Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262095/Gau-1076822.inp" -scrdir="/scratch/webmo-1704971/262095/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1076823. 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). 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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 19-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=ethanol) ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ---------------------------- C4H8 cis-2-butene C2v (EtOH) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50072 B2 1.33416 B3 1.50072 B4 1.09482 B5 1.09482 B6 1.08979 B7 1.08782 B8 1.08782 B9 1.09482 B10 1.08979 B11 1.09482 A1 127.91968 A2 127.91968 A3 110.65625 A4 110.65625 A5 113.02764 A6 114.91869 A7 114.91869 A8 110.65625 A9 113.02764 A10 110.65625 D1 0. D2 121.17248 D3 -121.17248 D4 0. D5 -58.82752 D6 180. D7 -121.17248 D8 0. D9 121.17248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 estimate D2E/DX2 ! ! R2 R(1,10) 1.0948 estimate D2E/DX2 ! ! R3 R(1,11) 1.0898 estimate D2E/DX2 ! ! R4 R(1,12) 1.0948 estimate D2E/DX2 ! ! R5 R(2,3) 1.3342 estimate D2E/DX2 ! ! R6 R(2,9) 1.0878 estimate D2E/DX2 ! ! R7 R(3,4) 1.5007 estimate D2E/DX2 ! ! R8 R(3,8) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.0948 estimate D2E/DX2 ! ! R10 R(4,6) 1.0948 estimate D2E/DX2 ! ! R11 R(4,7) 1.0898 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.6563 estimate D2E/DX2 ! ! A2 A(2,1,11) 113.0276 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.6563 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.924 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.3765 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.924 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.9197 estimate D2E/DX2 ! ! A8 A(1,2,9) 114.9187 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.1616 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.9197 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.1616 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.9187 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.6563 estimate D2E/DX2 ! ! A14 A(3,4,6) 110.6563 estimate D2E/DX2 ! ! A15 A(3,4,7) 113.0276 estimate D2E/DX2 ! ! A16 A(5,4,6) 106.3765 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.924 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.924 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -121.1725 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 58.8275 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 121.1725 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -58.8275 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 121.1725 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -121.1725 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -58.8275 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 58.8275 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 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 1.500720 3 6 0 1.052481 0.000000 2.320635 4 6 0 2.507600 0.000000 1.953497 5 1 0 3.011799 0.876523 2.373167 6 1 0 3.011799 -0.876523 2.373167 7 1 0 2.675582 0.000000 0.876731 8 1 0 0.849427 0.000000 3.389335 9 1 0 -0.986551 0.000000 1.959053 10 1 0 -0.530266 0.876523 -0.386209 11 1 0 1.002952 0.000000 -0.426299 12 1 0 -0.530266 -0.876523 -0.386209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500720 0.000000 3 C 2.548150 1.334158 0.000000 4 C 3.178712 2.548150 1.500720 0.000000 5 H 3.933338 3.255824 2.147086 1.094821 0.000000 6 H 3.933338 3.255824 2.147086 1.094821 1.753046 7 H 2.815563 2.747381 2.172399 1.089790 1.766538 8 H 3.494155 2.070843 1.087819 2.193438 2.544945 9 H 2.193438 1.087819 2.070843 3.494155 4.114193 10 H 1.094821 2.147086 3.255824 3.933338 4.490032 11 H 1.089790 2.172399 2.747381 2.815563 3.555386 12 H 1.094821 2.147086 3.255824 3.933338 4.820120 6 7 8 9 10 6 H 0.000000 7 H 1.766538 0.000000 8 H 2.544945 3.106127 0.000000 9 H 4.114193 3.818722 2.327342 0.000000 10 H 4.820120 3.555386 4.114193 2.544945 0.000000 11 H 3.555386 2.120278 3.818722 3.106127 1.766538 12 H 4.490032 3.555386 4.114193 2.544945 1.753046 11 12 11 H 0.000000 12 H 1.766538 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.589356 -0.521547 2 6 0 0.000000 0.667079 0.662331 3 6 0 -0.000000 -0.667079 0.662331 4 6 0 -0.000000 -1.589356 -0.521547 5 1 0 0.876523 -2.245016 -0.500339 6 1 0 -0.876523 -2.245016 -0.500339 7 1 0 -0.000000 -1.060139 -1.474213 8 1 0 0.000000 -1.163671 1.630188 9 1 0 0.000000 1.163671 1.630188 10 1 0 0.876523 2.245016 -0.500339 11 1 0 0.000000 1.060139 -1.474213 12 1 0 -0.876523 2.245016 -0.500339 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3817211 5.0682184 4.0634776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4844697478 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+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= 12. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.589356 -0.521547 2 C 2 1.9255 1.100 0.000000 0.667079 0.662331 3 C 3 1.9255 1.100 -0.000000 -0.667079 0.662331 4 C 4 1.9255 1.100 -0.000000 -1.589356 -0.521547 5 H 5 1.4430 1.100 0.876523 -2.245016 -0.500339 6 H 6 1.4430 1.100 -0.876523 -2.245016 -0.500339 7 H 7 1.4430 1.100 -0.000000 -1.060139 -1.474213 8 H 8 1.4430 1.100 -0.000000 -1.163671 1.630188 9 H 9 1.4430 1.100 0.000000 1.163671 1.630188 10 H 10 1.4430 1.100 0.876523 2.245016 -0.500339 11 H 11 1.4430 1.100 0.000000 1.060139 -1.474213 12 H 12 1.4430 1.100 -0.876523 2.245016 -0.500339 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.11D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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= 3036108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 943 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 620 508. Error on total polarization charges = 0.01275 SCF Done: E(RB3LYP) = -157.277793834 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16771 -10.16685 -10.16237 -10.16235 -0.80003 Alpha occ. eigenvalues -- -0.72502 -0.65842 -0.52772 -0.48155 -0.41939 Alpha occ. eigenvalues -- -0.41777 -0.40302 -0.38704 -0.36616 -0.33515 Alpha occ. eigenvalues -- -0.24905 Alpha virt. eigenvalues -- 0.00563 0.01478 0.02720 0.03080 0.05074 Alpha virt. eigenvalues -- 0.05336 0.06615 0.07446 0.08254 0.08496 Alpha virt. eigenvalues -- 0.10260 0.10718 0.12071 0.13840 0.14669 Alpha virt. eigenvalues -- 0.14901 0.16138 0.16832 0.19524 0.19943 Alpha virt. eigenvalues -- 0.22278 0.23085 0.23804 0.24157 0.24905 Alpha virt. eigenvalues -- 0.27491 0.33091 0.40491 0.40531 0.40603 Alpha virt. eigenvalues -- 0.43867 0.44236 0.47196 0.49797 0.50580 Alpha virt. eigenvalues -- 0.52901 0.53347 0.53824 0.56371 0.59240 Alpha virt. eigenvalues -- 0.59972 0.61694 0.61725 0.62891 0.64692 Alpha virt. eigenvalues -- 0.68773 0.68825 0.70891 0.72437 0.74936 Alpha virt. eigenvalues -- 0.75346 0.78962 0.81812 0.84174 0.84568 Alpha virt. eigenvalues -- 0.95011 0.97936 1.00554 1.05409 1.07706 Alpha virt. eigenvalues -- 1.10896 1.12554 1.18406 1.20724 1.24273 Alpha virt. eigenvalues -- 1.29980 1.31507 1.34737 1.41193 1.44591 Alpha virt. eigenvalues -- 1.45980 1.47587 1.48520 1.58978 1.65711 Alpha virt. eigenvalues -- 1.71377 1.79183 1.80221 1.82182 1.89562 Alpha virt. eigenvalues -- 1.95687 2.05556 2.09765 2.14196 2.16649 Alpha virt. eigenvalues -- 2.24954 2.25782 2.25812 2.26392 2.27184 Alpha virt. eigenvalues -- 2.33016 2.35687 2.42102 2.52575 2.53927 Alpha virt. eigenvalues -- 2.54659 2.60601 2.63180 2.66665 2.67835 Alpha virt. eigenvalues -- 2.78762 2.79351 2.80452 2.82938 2.90994 Alpha virt. eigenvalues -- 2.98050 3.08624 3.10910 3.15903 3.18471 Alpha virt. eigenvalues -- 3.18503 3.24352 3.28481 3.31118 3.33730 Alpha virt. eigenvalues -- 3.34969 3.36960 3.46036 3.47333 3.52290 Alpha virt. eigenvalues -- 3.55775 3.58314 3.59900 3.67195 3.69080 Alpha virt. eigenvalues -- 3.74002 3.77242 3.84752 3.93249 4.20412 Alpha virt. eigenvalues -- 4.22758 4.23608 4.32736 4.43752 4.46077 Alpha virt. eigenvalues -- 4.91580 23.71479 23.97630 24.02998 24.21928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099558 0.255522 -0.006476 -0.090927 0.002256 0.002256 2 C 0.255522 4.896497 0.629313 -0.006476 -0.008732 -0.008732 3 C -0.006476 0.629313 4.896497 0.255522 -0.039397 -0.039397 4 C -0.090927 -0.006476 0.255522 5.099558 0.411550 0.411550 5 H 0.002256 -0.008732 -0.039397 0.411550 0.576724 -0.037566 6 H 0.002256 -0.008732 -0.039397 0.411550 -0.037566 0.576724 7 H -0.006992 0.015454 -0.070786 0.427659 -0.028738 -0.028738 8 H 0.010535 -0.044921 0.409277 -0.050653 -0.002828 -0.002828 9 H -0.050653 0.409277 -0.044921 0.010535 -0.000230 -0.000230 10 H 0.411550 -0.039397 -0.008732 0.002256 0.000299 -0.000170 11 H 0.427659 -0.070786 0.015454 -0.006992 -0.000089 -0.000089 12 H 0.411550 -0.039397 -0.008732 0.002256 -0.000170 0.000299 7 8 9 10 11 12 1 C -0.006992 0.010535 -0.050653 0.411550 0.427659 0.411550 2 C 0.015454 -0.044921 0.409277 -0.039397 -0.070786 -0.039397 3 C -0.070786 0.409277 -0.044921 -0.008732 0.015454 -0.008732 4 C 0.427659 -0.050653 0.010535 0.002256 -0.006992 0.002256 5 H -0.028738 -0.002828 -0.000230 0.000299 -0.000089 -0.000170 6 H -0.028738 -0.002828 -0.000230 -0.000170 -0.000089 0.000299 7 H 0.568489 0.006856 -0.000144 -0.000089 0.005746 -0.000089 8 H 0.006856 0.600476 -0.013552 -0.000230 -0.000144 -0.000230 9 H -0.000144 -0.013552 0.600476 -0.002828 0.006856 -0.002828 10 H -0.000089 -0.000230 -0.002828 0.576724 -0.028738 -0.037566 11 H 0.005746 -0.000144 0.006856 -0.028738 0.568489 -0.028738 12 H -0.000089 -0.000230 -0.002828 -0.037566 -0.028738 0.576724 Mulliken charges: 1 1 C -0.465838 2 C 0.012380 3 C 0.012380 4 C -0.465838 5 H 0.126921 6 H 0.126921 7 H 0.111373 8 H 0.088244 9 H 0.088244 10 H 0.126921 11 H 0.111373 12 H 0.126921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100624 2 C 0.100624 3 C 0.100624 4 C -0.100624 Electronic spatial extent (au): = 355.8691 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3322 Tot= 0.3322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4878 YY= -24.9802 ZZ= -26.3613 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8780 YY= 1.6296 ZZ= 0.2484 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.6777 XYY= 0.0000 XXY= -0.0000 XXZ= -1.7292 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.2655 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.7997 YYYY= -329.1490 ZZZZ= -119.6818 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -58.2981 XXZZ= -31.5559 YYZZ= -76.9718 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.174844697478D+02 E-N=-5.988181591902D+02 KE= 1.564841523874D+02 Symmetry A1 KE= 7.644733151699D+01 Symmetry A2 KE= 1.960261432446D+00 Symmetry B1 KE= 4.111566638734D+00 Symmetry B2 KE= 7.396499279921D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000544 0.000000000 -0.000006166 2 6 -0.000028956 0.000000000 0.000010046 3 6 -0.000002657 0.000000000 0.000030534 4 6 0.000005846 0.000000000 -0.000002036 5 1 -0.000000724 0.000060337 -0.000011111 6 1 -0.000000724 -0.000060337 -0.000011111 7 1 0.000009818 -0.000000000 0.000006505 8 1 -0.000003069 -0.000000000 -0.000006165 9 1 0.000006729 -0.000000000 0.000001468 10 1 0.000010951 0.000060337 -0.000002017 11 1 -0.000008709 -0.000000000 -0.000007929 12 1 0.000010951 -0.000060337 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060337 RMS 0.000021976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043714 RMS 0.000019835 Search for a local minimum. Step number 1 out of a maximum of 55 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 --- 0.00756 0.00756 0.01658 0.01658 0.02960 Eigenvalues --- 0.06948 0.06948 0.07325 0.07325 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.32302 Eigenvalues --- 0.32302 0.34261 0.34261 0.34261 0.34261 Eigenvalues --- 0.34837 0.34837 0.35066 0.35066 0.58534 RFO step: Lambda=-1.12247428D-07 EMin= 7.56416851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022447 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83595 0.00002 0.00000 0.00006 0.00006 2.83601 R2 2.06891 0.00004 0.00000 0.00013 0.00013 2.06904 R3 2.05941 -0.00000 0.00000 -0.00001 -0.00001 2.05939 R4 2.06891 0.00004 0.00000 0.00013 0.00013 2.06904 R5 2.52119 0.00001 0.00000 0.00002 0.00002 2.52121 R6 2.05568 -0.00001 0.00000 -0.00002 -0.00002 2.05566 R7 2.83595 0.00002 0.00000 0.00006 0.00006 2.83601 R8 2.05568 -0.00001 0.00000 -0.00002 -0.00002 2.05566 R9 2.06891 0.00004 0.00000 0.00013 0.00013 2.06904 R10 2.06891 0.00004 0.00000 0.00013 0.00013 2.06904 R11 2.05941 -0.00000 0.00000 -0.00001 -0.00001 2.05939 A1 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93127 A2 1.97270 0.00001 0.00000 -0.00002 -0.00002 1.97268 A3 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93127 A4 1.88363 -0.00001 0.00000 -0.00015 -0.00015 1.88348 A5 1.85662 0.00004 0.00000 0.00044 0.00044 1.85706 A6 1.88363 -0.00001 0.00000 -0.00015 -0.00015 1.88348 A7 2.23262 -0.00002 0.00000 -0.00010 -0.00010 2.23252 A8 2.00571 0.00002 0.00000 0.00008 0.00008 2.00579 A9 2.04486 0.00001 0.00000 0.00002 0.00002 2.04488 A10 2.23262 -0.00002 0.00000 -0.00010 -0.00010 2.23252 A11 2.04486 0.00001 0.00000 0.00002 0.00002 2.04488 A12 2.00571 0.00002 0.00000 0.00008 0.00008 2.00579 A13 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93127 A14 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93127 A15 1.97270 0.00001 0.00000 -0.00002 -0.00002 1.97268 A16 1.85662 0.00004 0.00000 0.00044 0.00044 1.85706 A17 1.88363 -0.00001 0.00000 -0.00015 -0.00015 1.88348 A18 1.88363 -0.00001 0.00000 -0.00015 -0.00015 1.88348 D1 -2.11486 0.00002 0.00000 0.00024 0.00024 -2.11462 D2 1.02673 0.00002 0.00000 0.00024 0.00024 1.02697 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.11486 -0.00002 0.00000 -0.00024 -0.00024 2.11462 D6 -1.02673 -0.00002 0.00000 -0.00024 -0.00024 -1.02697 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11486 -0.00002 0.00000 -0.00024 -0.00024 2.11462 D12 -2.11486 0.00002 0.00000 0.00024 0.00024 -2.11462 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -1.02673 -0.00002 0.00000 -0.00024 -0.00024 -1.02697 D15 1.02673 0.00002 0.00000 0.00024 0.00024 1.02697 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-5.612341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5007 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0948 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.6563 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.0276 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.6563 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.924 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.3765 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9197 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.9187 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1616 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9197 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.1616 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9187 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.6563 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.6563 -DE/DX = 0.0 ! ! A15 A(3,4,7) 113.0276 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.3765 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.924 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.924 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.1725 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.8275 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.1725 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.8275 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 121.1725 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -121.1725 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -58.8275 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 58.8275 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 0.000000 0.000000 1.500720 3 6 0 1.052481 0.000000 2.320635 4 6 0 2.507600 0.000000 1.953497 5 1 0 3.011799 0.876523 2.373167 6 1 0 3.011799 -0.876523 2.373167 7 1 0 2.675582 -0.000000 0.876731 8 1 0 0.849427 0.000000 3.389335 9 1 0 -0.986551 0.000000 1.959053 10 1 0 -0.530266 0.876523 -0.386209 11 1 0 1.002952 -0.000000 -0.426299 12 1 0 -0.530266 -0.876523 -0.386209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500720 0.000000 3 C 2.548150 1.334158 0.000000 4 C 3.178712 2.548150 1.500720 0.000000 5 H 3.933338 3.255824 2.147086 1.094821 0.000000 6 H 3.933338 3.255824 2.147086 1.094821 1.753046 7 H 2.815563 2.747381 2.172399 1.089790 1.766538 8 H 3.494155 2.070843 1.087819 2.193438 2.544945 9 H 2.193438 1.087819 2.070843 3.494155 4.114193 10 H 1.094821 2.147086 3.255824 3.933338 4.490032 11 H 1.089790 2.172399 2.747381 2.815563 3.555386 12 H 1.094821 2.147086 3.255824 3.933338 4.820120 6 7 8 9 10 6 H 0.000000 7 H 1.766538 0.000000 8 H 2.544945 3.106127 0.000000 9 H 4.114193 3.818722 2.327342 0.000000 10 H 4.820120 3.555386 4.114193 2.544945 0.000000 11 H 3.555386 2.120278 3.818722 3.106127 1.766538 12 H 4.490032 3.555386 4.114193 2.544945 1.753046 11 12 11 H 0.000000 12 H 1.766538 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.589356 -0.521547 2 6 0 0.000000 0.667079 0.662331 3 6 0 -0.000000 -0.667079 0.662331 4 6 0 -0.000000 -1.589356 -0.521547 5 1 0 0.876523 -2.245016 -0.500339 6 1 0 -0.876523 -2.245016 -0.500339 7 1 0 0.000000 -1.060139 -1.474213 8 1 0 0.000000 -1.163671 1.630188 9 1 0 0.000000 1.163671 1.630188 10 1 0 0.876523 2.245016 -0.500339 11 1 0 0.000000 1.060139 -1.474213 12 1 0 -0.876523 2.245016 -0.500339 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3817211 5.0682184 4.0634776 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50072049 B2=1.334158 B3=1.50072049 B4=1.09482071 B5=1.09482071 B6=1.08979041 B7=1.08781928 B8=1.08781928 B9=1.09482071 B10=1.08979041 B11=1.09482071 A1=127.9196762 A2=127.9196762 A3=110.6562507 A4=110.6562507 A5=113.0276449 A6=114.9186874 A7=114.9186874 A8=110.6562507 A9=113.0276449 A10=110.6562507 D1=0. D2=121.1724843 D3=-121.1724843 D4=0. D5=-58.8275157 D6=180. D7=-121.1724843 D8=0. D9=121.1724843 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C4H8 cis-2-butene C2v (EtOH)\\0,1\C,0.,0.,0.\C,0.,0.0000000001,1.500720488 \C,1.0524813358,0.0000000001,2.3206354877\C,2.507600339,0.,1.953496999 \H,3.0117993573,0.8765230008,2.3731673026\H,3.0117993573,-0.8765230008 ,2.3731673027\H,2.6755820388,-0.0000000001,0.8767308738\H,0.8494269303 ,0.0000000002,3.3893354897\H,-0.9865505308,0.0000000001,1.9590531577\H ,-0.5302660328,0.8765230008,-0.3862094618\H,1.0029517924,-0.0000000001 ,-0.4262990055\H,-0.5302660328,-0.8765230009,-0.3862094617\\Version=ES 64L-G16RevC.01\State=1-A1\HF=-157.2777938\RMSD=7.800e-09\RMSF=2.198e-0 5\Dipole=0.0803251,0.,-0.1031091\Quadrupole=0.8237262,-1.396243,0.5725 168,0.,0.4978223,0.\PG=C02V [SGV(C4H4),X(H4)]\\@ The archive entry for this job was punched. SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:25:57 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262095/Gau-1076823.chk" ---------------------------- C4H8 cis-2-butene C2v (EtOH) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.0000000001,1.500720488 C,0,1.0524813358,0.0000000001,2.3206354877 C,0,2.507600339,0.,1.953496999 H,0,3.0117993573,0.8765230008,2.3731673026 H,0,3.0117993573,-0.8765230008,2.3731673027 H,0,2.6755820388,-0.0000000001,0.8767308738 H,0,0.8494269303,0.0000000002,3.3893354897 H,0,-0.9865505308,0.0000000001,1.9590531577 H,0,-0.5302660328,0.8765230008,-0.3862094618 H,0,1.0029517924,-0.0000000001,-0.4262990055 H,0,-0.5302660328,-0.8765230009,-0.3862094617 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3342 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5007 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.6563 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.0276 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.6563 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.924 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.3765 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.924 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9197 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 114.9187 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1616 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9197 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.1616 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.9187 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.6563 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.6563 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 113.0276 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 106.3765 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.924 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.924 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -121.1725 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 58.8275 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 121.1725 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -58.8275 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 121.1725 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -121.1725 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -58.8275 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 58.8275 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 0.000000 0.000000 1.500720 3 6 0 1.052481 0.000000 2.320635 4 6 0 2.507600 0.000000 1.953497 5 1 0 3.011799 0.876523 2.373167 6 1 0 3.011799 -0.876523 2.373167 7 1 0 2.675582 -0.000000 0.876731 8 1 0 0.849427 0.000000 3.389335 9 1 0 -0.986551 0.000000 1.959053 10 1 0 -0.530266 0.876523 -0.386209 11 1 0 1.002952 -0.000000 -0.426299 12 1 0 -0.530266 -0.876523 -0.386209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500720 0.000000 3 C 2.548150 1.334158 0.000000 4 C 3.178712 2.548150 1.500720 0.000000 5 H 3.933338 3.255824 2.147086 1.094821 0.000000 6 H 3.933338 3.255824 2.147086 1.094821 1.753046 7 H 2.815563 2.747381 2.172399 1.089790 1.766538 8 H 3.494155 2.070843 1.087819 2.193438 2.544945 9 H 2.193438 1.087819 2.070843 3.494155 4.114193 10 H 1.094821 2.147086 3.255824 3.933338 4.490032 11 H 1.089790 2.172399 2.747381 2.815563 3.555386 12 H 1.094821 2.147086 3.255824 3.933338 4.820120 6 7 8 9 10 6 H 0.000000 7 H 1.766538 0.000000 8 H 2.544945 3.106127 0.000000 9 H 4.114193 3.818722 2.327342 0.000000 10 H 4.820120 3.555386 4.114193 2.544945 0.000000 11 H 3.555386 2.120278 3.818722 3.106127 1.766538 12 H 4.490032 3.555386 4.114193 2.544945 1.753046 11 12 11 H 0.000000 12 H 1.766538 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.589356 -0.521547 2 6 0 0.000000 0.667079 0.662331 3 6 0 -0.000000 -0.667079 0.662331 4 6 0 -0.000000 -1.589356 -0.521547 5 1 0 0.876523 -2.245016 -0.500339 6 1 0 -0.876523 -2.245016 -0.500339 7 1 0 0.000000 -1.060139 -1.474213 8 1 0 0.000000 -1.163671 1.630188 9 1 0 0.000000 1.163671 1.630188 10 1 0 0.876523 2.245016 -0.500339 11 1 0 0.000000 1.060139 -1.474213 12 1 0 -0.876523 2.245016 -0.500339 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3817211 5.0682184 4.0634776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4844697478 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+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= 12. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.589356 -0.521547 2 C 2 1.9255 1.100 0.000000 0.667079 0.662331 3 C 3 1.9255 1.100 -0.000000 -0.667079 0.662331 4 C 4 1.9255 1.100 -0.000000 -1.589356 -0.521547 5 H 5 1.4430 1.100 0.876523 -2.245016 -0.500339 6 H 6 1.4430 1.100 -0.876523 -2.245016 -0.500339 7 H 7 1.4430 1.100 -0.000000 -1.060139 -1.474213 8 H 8 1.4430 1.100 0.000000 -1.163671 1.630188 9 H 9 1.4430 1.100 0.000000 1.163671 1.630188 10 H 10 1.4430 1.100 0.876523 2.245016 -0.500339 11 H 11 1.4430 1.100 0.000000 1.060139 -1.474213 12 H 12 1.4430 1.100 -0.876523 2.245016 -0.500339 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.11D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262095/Gau-1076823.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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= 3036108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 756 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 823 584. Error on total polarization charges = 0.01275 SCF Done: E(RB3LYP) = -157.277793834 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.55469031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 24.8520, EpsInf= 1.8526) 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=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=94217654. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.24D-14 5.56D-09 XBig12= 6.12D+01 6.21D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-14 5.56D-09 XBig12= 1.26D+01 1.04D+00. 18 vectors produced by pass 2 Test12= 1.24D-14 5.56D-09 XBig12= 6.18D-01 1.26D-01. 18 vectors produced by pass 3 Test12= 1.24D-14 5.56D-09 XBig12= 5.25D-03 1.09D-02. 18 vectors produced by pass 4 Test12= 1.24D-14 5.56D-09 XBig12= 2.01D-05 6.48D-04. 17 vectors produced by pass 5 Test12= 1.24D-14 5.56D-09 XBig12= 5.33D-08 3.79D-05. 9 vectors produced by pass 6 Test12= 1.24D-14 5.56D-09 XBig12= 7.34D-11 1.71D-06. 3 vectors produced by pass 7 Test12= 1.24D-14 5.56D-09 XBig12= 1.03D-13 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 119 with 18 vectors. Isotropic polarizability for W= 0.000000 64.89 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16771 -10.16685 -10.16237 -10.16235 -0.80003 Alpha occ. eigenvalues -- -0.72502 -0.65842 -0.52772 -0.48155 -0.41938 Alpha occ. eigenvalues -- -0.41777 -0.40302 -0.38704 -0.36616 -0.33515 Alpha occ. eigenvalues -- -0.24905 Alpha virt. eigenvalues -- 0.00563 0.01478 0.02720 0.03080 0.05074 Alpha virt. eigenvalues -- 0.05336 0.06615 0.07446 0.08254 0.08496 Alpha virt. eigenvalues -- 0.10260 0.10718 0.12071 0.13840 0.14669 Alpha virt. eigenvalues -- 0.14901 0.16138 0.16832 0.19524 0.19943 Alpha virt. eigenvalues -- 0.22278 0.23085 0.23804 0.24157 0.24905 Alpha virt. eigenvalues -- 0.27491 0.33091 0.40491 0.40531 0.40603 Alpha virt. eigenvalues -- 0.43867 0.44236 0.47196 0.49797 0.50580 Alpha virt. eigenvalues -- 0.52901 0.53347 0.53824 0.56371 0.59240 Alpha virt. eigenvalues -- 0.59972 0.61694 0.61725 0.62891 0.64692 Alpha virt. eigenvalues -- 0.68773 0.68825 0.70891 0.72437 0.74936 Alpha virt. eigenvalues -- 0.75346 0.78962 0.81812 0.84174 0.84568 Alpha virt. eigenvalues -- 0.95011 0.97936 1.00554 1.05409 1.07706 Alpha virt. eigenvalues -- 1.10896 1.12554 1.18406 1.20724 1.24273 Alpha virt. eigenvalues -- 1.29980 1.31507 1.34737 1.41193 1.44591 Alpha virt. eigenvalues -- 1.45980 1.47587 1.48520 1.58978 1.65711 Alpha virt. eigenvalues -- 1.71377 1.79183 1.80221 1.82182 1.89562 Alpha virt. eigenvalues -- 1.95687 2.05556 2.09765 2.14196 2.16649 Alpha virt. eigenvalues -- 2.24954 2.25782 2.25812 2.26392 2.27184 Alpha virt. eigenvalues -- 2.33016 2.35687 2.42102 2.52575 2.53927 Alpha virt. eigenvalues -- 2.54659 2.60601 2.63180 2.66665 2.67835 Alpha virt. eigenvalues -- 2.78762 2.79351 2.80452 2.82938 2.90994 Alpha virt. eigenvalues -- 2.98050 3.08624 3.10910 3.15903 3.18471 Alpha virt. eigenvalues -- 3.18503 3.24352 3.28481 3.31118 3.33730 Alpha virt. eigenvalues -- 3.34969 3.36960 3.46036 3.47333 3.52290 Alpha virt. eigenvalues -- 3.55775 3.58314 3.59900 3.67195 3.69080 Alpha virt. eigenvalues -- 3.74002 3.77242 3.84752 3.93249 4.20412 Alpha virt. eigenvalues -- 4.22758 4.23608 4.32736 4.43752 4.46077 Alpha virt. eigenvalues -- 4.91580 23.71479 23.97630 24.02998 24.21928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099558 0.255522 -0.006476 -0.090927 0.002256 0.002256 2 C 0.255522 4.896497 0.629313 -0.006476 -0.008732 -0.008732 3 C -0.006476 0.629313 4.896497 0.255522 -0.039397 -0.039397 4 C -0.090927 -0.006476 0.255522 5.099558 0.411550 0.411550 5 H 0.002256 -0.008732 -0.039397 0.411550 0.576724 -0.037566 6 H 0.002256 -0.008732 -0.039397 0.411550 -0.037566 0.576724 7 H -0.006992 0.015454 -0.070786 0.427659 -0.028738 -0.028738 8 H 0.010535 -0.044921 0.409277 -0.050653 -0.002828 -0.002828 9 H -0.050653 0.409277 -0.044921 0.010535 -0.000230 -0.000230 10 H 0.411550 -0.039397 -0.008732 0.002256 0.000299 -0.000170 11 H 0.427659 -0.070786 0.015454 -0.006992 -0.000089 -0.000089 12 H 0.411550 -0.039397 -0.008732 0.002256 -0.000170 0.000299 7 8 9 10 11 12 1 C -0.006992 0.010535 -0.050653 0.411550 0.427659 0.411550 2 C 0.015454 -0.044921 0.409277 -0.039397 -0.070786 -0.039397 3 C -0.070786 0.409277 -0.044921 -0.008732 0.015454 -0.008732 4 C 0.427659 -0.050653 0.010535 0.002256 -0.006992 0.002256 5 H -0.028738 -0.002828 -0.000230 0.000299 -0.000089 -0.000170 6 H -0.028738 -0.002828 -0.000230 -0.000170 -0.000089 0.000299 7 H 0.568489 0.006856 -0.000144 -0.000089 0.005746 -0.000089 8 H 0.006856 0.600476 -0.013552 -0.000230 -0.000144 -0.000230 9 H -0.000144 -0.013552 0.600476 -0.002828 0.006856 -0.002828 10 H -0.000089 -0.000230 -0.002828 0.576724 -0.028738 -0.037566 11 H 0.005746 -0.000144 0.006856 -0.028738 0.568489 -0.028738 12 H -0.000089 -0.000230 -0.002828 -0.037566 -0.028738 0.576724 Mulliken charges: 1 1 C -0.465838 2 C 0.012380 3 C 0.012380 4 C -0.465838 5 H 0.126921 6 H 0.126921 7 H 0.111373 8 H 0.088244 9 H 0.088244 10 H 0.126921 11 H 0.111373 12 H 0.126921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100624 2 C 0.100624 3 C 0.100624 4 C -0.100624 APT charges: 1 1 C 0.042779 2 C 0.012075 3 C 0.012075 4 C 0.042779 5 H -0.018913 6 H -0.018913 7 H -0.010325 8 H -0.006702 9 H -0.006702 10 H -0.018913 11 H -0.010325 12 H -0.018913 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005373 2 C 0.005373 3 C 0.005373 4 C -0.005373 Electronic spatial extent (au): = 355.8691 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3322 Tot= 0.3322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4878 YY= -24.9802 ZZ= -26.3613 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8780 YY= 1.6296 ZZ= 0.2484 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6777 XYY= -0.0000 XXY= 0.0000 XXZ= -1.7292 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2655 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.7997 YYYY= -329.1490 ZZZZ= -119.6818 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -58.2981 XXZZ= -31.5559 YYZZ= -76.9718 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.174844697478D+02 E-N=-5.988181593613D+02 KE= 1.564841524278D+02 Symmetry A1 KE= 7.644733152433D+01 Symmetry A2 KE= 1.960261402299D+00 Symmetry B1 KE= 4.111566663049D+00 Symmetry B2 KE= 7.396499283812D+01 Exact polarizability: 51.493 -0.000 84.809 -0.000 0.000 58.358 Approx polarizability: 57.421 -0.000 92.263 -0.000 0.000 61.799 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.7186 -12.6463 -12.2304 0.0003 0.0004 0.0009 Low frequencies --- 126.1122 135.1802 288.2841 Diagonal vibrational polarizability: 7.3780993 2.3884288 0.6858594 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 B1 A2 A1 Frequencies -- 126.0975 135.1379 288.2841 Red. masses -- 1.0583 1.0357 2.6120 Frc consts -- 0.0099 0.0111 0.1279 IR Inten -- 1.6855 0.0000 0.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.04 -0.00 -0.00 0.00 0.24 0.07 2 6 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.10 3 6 0.04 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.10 4 6 -0.03 0.00 0.00 0.04 0.00 -0.00 -0.00 -0.24 0.07 5 1 -0.26 -0.30 0.18 -0.16 -0.26 0.24 -0.00 -0.24 0.23 6 1 -0.26 0.30 -0.18 -0.16 0.26 -0.24 0.00 -0.24 0.23 7 1 0.34 0.00 0.00 0.45 0.00 0.00 0.00 -0.44 -0.05 8 1 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.10 -0.05 9 1 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 -0.05 10 1 -0.26 0.30 0.18 0.16 -0.26 -0.24 -0.00 0.24 0.23 11 1 0.34 0.00 -0.00 -0.45 -0.00 0.00 -0.00 0.44 -0.05 12 1 -0.26 -0.30 -0.18 0.16 0.26 0.24 0.00 0.24 0.23 4 5 6 A2 B2 B1 Frequencies -- 401.1232 572.4023 691.1461 Red. masses -- 2.2860 2.2149 1.1008 Frc consts -- 0.2167 0.4276 0.3098 IR Inten -- 0.0000 9.2375 69.8611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.00 -0.08 0.07 -0.01 0.00 -0.00 2 6 0.24 0.00 -0.00 -0.00 0.13 0.17 -0.06 -0.00 -0.00 3 6 -0.24 -0.00 -0.00 -0.00 0.13 -0.17 -0.06 -0.00 0.00 4 6 0.05 -0.00 0.00 -0.00 -0.08 -0.07 -0.01 0.00 0.00 5 1 0.20 0.21 0.20 -0.01 -0.09 0.21 0.08 0.12 0.17 6 1 0.20 -0.21 -0.20 0.01 -0.09 0.21 0.08 -0.12 -0.17 7 1 0.17 -0.00 -0.00 0.00 -0.46 -0.28 0.12 0.00 0.00 8 1 -0.40 0.00 -0.00 0.00 -0.01 -0.23 0.62 0.00 0.00 9 1 0.40 -0.00 -0.00 0.00 -0.01 0.23 0.62 0.00 -0.00 10 1 -0.20 0.21 -0.20 0.01 -0.09 -0.21 0.08 -0.12 0.17 11 1 -0.17 0.00 -0.00 0.00 -0.46 0.28 0.12 0.00 -0.00 12 1 -0.20 -0.21 0.20 -0.01 -0.09 -0.21 0.08 0.12 -0.17 7 8 9 A1 B2 A2 Frequencies -- 864.3207 970.5362 1004.9642 Red. masses -- 2.5808 1.9599 1.1082 Frc consts -- 1.1359 1.0877 0.6594 IR Inten -- 0.7476 34.5865 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 -0.11 -0.00 0.14 -0.09 0.04 -0.00 -0.00 2 6 0.00 0.07 0.16 0.00 -0.11 0.07 0.05 -0.00 0.00 3 6 -0.00 -0.07 0.16 0.00 -0.11 -0.07 -0.05 0.00 0.00 4 6 0.00 -0.17 -0.11 -0.00 0.14 0.09 -0.04 0.00 -0.00 5 1 0.02 -0.15 -0.40 -0.03 0.10 0.34 0.05 0.12 0.14 6 1 -0.02 -0.15 -0.40 0.03 0.10 0.34 0.05 -0.12 -0.14 7 1 -0.00 0.16 0.07 0.00 -0.10 -0.04 0.08 -0.00 -0.00 8 1 0.00 -0.07 0.16 -0.00 -0.39 -0.21 0.64 -0.00 -0.00 9 1 -0.00 0.07 0.16 -0.00 -0.39 0.21 -0.64 0.00 -0.00 10 1 0.02 0.15 -0.40 0.03 0.10 -0.34 -0.05 0.12 -0.14 11 1 0.00 -0.16 0.07 0.00 -0.10 0.04 -0.08 0.00 -0.00 12 1 -0.02 0.15 -0.40 -0.03 0.10 -0.34 -0.05 -0.12 0.14 10 11 12 A1 A2 B1 Frequencies -- 1023.8318 1063.5908 1064.1523 Red. masses -- 1.4294 1.6336 1.4349 Frc consts -- 0.8828 1.0888 0.9574 IR Inten -- 1.3022 0.0000 5.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.10 -0.11 -0.00 0.00 0.11 0.00 -0.00 2 6 -0.00 -0.00 -0.09 0.13 -0.00 -0.00 -0.09 -0.00 0.00 3 6 0.00 0.00 -0.09 -0.13 0.00 -0.00 -0.09 -0.00 -0.00 4 6 -0.00 -0.03 0.10 0.11 0.00 0.00 0.11 0.00 0.00 5 1 0.05 0.03 -0.23 -0.12 -0.30 -0.27 -0.12 -0.30 -0.27 6 1 -0.05 0.03 -0.23 -0.12 0.30 0.27 -0.12 0.30 0.27 7 1 0.00 0.39 0.32 -0.23 0.00 0.00 -0.23 0.00 0.00 8 1 0.00 0.33 0.07 0.25 0.00 0.00 0.26 -0.00 -0.00 9 1 -0.00 -0.33 0.07 -0.25 -0.00 0.00 0.26 -0.00 0.00 10 1 0.05 -0.03 -0.23 0.12 -0.30 0.27 -0.12 0.30 -0.27 11 1 -0.00 -0.39 0.32 0.23 -0.00 0.00 -0.23 0.00 -0.00 12 1 -0.05 -0.03 -0.23 0.12 0.30 -0.27 -0.12 -0.30 0.27 13 14 15 B2 A1 B2 Frequencies -- 1157.3499 1288.2549 1391.6988 Red. masses -- 2.0510 1.1350 1.2084 Frc consts -- 1.6186 1.1098 1.3790 IR Inten -- 0.6527 0.0728 1.9045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 0.00 -0.02 -0.05 -0.00 -0.04 0.08 2 6 -0.00 0.03 0.17 -0.00 -0.04 0.03 0.00 -0.03 0.02 3 6 -0.00 0.03 -0.17 0.00 0.04 0.03 0.00 -0.03 -0.02 4 6 -0.00 -0.06 0.12 -0.00 0.02 -0.05 -0.00 -0.04 -0.08 5 1 0.08 0.04 -0.20 -0.03 -0.02 0.04 0.12 0.15 0.34 6 1 -0.08 0.04 -0.20 0.03 -0.02 0.04 -0.12 0.15 0.34 7 1 0.00 0.41 0.38 -0.00 -0.13 -0.14 -0.00 0.31 0.14 8 1 0.00 -0.05 -0.21 -0.00 0.60 0.31 -0.00 0.25 0.12 9 1 0.00 -0.05 0.21 0.00 -0.60 0.31 -0.00 0.25 -0.12 10 1 -0.08 0.04 0.20 -0.03 0.02 0.04 -0.12 0.15 -0.34 11 1 0.00 0.41 -0.38 0.00 0.13 -0.14 -0.00 0.31 -0.14 12 1 0.08 0.04 0.20 0.03 0.02 0.04 0.12 0.15 -0.34 16 17 18 A1 B2 B1 Frequencies -- 1412.8363 1437.1042 1472.7462 Red. masses -- 1.2175 1.3990 1.0422 Frc consts -- 1.4319 1.7023 1.3318 IR Inten -- 5.7307 16.8758 23.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.07 0.00 0.06 -0.02 -0.04 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.07 0.09 -0.01 0.00 -0.00 3 6 -0.00 0.01 0.01 0.00 -0.07 -0.09 -0.01 0.00 0.00 4 6 -0.00 -0.07 -0.07 0.00 0.06 0.02 -0.04 0.00 -0.00 5 1 0.22 0.26 0.28 -0.18 -0.19 -0.04 0.03 0.06 -0.34 6 1 -0.22 0.26 0.28 0.18 -0.19 -0.04 0.03 -0.06 0.34 7 1 0.00 0.28 0.13 -0.00 -0.07 -0.05 0.50 0.00 0.00 8 1 0.00 0.03 0.02 -0.00 0.54 0.22 0.03 -0.00 -0.00 9 1 -0.00 -0.03 0.02 -0.00 0.54 -0.22 0.03 -0.00 0.00 10 1 0.22 -0.26 0.28 0.18 -0.19 0.04 0.03 -0.06 -0.34 11 1 -0.00 -0.28 0.13 -0.00 -0.07 0.05 0.50 0.00 -0.00 12 1 -0.22 -0.26 0.28 -0.18 -0.19 0.04 0.03 0.06 0.34 19 20 21 A2 B2 A1 Frequencies -- 1473.0652 1479.7571 1485.7003 Red. masses -- 1.0436 1.0755 1.0771 Frc consts -- 1.3343 1.3875 1.4007 IR Inten -- 0.0000 8.2441 8.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.02 -0.04 2 6 0.01 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.03 -0.01 3 6 -0.01 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 -0.03 -0.01 4 6 -0.04 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.02 -0.04 5 1 0.04 0.07 -0.34 0.24 0.32 -0.13 -0.23 -0.29 0.21 6 1 0.04 -0.07 0.34 -0.24 0.32 -0.13 0.23 -0.29 0.21 7 1 0.50 0.00 0.00 0.00 -0.29 -0.14 -0.00 0.34 0.16 8 1 0.02 0.00 0.00 0.00 0.17 0.09 -0.00 0.02 0.02 9 1 -0.02 -0.00 0.00 0.00 0.17 -0.09 0.00 -0.02 0.02 10 1 -0.04 0.07 0.34 -0.24 0.32 0.13 -0.23 0.29 0.21 11 1 -0.50 -0.00 0.00 0.00 -0.29 0.14 0.00 -0.34 0.16 12 1 -0.04 -0.07 -0.34 0.24 0.32 0.13 0.23 0.29 0.21 22 23 24 A1 B2 A1 Frequencies -- 1714.8942 3012.7113 3015.1040 Red. masses -- 5.7096 1.0392 1.0407 Frc consts -- 9.8931 5.5571 5.5740 IR Inten -- 11.3006 65.3102 18.4194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.02 0.00 0.03 -0.02 0.00 -0.04 0.01 2 6 -0.00 0.46 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.46 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.06 0.02 0.00 0.03 0.02 -0.00 0.04 0.01 5 1 0.09 0.17 0.08 0.38 -0.27 0.02 0.38 -0.27 0.01 6 1 -0.09 0.17 0.08 -0.38 -0.27 0.02 -0.38 -0.27 0.01 7 1 -0.00 -0.19 -0.12 0.00 0.13 -0.22 -0.00 0.12 -0.19 8 1 0.00 0.20 0.33 -0.00 0.01 -0.01 0.00 0.02 -0.03 9 1 -0.00 -0.20 0.33 -0.00 0.01 0.01 -0.00 -0.02 -0.03 10 1 0.09 -0.17 0.08 -0.38 -0.27 -0.02 0.38 0.27 0.01 11 1 0.00 0.19 -0.12 0.00 0.13 0.22 0.00 -0.12 -0.19 12 1 -0.09 -0.17 0.08 0.38 -0.27 -0.02 -0.38 0.27 0.01 25 26 27 B1 A2 B2 Frequencies -- 3049.3368 3049.3705 3094.0130 Red. masses -- 1.0993 1.0990 1.0933 Frc consts -- 6.0227 6.0212 6.1666 IR Inten -- 59.4686 0.0000 3.8452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.04 0.04 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 4 6 -0.06 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.04 -0.04 5 1 0.39 -0.30 0.01 0.39 -0.30 0.01 0.12 -0.08 -0.00 6 1 0.39 0.30 -0.01 0.39 0.30 -0.01 -0.12 -0.08 -0.00 7 1 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.27 0.48 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.18 -0.35 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.18 0.35 10 1 0.39 0.30 0.01 -0.39 -0.30 -0.01 -0.12 -0.08 0.00 11 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.27 -0.48 12 1 0.39 -0.30 -0.01 -0.39 0.30 0.01 0.12 -0.08 0.00 28 29 30 A1 B2 A1 Frequencies -- 3108.8043 3112.0068 3132.1248 Red. masses -- 1.0939 1.0882 1.0942 Frc consts -- 6.2287 6.2094 6.3247 IR Inten -- 17.0952 27.4663 82.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.00 0.01 0.02 -0.00 0.02 0.04 0.00 -0.03 -0.05 3 6 -0.00 -0.01 0.02 -0.00 0.02 -0.04 -0.00 0.03 -0.05 4 6 -0.00 0.04 -0.05 0.00 0.02 -0.03 -0.00 0.02 -0.01 5 1 0.11 -0.07 -0.00 0.08 -0.06 -0.00 0.06 -0.04 -0.00 6 1 -0.11 -0.07 -0.00 -0.08 -0.06 -0.00 -0.06 -0.04 -0.00 7 1 0.00 -0.32 0.56 -0.00 -0.18 0.31 -0.00 -0.10 0.17 8 1 -0.00 0.10 -0.20 0.00 -0.27 0.53 0.00 -0.30 0.59 9 1 0.00 -0.10 -0.20 0.00 -0.27 -0.53 -0.00 0.30 0.59 10 1 0.11 0.07 -0.00 -0.08 -0.06 0.00 0.06 0.04 -0.00 11 1 -0.00 0.32 0.56 -0.00 -0.18 -0.31 0.00 0.10 0.17 12 1 -0.11 0.07 -0.00 0.08 -0.06 0.00 -0.06 0.04 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.167985 356.089863 444.137116 X 0.000000 0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.78620 0.24324 0.19502 Rotational constants (GHZ): 16.38172 5.06822 4.06348 Zero-point vibrational energy 281675.5 (Joules/Mol) 67.32206 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.43 194.43 414.78 577.13 823.56 (Kelvin) 994.41 1243.56 1396.39 1445.92 1473.07 1530.27 1531.08 1665.17 1853.51 2002.34 2032.76 2067.67 2118.95 2119.41 2129.04 2137.59 2467.35 4334.62 4338.06 4387.32 4387.36 4451.59 4472.88 4477.48 4506.43 Zero-point correction= 0.107285 (Hartree/Particle) Thermal correction to Energy= 0.112814 Thermal correction to Enthalpy= 0.113759 Thermal correction to Gibbs Free Energy= 0.080075 Sum of electronic and zero-point Energies= -157.170509 Sum of electronic and thermal Energies= -157.164979 Sum of electronic and thermal Enthalpies= -157.164035 Sum of electronic and thermal Free Energies= -157.197719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.792 18.268 70.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.992 Vibrational 69.015 12.307 9.908 Vibration 1 0.611 1.927 3.005 Vibration 2 0.613 1.918 2.872 Vibration 3 0.685 1.695 1.484 Vibration 4 0.767 1.468 0.959 Vibration 5 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.147269D-36 -36.831889 -84.808559 Total V=0 0.327737D+13 12.515526 28.818063 Vib (Bot) 0.377803D-48 -48.422734 -111.497466 Vib (Bot) 1 0.161829D+01 0.209055 0.481367 Vib (Bot) 2 0.150659D+01 0.177996 0.409850 Vib (Bot) 3 0.663969D+00 -0.177852 -0.409520 Vib (Bot) 4 0.443977D+00 -0.352640 -0.811983 Vib (Bot) 5 0.268237D+00 -0.571481 -1.315883 Vib (V=0) 0.840776D+01 0.924681 2.129156 Vib (V=0) 1 0.219377D+01 0.341190 0.785620 Vib (V=0) 2 0.208739D+01 0.319604 0.735916 Vib (V=0) 3 0.133118D+01 0.124236 0.286063 Vib (V=0) 4 0.116867D+01 0.067691 0.155864 Vib (V=0) 5 0.106741D+01 0.028330 0.065233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.236255D+05 4.373382 10.070083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000534 0.000000000 -0.000006167 2 6 -0.000028948 0.000000000 0.000010060 3 6 -0.000002673 0.000000000 0.000030530 4 6 0.000005849 0.000000000 -0.000002026 5 1 -0.000000724 0.000060335 -0.000011112 6 1 -0.000000724 -0.000060335 -0.000011112 7 1 0.000009820 -0.000000000 0.000006496 8 1 -0.000003068 -0.000000000 -0.000006170 9 1 0.000006733 -0.000000000 0.000001465 10 1 0.000010952 0.000060335 -0.000002016 11 1 -0.000008701 -0.000000000 -0.000007932 12 1 0.000010952 -0.000060335 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060335 RMS 0.000021975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043712 RMS 0.000019835 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 --- 0.00114 0.00129 0.01576 0.02078 0.02852 Eigenvalues --- 0.05519 0.05549 0.05676 0.05794 0.10991 Eigenvalues --- 0.11494 0.11791 0.12201 0.14124 0.14161 Eigenvalues --- 0.14263 0.16101 0.17625 0.23016 0.30415 Eigenvalues --- 0.30899 0.32397 0.32424 0.33276 0.33600 Eigenvalues --- 0.34243 0.34424 0.34545 0.34950 0.61271 Angle between quadratic step and forces= 38.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023752 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.15D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83595 0.00002 0.00000 0.00009 0.00009 2.83604 R2 2.06891 0.00004 0.00000 0.00011 0.00011 2.06902 R3 2.05941 -0.00000 0.00000 -0.00000 -0.00000 2.05940 R4 2.06891 0.00004 0.00000 0.00011 0.00011 2.06902 R5 2.52119 0.00001 0.00000 0.00003 0.00003 2.52122 R6 2.05568 -0.00001 0.00000 -0.00002 -0.00002 2.05566 R7 2.83595 0.00002 0.00000 0.00009 0.00009 2.83604 R8 2.05568 -0.00001 0.00000 -0.00002 -0.00002 2.05566 R9 2.06891 0.00004 0.00000 0.00011 0.00011 2.06902 R10 2.06891 0.00004 0.00000 0.00011 0.00011 2.06902 R11 2.05941 -0.00000 0.00000 -0.00000 -0.00000 2.05940 A1 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93126 A2 1.97270 0.00001 0.00000 -0.00003 -0.00003 1.97267 A3 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93126 A4 1.88363 -0.00001 0.00000 -0.00018 -0.00018 1.88345 A5 1.85662 0.00004 0.00000 0.00054 0.00054 1.85716 A6 1.88363 -0.00001 0.00000 -0.00018 -0.00018 1.88345 A7 2.23262 -0.00002 0.00000 -0.00009 -0.00009 2.23253 A8 2.00571 0.00002 0.00000 0.00007 0.00007 2.00578 A9 2.04486 0.00001 0.00000 0.00002 0.00002 2.04487 A10 2.23262 -0.00002 0.00000 -0.00009 -0.00009 2.23253 A11 2.04486 0.00001 0.00000 0.00002 0.00002 2.04487 A12 2.00571 0.00002 0.00000 0.00007 0.00007 2.00578 A13 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93126 A14 1.93132 -0.00001 0.00000 -0.00005 -0.00005 1.93126 A15 1.97270 0.00001 0.00000 -0.00003 -0.00003 1.97267 A16 1.85662 0.00004 0.00000 0.00054 0.00054 1.85716 A17 1.88363 -0.00001 0.00000 -0.00018 -0.00018 1.88345 A18 1.88363 -0.00001 0.00000 -0.00018 -0.00018 1.88345 D1 -2.11486 0.00002 0.00000 0.00030 0.00030 -2.11456 D2 1.02673 0.00002 0.00000 0.00030 0.00030 1.02703 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11486 -0.00002 0.00000 -0.00030 -0.00030 2.11456 D6 -1.02673 -0.00002 0.00000 -0.00030 -0.00030 -1.02703 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 2.11486 -0.00002 0.00000 -0.00030 -0.00030 2.11456 D12 -2.11486 0.00002 0.00000 0.00030 0.00030 -2.11456 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -1.02673 -0.00002 0.00000 -0.00030 -0.00030 -1.02703 D15 1.02673 0.00002 0.00000 0.00030 0.00030 1.02703 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-6.424807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5007 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0948 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.6563 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.0276 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.6563 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.924 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.3765 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9197 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.9187 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1616 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9197 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.1616 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9187 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.6563 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.6563 -DE/DX = 0.0 ! ! A15 A(3,4,7) 113.0276 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.3765 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.924 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.924 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.1725 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.8275 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.1725 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.8275 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 121.1725 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -121.1725 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -58.8275 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 58.8275 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 180.0 -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 0.130704D+00 0.332216D+00 0.110815D+01 x 0.803249D-01 0.204166D+00 0.681023D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.103109D+00 -0.262077D+00 -0.874193D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.648865D+02 0.961519D+01 0.106983D+02 aniso 0.304688D+02 0.451501D+01 0.502362D+01 xx 0.748187D+02 0.110870D+02 0.123359D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.514929D+02 0.763046D+01 0.849003D+01 zx 0.128234D+02 0.190023D+01 0.211429D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.683479D+02 0.101281D+02 0.112690D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 1.74285094 0.00000000 -2.23720518 6 4.26404417 0.00000000 -2.23720518 6 6.00689511 0.00000000 -0.00000000 1 7.24591294 -1.65638841 -0.04007731 1 7.24591294 1.65638841 -0.04007731 1 5.00681992 0.00000000 1.80027783 1 5.20246704 0.00000000 -4.06618984 1 0.80442807 0.00000000 -4.06618984 1 -1.23901783 -1.65638841 -0.04007731 1 1.00007519 0.00000000 1.80027783 1 -1.23901783 1.65638841 -0.04007731 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.130704D+00 0.332216D+00 0.110815D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.130704D+00 0.332216D+00 0.110815D+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 0.648865D+02 0.961519D+01 0.106983D+02 aniso 0.304688D+02 0.451501D+01 0.502362D+01 xx 0.848085D+02 0.125673D+02 0.139830D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.514929D+02 0.763046D+01 0.849003D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.583581D+02 0.864778D+01 0.962195D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 cis-2-butene C2v (EtOH)\\0,1\C,0.,0.,0.\C,0.,0.0000000 001,1.500720488\C,1.0524813358,0.0000000001,2.3206354877\C,2.507600339 ,0.,1.953496999\H,3.0117993573,0.8765230008,2.3731673026\H,3.011799357 3,-0.8765230008,2.3731673027\H,2.6755820388,-0.0000000001,0.8767308738 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Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 5 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:26:17 2025.