014 -0.00013 -1.00012 D3 -2.08567 -0.00000 -0.00012 -0.00013 -0.00024 -2.08592 D4 1.05320 -0.00000 -0.00009 -0.00016 -0.00025 1.05295 D5 0.02873 -0.00000 -0.00005 -0.00011 -0.00016 0.02857 D6 -3.11558 -0.00000 -0.00003 -0.00014 -0.00017 -3.11575 D7 -0.00844 0.00000 0.00001 0.00007 0.00008 -0.00836 D8 -3.13945 0.00000 0.00002 -0.00000 0.00002 -3.13943 D9 3.13593 0.00000 -0.00002 0.00011 0.00009 3.13602 D10 0.00492 0.00000 -0.00000 0.00004 0.00003 0.00495 D11 -2.11283 0.00000 0.00011 0.00024 0.00035 -2.11248 D12 0.03823 -0.00000 0.00005 0.00025 0.00030 0.03852 D13 2.07326 0.00001 0.00009 0.00035 0.00044 2.07370 D14 1.01841 0.00000 0.00009 0.00031 0.00040 1.01881 D15 -3.11372 -0.00000 0.00003 0.00032 0.00035 -3.11336 D16 -1.07868 0.00001 0.00007 0.00042 0.00049 -1.07818 D17 -3.08735 -0.00000 0.00000 -0.00008 -0.00008 -3.08743 D18 -0.99393 -0.00000 -0.00002 -0.00003 -0.00006 -0.99398 D19 1.09808 -0.00000 0.00003 -0.00007 -0.00004 1.09805 D20 1.03089 -0.00000 0.00012 -0.00017 -0.00006 1.03084 D21 3.12432 -0.00000 0.00009 -0.00013 -0.00003 3.12429 D22 -1.06686 -0.00000 0.00015 -0.00016 -0.00001 -1.06687 D23 -0.98821 0.00000 -0.00002 -0.00007 -0.00009 -0.98830 D24 1.10521 0.00000 -0.00004 -0.00002 -0.00006 1.10515 D25 -3.08597 0.00000 0.00001 -0.00006 -0.00004 -3.08601 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.536518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,14) 1.095 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3346 -DE/DX = 0.0 ! ! R6 R(2,12) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5029 -DE/DX = 0.0 ! ! R8 R(3,11) 1.089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5361 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0969 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.5929 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6536 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.0404 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.3965 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9854 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.8986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9898 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.8237 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.1863 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.2131 -DE/DX = 0.0 ! ! A11 A(2,3,11) 117.1911 -DE/DX = 0.0 ! ! A12 A(4,3,11) 114.5933 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.519 -DE/DX = 0.0 ! ! A14 A(3,4,9) 111.0232 -DE/DX = 0.0 ! ! A15 A(3,4,10) 108.6801 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.5928 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.4768 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3213 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.963 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.0638 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.0113 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8419 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.0662 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.7521 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 122.861 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -57.2947 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -119.5004 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 60.3439 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 1.6463 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -178.5095 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.4834 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -179.8772 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 179.6755 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 0.2817 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.0563 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.1902 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) 118.7893 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) 58.3506 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) -178.4029 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) -61.8038 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -176.8921 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -56.9477 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 62.9155 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 59.0659 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 179.0104 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -61.1264 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -56.6204 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 63.324 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -176.8128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000789 -0.000090 -0.001040 2 6 0 -0.000682 0.001099 1.499932 3 6 0 1.051173 0.000195 2.321310 4 6 0 2.510625 -0.012208 1.962835 5 6 0 3.248486 -1.228490 2.542443 6 1 0 4.315832 -1.183855 2.313307 7 1 0 3.140791 -1.272048 3.629545 8 1 0 2.852156 -2.159972 2.130768 9 1 0 2.648261 0.017761 0.880346 10 1 0 2.977242 0.898321 2.358218 11 1 0 0.847214 -0.000733 3.391045 12 1 0 -0.988102 0.005603 1.956766 13 1 0 -0.558140 -0.860383 -0.385366 14 1 0 -0.504049 0.892125 -0.387934 15 1 0 1.001570 -0.030719 -0.427605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500973 0.000000 3 C 2.549497 1.334564 0.000000 4 C 3.188127 2.553647 1.502883 0.000000 5 C 4.305352 3.627093 2.527202 1.536140 0.000000 6 H 5.038920 4.549504 3.472757 2.180450 1.092577 7 H 4.966744 4.003124 2.774272 2.182253 1.093292 8 H 4.165212 3.634125 2.818895 2.181223 1.092800 9 H 2.791886 2.720490 2.151134 1.091616 2.162401 10 H 3.904089 3.226405 2.125496 1.096869 2.151938 11 H 3.496477 2.072496 1.089006 2.192453 2.827299 12 H 2.192675 1.087987 2.071609 3.498777 4.451368 13 H 1.094738 2.146453 3.264442 3.956105 4.816427 14 H 1.094991 2.147404 3.248731 3.928382 5.212066 15 H 1.089779 2.172768 2.749536 2.826976 3.912093 6 7 8 9 10 6 H 0.000000 7 H 1.766630 0.000000 8 H 1.768749 1.765801 0.000000 9 H 2.505604 3.076408 2.519454 0.000000 10 H 2.475742 2.520619 3.069289 1.751491 0.000000 11 H 3.820028 2.633177 3.204748 3.089939 2.532202 12 H 5.447352 4.634472 4.412207 3.792356 4.084367 13 H 5.580598 5.474584 4.432830 3.557271 4.808245 14 H 5.902342 5.840260 5.188763 3.508576 4.434047 15 H 4.452713 4.751592 3.808367 2.103492 3.539379 11 12 13 14 15 11 H 0.000000 12 H 2.329287 0.000000 13 H 4.120110 2.533848 0.000000 14 H 4.111422 2.553007 1.753344 0.000000 15 H 3.821886 3.105694 1.767150 1.766381 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 2.073447 -0.672243 -0.085678 2 6 0 1.304130 0.615364 -0.141716 3 6 0 0.013448 0.813767 0.133667 4 6 0 -1.011918 -0.197984 0.562204 5 6 0 -2.201658 -0.276388 -0.406350 6 1 0 -2.955991 -0.978243 -0.042886 7 1 0 -2.680097 0.699963 -0.520891 8 1 0 -1.879564 -0.607827 -1.396610 9 1 0 -0.563750 -1.187246 0.672340 10 1 0 -1.388624 0.081870 1.553616 11 1 0 -0.366614 1.829260 0.032375 12 1 0 1.887091 1.482992 -0.443533 13 1 0 2.531156 -0.889855 -1.056038 14 1 0 2.895154 -0.600173 0.634467 15 1 0 1.456548 -1.525832 0.194390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2770518 2.5486987 2.3321164 ********************************************************************** 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 -- -10.16806 -10.16798 -10.16476 -10.16238 -10.15828 Alpha occ. eigenvalues -- -0.80709 -0.75279 -0.68452 -0.61964 -0.52815 Alpha occ. eigenvalues -- -0.48314 -0.43727 -0.42950 -0.41140 -0.38475 Alpha occ. eigenvalues -- -0.37269 -0.37024 -0.34358 -0.32589 -0.24934 Alpha virt. eigenvalues -- 0.00282 0.01152 0.02552 0.02859 0.03747 Alpha virt. eigenvalues -- 0.05163 0.05511 0.06362 0.07021 0.07479 Alpha virt. eigenvalues -- 0.09022 0.09403 0.10132 0.10735 0.11617 Alpha virt. eigenvalues -- 0.13536 0.14616 0.14895 0.15099 0.16448 Alpha virt. eigenvalues -- 0.17989 0.18185 0.18931 0.20812 0.21412 Alpha virt. eigenvalues -- 0.22835 0.23445 0.23759 0.25010 0.25450 Alpha virt. eigenvalues -- 0.25909 0.26824 0.30472 0.33449 0.40340 Alpha virt. eigenvalues -- 0.40450 0.41328 0.42456 0.43109 0.44668 Alpha virt. eigenvalues -- 0.47298 0.48235 0.51539 0.52577 0.53807 Alpha virt. eigenvalues -- 0.54057 0.56262 0.57542 0.58994 0.61091 Alpha virt. eigenvalues -- 0.62254 0.62366 0.63776 0.64694 0.64772 Alpha virt. eigenvalues -- 0.65083 0.69252 0.70238 0.71320 0.73124 Alpha virt. eigenvalues -- 0.74108 0.75362 0.76455 0.78049 0.80844 Alpha virt. eigenvalues -- 0.84283 0.84740 0.89746 0.92806 0.95845 Alpha virt. eigenvalues -- 0.97246 1.03154 1.03952 1.06498 1.07897 Alpha virt. eigenvalues -- 1.12338 1.16025 1.18084 1.22100 1.23496 Alpha virt. eigenvalues -- 1.26289 1.27684 1.30542 1.32282 1.37679 Alpha virt. eigenvalues -- 1.40937 1.43882 1.45159 1.47865 1.48511 Alpha virt. eigenvalues -- 1.52120 1.60764 1.67175 1.73283 1.74768 Alpha virt. eigenvalues -- 1.76252 1.79819 1.83746 1.85673 1.92673 Alpha virt. eigenvalues -- 1.97286 2.03875 2.07550 2.15258 2.16994 Alpha virt. eigenvalues -- 2.19248 2.20740 2.23857 2.25021 2.30088 Alpha virt. eigenvalues -- 2.30750 2.33455 2.34357 2.36266 2.39201 Alpha virt. eigenvalues -- 2.43056 2.46018 2.53753 2.54608 2.56744 Alpha virt. eigenvalues -- 2.62696 2.65358 2.66277 2.67868 2.73083 Alpha virt. eigenvalues -- 2.77004 2.78580 2.80225 2.83826 2.85999 Alpha virt. eigenvalues -- 2.92628 3.00304 3.03210 3.13890 3.16075 Alpha virt. eigenvalues -- 3.18269 3.21239 3.24764 3.25516 3.29054 Alpha virt. eigenvalues -- 3.30349 3.34205 3.37627 3.39516 3.41122 Alpha virt. eigenvalues -- 3.44413 3.44989 3.49127 3.51235 3.54590 Alpha virt. eigenvalues -- 3.55947 3.59048 3.60308 3.62360 3.64748 Alpha virt. eigenvalues -- 3.72376 3.75326 3.77493 3.82180 3.88551 Alpha virt. eigenvalues -- 3.96525 4.21433 4.22387 4.23890 4.24632 Alpha virt. eigenvalues -- 4.31881 4.42646 4.44912 4.49875 4.91478 Alpha virt. eigenvalues -- 23.73539 23.92167 23.99215 24.04534 24.21551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130854 0.264742 0.001371 -0.112575 0.004411 0.000593 2 C 0.264742 4.930757 0.579836 -0.016984 0.034331 -0.006042 3 C 0.001371 0.579836 5.032536 0.212480 -0.043036 0.027747 4 C -0.112575 -0.016984 0.212480 5.137972 0.199710 -0.040243 5 C 0.004411 0.034331 -0.043036 0.199710 5.090879 0.396823 6 H 0.000593 -0.006042 0.027747 -0.040243 0.396823 0.571911 7 H -0.001120 0.007447 -0.018798 -0.057124 0.441193 -0.029145 8 H 0.000117 -0.001057 -0.010223 -0.028019 0.413490 -0.028544 9 H -0.008499 0.016286 -0.078557 0.421888 -0.017575 -0.005105 10 H 0.004523 -0.008183 -0.044043 0.450792 -0.069504 -0.004920 11 H 0.012551 -0.032148 0.402207 -0.059004 -0.001982 -0.000454 12 H -0.051299 0.410605 -0.044796 0.010869 -0.001005 0.000029 13 H 0.405356 -0.033114 -0.013362 0.003205 0.001637 -0.000013 14 H 0.411780 -0.047345 -0.001178 0.005095 -0.002263 0.000004 15 H 0.429813 -0.070027 0.016498 -0.011968 0.001038 0.000036 7 8 9 10 11 12 1 C -0.001120 0.000117 -0.008499 0.004523 0.012551 -0.051299 2 C 0.007447 -0.001057 0.016286 -0.008183 -0.032148 0.410605 3 C -0.018798 -0.010223 -0.078557 -0.044043 0.402207 -0.044796 4 C -0.057124 -0.028019 0.421888 0.450792 -0.059004 0.010869 5 C 0.441193 0.413490 -0.017575 -0.069504 -0.001982 -0.001005 6 H -0.029145 -0.028544 -0.005105 -0.004920 -0.000454 0.000029 7 H 0.567331 -0.033715 0.007433 -0.005805 0.003856 -0.000040 8 H -0.033715 0.569193 -0.007077 0.007882 0.000162 -0.000075 9 H 0.007433 -0.007077 0.605628 -0.040281 0.007670 -0.000171 10 H -0.005805 0.007882 -0.040281 0.602215 -0.004424 -0.000308 11 H 0.003856 0.000162 0.007670 -0.004424 0.598999 -0.013526 12 H -0.000040 -0.000075 -0.000171 -0.000308 -0.013526 0.599640 13 H 0.000008 -0.000080 0.000130 -0.000159 -0.000150 -0.003150 14 H 0.000002 0.000009 -0.000378 0.000255 -0.000322 -0.002607 15 H 0.000000 0.000034 0.006530 -0.000172 -0.000152 0.006804 13 14 15 1 C 0.405356 0.411780 0.429813 2 C -0.033114 -0.047345 -0.070027 3 C -0.013362 -0.001178 0.016498 4 C 0.003205 0.005095 -0.011968 5 C 0.001637 -0.002263 0.001038 6 H -0.000013 0.000004 0.000036 7 H 0.000008 0.000002 0.000000 8 H -0.000080 0.000009 0.000034 9 H 0.000130 -0.000378 0.006530 10 H -0.000159 0.000255 -0.000172 11 H -0.000150 -0.000322 -0.000152 12 H -0.003150 -0.002607 0.006804 13 H 0.575201 -0.036229 -0.028423 14 H -0.036229 0.573247 -0.029164 15 H -0.028423 -0.029164 0.566402 Mulliken charges: 1 1 C -0.492619 2 C -0.029105 3 C -0.018682 4 C -0.116095 5 C -0.448149 6 H 0.117323 7 H 0.118479 8 H 0.117903 9 H 0.092078 10 H 0.112133 11 H 0.086718 12 H 0.089030 13 H 0.129142 14 H 0.129094 15 H 0.112750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121633 2 C 0.059925 3 C 0.068037 4 C 0.088117 5 C -0.094445 Electronic spatial extent (au): = 593.9170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -0.3792 Z= 0.1093 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1075 YY= -33.0297 ZZ= -35.1041 XY= -0.4151 XZ= -1.0717 YZ= -0.3356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3063 YY= 0.3840 ZZ= -1.6903 XY= -0.4151 XZ= -1.0717 YZ= -0.3356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5340 YYY= 0.6255 ZZZ= 0.3474 XYY= -0.8988 XXY= 0.4693 XXZ= 0.5535 XZZ= -0.1607 YZZ= -1.8416 YYZ= -0.5061 XYZ= -0.5975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.0193 YYYY= -141.9615 ZZZZ= -89.0492 XXXY= 2.0308 XXXZ= -4.8253 YYYX= 0.2571 YYYZ= -2.8616 ZZZX= -3.4022 ZZZY= 1.7693 XXYY= -123.6954 XXZZ= -115.3026 YYZZ= -41.4188 XXYZ= -1.8804 YYXZ= -2.1391 ZZXY= -1.8347 N-N= 1.710243980659D+02 E-N=-7.968812802015D+02 KE= 1.956102478242D+02 B after Tr= -0.000179 0.000002 0.000233 Rot= 1.000000 -0.000094 0.000014 -0.000099 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50097308 B2=1.33456377 B3=1.50288306 B4=1.5361403 B5=1.09257661 B6=1.09329154 B7=1.09279989 B8=1.09161573 B9=1.09686908 B10=1.0890058 B11=1.08798703 B12=1.09473798 B13=1.09499058 B14=1.08977864 A1=127.98978626 A2=128.21313067 A3=112.51895769 A4=110.96299822 A5=111.06383141 A6=111.01126582 A7=109.59284853 A8=108.47680877 A9=114.59326178 A10=114.82369462 A11=110.59288364 A12=110.65363229 A13=113.04036118 D1=-0.48344393 D2=-121.05630931 D3=-176.89215 D4=-56.94771928 D5=62.91551653 D6=59.06592462 D7=-56.62044936 D8=58.35061338 D9=179.8442658 D10=122.86100017 D11=-119.5003612 D12=1.64625517 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\ESSELMAN\22-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temper ature=368.0\\C5H10 cis 2-pentene C1 (H2O, 95 C)\\0,1\C,-0.0007887052,- 0.0000902798,-0.0010404096\C,-0.0006815706,0.0010985589,1.4999321979\C ,1.0511729644,0.0001953427,2.3213101103\C,2.5106247043,-0.0122080641,1 .9628351892\C,3.248485705,-1.2284904427,2.5424431116\H,4.3158319722,-1 .1838552751,2.3133071136\H,3.1407905029,-1.2720479807,3.6295451614\H,2 .8521560345,-2.1599720316,2.1307679477\H,2.648261388,0.0177607632,0.88 03459706\H,2.9772418332,0.8983205249,2.3582184493\H,0.8472138178,-0.00 07326342,3.3910453314\H,-0.9881015901,0.0056031185,1.956766083\H,-0.55 813995,-0.8603834253,-0.3853664939\H,-0.5040486639,0.8921245254,-0.387 9338477\H,1.001569592,-0.0307193666,-0.4276048148\\Version=ES64L-G16Re vC.01\State=1-A\HF=-196.6026465\RMSD=5.604e-09\RMSF=1.726e-05\Dipole=0 .0838021,0.0141844,-0.1299248\Quadrupole=0.8319966,-1.5520617,0.720065 1,0.1947247,0.4775893,0.1362709\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 8 minutes 8.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 12:26:13 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=368000/1,3; 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-1704971/262181/Gau-110274.chk" ---------------------------------- C5H10 cis 2-pentene C1 (H2O, 95 C) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0007887052,-0.0000902798,-0.0010404096 C,0,-0.0006815706,0.0010985589,1.4999321979 C,0,1.0511729644,0.0001953427,2.3213101103 C,0,2.5106247043,-0.0122080641,1.9628351892 C,0,3.248485705,-1.2284904427,2.5424431116 H,0,4.3158319722,-1.1838552751,2.3133071136 H,0,3.1407905029,-1.2720479807,3.6295451614 H,0,2.8521560345,-2.1599720316,2.1307679477 H,0,2.648261388,0.0177607632,0.8803459706 H,0,2.9772418332,0.8983205249,2.3582184493 H,0,0.8472138178,-0.0007326342,3.3910453314 H,0,-0.9881015901,0.0056031185,1.956766083 H,0,-0.55813995,-0.8603834253,-0.3853664939 H,0,-0.5040486639,0.8921245254,-0.3879338477 H,0,1.001569592,-0.0307193666,-0.4276048148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3346 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5029 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.089 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5361 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0969 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.5929 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6536 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 113.0404 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.3965 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.9854 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.8986 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9898 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 114.8237 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 117.1863 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.2131 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 117.1911 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 114.5933 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.519 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 111.0232 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 108.6801 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.5928 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 108.4768 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.3213 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.963 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.0638 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.0113 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.8419 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 108.0662 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.7521 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 122.861 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -57.2947 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -119.5004 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 60.3439 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 1.6463 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -178.5095 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.4834 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -179.8772 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 179.6755 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 0.2817 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -121.0563 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 2.1902 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,10) 118.7893 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,5) 58.3506 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,9) -178.4029 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) -61.8038 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -176.8921 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -56.9477 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,8) 62.9155 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 59.0659 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,7) 179.0104 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,8) -61.1264 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -56.6204 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,7) 63.324 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,8) -176.8128 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 -0.000789 -0.000090 -0.001040 2 6 0 -0.000682 0.001099 1.499932 3 6 0 1.051173 0.000195 2.321310 4 6 0 2.510625 -0.012208 1.962835 5 6 0 3.248486 -1.228490 2.542443 6 1 0 4.315832 -1.183855 2.313307 7 1 0 3.140791 -1.272048 3.629545 8 1 0 2.852156 -2.159972 2.130768 9 1 0 2.648261 0.017761 0.880346 10 1 0 2.977242 0.898321 2.358218 11 1 0 0.847214 -0.000733 3.391045 12 1 0 -0.988102 0.005603 1.956766 13 1 0 -0.558140 -0.860383 -0.385366 14 1 0 -0.504049 0.892125 -0.387934 15 1 0 1.001570 -0.030719 -0.427605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500973 0.000000 3 C 2.549497 1.334564 0.000000 4 C 3.188127 2.553647 1.502883 0.000000 5 C 4.305352 3.627093 2.527202 1.536140 0.000000 6 H 5.038920 4.549504 3.472757 2.180450 1.092577 7 H 4.966744 4.003124 2.774272 2.182253 1.093292 8 H 4.165212 3.634125 2.818895 2.181223 1.092800 9 H 2.791886 2.720490 2.151134 1.091616 2.162401 10 H 3.904089 3.226405 2.125496 1.096869 2.151938 11 H 3.496477 2.072496 1.089006 2.192453 2.827299 12 H 2.192675 1.087987 2.071609 3.498777 4.451368 13 H 1.094738 2.146453 3.264442 3.956105 4.816427 14 H 1.094991 2.147404 3.248731 3.928382 5.212066 15 H 1.089779 2.172768 2.749536 2.826976 3.912093 6 7 8 9 10 6 H 0.000000 7 H 1.766630 0.000000 8 H 1.768749 1.765801 0.000000 9 H 2.505604 3.076408 2.519454 0.000000 10 H 2.475742 2.520619 3.069289 1.751491 0.000000 11 H 3.820028 2.633177 3.204748 3.089939 2.532202 12 H 5.447352 4.634472 4.412207 3.792356 4.084367 13 H 5.580598 5.474584 4.432830 3.557271 4.808245 14 H 5.902342 5.840260 5.188763 3.508576 4.434047 15 H 4.452713 4.751592 3.808367 2.103492 3.539379 11 12 13 14 15 11 H 0.000000 12 H 2.329287 0.000000 13 H 4.120110 2.533848 0.000000 14 H 4.111422 2.553007 1.753344 0.000000 15 H 3.821886 3.105694 1.767150 1.766381 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 2.073447 -0.672243 -0.085678 2 6 0 1.304130 0.615364 -0.141716 3 6 0 0.013448 0.813767 0.133667 4 6 0 -1.011918 -0.197984 0.562204 5 6 0 -2.201658 -0.276388 -0.406350 6 1 0 -2.955991 -0.978243 -0.042886 7 1 0 -2.680097 0.699963 -0.520891 8 1 0 -1.879564 -0.607827 -1.396610 9 1 0 -0.563750 -1.187246 0.672340 10 1 0 -1.388624 0.081870 1.553616 11 1 0 -0.366614 1.829260 0.032375 12 1 0 1.887091 1.482992 -0.443533 13 1 0 2.531156 -0.889855 -1.056038 14 1 0 2.895154 -0.600173 0.634467 15 1 0 1.456548 -1.525832 0.194390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2770518 2.5486987 2.3321164 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 171.0243980659 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.073447 -0.672243 -0.085678 2 C 2 1.9255 1.100 1.304130 0.615364 -0.141716 3 C 3 1.9255 1.100 0.013448 0.813767 0.133667 4 C 4 1.9255 1.100 -1.011918 -0.197984 0.562204 5 C 5 1.9255 1.100 -2.201658 -0.276388 -0.406350 6 H 6 1.4430 1.100 -2.955991 -0.978243 -0.042886 7 H 7 1.4430 1.100 -2.680097 0.699963 -0.520891 8 H 8 1.4430 1.100 -1.879564 -0.607827 -1.396610 9 H 9 1.4430 1.100 -0.563750 -1.187246 0.672340 10 H 10 1.4430 1.100 -1.388624 0.081870 1.553616 11 H 11 1.4430 1.100 -0.366614 1.829260 0.032375 12 H 12 1.4430 1.100 1.887091 1.482992 -0.443533 13 H 13 1.4430 1.100 2.531156 -0.889855 -1.056038 14 H 14 1.4430 1.100 2.895154 -0.600173 0.634467 15 H 15 1.4430 1.100 1.456548 -1.525832 0.194390 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.61D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262181/Gau-110274.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. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 824 454. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 561 210. Error on total polarization charges = 0.01431 SCF Done: E(RB3LYP) = -196.602646510 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0051 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 0.59217504D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=199119879. 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= 6.83D+01 4.30D+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= 8.42D+00 6.16D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 1.14D-01 5.29D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 3.58D-04 2.78D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 6.21D-07 8.00D-05. 20 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 7.11D-10 2.89D-06. 5 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 5.35D-13 7.40D-08. 1 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 4.22D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 251 with 48 vectors. Isotropic polarizability for W= 0.000000 82.49 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 -- -10.16806 -10.16798 -10.16476 -10.16238 -10.15828 Alpha occ. eigenvalues -- -0.80709 -0.75279 -0.68452 -0.61964 -0.52815 Alpha occ. eigenvalues -- -0.48314 -0.43727 -0.42950 -0.41140 -0.38475 Alpha occ. eigenvalues -- -0.37269 -0.37024 -0.34358 -0.32589 -0.24934 Alpha virt. eigenvalues -- 0.00282 0.01152 0.02552 0.02859 0.03747 Alpha virt. eigenvalues -- 0.05163 0.05511 0.06362 0.07021 0.07479 Alpha virt. eigenvalues -- 0.09022 0.09403 0.10132 0.10735 0.11617 Alpha virt. eigenvalues -- 0.13536 0.14616 0.14895 0.15099 0.16448 Alpha virt. eigenvalues -- 0.17989 0.18185 0.18931 0.20812 0.21412 Alpha virt. eigenvalues -- 0.22835 0.23445 0.23759 0.25010 0.25450 Alpha virt. eigenvalues -- 0.25909 0.26824 0.30472 0.33449 0.40340 Alpha virt. eigenvalues -- 0.40450 0.41328 0.42456 0.43109 0.44668 Alpha virt. eigenvalues -- 0.47298 0.48235 0.51539 0.52577 0.53807 Alpha virt. eigenvalues -- 0.54057 0.56262 0.57542 0.58994 0.61091 Alpha virt. eigenvalues -- 0.62254 0.62366 0.63776 0.64694 0.64772 Alpha virt. eigenvalues -- 0.65083 0.69252 0.70238 0.71320 0.73124 Alpha virt. eigenvalues -- 0.74108 0.75362 0.76455 0.78049 0.80844 Alpha virt. eigenvalues -- 0.84283 0.84740 0.89746 0.92806 0.95845 Alpha virt. eigenvalues -- 0.97246 1.03154 1.03952 1.06498 1.07897 Alpha virt. eigenvalues -- 1.12338 1.16025 1.18084 1.22100 1.23496 Alpha virt. eigenvalues -- 1.26289 1.27684 1.30542 1.32282 1.37679 Alpha virt. eigenvalues -- 1.40937 1.43882 1.45159 1.47865 1.48511 Alpha virt. eigenvalues -- 1.52120 1.60764 1.67175 1.73283 1.74768 Alpha virt. eigenvalues -- 1.76252 1.79819 1.83746 1.85673 1.92673 Alpha virt. eigenvalues -- 1.97286 2.03875 2.07550 2.15258 2.16994 Alpha virt. eigenvalues -- 2.19248 2.20740 2.23857 2.25021 2.30088 Alpha virt. eigenvalues -- 2.30750 2.33455 2.34357 2.36266 2.39201 Alpha virt. eigenvalues -- 2.43056 2.46018 2.53753 2.54608 2.56744 Alpha virt. eigenvalues -- 2.62696 2.65358 2.66277 2.67868 2.73083 Alpha virt. eigenvalues -- 2.77004 2.78580 2.80225 2.83826 2.85999 Alpha virt. eigenvalues -- 2.92628 3.00304 3.03210 3.13890 3.16075 Alpha virt. eigenvalues -- 3.18269 3.21239 3.24764 3.25516 3.29054 Alpha virt. eigenvalues -- 3.30349 3.34205 3.37627 3.39516 3.41122 Alpha virt. eigenvalues -- 3.44413 3.44989 3.49127 3.51235 3.54590 Alpha virt. eigenvalues -- 3.55947 3.59048 3.60308 3.62360 3.64748 Alpha virt. eigenvalues -- 3.72376 3.75326 3.77493 3.82180 3.88551 Alpha virt. eigenvalues -- 3.96525 4.21433 4.22387 4.23890 4.24632 Alpha virt. eigenvalues -- 4.31881 4.42646 4.44912 4.49875 4.91478 Alpha virt. eigenvalues -- 23.73539 23.92167 23.99215 24.04534 24.21551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130855 0.264742 0.001371 -0.112575 0.004411 0.000593 2 C 0.264742 4.930757 0.579836 -0.016984 0.034331 -0.006042 3 C 0.001371 0.579836 5.032536 0.212480 -0.043036 0.027747 4 C -0.112575 -0.016984 0.212480 5.137972 0.199710 -0.040243 5 C 0.004411 0.034331 -0.043036 0.199710 5.090880 0.396823 6 H 0.000593 -0.006042 0.027747 -0.040243 0.396823 0.571911 7 H -0.001120 0.007447 -0.018798 -0.057124 0.441193 -0.029145 8 H 0.000117 -0.001057 -0.010223 -0.028019 0.413490 -0.028544 9 H -0.008499 0.016286 -0.078557 0.421888 -0.017575 -0.005105 10 H 0.004523 -0.008183 -0.044043 0.450792 -0.069504 -0.004920 11 H 0.012551 -0.032148 0.402207 -0.059004 -0.001982 -0.000454 12 H -0.051299 0.410605 -0.044796 0.010869 -0.001005 0.000029 13 H 0.405356 -0.033114 -0.013362 0.003205 0.001637 -0.000013 14 H 0.411780 -0.047345 -0.001178 0.005095 -0.002263 0.000004 15 H 0.429813 -0.070027 0.016498 -0.011968 0.001038 0.000036 7 8 9 10 11 12 1 C -0.001120 0.000117 -0.008499 0.004523 0.012551 -0.051299 2 C 0.007447 -0.001057 0.016286 -0.008183 -0.032148 0.410605 3 C -0.018798 -0.010223 -0.078557 -0.044043 0.402207 -0.044796 4 C -0.057124 -0.028019 0.421888 0.450792 -0.059004 0.010869 5 C 0.441193 0.413490 -0.017575 -0.069504 -0.001982 -0.001005 6 H -0.029145 -0.028544 -0.005105 -0.004920 -0.000454 0.000029 7 H 0.567330 -0.033715 0.007433 -0.005805 0.003856 -0.000040 8 H -0.033715 0.569193 -0.007077 0.007882 0.000162 -0.000075 9 H 0.007433 -0.007077 0.605628 -0.040281 0.007670 -0.000171 10 H -0.005805 0.007882 -0.040281 0.602215 -0.004424 -0.000308 11 H 0.003856 0.000162 0.007670 -0.004424 0.598999 -0.013526 12 H -0.000040 -0.000075 -0.000171 -0.000308 -0.013526 0.599640 13 H 0.000008 -0.000080 0.000130 -0.000159 -0.000150 -0.003150 14 H 0.000002 0.000009 -0.000378 0.000255 -0.000322 -0.002607 15 H 0.000000 0.000034 0.006530 -0.000172 -0.000152 0.006804 13 14 15 1 C 0.405356 0.411780 0.429813 2 C -0.033114 -0.047345 -0.070027 3 C -0.013362 -0.001178 0.016498 4 C 0.003205 0.005095 -0.011968 5 C 0.001637 -0.002263 0.001038 6 H -0.000013 0.000004 0.000036 7 H 0.000008 0.000002 0.000000 8 H -0.000080 0.000009 0.000034 9 H 0.000130 -0.000378 0.006530 10 H -0.000159 0.000255 -0.000172 11 H -0.000150 -0.000322 -0.000152 12 H -0.003150 -0.002607 0.006804 13 H 0.575201 -0.036228 -0.028423 14 H -0.036228 0.573247 -0.029164 15 H -0.028423 -0.029164 0.566402 Mulliken charges: 1 1 C -0.492619 2 C -0.029105 3 C -0.018682 4 C -0.116095 5 C -0.448150 6 H 0.117323 7 H 0.118479 8 H 0.117903 9 H 0.092078 10 H 0.112133 11 H 0.086718 12 H 0.089030 13 H 0.129142 14 H 0.129094 15 H 0.112750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121633 2 C 0.059925 3 C 0.068036 4 C 0.088117 5 C -0.094445 APT charges: 1 1 C 0.040673 2 C 0.021429 3 C -0.015162 4 C 0.112861 5 C 0.114444 6 H -0.049894 7 H -0.031698 8 H -0.029342 9 H -0.038842 10 H -0.057766 11 H -0.009166 12 H -0.009128 13 H -0.019058 14 H -0.020029 15 H -0.009320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007735 2 C 0.012300 3 C -0.024328 4 C 0.016253 5 C 0.003509 Electronic spatial extent (au): = 593.9170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -0.3792 Z= 0.1093 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1075 YY= -33.0297 ZZ= -35.1041 XY= -0.4151 XZ= -1.0717 YZ= -0.3356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3063 YY= 0.3840 ZZ= -1.6903 XY= -0.4151 XZ= -1.0717 YZ= -0.3356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5340 YYY= 0.6255 ZZZ= 0.3474 XYY= -0.8988 XXY= 0.4693 XXZ= 0.5535 XZZ= -0.1607 YZZ= -1.8416 YYZ= -0.5061 XYZ= -0.5975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.0192 YYYY= -141.9615 ZZZZ= -89.0492 XXXY= 2.0308 XXXZ= -4.8253 YYYX= 0.2571 YYYZ= -2.8616 ZZZX= -3.4022 ZZZY= 1.7693 XXYY= -123.6954 XXZZ= -115.3026 YYZZ= -41.4188 XXYZ= -1.8804 YYXZ= -2.1391 ZZXY= -1.8347 N-N= 1.710243980659D+02 E-N=-7.968812846698D+02 KE= 1.956102492728D+02 Exact polarizability: 103.445 -3.287 74.454 -4.312 -0.319 69.579 Approx polarizability: 107.398 -4.285 79.151 -6.367 0.002 75.730 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -12.5048 0.0005 0.0005 0.0006 3.1663 7.3514 Low frequencies --- 56.7234 137.2203 214.8419 Diagonal vibrational polarizability: 2.8838124 1.2322323 7.6415471 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 -- 56.7123 137.2132 214.8409 Red. masses -- 2.2517 1.0414 1.1972 Frc consts -- 0.0043 0.0116 0.0326 IR Inten -- 0.3073 0.6826 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.11 0.02 0.01 0.01 -0.08 -0.04 0.03 2 6 -0.02 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.02 3 6 0.01 0.07 0.11 -0.00 -0.01 0.02 0.01 0.06 -0.02 4 6 -0.03 0.10 0.11 -0.01 -0.02 -0.01 0.04 0.02 -0.01 5 6 0.15 -0.11 -0.09 0.00 0.03 -0.02 0.03 -0.03 0.01 6 1 0.10 -0.07 -0.10 -0.00 0.00 -0.07 0.31 -0.45 -0.22 7 1 0.14 -0.15 -0.37 -0.00 0.03 0.03 -0.33 -0.16 0.41 8 1 0.34 -0.29 0.03 0.01 0.08 -0.04 0.11 0.47 -0.13 9 1 -0.01 0.14 0.35 -0.02 -0.03 -0.05 0.10 0.04 -0.06 10 1 -0.21 0.26 -0.01 -0.01 -0.06 -0.00 0.05 -0.04 0.01 11 1 0.06 0.10 0.18 -0.01 -0.02 0.01 0.01 0.06 -0.03 12 1 0.01 -0.02 0.03 -0.02 -0.00 -0.03 0.04 -0.03 -0.04 13 1 -0.24 -0.05 -0.18 -0.44 -0.28 -0.14 -0.07 -0.09 0.05 14 1 -0.01 -0.14 -0.21 0.36 0.22 -0.40 -0.09 -0.07 0.05 15 1 -0.14 -0.02 -0.07 0.15 0.09 0.55 -0.14 0.01 0.04 4 5 6 A A A Frequencies -- 262.1114 300.7315 474.4511 Red. masses -- 2.2289 2.1257 2.2203 Frc consts -- 0.0902 0.1133 0.2945 IR Inten -- 0.1084 0.0370 2.7599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.01 0.18 -0.00 -0.06 0.05 -0.02 0.02 2 6 0.09 0.07 0.16 0.05 -0.06 0.09 -0.02 -0.05 -0.16 3 6 0.04 0.09 -0.07 0.02 -0.03 -0.02 0.07 0.11 0.20 4 6 0.06 0.03 -0.15 -0.13 0.12 0.02 -0.01 0.05 -0.08 5 6 -0.09 -0.11 0.05 -0.12 -0.04 -0.01 -0.09 -0.05 -0.03 6 1 -0.05 0.00 0.36 0.08 -0.30 -0.09 0.01 -0.07 0.16 7 1 -0.09 -0.12 -0.08 -0.40 -0.16 0.12 -0.19 -0.11 -0.11 8 1 -0.30 -0.36 0.07 -0.04 0.16 -0.06 -0.19 -0.18 -0.02 9 1 0.12 0.06 -0.20 -0.20 0.11 0.25 0.05 0.05 -0.27 10 1 0.15 -0.02 -0.10 -0.19 0.35 -0.07 -0.06 -0.21 -0.03 11 1 0.08 0.11 0.02 0.14 0.01 -0.05 0.22 0.20 0.52 12 1 0.22 0.07 0.39 0.03 -0.02 0.17 0.03 -0.07 -0.12 13 1 -0.28 -0.05 -0.11 0.13 0.17 -0.13 0.22 -0.18 0.15 14 1 0.05 -0.22 -0.15 0.23 0.02 -0.13 -0.07 0.24 0.13 15 1 -0.16 0.03 0.02 0.29 -0.10 -0.12 0.12 -0.03 0.16 7 8 9 A A A Frequencies -- 572.1103 714.0847 794.5669 Red. masses -- 2.3036 1.2373 1.2630 Frc consts -- 0.4442 0.3717 0.4698 IR Inten -- 8.4287 63.4249 7.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 2 6 0.16 0.14 -0.09 -0.05 -0.03 -0.04 0.04 0.03 -0.02 3 6 0.13 -0.14 0.04 -0.04 -0.04 -0.08 -0.00 0.00 -0.07 4 6 -0.06 -0.06 0.03 0.02 0.00 -0.03 -0.07 0.02 0.09 5 6 -0.08 -0.01 -0.03 0.05 0.01 0.03 -0.03 0.01 0.03 6 1 -0.07 -0.04 -0.05 0.02 0.03 0.01 -0.05 -0.11 -0.25 7 1 -0.09 -0.01 0.05 0.10 0.04 0.10 -0.12 -0.07 -0.34 8 1 -0.10 0.04 -0.06 0.01 0.06 0.00 0.44 -0.06 0.20 9 1 -0.31 -0.14 0.33 -0.01 0.01 0.19 -0.06 -0.04 -0.40 10 1 -0.14 0.25 -0.09 0.05 0.26 -0.09 0.27 -0.29 0.30 11 1 0.04 -0.16 0.20 0.09 0.07 0.54 0.08 0.05 0.11 12 1 0.07 0.22 -0.02 0.10 0.10 0.63 0.08 0.08 0.22 13 1 -0.06 -0.26 0.08 0.10 -0.10 0.07 0.04 -0.13 0.02 14 1 -0.12 -0.15 0.10 -0.09 0.25 0.04 -0.01 -0.04 0.03 15 1 -0.41 0.34 0.07 0.07 -0.02 0.10 -0.06 0.06 0.03 10 11 12 A A A Frequencies -- 860.4274 930.4764 1008.0971 Red. masses -- 2.0647 1.9732 1.2508 Frc consts -- 0.9006 1.0065 0.7489 IR Inten -- 2.2528 24.2507 1.8152 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.00 0.16 -0.12 -0.02 0.03 -0.01 0.04 2 6 0.03 0.08 -0.03 -0.04 0.11 -0.02 -0.02 0.02 0.05 3 6 -0.03 0.18 -0.04 -0.11 -0.00 0.02 -0.04 -0.03 -0.07 4 6 -0.01 -0.11 0.09 -0.05 0.03 -0.07 0.08 0.01 0.01 5 6 -0.08 -0.08 -0.03 0.10 0.04 0.04 -0.05 0.01 -0.03 6 1 -0.44 0.15 -0.35 0.27 -0.02 0.29 -0.04 -0.03 -0.08 7 1 0.34 0.16 0.22 -0.06 -0.04 0.05 -0.06 -0.01 -0.10 8 1 -0.10 0.20 -0.13 -0.04 -0.08 0.04 0.03 -0.00 -0.00 9 1 0.24 0.03 0.29 -0.10 0.00 -0.08 0.05 0.01 0.05 10 1 -0.14 -0.02 0.02 -0.15 -0.01 -0.09 0.20 0.17 0.01 11 1 -0.08 0.18 0.03 -0.28 -0.06 0.05 0.05 0.07 0.67 12 1 0.18 0.02 0.07 -0.25 0.27 0.04 -0.21 -0.05 -0.53 13 1 0.09 -0.18 0.02 0.08 -0.46 0.03 -0.11 0.10 -0.05 14 1 0.07 -0.13 0.02 0.08 -0.43 0.10 0.10 -0.22 -0.03 15 1 0.05 -0.08 0.01 -0.18 0.13 0.02 -0.02 -0.02 -0.07 13 14 15 A A A Frequencies -- 1021.1474 1049.4037 1064.6587 Red. masses -- 2.1668 1.4062 1.5375 Frc consts -- 1.3312 0.9124 1.0268 IR Inten -- 5.3356 0.0713 2.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.05 0.10 -0.03 -0.03 -0.03 -0.15 2 6 -0.07 0.01 -0.02 -0.02 -0.11 0.02 0.03 0.03 0.15 3 6 -0.03 -0.05 0.08 -0.01 -0.04 0.00 -0.01 -0.01 -0.03 4 6 0.22 0.05 0.08 -0.01 0.08 -0.01 0.01 0.00 0.00 5 6 -0.13 0.03 -0.12 -0.00 -0.07 0.00 -0.00 -0.00 -0.00 6 1 -0.03 -0.05 -0.07 -0.20 0.10 -0.11 -0.00 0.00 0.00 7 1 -0.27 -0.05 -0.24 0.24 0.08 0.17 -0.00 -0.00 0.00 8 1 -0.10 -0.06 -0.08 -0.06 0.13 -0.08 -0.01 -0.00 -0.01 9 1 0.23 0.07 0.14 0.32 0.21 -0.10 0.01 0.00 0.00 10 1 0.36 0.18 0.10 -0.00 -0.13 0.05 0.01 0.01 0.00 11 1 -0.30 -0.20 -0.33 0.35 0.08 -0.06 -0.00 -0.00 0.00 12 1 -0.12 0.19 0.39 -0.29 0.08 0.05 -0.09 -0.06 -0.35 13 1 0.06 -0.20 0.03 -0.07 -0.23 -0.00 0.41 -0.40 0.16 14 1 -0.04 -0.02 0.05 -0.04 -0.22 0.10 -0.34 0.47 0.17 15 1 -0.01 0.01 0.04 -0.35 0.39 0.01 0.07 0.05 0.31 16 17 18 A A A Frequencies -- 1090.0747 1169.5746 1278.0459 Red. masses -- 1.6692 2.0719 1.1807 Frc consts -- 1.1686 1.6698 1.1363 IR Inten -- 8.0916 0.8389 0.1753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.06 0.10 -0.03 -0.03 -0.03 0.01 2 6 0.02 -0.01 0.00 -0.03 -0.14 0.03 -0.01 0.04 -0.00 3 6 -0.02 -0.00 -0.10 -0.01 0.16 -0.02 0.02 -0.01 -0.02 4 6 -0.00 -0.00 0.17 0.05 -0.15 -0.00 0.03 -0.06 -0.02 5 6 0.04 0.04 -0.13 -0.02 0.08 0.01 -0.04 0.06 0.04 6 1 0.26 0.06 0.40 0.17 -0.12 0.02 0.08 -0.11 -0.05 7 1 -0.23 -0.06 0.12 -0.25 -0.07 -0.23 -0.12 -0.01 -0.19 8 1 -0.48 -0.14 -0.23 0.11 -0.14 0.12 0.16 -0.08 0.14 9 1 0.08 -0.00 -0.09 -0.30 -0.28 0.28 0.29 0.08 0.21 10 1 -0.30 -0.38 0.16 -0.03 0.16 -0.11 -0.39 -0.13 -0.16 11 1 0.14 0.08 0.15 0.01 0.16 -0.04 0.50 0.15 -0.12 12 1 0.09 -0.02 0.08 0.09 -0.23 0.02 -0.35 0.28 0.04 13 1 -0.02 0.02 -0.01 -0.06 -0.18 -0.03 0.02 0.01 0.02 14 1 0.00 -0.00 -0.01 -0.04 -0.15 0.11 0.01 0.01 -0.04 15 1 -0.02 0.03 -0.01 -0.32 0.38 0.01 0.12 -0.14 -0.01 19 20 21 A A A Frequencies -- 1297.9540 1337.7623 1399.8968 Red. masses -- 1.1504 1.3660 1.2215 Frc consts -- 1.1418 1.4403 1.4104 IR Inten -- 0.5600 6.8495 2.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.00 0.02 -0.00 -0.02 0.04 -0.00 2 6 -0.04 0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.00 3 6 0.04 0.05 -0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 4 6 -0.02 -0.03 0.02 -0.13 -0.08 -0.03 0.02 0.00 0.01 5 6 0.04 -0.03 -0.04 0.03 0.05 -0.03 -0.10 -0.02 -0.08 6 1 -0.01 0.06 0.05 0.15 -0.01 0.10 0.26 -0.12 0.42 7 1 0.03 -0.01 0.13 -0.14 -0.03 0.04 0.36 0.24 0.32 8 1 -0.17 -0.00 -0.11 -0.06 -0.14 0.01 0.49 -0.02 0.13 9 1 -0.42 -0.23 -0.07 0.56 0.26 0.21 -0.09 -0.06 -0.08 10 1 0.45 0.18 0.14 0.54 0.22 0.15 -0.02 0.06 -0.02 11 1 0.38 0.16 -0.15 0.14 0.04 -0.05 0.14 0.05 -0.05 12 1 -0.40 0.26 0.04 0.20 -0.12 -0.06 0.12 -0.08 -0.01 13 1 0.02 0.04 0.00 0.01 -0.08 0.02 0.09 -0.15 0.08 14 1 0.01 0.03 -0.02 0.01 -0.09 0.00 0.06 -0.18 -0.06 15 1 0.05 -0.08 0.01 0.06 -0.03 -0.00 0.13 -0.08 -0.01 22 23 24 A A A Frequencies -- 1405.5898 1439.6500 1471.7325 Red. masses -- 1.2152 1.3948 1.0659 Frc consts -- 1.4145 1.7032 1.3603 IR Inten -- 2.2034 11.4061 8.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.01 0.06 -0.03 -0.01 -0.02 -0.02 -0.01 2 6 0.01 -0.00 -0.00 -0.07 0.10 -0.00 -0.01 0.01 -0.01 3 6 0.01 0.01 -0.00 -0.07 -0.07 0.03 -0.03 -0.01 0.00 4 6 -0.02 -0.01 -0.01 0.05 0.01 0.01 0.01 0.03 -0.04 5 6 -0.04 0.01 -0.04 0.01 -0.01 0.02 -0.01 -0.01 0.01 6 1 0.13 -0.05 0.18 -0.05 -0.01 -0.10 0.10 -0.06 0.12 7 1 0.11 0.09 0.13 0.00 -0.03 -0.12 0.13 0.03 -0.27 8 1 0.20 -0.04 0.07 -0.12 0.06 -0.05 -0.06 0.25 -0.10 9 1 0.11 0.06 0.09 -0.15 -0.09 -0.10 -0.14 0.00 0.45 10 1 0.06 -0.04 0.04 -0.05 0.08 -0.06 0.16 -0.40 0.16 11 1 -0.06 -0.01 0.02 0.56 0.14 -0.17 0.09 0.03 -0.01 12 1 -0.10 0.08 0.01 0.51 -0.31 -0.06 0.09 -0.05 0.00 13 1 -0.27 0.40 -0.25 -0.23 -0.01 -0.14 0.31 0.26 0.08 14 1 -0.17 0.48 0.19 -0.15 0.06 0.22 0.13 -0.15 -0.15 15 1 -0.37 0.24 0.03 -0.03 0.03 -0.00 -0.10 0.15 0.29 25 26 27 A A A Frequencies -- 1473.1424 1483.5823 1487.0431 Red. masses -- 1.0467 1.0663 1.0452 Frc consts -- 1.3383 1.3827 1.3617 IR Inten -- 9.3388 3.9334 9.6007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.02 -0.04 0.01 -0.00 -0.01 0.00 2 6 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 3 6 0.01 0.00 -0.00 -0.04 -0.01 0.01 -0.02 -0.01 0.01 4 6 -0.00 -0.01 0.02 0.02 -0.00 0.02 0.02 -0.01 -0.01 5 6 0.00 0.01 -0.01 0.01 0.03 -0.00 0.03 -0.03 -0.03 6 1 -0.04 0.02 -0.06 0.00 -0.12 -0.26 -0.34 0.51 0.28 7 1 -0.05 -0.01 0.12 0.01 0.04 0.22 -0.46 -0.23 0.13 8 1 0.02 -0.12 0.04 -0.09 -0.34 0.09 0.38 0.20 0.03 9 1 0.06 0.00 -0.17 0.04 -0.01 -0.23 0.03 -0.01 0.01 10 1 -0.07 0.15 -0.06 -0.07 0.21 -0.08 -0.04 0.03 -0.04 11 1 -0.04 -0.01 0.02 0.10 0.03 -0.04 0.08 0.02 -0.02 12 1 -0.03 0.03 0.04 0.08 -0.05 -0.01 0.04 -0.03 -0.01 13 1 0.01 0.39 -0.11 0.41 0.20 0.15 0.13 0.07 0.04 14 1 -0.21 -0.42 0.25 0.29 0.09 -0.35 0.09 0.02 -0.10 15 1 0.21 0.06 0.62 -0.33 0.22 0.05 -0.10 0.07 0.02 28 29 30 A A A Frequencies -- 1498.6691 1709.4000 2999.9390 Red. masses -- 1.0877 6.0225 1.0706 Frc consts -- 1.4394 10.3685 5.6766 IR Inten -- 13.9109 8.5219 43.9277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.05 -0.03 -0.01 0.00 -0.00 0.00 2 6 0.01 -0.01 -0.00 -0.45 0.12 0.08 -0.00 0.00 -0.00 3 6 -0.00 0.01 0.00 0.46 -0.02 -0.11 -0.00 0.00 -0.00 4 6 -0.02 -0.05 0.05 -0.07 -0.01 0.02 0.02 -0.00 -0.07 5 6 -0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.01 6 1 0.14 -0.04 0.27 0.01 -0.02 0.02 0.04 0.04 -0.02 7 1 0.15 0.01 -0.47 0.02 0.01 -0.00 0.01 -0.02 0.00 8 1 -0.07 0.47 -0.17 0.03 0.01 0.01 0.03 -0.03 -0.08 9 1 0.19 0.01 -0.38 0.20 0.10 -0.04 0.09 -0.20 0.00 10 1 -0.08 0.40 -0.12 -0.12 -0.09 0.01 -0.34 0.26 0.87 11 1 -0.01 0.01 -0.01 -0.23 -0.30 0.12 0.01 -0.02 0.00 12 1 -0.04 0.03 0.01 0.17 -0.36 0.03 -0.00 -0.01 0.00 13 1 0.09 0.08 0.03 0.18 -0.09 0.07 -0.01 0.01 0.03 14 1 0.06 0.03 -0.07 0.14 -0.12 -0.11 -0.03 -0.00 -0.02 15 1 -0.09 0.06 0.03 -0.18 0.15 0.02 0.02 0.02 -0.01 31 32 33 A A A Frequencies -- 3013.5168 3018.5749 3049.1285 Red. masses -- 1.0403 1.0343 1.0991 Frc consts -- 5.5662 5.5528 6.0207 IR Inten -- 46.3257 49.1889 30.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.09 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.00 0.00 0.00 6 1 -0.03 -0.03 0.01 -0.37 -0.35 0.19 0.00 0.00 -0.00 7 1 -0.02 0.04 -0.00 -0.26 0.55 -0.05 -0.00 0.00 -0.00 8 1 0.01 -0.01 -0.03 0.18 -0.18 -0.51 0.00 -0.00 -0.00 9 1 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.02 -0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 12 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.12 0.57 0.02 -0.01 -0.04 -0.31 0.14 0.64 14 1 -0.50 -0.06 -0.46 0.03 0.00 0.03 0.52 0.05 0.44 15 1 0.20 0.26 -0.09 -0.02 -0.02 0.01 0.01 0.02 -0.03 34 35 36 A A A Frequencies -- 3061.0087 3082.2749 3082.4853 Red. masses -- 1.0913 1.0995 1.1027 Frc consts -- 6.0247 6.1543 6.1730 IR Inten -- 4.1765 58.0766 62.8636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 4 6 0.03 -0.06 -0.00 0.02 -0.04 -0.00 0.01 -0.01 -0.01 5 6 -0.01 0.05 0.01 0.00 -0.08 0.00 0.06 0.01 -0.07 6 1 -0.12 -0.10 0.06 0.34 0.30 -0.17 -0.45 -0.43 0.22 7 1 0.18 -0.37 0.04 -0.29 0.58 -0.06 -0.02 0.08 -0.02 8 1 0.09 -0.08 -0.26 -0.07 0.06 0.22 -0.21 0.23 0.64 9 1 -0.34 0.73 -0.07 -0.19 0.40 -0.04 -0.05 0.11 -0.01 10 1 -0.04 0.02 0.13 -0.03 0.02 0.09 -0.04 0.03 0.12 11 1 0.05 -0.13 0.01 0.07 -0.18 0.02 0.03 -0.07 0.01 12 1 0.03 0.05 -0.02 0.06 0.09 -0.03 0.02 0.03 -0.01 13 1 -0.02 0.01 0.05 -0.02 0.01 0.04 -0.00 0.00 0.01 14 1 -0.04 -0.00 -0.03 -0.03 -0.00 -0.03 -0.01 -0.00 -0.01 15 1 -0.05 -0.07 0.02 -0.08 -0.11 0.04 -0.02 -0.03 0.01 37 38 39 A A A Frequencies -- 3098.4095 3106.6684 3126.0603 Red. masses -- 1.0859 1.0933 1.0936 Frc consts -- 6.1423 6.2167 6.2965 IR Inten -- 33.8312 17.6615 83.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.05 -0.05 0.02 -0.02 -0.02 0.01 2 6 0.02 0.04 -0.01 0.00 -0.00 -0.00 -0.04 -0.05 0.02 3 6 0.02 -0.05 0.00 -0.02 0.04 -0.00 0.02 -0.04 0.00 4 6 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 5 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.02 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.05 0.11 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.00 8 1 -0.02 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.01 9 1 -0.12 0.26 -0.03 -0.02 0.03 -0.00 -0.03 0.07 -0.01 10 1 -0.02 0.01 0.07 0.01 -0.00 -0.02 -0.01 0.01 0.03 11 1 -0.21 0.58 -0.06 0.19 -0.52 0.05 -0.17 0.46 -0.05 12 1 -0.31 -0.46 0.16 0.00 0.01 -0.00 0.43 0.64 -0.22 13 1 0.03 -0.02 -0.08 0.07 -0.05 -0.17 0.04 -0.02 -0.09 14 1 0.06 0.00 0.06 0.12 0.01 0.12 0.06 0.00 0.06 15 1 0.23 0.31 -0.10 0.45 0.61 -0.20 0.16 0.22 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 368.000 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.036615 708.103002 773.864133 X 0.999961 -0.008658 0.001440 Y 0.008692 0.999636 -0.025530 Z -0.001218 0.025542 0.999673 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54121 0.12232 0.11192 Rotational constants (GHZ): 11.27705 2.54870 2.33212 Zero-point vibrational energy 356733.7 (Joules/Mol) 85.26140 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.60 197.42 309.11 377.12 432.69 (Kelvin) 682.63 823.14 1027.41 1143.20 1237.96 1338.75 1450.43 1469.20 1509.86 1531.81 1568.37 1682.76 1838.82 1867.47 1924.74 2014.14 2022.33 2071.34 2117.49 2119.52 2134.54 2139.52 2156.25 2459.45 4316.24 4335.78 4343.06 4387.02 4404.11 4434.71 4435.01 4457.92 4469.80 4497.70 Zero-point correction= 0.135873 (Hartree/Particle) Thermal correction to Energy= 0.145426 Thermal correction to Enthalpy= 0.146592 Thermal correction to Gibbs Free Energy= 0.096441 Sum of electronic and zero-point Energies= -196.466774 Sum of electronic and thermal Energies= -196.457220 Sum of electronic and thermal Enthalpies= -196.456055 Sum of electronic and thermal Free Energies= -196.506205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.256 27.920 85.516 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.704 Rotational 1.097 2.981 26.603 Vibrational 89.062 21.959 19.209 Vibration 1 0.734 1.979 4.985 Vibration 2 0.749 1.940 3.248 Vibration 3 0.774 1.874 2.391 Vibration 4 0.794 1.822 2.023 Vibration 5 0.814 1.773 1.776 Vibration 6 0.930 1.503 1.022 Vibration 7 1.013 1.331 0.756 Vibration 8 1.154 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.114851D-35 -35.939867 -82.754601 Total V=0 0.495024D+15 14.694627 33.835628 Vib (Bot) 0.202450D-48 -48.693683 -112.121349 Vib (Bot) 1 0.450078D+01 0.653288 1.504251 Vib (Bot) 2 0.184189D+01 0.265263 0.610791 Vib (Bot) 3 0.115623D+01 0.063044 0.145165 Vib (Bot) 4 0.934390D+00 -0.029472 -0.067861 Vib (Bot) 5 0.803417D+00 -0.095059 -0.218881 Vib (Bot) 6 0.468912D+00 -0.328909 -0.757341 Vib (Bot) 7 0.365880D+00 -0.436661 -1.005450 Vib (Bot) 8 0.263772D+00 -0.578771 -1.332670 Vib (V=0) 0.872590D+02 1.940810 4.468880 Vib (V=0) 1 0.502847D+01 0.701436 1.615115 Vib (V=0) 2 0.240855D+01 0.381755 0.879023 Vib (V=0) 3 0.175971D+01 0.245441 0.565149 Vib (V=0) 4 0.155976D+01 0.193057 0.444530 Vib (V=0) 5 0.144630D+01 0.160258 0.369007 Vib (V=0) 6 0.118548D+01 0.073893 0.170145 Vib (V=0) 7 0.111957D+01 0.049052 0.112945 Vib (V=0) 8 0.106531D+01 0.027476 0.063266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.390266D+08 7.591361 17.479755 Rotational 0.145363D+06 5.162455 11.886993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030992 0.000005612 -0.000031665 2 6 0.000023175 -0.000003995 0.000041279 3 6 -0.000039291 -0.000005144 -0.000006472 4 6 -0.000008750 0.000037563 -0.000028473 5 6 0.000013212 -0.000042326 0.000023315 6 1 0.000006348 -0.000000869 -0.000006093 7 1 -0.000003415 0.000004024 -0.000015272 8 1 0.000002915 0.000014897 0.000001044 9 1 -0.000001225 -0.000005016 0.000020488 10 1 0.000004927 -0.000013092 0.000007543 11 1 -0.000000748 0.000002553 -0.000013612 12 1 0.000012338 0.000004354 -0.000004694 13 1 -0.000006678 -0.000001980 -0.000002142 14 1 -0.000006673 0.000000768 -0.000000399 15 1 -0.000027126 0.000002652 0.000015153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042326 RMS 0.000017255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030916 RMS 0.000009752 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 --- 0.00120 0.00153 0.00242 0.01569 0.02059 Eigenvalues --- 0.02843 0.03990 0.04308 0.04500 0.04539 Eigenvalues --- 0.05534 0.05736 0.07648 0.10364 0.11391 Eigenvalues --- 0.11927 0.11973 0.12572 0.13519 0.14187 Eigenvalues --- 0.14631 0.15981 0.17209 0.19670 0.23011 Eigenvalues --- 0.27750 0.30070 0.30664 0.32403 0.32428 Eigenvalues --- 0.32901 0.33039 0.33376 0.33817 0.34080 Eigenvalues --- 0.34278 0.34420 0.34814 0.61082 Angle between quadratic step and forces= 81.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00139653 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 0.00002 0.00000 0.00007 0.00007 2.83650 R2 2.06875 0.00001 0.00000 0.00003 0.00003 2.06879 R3 2.06923 0.00000 0.00000 -0.00000 -0.00000 2.06923 R4 2.05938 -0.00003 0.00000 -0.00009 -0.00009 2.05929 R5 2.52196 -0.00003 0.00000 -0.00006 -0.00006 2.52190 R6 2.05600 -0.00001 0.00000 -0.00003 -0.00003 2.05596 R7 2.84004 0.00001 0.00000 0.00003 0.00003 2.84006 R8 2.05792 -0.00001 0.00000 -0.00004 -0.00004 2.05788 R9 2.90288 0.00003 0.00000 0.00017 0.00017 2.90305 R10 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 R11 2.07278 -0.00001 0.00000 -0.00004 -0.00004 2.07274 R12 2.06467 0.00001 0.00000 0.00002 0.00002 2.06469 R13 2.06602 -0.00001 0.00000 -0.00005 -0.00005 2.06597 R14 2.06509 -0.00002 0.00000 -0.00005 -0.00005 2.06504 A1 1.93021 -0.00000 0.00000 -0.00005 -0.00005 1.93016 A2 1.93127 0.00000 0.00000 -0.00001 -0.00001 1.93126 A3 1.97293 -0.00000 0.00000 -0.00001 -0.00001 1.97292 A4 1.85697 -0.00000 0.00000 -0.00005 -0.00005 1.85692 A5 1.88470 0.00000 0.00000 0.00002 0.00002 1.88472 A6 1.88319 0.00000 0.00000 0.00010 0.00010 1.88328 A7 2.23384 0.00002 0.00000 0.00008 0.00008 2.23393 A8 2.00405 -0.00001 0.00000 -0.00005 -0.00005 2.00400 A9 2.04529 -0.00001 0.00000 -0.00003 -0.00003 2.04526 A10 2.23774 0.00001 0.00000 0.00002 0.00002 2.23776 A11 2.04537 -0.00001 0.00000 -0.00004 -0.00004 2.04533 A12 2.00003 -0.00000 0.00000 0.00002 0.00002 2.00005 A13 1.96383 0.00001 0.00000 0.00001 0.00001 1.96384 A14 1.93772 -0.00000 0.00000 0.00002 0.00002 1.93774 A15 1.89683 0.00000 0.00000 0.00004 0.00004 1.89687 A16 1.91276 -0.00001 0.00000 -0.00008 -0.00008 1.91268 A17 1.89328 -0.00001 0.00000 -0.00011 -0.00011 1.89316 A18 1.85566 0.00001 0.00000 0.00012 0.00012 1.85578 A19 1.93667 -0.00000 0.00000 -0.00004 -0.00004 1.93662 A20 1.93843 -0.00001 0.00000 -0.00006 -0.00006 1.93837 A21 1.93751 -0.00001 0.00000 -0.00006 -0.00006 1.93745 A22 1.88220 0.00001 0.00000 0.00008 0.00008 1.88227 A23 1.88611 0.00000 0.00000 0.00003 0.00003 1.88615 A24 1.88063 0.00001 0.00000 0.00007 0.00007 1.88070 D1 2.14433 0.00000 0.00000 -0.00118 -0.00118 2.14315 D2 -0.99998 0.00000 0.00000 -0.00112 -0.00112 -1.00110 D3 -2.08567 -0.00000 0.00000 -0.00128 -0.00128 -2.08695 D4 1.05320 -0.00000 0.00000 -0.00122 -0.00122 1.05198 D5 0.02873 -0.00000 0.00000 -0.00116 -0.00116 0.02757 D6 -3.11558 -0.00000 0.00000 -0.00110 -0.00110 -3.11668 D7 -0.00844 0.00000 0.00000 0.00002 0.00002 -0.00841 D8 -3.13945 0.00000 0.00000 0.00010 0.00010 -3.13935 D9 3.13593 0.00000 0.00000 -0.00004 -0.00004 3.13589 D10 0.00492 0.00000 0.00000 0.00004 0.00004 0.00496 D11 -2.11283 0.00000 0.00000 0.00203 0.00203 -2.11080 D12 0.03823 -0.00000 0.00000 0.00196 0.00196 0.04018 D13 2.07326 0.00001 0.00000 0.00214 0.00214 2.07540 D14 1.01841 0.00000 0.00000 0.00195 0.00195 1.02037 D15 -3.11372 -0.00000 0.00000 0.00188 0.00188 -3.11184 D16 -1.07868 0.00001 0.00000 0.00206 0.00206 -1.07661 D17 -3.08735 -0.00000 0.00000 -0.00007 -0.00007 -3.08742 D18 -0.99393 -0.00000 0.00000 -0.00004 -0.00004 -0.99397 D19 1.09808 -0.00000 0.00000 -0.00004 -0.00004 1.09804 D20 1.03089 -0.00000 0.00000 -0.00005 -0.00005 1.03085 D21 3.12432 -0.00000 0.00000 -0.00002 -0.00002 3.12430 D22 -1.06686 -0.00000 0.00000 -0.00002 -0.00002 -1.06688 D23 -0.98821 0.00000 0.00000 -0.00009 -0.00009 -0.98830 D24 1.10521 0.00000 0.00000 -0.00006 -0.00006 1.10515 D25 -3.08597 0.00000 0.00000 -0.00006 -0.00006 -3.08602 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-3.211529D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,14) 1.095 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3345 -DE/DX = 0.0 ! ! R6 R(2,12) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5029 -DE/DX = 0.0 ! ! R8 R(3,11) 1.089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5362 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0968 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.5901 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6529 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.04 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.3938 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9864 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9043 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9945 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.8206 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.1847 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.2141 -DE/DX = 0.0 ! ! A11 A(2,3,11) 117.1888 -DE/DX = 0.0 ! ! A12 A(4,3,11) 114.5946 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.5196 -DE/DX = 0.0 ! ! A14 A(3,4,9) 111.0244 -DE/DX = 0.0 ! ! A15 A(3,4,10) 108.6824 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.5885 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.4702 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3283 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9604 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.0603 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.0077 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8464 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.0682 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.7559 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 122.7933 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -57.3589 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -119.5736 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 60.2742 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 1.5796 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -178.5727 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.4821 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -179.8714 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 179.6732 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 0.2839 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.94 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.3023 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) 118.9119 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) 58.4626 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) -178.2951 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) -61.6855 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -176.896 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -56.9501 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 62.9133 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 59.0632 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 179.0092 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -61.1275 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -56.6254 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 63.3205 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -176.8161 -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 0.155256D+00 0.394620D+00 0.131631D+01 x 0.838017D-01 0.213003D+00 0.710501D+00 y 0.141845D-01 0.360534D-01 0.120261D+00 z -0.129925D+00 -0.330235D+00 -0.110155D+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 0.824925D+02 0.122241D+02 0.136012D+02 aniso 0.330765D+02 0.490142D+01 0.545357D+01 xx 0.934018D+02 0.138407D+02 0.153999D+02 yx -0.283011D+01 -0.419379D+00 -0.466622D+00 yy 0.692660D+02 0.102642D+02 0.114204D+02 zx 0.142828D+02 0.211650D+01 0.235492D+01 zy -0.173607D+01 -0.257259D+00 -0.286239D+00 zz 0.848097D+02 0.125675D+02 0.139832D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00231068 0.00030944 0.00082523 6 1.52880627 -0.26106344 -2.37250347 6 4.03910471 -0.34781001 -2.59868723 6 5.99460083 -0.18854330 -0.54527997 6 7.82070563 2.03681830 -0.91923876 1 9.28179086 2.04656421 0.53952769 1 8.76053595 1.92560481 -2.75575603 1 6.81789009 3.84003253 -0.83329413 1 5.10777173 -0.05104491 1.31213708 1 7.09361792 -1.94596328 -0.53738415 1 4.80599915 -0.54110110 -4.49857074 1 0.42456409 -0.39850492 -4.10134264 1 -1.23686438 1.65671727 -0.10843302 1 -1.24239008 -1.63680588 0.25337001 1 1.15788379 0.18242665 1.69252295 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.155256D+00 0.394620D+00 0.131631D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.155256D+00 0.394620D+00 0.131631D+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 0.824925D+02 0.122241D+02 0.136012D+02 aniso 0.330765D+02 0.490142D+01 0.545357D+01 xx 0.104032D+03 0.154160D+02 0.171526D+02 yx 0.218871D+01 0.324333D+00 0.360870D+00 yy 0.691786D+02 0.102512D+02 0.114060D+02 zx -0.225631D+01 -0.334351D+00 -0.372016D+00 zy 0.594913D+00 0.881571D-01 0.980880D-01 zz 0.742665D+02 0.110052D+02 0.122449D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H10\ESSELMAN\22-May-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C5H10 cis 2-pentene C1 (H2O, 95 C)\\0,1\C,-0.0007887052,-0 .0000902798,-0.0010404096\C,-0.0006815706,0.0010985589,1.4999321979\C, 1.0511729644,0.0001953427,2.3213101103\C,2.5106247043,-0.0122080641,1. 9628351892\C,3.248485705,-1.2284904427,2.5424431116\H,4.3158319722,-1. 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THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 16 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.2 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 12:27:17 2025.