Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269078/Gau-378801.inp" -scrdir="/scratch/webmo-1704971/269078/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 378802. 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 8-Jul-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C4H8 trans-2-butene C2h ----------------------- 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 1.54 B2 1.309 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 0. D6 180. D7 180. D8 -60. D9 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,9) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.09 estimate D2E/DX2 ! ! R10 R(4,6) 1.09 estimate D2E/DX2 ! ! R11 R(4,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A18 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 120.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 120.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -120.0 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 1.540000 3 6 0 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 1 0 2.161289 0.000000 4.097833 6 1 0 0.619796 0.889981 4.097833 7 1 0 0.619796 -0.889981 4.097833 8 1 0 2.077595 0.000000 1.649500 9 1 0 -0.943968 0.000000 2.085000 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 H 4.632862 3.348684 2.163046 1.090000 0.000000 6 H 4.238921 2.778259 2.163046 1.090000 1.779963 7 H 4.238921 2.778259 2.163046 1.090000 1.779963 8 H 2.652782 2.080479 1.090000 2.288733 2.449763 9 H 2.288733 1.090000 2.080479 2.652782 3.700556 10 H 1.090000 2.163046 3.348684 4.632862 5.483741 11 H 1.090000 2.163046 2.778259 4.238921 4.838201 12 H 1.090000 2.163046 2.778259 4.238921 4.838201 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.985227 2.985227 0.000000 9 H 2.699800 2.699800 3.052786 0.000000 10 H 4.838201 4.838201 3.700556 2.449763 0.000000 11 H 4.462425 4.804321 2.699800 2.985227 1.779963 12 H 4.804321 4.462425 2.699800 2.985227 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566814 1.867250 -0.000000 2 6 0 -0.566814 0.327250 -0.000000 3 6 0 0.566814 -0.327250 -0.000000 4 6 0 0.566814 -1.867250 -0.000000 5 1 0 1.594475 -2.230583 0.000000 6 1 0 0.052983 -2.230583 0.889981 7 1 0 0.052983 -2.230583 -0.889981 8 1 0 1.510781 0.217750 0.000000 9 1 0 -1.510781 -0.217750 0.000000 10 1 0 -1.594475 2.230583 0.000000 11 1 0 -0.052983 2.230583 0.889981 12 1 0 -0.052983 2.230583 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 32.9452013 3.8102917 3.5693349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9257505924 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. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.25D-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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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. SCF Done: E(RB3LYP) = -157.268167001 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16160 -10.16141 -10.16133 -10.16049 -0.79842 Alpha occ. eigenvalues -- -0.72045 -0.64288 -0.54597 -0.44118 -0.43625 Alpha occ. eigenvalues -- -0.42081 -0.40551 -0.38053 -0.36087 -0.33370 Alpha occ. eigenvalues -- -0.24688 Alpha virt. eigenvalues -- -0.00033 0.01103 0.02050 0.02755 0.04783 Alpha virt. eigenvalues -- 0.04986 0.06416 0.07309 0.08039 0.08188 Alpha virt. eigenvalues -- 0.10075 0.12093 0.12169 0.12496 0.14197 Alpha virt. eigenvalues -- 0.15844 0.16690 0.18175 0.19606 0.20859 Alpha virt. eigenvalues -- 0.21314 0.22437 0.23068 0.24224 0.24696 Alpha virt. eigenvalues -- 0.25649 0.30310 0.36739 0.39918 0.41227 Alpha virt. eigenvalues -- 0.41546 0.42313 0.46926 0.50552 0.51520 Alpha virt. eigenvalues -- 0.52915 0.52998 0.56155 0.57100 0.58178 Alpha virt. eigenvalues -- 0.60040 0.60582 0.62640 0.64799 0.65018 Alpha virt. eigenvalues -- 0.67527 0.68534 0.71737 0.72258 0.75458 Alpha virt. eigenvalues -- 0.76433 0.79210 0.81738 0.89111 0.92061 Alpha virt. eigenvalues -- 0.93398 0.98842 1.03641 1.03815 1.06063 Alpha virt. eigenvalues -- 1.07549 1.09039 1.14096 1.22931 1.24470 Alpha virt. eigenvalues -- 1.25118 1.26104 1.29797 1.39680 1.45356 Alpha virt. eigenvalues -- 1.46222 1.46302 1.48171 1.51273 1.66315 Alpha virt. eigenvalues -- 1.74349 1.81031 1.81889 1.88374 1.89024 Alpha virt. eigenvalues -- 1.92349 1.92632 2.07962 2.14640 2.19160 Alpha virt. eigenvalues -- 2.22055 2.24069 2.28018 2.32840 2.33699 Alpha virt. eigenvalues -- 2.33845 2.34953 2.37741 2.44276 2.49411 Alpha virt. eigenvalues -- 2.58657 2.60561 2.63293 2.65213 2.67235 Alpha virt. eigenvalues -- 2.69431 2.81702 2.82141 2.83638 2.85843 Alpha virt. eigenvalues -- 2.91725 3.03937 3.07840 3.15305 3.17649 Alpha virt. eigenvalues -- 3.21872 3.23086 3.25640 3.30548 3.36527 Alpha virt. eigenvalues -- 3.38524 3.48388 3.48609 3.52131 3.52790 Alpha virt. eigenvalues -- 3.54473 3.57122 3.59382 3.60531 3.72838 Alpha virt. eigenvalues -- 3.77151 3.77472 3.89649 3.99380 4.22033 Alpha virt. eigenvalues -- 4.22404 4.24617 4.27622 4.32780 4.45576 Alpha virt. eigenvalues -- 4.93451 23.68908 23.97530 24.02140 24.29469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216447 0.133203 0.045284 -0.081294 0.001426 0.000603 2 C 0.133203 4.905277 0.631628 0.045284 0.020153 -0.027960 3 C 0.045284 0.631628 4.905277 0.133203 -0.037205 -0.045098 4 C -0.081294 0.045284 0.133203 5.216447 0.390059 0.433216 5 H 0.001426 0.020153 -0.037205 0.390059 0.575221 -0.026866 6 H 0.000603 -0.027960 -0.045098 0.433216 -0.026866 0.568131 7 H 0.000603 -0.027960 -0.045098 0.433216 -0.026866 -0.035930 8 H -0.006654 -0.051508 0.404978 -0.031476 -0.007030 0.003912 9 H -0.031476 0.404978 -0.051508 -0.006654 0.000165 0.001672 10 H 0.390059 -0.037205 0.020153 0.001426 0.000011 0.000013 11 H 0.433216 -0.045098 -0.027960 0.000603 0.000013 0.000251 12 H 0.433216 -0.045098 -0.027960 0.000603 0.000013 -0.000146 7 8 9 10 11 12 1 C 0.000603 -0.006654 -0.031476 0.390059 0.433216 0.433216 2 C -0.027960 -0.051508 0.404978 -0.037205 -0.045098 -0.045098 3 C -0.045098 0.404978 -0.051508 0.020153 -0.027960 -0.027960 4 C 0.433216 -0.031476 -0.006654 0.001426 0.000603 0.000603 5 H -0.026866 -0.007030 0.000165 0.000011 0.000013 0.000013 6 H -0.035930 0.003912 0.001672 0.000013 0.000251 -0.000146 7 H 0.568131 0.003912 0.001672 0.000013 -0.000146 0.000251 8 H 0.003912 0.599343 0.007997 0.000165 0.001672 0.001672 9 H 0.001672 0.007997 0.599343 -0.007030 0.003912 0.003912 10 H 0.000013 0.000165 -0.007030 0.575221 -0.026866 -0.026866 11 H -0.000146 0.001672 0.003912 -0.026866 0.568131 -0.035930 12 H 0.000251 0.001672 0.003912 -0.026866 -0.035930 0.568131 Mulliken charges: 1 1 C -0.534632 2 C 0.094307 3 C 0.094307 4 C -0.534632 5 H 0.110905 6 H 0.128202 7 H 0.128202 8 H 0.073016 9 H 0.073016 10 H 0.110905 11 H 0.128202 12 H 0.128202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167323 2 C 0.167323 3 C 0.167323 4 C -0.167323 Electronic spatial extent (au): = 394.2674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6049 YY= -26.8761 ZZ= -28.1837 XY= 0.2051 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2833 YY= 0.0121 ZZ= -1.2955 XY= 0.2051 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.5965 YYYY= -415.8452 ZZZZ= -46.9350 XXXY= 52.3885 XXXZ= -0.0000 YYYX= 58.0577 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.8560 XXZZ= -28.6639 YYZZ= -71.4629 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.6766 N-N= 1.159257505924D+02 E-N=-5.957443333560D+02 KE= 1.564960261283D+02 Symmetry AG KE= 7.697204419235D+01 Symmetry BG KE= 1.958571635161D+00 Symmetry AU KE= 4.188099600758D+00 Symmetry BU KE= 7.337731070002D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009847482 -0.000000000 0.019923147 2 6 -0.005808343 0.000000000 -0.032425107 3 6 0.005808343 0.000000000 0.032425107 4 6 0.009847482 0.000000000 -0.019923147 5 1 -0.001341816 0.000000000 0.004982464 6 1 0.000776534 -0.000220153 0.003465803 7 1 0.000776534 0.000220153 0.003465803 8 1 -0.000764604 -0.000000000 0.003659541 9 1 0.000764604 0.000000000 -0.003659541 10 1 0.001341816 0.000000000 -0.004982464 11 1 -0.000776534 -0.000220153 -0.003465803 12 1 -0.000776534 0.000220153 -0.003465803 ------------------------------------------------------------------- Cartesian Forces: Max 0.032425107 RMS 0.009559631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027117027 RMS 0.006450364 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01459 0.01459 0.03293 Eigenvalues --- 0.07243 0.07243 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-6.39803320D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04910865 RMS(Int)= 0.00072517 Iteration 2 RMS(Cart)= 0.00097199 RMS(Int)= 0.00016576 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00016576 ClnCor: largest displacement from symmetrization is 1.87D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00801 0.00000 -0.02747 -0.02747 2.88271 R2 2.05980 0.00040 0.00000 0.00112 0.00112 2.06092 R3 2.05980 0.00061 0.00000 0.00172 0.00172 2.06152 R4 2.05980 0.00061 0.00000 0.00172 0.00172 2.06152 R5 2.47365 0.02712 0.00000 0.04147 0.04147 2.51512 R6 2.05980 -0.00249 0.00000 -0.00703 -0.00703 2.05277 R7 2.91018 -0.00801 0.00000 -0.02747 -0.02747 2.88271 R8 2.05980 -0.00249 0.00000 -0.00703 -0.00703 2.05277 R9 2.05980 0.00040 0.00000 0.00112 0.00112 2.06092 R10 2.05980 0.00061 0.00000 0.00172 0.00172 2.06152 R11 2.05980 0.00061 0.00000 0.00172 0.00172 2.06152 A1 1.91063 0.00600 0.00000 0.03611 0.03573 1.94636 A2 1.91063 0.00321 0.00000 0.01929 0.01900 1.92963 A3 1.91063 0.00321 0.00000 0.01929 0.01900 1.92963 A4 1.91063 -0.00460 0.00000 -0.02758 -0.02794 1.88270 A5 1.91063 -0.00460 0.00000 -0.02758 -0.02794 1.88270 A6 1.91063 -0.00323 0.00000 -0.01952 -0.01971 1.89092 A7 2.09440 0.01574 0.00000 0.06950 0.06950 2.16390 A8 2.09440 -0.01074 0.00000 -0.05200 -0.05200 2.04239 A9 2.09440 -0.00500 0.00000 -0.01750 -0.01750 2.07689 A10 2.09440 0.01574 0.00000 0.06950 0.06950 2.16390 A11 2.09440 -0.00500 0.00000 -0.01750 -0.01750 2.07689 A12 2.09440 -0.01074 0.00000 -0.05200 -0.05200 2.04239 A13 1.91063 0.00600 0.00000 0.03611 0.03573 1.94636 A14 1.91063 0.00321 0.00000 0.01929 0.01900 1.92963 A15 1.91063 0.00321 0.00000 0.01929 0.01900 1.92963 A16 1.91063 -0.00460 0.00000 -0.02758 -0.02794 1.88270 A17 1.91063 -0.00460 0.00000 -0.02758 -0.02794 1.88270 A18 1.91063 -0.00323 0.00000 -0.01952 -0.01971 1.89092 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00001 0.00000 0.00014 0.00021 -1.04699 D4 2.09440 0.00001 0.00000 0.00014 0.00021 2.09460 D5 1.04720 -0.00001 0.00000 -0.00014 -0.00021 1.04699 D6 -2.09440 -0.00001 0.00000 -0.00014 -0.00021 -2.09460 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04720 0.00001 0.00000 0.00014 0.00021 -1.04699 D13 1.04720 -0.00001 0.00000 -0.00014 -0.00021 1.04699 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.09440 0.00001 0.00000 0.00014 0.00021 2.09460 D16 -2.09440 -0.00001 0.00000 -0.00014 -0.00021 -2.09460 Item Value Threshold Converged? Maximum Force 0.027117 0.000450 NO RMS Force 0.006450 0.000300 NO Maximum Displacement 0.128777 0.001800 NO RMS Displacement 0.048728 0.001200 NO Predicted change in Energy=-3.285048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019962 -0.000000 -0.019653 2 6 0 0.008220 -0.000000 1.505552 3 6 0 1.125408 0.000000 2.228948 4 6 0 1.153589 0.000000 3.754153 5 1 0 2.175382 0.000000 4.135370 6 1 0 0.649855 0.884474 4.146635 7 1 0 0.649855 -0.884474 4.146635 8 1 0 2.083831 0.000000 1.717646 9 1 0 -0.950204 -0.000000 2.016854 10 1 0 -1.041755 -0.000000 -0.400870 11 1 0 0.483772 0.884474 -0.412135 12 1 0 0.483772 -0.884474 -0.412135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525465 0.000000 3 C 2.523504 1.330943 0.000000 4 C 3.952066 2.523504 1.525465 0.000000 5 H 4.699335 3.407717 2.176440 1.090591 0.000000 6 H 4.311485 2.858200 2.164710 1.090910 1.763421 7 H 4.311485 2.858200 2.164710 1.090910 1.763421 8 H 2.728397 2.086420 1.086280 2.238908 2.419457 9 H 2.238908 1.086280 2.086420 2.728397 3.775897 10 H 1.090591 2.176440 3.407717 4.699335 5.561245 11 H 1.090910 2.164710 2.858200 4.311485 4.931901 12 H 1.090910 2.164710 2.858200 4.311485 4.931901 6 7 8 9 10 6 H 0.000000 7 H 1.768947 0.000000 8 H 2.956107 2.956107 0.000000 9 H 2.806858 2.806858 3.048753 0.000000 10 H 4.931901 4.931901 3.775897 2.419457 0.000000 11 H 4.561795 4.892765 2.806858 2.956107 1.763421 12 H 4.892765 4.561795 2.806858 2.956107 1.763421 11 12 11 H 0.000000 12 H 1.768947 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551817 1.897421 -0.000000 2 6 0 -0.551817 0.371956 -0.000000 3 6 0 0.551817 -0.371956 -0.000000 4 6 0 0.551817 -1.897421 -0.000000 5 1 0 1.566393 -2.297450 0.000000 6 1 0 0.040918 -2.280530 0.884474 7 1 0 0.040918 -2.280530 -0.884474 8 1 0 1.519522 0.121553 0.000000 9 1 0 -1.519522 -0.121553 -0.000000 10 1 0 -1.566393 2.297450 0.000000 11 1 0 -0.040918 2.280530 0.884474 12 1 0 -0.040918 2.280530 -0.884474 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3833069 3.6837432 3.4714206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2474096501 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. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.39D-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-1704971/269078/Gau-378802.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999959 0.000000 -0.000000 0.009023 Ang= 1.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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. 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. SCF Done: E(RB3LYP) = -157.271798241 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926168 0.000000000 0.010239564 2 6 0.004477511 -0.000000000 -0.007777581 3 6 -0.004477511 -0.000000000 0.007777581 4 6 0.000926168 0.000000000 -0.010239564 5 1 -0.000013651 -0.000000000 -0.000123942 6 1 -0.000485996 0.000279122 0.001886747 7 1 -0.000485996 -0.000279122 0.001886747 8 1 0.001000058 0.000000000 -0.000473304 9 1 -0.001000058 0.000000000 0.000473304 10 1 0.000013651 -0.000000000 0.000123942 11 1 0.000485996 0.000279122 -0.001886747 12 1 0.000485996 -0.000279122 -0.001886747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239564 RMS 0.003293368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006590004 RMS 0.001767951 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.63D-03 DEPred=-3.29D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9222D-01 Trust test= 1.11D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01486 0.01486 0.03293 Eigenvalues --- 0.06909 0.06909 0.07002 0.07004 0.13628 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16753 0.20013 0.22000 0.28341 Eigenvalues --- 0.28519 0.34765 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35210 0.69887 RFO step: Lambda=-5.86896523D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.17677. Iteration 1 RMS(Cart)= 0.01208543 RMS(Int)= 0.00013954 Iteration 2 RMS(Cart)= 0.00013494 RMS(Int)= 0.00006277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006277 ClnCor: largest displacement from symmetrization is 2.94D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88271 -0.00659 -0.00486 -0.02479 -0.02965 2.85306 R2 2.06092 -0.00006 0.00020 -0.00028 -0.00009 2.06083 R3 2.06152 0.00113 0.00030 0.00366 0.00397 2.06549 R4 2.06152 0.00113 0.00030 0.00366 0.00397 2.06549 R5 2.51512 -0.00258 0.00733 -0.00824 -0.00091 2.51421 R6 2.05277 0.00111 -0.00124 0.00433 0.00309 2.05586 R7 2.88271 -0.00659 -0.00486 -0.02479 -0.02965 2.85306 R8 2.05277 0.00111 -0.00124 0.00433 0.00309 2.05586 R9 2.06092 -0.00006 0.00020 -0.00028 -0.00009 2.06083 R10 2.06152 0.00113 0.00030 0.00366 0.00397 2.06549 R11 2.06152 0.00113 0.00030 0.00366 0.00397 2.06549 A1 1.94636 -0.00094 0.00632 -0.01078 -0.00451 1.94185 A2 1.92963 0.00197 0.00336 0.01329 0.01652 1.94615 A3 1.92963 0.00197 0.00336 0.01329 0.01652 1.94615 A4 1.88270 -0.00068 -0.00494 -0.00347 -0.00845 1.87424 A5 1.88270 -0.00068 -0.00494 -0.00347 -0.00845 1.87424 A6 1.89092 -0.00180 -0.00348 -0.00970 -0.01337 1.87755 A7 2.16390 0.00215 0.01229 0.00558 0.01787 2.18177 A8 2.04239 -0.00113 -0.00919 -0.00174 -0.01093 2.03146 A9 2.07689 -0.00102 -0.00309 -0.00384 -0.00694 2.06996 A10 2.16390 0.00215 0.01229 0.00558 0.01787 2.18177 A11 2.07689 -0.00102 -0.00309 -0.00384 -0.00694 2.06996 A12 2.04239 -0.00113 -0.00919 -0.00174 -0.01093 2.03146 A13 1.94636 -0.00094 0.00632 -0.01078 -0.00451 1.94185 A14 1.92963 0.00197 0.00336 0.01329 0.01652 1.94615 A15 1.92963 0.00197 0.00336 0.01329 0.01652 1.94615 A16 1.88270 -0.00068 -0.00494 -0.00347 -0.00845 1.87424 A17 1.88270 -0.00068 -0.00494 -0.00347 -0.00845 1.87424 A18 1.89092 -0.00180 -0.00348 -0.00970 -0.01337 1.87755 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04699 -0.00015 0.00004 -0.00257 -0.00259 -1.04958 D4 2.09460 -0.00015 0.00004 -0.00257 -0.00259 2.09201 D5 1.04699 0.00015 -0.00004 0.00257 0.00259 1.04958 D6 -2.09460 0.00015 -0.00004 0.00257 0.00259 -2.09201 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04699 -0.00015 0.00004 -0.00257 -0.00259 -1.04958 D13 1.04699 0.00015 -0.00004 0.00257 0.00259 1.04958 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09460 -0.00015 0.00004 -0.00257 -0.00259 2.09201 D16 -2.09460 0.00015 -0.00004 0.00257 0.00259 -2.09201 Item Value Threshold Converged? Maximum Force 0.006590 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.030636 0.001800 NO RMS Displacement 0.012085 0.001200 NO Predicted change in Energy=-3.685330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017053 -0.000000 -0.012477 2 6 0 0.014157 -0.000000 1.496976 3 6 0 1.119470 0.000000 2.237524 4 6 0 1.150680 0.000000 3.746977 5 1 0 2.174965 0.000000 4.121315 6 1 0 0.652714 0.881878 4.158062 7 1 0 0.652714 -0.881878 4.158062 8 1 0 2.083771 0.000000 1.733858 9 1 0 -0.950144 -0.000000 2.000642 10 1 0 -1.041338 -0.000000 -0.386815 11 1 0 0.480913 0.881878 -0.423562 12 1 0 0.480913 -0.881878 -0.423562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509776 0.000000 3 C 2.520752 1.330461 0.000000 4 C 3.936635 2.520752 1.509776 0.000000 5 H 4.679015 3.399448 2.159338 1.090545 0.000000 6 H 4.315054 2.875211 2.164263 1.093009 1.759632 7 H 4.315054 2.875211 2.164263 1.093009 1.759632 8 H 2.731876 2.083126 1.087913 2.218853 2.389198 9 H 2.218853 1.087913 2.083126 2.731876 3.776713 10 H 1.090545 2.159338 3.399448 4.679015 5.537855 11 H 1.093009 2.164263 2.875211 4.315054 4.929851 12 H 1.093009 2.164263 2.875211 4.315054 4.929851 6 7 8 9 10 6 H 0.000000 7 H 1.763756 0.000000 8 H 2.949982 2.949982 0.000000 9 H 2.828661 2.828661 3.045622 0.000000 10 H 4.929851 4.929851 3.776713 2.389198 0.000000 11 H 4.584843 4.912395 2.828661 2.949982 1.759632 12 H 4.912395 4.584843 2.828661 2.949982 1.759632 11 12 11 H 0.000000 12 H 1.763756 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544884 1.891395 -0.000000 2 6 0 -0.544884 0.381619 -0.000000 3 6 0 0.544884 -0.381619 0.000000 4 6 0 0.544884 -1.891395 -0.000000 5 1 0 1.561212 -2.286827 0.000000 6 1 0 0.038527 -2.292098 0.881878 7 1 0 0.038527 -2.292098 -0.881878 8 1 0 1.519391 0.102005 0.000000 9 1 0 -1.519391 -0.102005 -0.000000 10 1 0 -1.561212 2.286827 0.000000 11 1 0 -0.038527 2.292098 0.881878 12 1 0 -0.038527 2.292098 -0.881878 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8406602 3.6974898 3.4873751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5543344244 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. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.21D-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-1704971/269078/Gau-378802.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001541 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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. 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. SCF Done: E(RB3LYP) = -157.272190241 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0050 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 0.000078134 -0.000000000 0.000767775 2 6 0.001420852 -0.000000000 0.000354494 3 6 -0.001420852 -0.000000000 -0.000354494 4 6 -0.000078134 -0.000000000 -0.000767775 5 1 0.000215418 -0.000000000 0.000125579 6 1 -0.000231073 0.000003074 0.000436014 7 1 -0.000231073 -0.000003074 0.000436014 8 1 0.000239774 0.000000000 -0.000600135 9 1 -0.000239774 0.000000000 0.000600135 10 1 -0.000215418 -0.000000000 -0.000125579 11 1 0.000231073 0.000003074 -0.000436014 12 1 0.000231073 -0.000003074 -0.000436014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420852 RMS 0.000453806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654451 RMS 0.000356993 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.92D-04 DEPred=-3.69D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 8.2781D-01 2.0446D-01 Trust test= 1.06D+00 RLast= 6.82D-02 DXMaxT set to 4.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01489 0.01489 0.03293 Eigenvalues --- 0.06824 0.06866 0.06867 0.06867 0.11972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16174 0.16713 0.21056 0.22000 0.28519 Eigenvalues --- 0.29256 0.34713 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34875 0.35068 0.70180 RFO step: Lambda=-1.87787650D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.04149. Iteration 1 RMS(Cart)= 0.00220725 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 8.55D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85306 0.00022 -0.00123 0.00145 0.00022 2.85328 R2 2.06083 0.00025 -0.00000 0.00074 0.00073 2.06157 R3 2.06549 0.00027 0.00016 0.00070 0.00086 2.06635 R4 2.06549 0.00027 0.00016 0.00070 0.00086 2.06635 R5 2.51421 -0.00165 -0.00004 -0.00218 -0.00222 2.51199 R6 2.05586 0.00049 0.00013 0.00128 0.00141 2.05726 R7 2.85306 0.00022 -0.00123 0.00145 0.00022 2.85328 R8 2.05586 0.00049 0.00013 0.00128 0.00141 2.05726 R9 2.06083 0.00025 -0.00000 0.00074 0.00073 2.06157 R10 2.06549 0.00027 0.00016 0.00070 0.00086 2.06635 R11 2.06549 0.00027 0.00016 0.00070 0.00086 2.06635 A1 1.94185 -0.00005 -0.00019 0.00048 0.00029 1.94214 A2 1.94615 0.00039 0.00069 0.00203 0.00271 1.94886 A3 1.94615 0.00039 0.00069 0.00203 0.00271 1.94886 A4 1.87424 -0.00014 -0.00035 -0.00061 -0.00097 1.87328 A5 1.87424 -0.00014 -0.00035 -0.00061 -0.00097 1.87328 A6 1.87755 -0.00051 -0.00055 -0.00361 -0.00417 1.87338 A7 2.18177 -0.00009 0.00074 -0.00026 0.00048 2.18225 A8 2.03146 0.00048 -0.00045 0.00279 0.00234 2.03380 A9 2.06996 -0.00039 -0.00029 -0.00253 -0.00281 2.06714 A10 2.18177 -0.00009 0.00074 -0.00026 0.00048 2.18225 A11 2.06996 -0.00039 -0.00029 -0.00253 -0.00281 2.06714 A12 2.03146 0.00048 -0.00045 0.00279 0.00234 2.03380 A13 1.94185 -0.00005 -0.00019 0.00048 0.00029 1.94214 A14 1.94615 0.00039 0.00069 0.00203 0.00271 1.94886 A15 1.94615 0.00039 0.00069 0.00203 0.00271 1.94886 A16 1.87424 -0.00014 -0.00035 -0.00061 -0.00097 1.87328 A17 1.87424 -0.00014 -0.00035 -0.00061 -0.00097 1.87328 A18 1.87755 -0.00051 -0.00055 -0.00361 -0.00417 1.87338 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04958 0.00005 -0.00011 0.00091 0.00080 -1.04878 D4 2.09201 0.00005 -0.00011 0.00091 0.00080 2.09282 D5 1.04958 -0.00005 0.00011 -0.00091 -0.00080 1.04878 D6 -2.09201 -0.00005 0.00011 -0.00091 -0.00080 -2.09282 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04958 0.00005 -0.00011 0.00091 0.00080 -1.04878 D13 1.04958 -0.00005 0.00011 -0.00091 -0.00080 1.04878 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.09201 0.00005 -0.00011 0.00091 0.00080 2.09282 D16 -2.09201 -0.00005 0.00011 -0.00091 -0.00080 -2.09282 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-1.006707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016692 -0.000000 -0.012436 2 6 0 0.014762 -0.000000 1.497128 3 6 0 1.118865 0.000000 2.237372 4 6 0 1.150319 0.000000 3.746936 5 1 0 2.174919 0.000000 4.121542 6 1 0 0.652105 0.880895 4.161027 7 1 0 0.652105 -0.880895 4.161027 8 1 0 2.082565 0.000000 1.730955 9 1 0 -0.948937 -0.000000 2.003545 10 1 0 -1.041292 -0.000000 -0.387042 11 1 0 0.481522 0.880895 -0.426527 12 1 0 0.481522 -0.880895 -0.426527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.520144 1.329287 0.000000 4 C 3.936343 2.520144 1.509892 0.000000 5 H 4.678989 3.399092 2.159942 1.090933 0.000000 6 H 4.317529 2.877245 2.166631 1.093465 1.759687 7 H 4.317529 2.877245 2.166631 1.093465 1.759687 8 H 2.728789 2.080981 1.088658 2.221095 2.392371 9 H 2.221095 1.088658 2.080981 2.728789 3.774174 10 H 1.090933 2.159942 3.399092 4.678989 5.538172 11 H 1.093465 2.166631 2.877245 4.317529 4.932393 12 H 1.093465 2.166631 2.877245 4.317529 4.932393 6 7 8 9 10 6 H 0.000000 7 H 1.761791 0.000000 8 H 2.954224 2.954224 0.000000 9 H 2.827373 2.827373 3.043733 0.000000 10 H 4.932393 4.932393 3.774174 2.392371 0.000000 11 H 4.590724 4.917179 2.827373 2.954224 1.759687 12 H 4.917179 4.590724 2.827373 2.954224 1.759687 11 12 11 H 0.000000 12 H 1.761791 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544221 1.891434 -0.000000 2 6 0 -0.544221 0.381542 -0.000000 3 6 0 0.544221 -0.381542 -0.000000 4 6 0 0.544221 -1.891434 -0.000000 5 1 0 1.560795 -2.287303 0.000000 6 1 0 0.037489 -2.295056 0.880895 7 1 0 0.037489 -2.295056 -0.880895 8 1 0 1.518261 0.104690 0.000000 9 1 0 -1.518261 -0.104690 0.000000 10 1 0 -1.560795 2.287303 0.000000 11 1 0 -0.037489 2.295056 0.880895 12 1 0 -0.037489 2.295056 -0.880895 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8595222 3.6971736 3.4869467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5481087066 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. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.21D-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-1704971/269078/Gau-378802.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000123 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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. SCF Done: E(RB3LYP) = -157.272200540 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0050 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 -0.000009694 0.000000000 0.000157392 2 6 0.000021792 0.000000000 0.000038020 3 6 -0.000021792 0.000000000 -0.000038020 4 6 0.000009694 -0.000000000 -0.000157392 5 1 0.000017976 -0.000000000 -0.000007787 6 1 -0.000046190 0.000012080 0.000008361 7 1 -0.000046190 -0.000012080 0.000008361 8 1 0.000033532 -0.000000000 -0.000027228 9 1 -0.000033532 0.000000000 0.000027228 10 1 -0.000017976 -0.000000000 0.000007787 11 1 0.000046190 0.000012080 -0.000008361 12 1 0.000046190 -0.000012080 -0.000008361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157392 RMS 0.000043292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162884 RMS 0.000055035 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-05 DEPred=-1.01D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.2781D-01 3.1947D-02 Trust test= 1.02D+00 RLast= 1.06D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01485 0.01485 0.03293 Eigenvalues --- 0.06696 0.06798 0.06848 0.06848 0.12397 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.16844 0.20436 0.22000 0.28519 Eigenvalues --- 0.30695 0.34424 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34868 0.34977 0.67707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.89686310D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04235 -0.04235 Iteration 1 RMS(Cart)= 0.00054021 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.71D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 -0.00015 0.00001 -0.00047 -0.00046 2.85282 R2 2.06157 0.00001 0.00003 0.00003 0.00006 2.06163 R3 2.06635 0.00003 0.00004 0.00007 0.00011 2.06645 R4 2.06635 0.00003 0.00004 0.00007 0.00011 2.06645 R5 2.51199 -0.00016 -0.00009 -0.00014 -0.00023 2.51175 R6 2.05726 0.00004 0.00006 0.00007 0.00013 2.05740 R7 2.85328 -0.00015 0.00001 -0.00047 -0.00046 2.85282 R8 2.05726 0.00004 0.00006 0.00007 0.00013 2.05740 R9 2.06157 0.00001 0.00003 0.00003 0.00006 2.06163 R10 2.06635 0.00003 0.00004 0.00007 0.00011 2.06645 R11 2.06635 0.00003 0.00004 0.00007 0.00011 2.06645 A1 1.94214 -0.00000 0.00001 0.00015 0.00016 1.94231 A2 1.94886 -0.00001 0.00011 -0.00020 -0.00008 1.94878 A3 1.94886 -0.00001 0.00011 -0.00020 -0.00008 1.94878 A4 1.87328 0.00002 -0.00004 0.00023 0.00019 1.87347 A5 1.87328 0.00002 -0.00004 0.00023 0.00019 1.87347 A6 1.87338 -0.00002 -0.00018 -0.00020 -0.00038 1.87300 A7 2.18225 -0.00013 0.00002 -0.00056 -0.00054 2.18171 A8 2.03380 0.00007 0.00010 0.00026 0.00036 2.03416 A9 2.06714 0.00006 -0.00012 0.00030 0.00018 2.06732 A10 2.18225 -0.00013 0.00002 -0.00056 -0.00054 2.18171 A11 2.06714 0.00006 -0.00012 0.00030 0.00018 2.06732 A12 2.03380 0.00007 0.00010 0.00026 0.00036 2.03416 A13 1.94214 -0.00000 0.00001 0.00015 0.00016 1.94231 A14 1.94886 -0.00001 0.00011 -0.00020 -0.00008 1.94878 A15 1.94886 -0.00001 0.00011 -0.00020 -0.00008 1.94878 A16 1.87328 0.00002 -0.00004 0.00023 0.00019 1.87347 A17 1.87328 0.00002 -0.00004 0.00023 0.00019 1.87347 A18 1.87338 -0.00002 -0.00018 -0.00020 -0.00038 1.87300 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04878 0.00002 0.00003 0.00026 0.00030 -1.04848 D4 2.09282 0.00002 0.00003 0.00026 0.00030 2.09311 D5 1.04878 -0.00002 -0.00003 -0.00026 -0.00030 1.04848 D6 -2.09282 -0.00002 -0.00003 -0.00026 -0.00030 -2.09311 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -1.04878 0.00002 0.00003 0.00026 0.00030 -1.04848 D13 1.04878 -0.00002 -0.00003 -0.00026 -0.00030 1.04848 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09282 0.00002 0.00003 0.00026 0.00030 2.09311 D16 -2.09282 -0.00002 -0.00003 -0.00026 -0.00030 -2.09311 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.448388D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3293 -DE/DX = -0.0002 ! ! R6 R(2,9) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.2767 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.6615 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.6615 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.3308 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.3308 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.3365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0335 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 116.5279 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 118.4386 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 125.0335 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 118.4386 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 116.5279 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 111.2767 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.6615 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.6615 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.3308 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.3308 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.3365 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.0905 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.9095 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.0905 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.9095 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -60.0905 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 60.0905 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 119.9095 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -119.9095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016692 -0.000000 -0.012436 2 6 0 0.014762 0.000000 1.497128 3 6 0 1.118865 -0.000000 2.237372 4 6 0 1.150319 0.000000 3.746936 5 1 0 2.174919 -0.000000 4.121542 6 1 0 0.652105 0.880895 4.161027 7 1 0 0.652105 -0.880895 4.161027 8 1 0 2.082565 -0.000000 1.730955 9 1 0 -0.948937 0.000000 2.003545 10 1 0 -1.041292 0.000000 -0.387042 11 1 0 0.481522 0.880895 -0.426527 12 1 0 0.481522 -0.880895 -0.426527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.520144 1.329287 0.000000 4 C 3.936343 2.520144 1.509892 0.000000 5 H 4.678989 3.399092 2.159942 1.090933 0.000000 6 H 4.317529 2.877245 2.166631 1.093465 1.759687 7 H 4.317529 2.877245 2.166631 1.093465 1.759687 8 H 2.728789 2.080981 1.088658 2.221095 2.392371 9 H 2.221095 1.088658 2.080981 2.728789 3.774174 10 H 1.090933 2.159942 3.399092 4.678989 5.538172 11 H 1.093465 2.166631 2.877245 4.317529 4.932393 12 H 1.093465 2.166631 2.877245 4.317529 4.932393 6 7 8 9 10 6 H 0.000000 7 H 1.761791 0.000000 8 H 2.954224 2.954224 0.000000 9 H 2.827373 2.827373 3.043733 0.000000 10 H 4.932393 4.932393 3.774174 2.392371 0.000000 11 H 4.590724 4.917179 2.827373 2.954224 1.759687 12 H 4.917179 4.590724 2.827373 2.954224 1.759687 11 12 11 H 0.000000 12 H 1.761791 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544221 1.891434 -0.000000 2 6 0 -0.544221 0.381542 -0.000000 3 6 0 0.544221 -0.381542 -0.000000 4 6 0 0.544221 -1.891434 -0.000000 5 1 0 1.560795 -2.287303 0.000000 6 1 0 0.037489 -2.295056 0.880895 7 1 0 0.037489 -2.295056 -0.880895 8 1 0 1.518261 0.104690 -0.000000 9 1 0 -1.518261 -0.104690 -0.000000 10 1 0 -1.560795 2.287303 0.000000 11 1 0 -0.037489 2.295056 0.880895 12 1 0 -0.037489 2.295056 -0.880895 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8595222 3.6971736 3.4869467 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16448 -10.16360 -10.16219 -10.16218 -0.79704 Alpha occ. eigenvalues -- -0.72699 -0.64575 -0.54593 -0.44401 -0.44353 Alpha occ. eigenvalues -- -0.41861 -0.40373 -0.37787 -0.36246 -0.33838 Alpha occ. eigenvalues -- -0.24401 Alpha virt. eigenvalues -- -0.00263 0.01057 0.01938 0.02922 0.04798 Alpha virt. eigenvalues -- 0.04851 0.06391 0.07325 0.08184 0.08217 Alpha virt. eigenvalues -- 0.10032 0.12010 0.12158 0.12427 0.14408 Alpha virt. eigenvalues -- 0.15779 0.16599 0.18096 0.19558 0.21149 Alpha virt. eigenvalues -- 0.21217 0.23043 0.23335 0.24183 0.24814 Alpha virt. eigenvalues -- 0.26300 0.31460 0.36547 0.39592 0.41097 Alpha virt. eigenvalues -- 0.41839 0.42415 0.47657 0.50234 0.51885 Alpha virt. eigenvalues -- 0.53027 0.53031 0.55629 0.57392 0.58183 Alpha virt. eigenvalues -- 0.59955 0.61127 0.62888 0.64266 0.64405 Alpha virt. eigenvalues -- 0.66113 0.68910 0.71171 0.72678 0.74907 Alpha virt. eigenvalues -- 0.75718 0.79145 0.81058 0.87976 0.92437 Alpha virt. eigenvalues -- 0.94823 1.00765 1.01271 1.03355 1.06405 Alpha virt. eigenvalues -- 1.07331 1.07661 1.14198 1.24708 1.26223 Alpha virt. eigenvalues -- 1.26286 1.27009 1.31021 1.39761 1.46463 Alpha virt. eigenvalues -- 1.46578 1.47026 1.48463 1.56239 1.67012 Alpha virt. eigenvalues -- 1.73589 1.78540 1.81873 1.88769 1.90259 Alpha virt. eigenvalues -- 1.91854 1.94301 2.07084 2.16595 2.19005 Alpha virt. eigenvalues -- 2.21744 2.22364 2.26479 2.32055 2.33804 Alpha virt. eigenvalues -- 2.34018 2.35550 2.38920 2.48345 2.50871 Alpha virt. eigenvalues -- 2.58089 2.62573 2.64399 2.65808 2.66580 Alpha virt. eigenvalues -- 2.72047 2.79695 2.82522 2.83799 2.88621 Alpha virt. eigenvalues -- 2.94145 3.04546 3.10420 3.18613 3.19601 Alpha virt. eigenvalues -- 3.22778 3.25106 3.25168 3.25183 3.34429 Alpha virt. eigenvalues -- 3.37216 3.44950 3.48325 3.52326 3.53090 Alpha virt. eigenvalues -- 3.53651 3.54753 3.56758 3.58980 3.71382 Alpha virt. eigenvalues -- 3.73645 3.75868 3.88286 3.95491 4.21274 Alpha virt. eigenvalues -- 4.21357 4.24287 4.27827 4.38869 4.49592 Alpha virt. eigenvalues -- 4.92184 23.71744 23.97714 24.06163 24.22858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205530 0.155238 0.043275 -0.081177 0.002163 -0.000594 2 C 0.155238 4.873166 0.643575 0.043275 0.020564 -0.026566 3 C 0.043275 0.643575 4.873166 0.155238 -0.035678 -0.045497 4 C -0.081177 0.043275 0.155238 5.205530 0.390409 0.432338 5 H 0.002163 0.020564 -0.035678 0.390409 0.575809 -0.028810 6 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 0.570717 7 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 -0.037049 8 H -0.004450 -0.052619 0.403369 -0.038638 -0.009578 0.004565 9 H -0.038638 0.403369 -0.052619 -0.004450 -0.000056 0.001747 10 H 0.390409 -0.035678 0.020564 0.002163 0.000008 0.000006 11 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 0.000238 12 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 -0.000130 7 8 9 10 11 12 1 C -0.000594 -0.004450 -0.038638 0.390409 0.432338 0.432338 2 C -0.026566 -0.052619 0.403369 -0.035678 -0.045497 -0.045497 3 C -0.045497 0.403369 -0.052619 0.020564 -0.026566 -0.026566 4 C 0.432338 -0.038638 -0.004450 0.002163 -0.000594 -0.000594 5 H -0.028810 -0.009578 -0.000056 0.000008 0.000006 0.000006 6 H -0.037049 0.004565 0.001747 0.000006 0.000238 -0.000130 7 H 0.570717 0.004565 0.001747 0.000006 -0.000130 0.000238 8 H 0.004565 0.609972 0.008806 -0.000056 0.001747 0.001747 9 H 0.001747 0.008806 0.609972 -0.009578 0.004565 0.004565 10 H 0.000006 -0.000056 -0.009578 0.575809 -0.028810 -0.028810 11 H -0.000130 0.001747 0.004565 -0.028810 0.570717 -0.037049 12 H 0.000238 0.001747 0.004565 -0.028810 -0.037049 0.570717 Mulliken charges: 1 1 C -0.535839 2 C 0.093235 3 C 0.093235 4 C -0.535839 5 H 0.113966 6 H 0.129035 7 H 0.129035 8 H 0.070568 9 H 0.070568 10 H 0.113966 11 H 0.129035 12 H 0.129035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163803 2 C 0.163803 3 C 0.163803 4 C -0.163803 Electronic spatial extent (au): = 402.1851 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7351 YY= -26.1007 ZZ= -28.3364 XY= -0.1986 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9890 YY= 0.6234 ZZ= -1.6123 XY= -0.1986 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.3877 YYYY= -422.2899 ZZZZ= -47.2734 XXXY= 51.9443 XXXZ= -0.0000 YYYX= 55.7886 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -85.1593 XXZZ= -28.0215 YYZZ= -73.8988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.7048 N-N= 1.155481087066D+02 E-N=-5.949385708918D+02 KE= 1.564823739176D+02 Symmetry AG KE= 7.694840881366D+01 Symmetry BG KE= 1.955176443530D+00 Symmetry AU KE= 4.168499461659D+00 Symmetry BU KE= 7.341028919874D+01 B after Tr= -0.001863 0.000000 0.000566 Rot= 1.000000 -0.000000 -0.000264 0.000000 Ang= -0.03 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=1.50989195 B2=1.32928695 B3=1.50989195 B4=1.0909334 B5=1.09346452 B6=1.09346452 B7=1.08865773 B8=1.08865773 B9=1.0909334 B10=1.09346452 B11=1.09346452 A1=125.03349849 A2=125.03349849 A3=111.27666972 A4=111.66146822 A5=111.66146822 A6=116.52793944 A7=116.52793944 A8=111.27666972 A9=111.66146822 A10=111.66146822 D1=180. D2=180. D3=-60.09046869 D4=60.09046869 D5=0. D6=180. D7=180. D8=-60.09046869 D9=60.09046869 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\08-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8 trans-2-butene C2h\\0,1\C, -0.0166917376,0.,-0.0124363487\C,0.0147623553,0.,1.497127936\C,1.11886 48983,0.,2.237372064\C,1.1503189912,0.,3.7469363487\H,2.1749194931,0., 4.1215421426\H,0.6521049038,0.8808953518,4.1610266357\H,0.6521049038,- 0.8808953518,4.1610266357\H,2.0825645536,0.,1.7309546294\H,-0.9489373, 0.,2.0035453706\H,-1.0412922396,0.,-0.3870421426\H,0.4815223497,0.8808 953518,-0.4265266357\H,0.4815223497,-0.8808953518,-0.4265266357\\Versi on=ES64L-G16RevC.01\State=1-AG\HF=-157.2722005\RMSD=2.810e-09\RMSF=4.3 29e-05\Dipole=0.,0.,0.\Quadrupole=0.7413025,-1.1987285,0.457426,0.,0.1 418612,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 13:56:57 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-1704971/269078/Gau-378802.chk" ----------------------- C4H8 trans-2-butene C2h ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0166917376,0.,-0.0124363487 C,0,0.0147623553,0.,1.497127936 C,0,1.1188648983,0.,2.237372064 C,0,1.1503189912,0.,3.7469363487 H,0,2.1749194931,0.,4.1215421426 H,0,0.6521049038,0.8808953518,4.1610266357 H,0,0.6521049038,-0.8808953518,4.1610266357 H,0,2.0825645536,0.,1.7309546294 H,0,-0.9489373,0.,2.0035453706 H,0,-1.0412922396,0.,-0.3870421426 H,0,0.4815223497,0.8808953518,-0.4265266357 H,0,0.4815223497,-0.8808953518,-0.4265266357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3293 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0887 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.2767 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.6615 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.6615 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.3308 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.3308 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.3365 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0335 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.5279 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.4386 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.0335 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.4386 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.5279 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.2767 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.6615 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.6615 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.3308 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.3308 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.3365 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -60.0905 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 119.9095 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 60.0905 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -119.9095 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -60.0905 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 60.0905 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 119.9095 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -119.9095 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 -0.016692 -0.000000 -0.012436 2 6 0 0.014762 -0.000000 1.497128 3 6 0 1.118865 0.000000 2.237372 4 6 0 1.150319 0.000000 3.746936 5 1 0 2.174919 0.000000 4.121542 6 1 0 0.652105 0.880895 4.161027 7 1 0 0.652105 -0.880895 4.161027 8 1 0 2.082565 0.000000 1.730955 9 1 0 -0.948937 -0.000000 2.003545 10 1 0 -1.041292 -0.000000 -0.387042 11 1 0 0.481522 0.880895 -0.426527 12 1 0 0.481522 -0.880895 -0.426527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.520144 1.329287 0.000000 4 C 3.936343 2.520144 1.509892 0.000000 5 H 4.678989 3.399092 2.159942 1.090933 0.000000 6 H 4.317529 2.877245 2.166631 1.093465 1.759687 7 H 4.317529 2.877245 2.166631 1.093465 1.759687 8 H 2.728789 2.080981 1.088658 2.221095 2.392371 9 H 2.221095 1.088658 2.080981 2.728789 3.774174 10 H 1.090933 2.159942 3.399092 4.678989 5.538172 11 H 1.093465 2.166631 2.877245 4.317529 4.932393 12 H 1.093465 2.166631 2.877245 4.317529 4.932393 6 7 8 9 10 6 H 0.000000 7 H 1.761791 0.000000 8 H 2.954224 2.954224 0.000000 9 H 2.827373 2.827373 3.043733 0.000000 10 H 4.932393 4.932393 3.774174 2.392371 0.000000 11 H 4.590724 4.917179 2.827373 2.954224 1.759687 12 H 4.917179 4.590724 2.827373 2.954224 1.759687 11 12 11 H 0.000000 12 H 1.761791 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544221 1.891434 0.000000 2 6 0 -0.544221 0.381542 0.000000 3 6 0 0.544221 -0.381542 -0.000000 4 6 0 0.544221 -1.891434 -0.000000 5 1 0 1.560795 -2.287303 0.000000 6 1 0 0.037489 -2.295056 0.880895 7 1 0 0.037489 -2.295056 -0.880895 8 1 0 1.518261 0.104690 0.000000 9 1 0 -1.518261 -0.104690 0.000000 10 1 0 -1.560795 2.287303 0.000000 11 1 0 -0.037489 2.295056 0.880895 12 1 0 -0.037489 2.295056 -0.880895 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8595222 3.6971736 3.4869467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5481087066 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. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.21D-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-1704971/269078/Gau-378802.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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. SCF Done: E(RB3LYP) = -157.272200540 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0050 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 0.67027642D+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. 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 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=94217668. 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= 4.33D+01 3.80D+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= 9.59D+00 9.44D-01. 18 vectors produced by pass 2 Test12= 1.24D-14 5.56D-09 XBig12= 4.41D-01 1.29D-01. 18 vectors produced by pass 3 Test12= 1.24D-14 5.56D-09 XBig12= 4.42D-03 1.40D-02. 18 vectors produced by pass 4 Test12= 1.24D-14 5.56D-09 XBig12= 2.26D-05 8.24D-04. 18 vectors produced by pass 5 Test12= 1.24D-14 5.56D-09 XBig12= 5.35D-08 3.80D-05. 8 vectors produced by pass 6 Test12= 1.24D-14 5.56D-09 XBig12= 9.65D-11 1.86D-06. 3 vectors produced by pass 7 Test12= 1.24D-14 5.56D-09 XBig12= 1.31D-13 5.78D-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 50.97 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16448 -10.16360 -10.16219 -10.16218 -0.79704 Alpha occ. eigenvalues -- -0.72699 -0.64575 -0.54593 -0.44401 -0.44353 Alpha occ. eigenvalues -- -0.41861 -0.40373 -0.37787 -0.36246 -0.33838 Alpha occ. eigenvalues -- -0.24401 Alpha virt. eigenvalues -- -0.00263 0.01057 0.01938 0.02922 0.04798 Alpha virt. eigenvalues -- 0.04851 0.06391 0.07325 0.08184 0.08217 Alpha virt. eigenvalues -- 0.10032 0.12010 0.12158 0.12427 0.14408 Alpha virt. eigenvalues -- 0.15779 0.16599 0.18096 0.19558 0.21149 Alpha virt. eigenvalues -- 0.21217 0.23043 0.23335 0.24183 0.24814 Alpha virt. eigenvalues -- 0.26300 0.31460 0.36547 0.39592 0.41097 Alpha virt. eigenvalues -- 0.41839 0.42415 0.47657 0.50234 0.51885 Alpha virt. eigenvalues -- 0.53027 0.53031 0.55629 0.57392 0.58183 Alpha virt. eigenvalues -- 0.59955 0.61127 0.62888 0.64266 0.64405 Alpha virt. eigenvalues -- 0.66113 0.68910 0.71171 0.72678 0.74907 Alpha virt. eigenvalues -- 0.75718 0.79145 0.81058 0.87976 0.92437 Alpha virt. eigenvalues -- 0.94823 1.00765 1.01271 1.03355 1.06405 Alpha virt. eigenvalues -- 1.07331 1.07661 1.14198 1.24708 1.26223 Alpha virt. eigenvalues -- 1.26286 1.27009 1.31021 1.39761 1.46463 Alpha virt. eigenvalues -- 1.46578 1.47026 1.48463 1.56239 1.67012 Alpha virt. eigenvalues -- 1.73589 1.78540 1.81873 1.88769 1.90259 Alpha virt. eigenvalues -- 1.91854 1.94301 2.07084 2.16595 2.19005 Alpha virt. eigenvalues -- 2.21744 2.22364 2.26479 2.32055 2.33804 Alpha virt. eigenvalues -- 2.34018 2.35550 2.38920 2.48345 2.50871 Alpha virt. eigenvalues -- 2.58089 2.62573 2.64399 2.65808 2.66580 Alpha virt. eigenvalues -- 2.72047 2.79695 2.82522 2.83799 2.88621 Alpha virt. eigenvalues -- 2.94145 3.04546 3.10420 3.18613 3.19601 Alpha virt. eigenvalues -- 3.22778 3.25106 3.25168 3.25183 3.34429 Alpha virt. eigenvalues -- 3.37216 3.44950 3.48325 3.52326 3.53090 Alpha virt. eigenvalues -- 3.53651 3.54753 3.56758 3.58980 3.71382 Alpha virt. eigenvalues -- 3.73645 3.75868 3.88286 3.95491 4.21274 Alpha virt. eigenvalues -- 4.21357 4.24287 4.27827 4.38869 4.49592 Alpha virt. eigenvalues -- 4.92184 23.71744 23.97714 24.06163 24.22858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205530 0.155238 0.043275 -0.081177 0.002163 -0.000594 2 C 0.155238 4.873166 0.643575 0.043275 0.020564 -0.026566 3 C 0.043275 0.643575 4.873166 0.155238 -0.035678 -0.045497 4 C -0.081177 0.043275 0.155238 5.205530 0.390409 0.432338 5 H 0.002163 0.020564 -0.035678 0.390409 0.575809 -0.028810 6 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 0.570716 7 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 -0.037049 8 H -0.004450 -0.052619 0.403369 -0.038638 -0.009578 0.004565 9 H -0.038638 0.403369 -0.052619 -0.004450 -0.000056 0.001747 10 H 0.390409 -0.035678 0.020564 0.002163 0.000008 0.000006 11 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 0.000238 12 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 -0.000130 7 8 9 10 11 12 1 C -0.000594 -0.004450 -0.038638 0.390409 0.432338 0.432338 2 C -0.026566 -0.052619 0.403369 -0.035678 -0.045497 -0.045497 3 C -0.045497 0.403369 -0.052619 0.020564 -0.026566 -0.026566 4 C 0.432338 -0.038638 -0.004450 0.002163 -0.000594 -0.000594 5 H -0.028810 -0.009578 -0.000056 0.000008 0.000006 0.000006 6 H -0.037049 0.004565 0.001747 0.000006 0.000238 -0.000130 7 H 0.570716 0.004565 0.001747 0.000006 -0.000130 0.000238 8 H 0.004565 0.609972 0.008806 -0.000056 0.001747 0.001747 9 H 0.001747 0.008806 0.609972 -0.009578 0.004565 0.004565 10 H 0.000006 -0.000056 -0.009578 0.575809 -0.028810 -0.028810 11 H -0.000130 0.001747 0.004565 -0.028810 0.570716 -0.037049 12 H 0.000238 0.001747 0.004565 -0.028810 -0.037049 0.570716 Mulliken charges: 1 1 C -0.535839 2 C 0.093235 3 C 0.093235 4 C -0.535839 5 H 0.113966 6 H 0.129035 7 H 0.129035 8 H 0.070568 9 H 0.070568 10 H 0.113966 11 H 0.129035 12 H 0.129035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163803 2 C 0.163803 3 C 0.163803 4 C -0.163803 APT charges: 1 1 C 0.073700 2 C -0.005153 3 C -0.005153 4 C 0.073700 5 H -0.017943 6 H -0.025060 7 H -0.025060 8 H -0.000484 9 H -0.000484 10 H -0.017943 11 H -0.025060 12 H -0.025060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005637 2 C -0.005637 3 C -0.005637 4 C 0.005637 Electronic spatial extent (au): = 402.1851 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7351 YY= -26.1007 ZZ= -28.3364 XY= -0.1986 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9890 YY= 0.6234 ZZ= -1.6123 XY= -0.1986 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.3877 YYYY= -422.2899 ZZZZ= -47.2734 XXXY= 51.9443 XXXZ= -0.0000 YYYX= 55.7886 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -85.1593 XXZZ= -28.0215 YYZZ= -73.8988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.7048 N-N= 1.155481087066D+02 E-N=-5.949385705236D+02 KE= 1.564823738113D+02 Symmetry AG KE= 7.694840876417D+01 Symmetry BG KE= 1.955176426619D+00 Symmetry AU KE= 4.168499462208D+00 Symmetry BU KE= 7.341028915825D+01 Exact polarizability: 51.199 -8.266 61.891 -0.000 0.000 39.821 Approx polarizability: 76.080 -11.331 74.433 0.000 -0.000 56.926 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 --- -242.4260 -187.1904 -13.7208 -0.0010 -0.0007 -0.0003 Low frequencies --- 6.7442 10.6781 248.1892 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5606636 0.6833510 3.8638118 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 BG AU AU Frequencies -- -242.4250 -187.1904 248.1892 Red. masses -- 1.1701 1.0125 2.5364 Frc consts -- 0.0405 0.0209 0.0921 IR Inten -- 0.0000 0.3344 4.6768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.16 2 6 0.00 0.00 -0.09 -0.00 -0.00 0.01 -0.00 -0.00 0.21 3 6 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.21 4 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.16 5 1 -0.00 -0.00 -0.36 -0.00 0.00 0.39 0.00 -0.00 -0.34 6 1 0.30 -0.04 0.15 -0.36 -0.01 -0.22 0.05 -0.27 -0.25 7 1 -0.30 0.04 0.15 0.36 0.01 -0.22 -0.05 0.27 -0.25 8 1 0.00 -0.00 0.37 0.00 0.00 0.00 0.00 -0.00 0.20 9 1 0.00 -0.00 -0.37 -0.00 -0.00 0.00 -0.00 0.00 0.20 10 1 -0.00 -0.00 0.36 0.00 -0.00 0.39 -0.00 0.00 -0.34 11 1 0.30 -0.04 -0.15 0.36 0.01 -0.22 -0.05 0.27 -0.25 12 1 -0.30 0.04 -0.15 -0.36 -0.01 -0.22 0.05 -0.27 -0.25 4 5 6 BU AG BG Frequencies -- 273.0345 496.3261 759.8249 Red. masses -- 2.4065 2.8416 1.4404 Frc consts -- 0.1057 0.4124 0.4900 IR Inten -- 0.5896 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.00 -0.08 0.23 -0.00 0.00 -0.00 0.03 2 6 0.20 0.01 0.00 0.07 0.14 0.00 -0.00 0.00 0.14 3 6 0.20 0.01 -0.00 -0.07 -0.14 0.00 -0.00 0.00 -0.14 4 6 -0.15 0.00 0.00 0.08 -0.23 -0.00 0.00 -0.00 -0.03 5 1 -0.27 -0.29 0.00 0.18 0.01 0.00 -0.00 -0.00 0.16 6 1 -0.27 0.15 -0.00 0.19 -0.35 0.00 -0.01 0.28 0.10 7 1 -0.27 0.15 0.00 0.19 -0.35 -0.00 0.01 -0.28 0.10 8 1 0.26 -0.13 -0.00 -0.00 -0.27 0.00 0.00 -0.00 0.53 9 1 0.26 -0.13 0.00 0.00 0.27 0.00 0.00 -0.00 -0.53 10 1 -0.27 -0.29 -0.00 -0.18 -0.01 0.00 -0.00 -0.00 -0.16 11 1 -0.27 0.15 0.00 -0.19 0.35 0.00 -0.01 0.28 -0.10 12 1 -0.27 0.15 -0.00 -0.19 0.35 -0.00 0.01 -0.28 -0.10 7 8 9 AG AU BU Frequencies -- 898.7648 985.8539 1016.1737 Red. masses -- 1.8249 1.0593 1.2149 Frc consts -- 0.8685 0.6066 0.7391 IR Inten -- 0.0000 45.2553 6.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 -0.00 -0.00 0.00 -0.03 -0.09 0.01 0.00 2 6 0.10 0.07 0.00 -0.00 -0.00 -0.03 0.04 0.01 0.00 3 6 -0.10 -0.07 0.00 0.00 0.00 -0.03 0.04 0.01 -0.00 4 6 -0.06 0.13 -0.00 0.00 -0.00 -0.03 -0.09 0.01 -0.00 5 1 0.11 0.58 0.00 -0.00 -0.00 0.06 0.09 0.46 0.00 6 1 0.16 -0.09 0.03 0.01 0.13 0.04 0.18 -0.23 0.04 7 1 0.16 -0.09 -0.03 -0.01 -0.13 0.04 0.18 -0.23 -0.04 8 1 -0.03 -0.23 0.00 -0.00 0.00 0.67 0.17 -0.26 0.00 9 1 0.03 0.23 0.00 0.00 -0.00 0.67 0.17 -0.26 -0.00 10 1 -0.11 -0.58 0.00 0.00 0.00 0.06 0.09 0.46 -0.00 11 1 -0.16 0.09 0.03 -0.01 -0.13 0.04 0.18 -0.23 -0.04 12 1 -0.16 0.09 -0.03 0.01 0.13 0.04 0.18 -0.23 0.04 10 11 12 AU BU BG Frequencies -- 1040.1948 1055.4517 1065.7906 Red. masses -- 1.3903 4.0379 1.5703 Frc consts -- 0.8863 2.6502 1.0509 IR Inten -- 1.1442 8.9296 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.02 -0.24 -0.00 -0.00 0.00 -0.11 2 6 -0.00 0.00 0.08 0.01 0.28 0.00 0.00 -0.00 0.12 3 6 0.00 -0.00 0.08 0.01 0.28 -0.00 0.00 -0.00 -0.12 4 6 -0.00 -0.00 -0.10 -0.02 -0.24 0.00 -0.00 0.00 0.11 5 1 0.00 -0.00 0.22 0.01 -0.19 -0.00 0.00 0.00 -0.22 6 1 0.06 0.42 0.13 0.05 -0.32 0.01 -0.06 -0.41 -0.12 7 1 -0.06 -0.42 0.13 0.05 -0.32 -0.01 0.06 0.41 -0.12 8 1 -0.00 0.00 -0.22 -0.00 0.35 0.00 0.00 -0.00 0.23 9 1 0.00 -0.00 -0.22 -0.00 0.35 -0.00 0.00 -0.00 -0.23 10 1 -0.00 0.00 0.22 0.01 -0.19 0.00 0.00 0.00 0.22 11 1 -0.06 -0.42 0.13 0.05 -0.32 -0.01 -0.06 -0.41 0.12 12 1 0.06 0.42 0.13 0.05 -0.32 0.01 0.06 0.41 0.12 13 14 15 AG BU AG Frequencies -- 1144.6645 1324.4909 1349.0168 Red. masses -- 1.9207 1.2588 1.2865 Frc consts -- 1.4827 1.3011 1.3794 IR Inten -- 0.0000 0.3610 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.00 -0.06 -0.00 0.00 -0.00 0.02 0.00 2 6 0.08 0.13 0.00 0.06 -0.06 0.00 0.10 0.04 -0.00 3 6 -0.08 -0.13 0.00 0.06 -0.06 -0.00 -0.10 -0.04 -0.00 4 6 0.12 0.07 0.00 -0.06 -0.00 -0.00 0.00 -0.02 0.00 5 1 -0.04 -0.31 -0.00 0.01 0.18 -0.00 0.02 0.04 -0.00 6 1 -0.18 0.30 -0.06 0.08 -0.01 0.07 -0.05 0.07 0.01 7 1 -0.18 0.30 0.06 0.08 -0.01 -0.07 -0.05 0.07 -0.01 8 1 0.02 -0.32 -0.00 -0.26 0.60 0.00 -0.40 0.56 0.00 9 1 -0.02 0.32 -0.00 -0.26 0.60 -0.00 0.40 -0.56 0.00 10 1 0.04 0.31 -0.00 0.01 0.18 0.00 -0.02 -0.04 -0.00 11 1 0.18 -0.30 -0.06 0.08 -0.01 -0.07 0.05 -0.07 0.01 12 1 0.18 -0.30 0.06 0.08 -0.01 0.07 0.05 -0.07 -0.01 16 17 18 BU AG BU Frequencies -- 1410.9924 1412.4347 1492.0283 Red. masses -- 1.2292 1.2019 1.0391 Frc consts -- 1.4418 1.4127 1.3629 IR Inten -- 4.3623 0.0000 12.5966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.00 0.01 0.09 0.00 -0.03 0.01 -0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 3 6 -0.01 0.01 -0.00 0.02 0.01 -0.00 -0.02 0.00 0.00 4 6 -0.00 -0.10 -0.00 -0.01 -0.09 0.00 -0.03 0.01 0.00 5 1 0.16 0.33 0.00 0.14 0.33 -0.00 -0.14 -0.30 -0.00 6 1 -0.04 0.38 0.17 -0.01 0.37 0.19 0.35 0.10 0.25 7 1 -0.04 0.38 -0.17 -0.01 0.37 -0.19 0.35 0.10 -0.25 8 1 0.04 -0.08 0.00 0.06 -0.08 0.00 0.02 -0.06 -0.00 9 1 0.04 -0.08 -0.00 -0.06 0.08 0.00 0.02 -0.06 0.00 10 1 0.16 0.33 -0.00 -0.14 -0.33 -0.00 -0.14 -0.30 0.00 11 1 -0.04 0.38 -0.17 0.01 -0.37 0.19 0.35 0.10 -0.25 12 1 -0.04 0.38 0.17 0.01 -0.37 -0.19 0.35 0.10 0.25 19 20 21 AG BG AU Frequencies -- 1492.7945 1493.8471 1494.0407 Red. masses -- 1.0625 1.0447 1.0419 Frc consts -- 1.3951 1.3736 1.3702 IR Inten -- 0.0000 0.0000 15.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.04 2 6 0.00 0.03 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.00 -0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 4 6 -0.03 0.02 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.04 5 1 -0.15 -0.31 -0.00 -0.00 -0.00 0.51 -0.00 -0.00 0.51 6 1 0.35 0.08 0.24 0.27 -0.22 0.03 0.27 -0.22 0.03 7 1 0.35 0.08 -0.24 -0.27 0.22 0.03 -0.27 0.22 0.03 8 1 -0.03 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 9 1 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 10 1 0.15 0.31 -0.00 -0.00 -0.00 -0.51 0.00 0.00 0.51 11 1 -0.35 -0.08 0.24 0.27 -0.22 -0.03 -0.27 0.22 0.03 12 1 -0.35 -0.08 -0.24 -0.27 0.22 -0.03 0.27 -0.22 0.03 22 23 24 AG AG BU Frequencies -- 1718.2670 3022.2446 3022.6084 Red. masses -- 5.7394 1.0375 1.0375 Frc consts -- 9.9838 5.5834 5.5849 IR Inten -- 0.0000 0.0000 59.5034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.00 2 6 -0.32 0.33 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.32 -0.33 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 0.04 0.00 0.01 0.03 0.00 0.01 0.03 0.00 5 1 0.04 0.24 -0.00 0.27 -0.10 0.00 0.28 -0.10 -0.00 6 1 -0.04 -0.02 -0.03 -0.21 -0.16 0.37 -0.21 -0.16 0.37 7 1 -0.04 -0.02 0.03 -0.21 -0.16 -0.37 -0.21 -0.16 -0.37 8 1 -0.01 0.47 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 9 1 0.01 -0.47 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.24 -0.00 -0.27 0.10 0.00 0.28 -0.10 0.00 11 1 0.04 0.02 -0.03 0.21 0.16 0.37 -0.21 -0.16 -0.37 12 1 0.04 0.02 0.03 0.21 0.16 -0.37 -0.21 -0.16 0.37 25 26 27 AU BG AG Frequencies -- 3066.7809 3067.0811 3090.2478 Red. masses -- 1.1004 1.1010 1.0966 Frc consts -- 6.0976 6.1020 6.1698 IR Inten -- 34.5745 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 -0.00 0.07 0.06 -0.01 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 4 6 0.00 0.00 -0.06 0.00 -0.00 -0.07 -0.06 0.01 -0.00 5 1 -0.00 0.00 -0.02 -0.00 0.00 -0.02 0.54 -0.20 -0.00 6 1 -0.24 -0.18 0.40 -0.24 -0.18 0.40 0.07 0.07 -0.15 7 1 0.24 0.18 0.40 0.24 0.18 0.40 0.07 0.07 0.15 8 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.29 -0.14 -0.00 9 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.29 0.14 -0.00 10 1 0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.54 0.20 -0.00 11 1 0.24 0.18 0.40 -0.24 -0.18 -0.40 -0.07 -0.07 -0.15 12 1 -0.24 -0.18 0.40 0.24 0.18 -0.40 -0.07 -0.07 0.15 28 29 30 BU AG BU Frequencies -- 3090.2528 3109.3268 3119.4516 Red. masses -- 1.0968 1.0927 1.0884 Frc consts -- 6.1714 6.2241 6.2401 IR Inten -- 28.5998 0.0000 61.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.03 -0.01 -0.00 -0.02 0.00 -0.00 2 6 0.02 0.01 -0.00 0.05 0.02 -0.00 -0.05 -0.03 -0.00 3 6 0.02 0.01 0.00 -0.05 -0.02 -0.00 -0.05 -0.03 0.00 4 6 -0.06 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.00 0.00 5 1 0.56 -0.21 -0.00 0.28 -0.11 0.00 0.22 -0.09 -0.00 6 1 0.08 0.07 -0.16 0.03 0.03 -0.07 0.03 0.03 -0.07 7 1 0.08 0.07 0.16 0.03 0.03 0.07 0.03 0.03 0.07 8 1 -0.24 -0.12 -0.00 0.56 0.28 -0.00 0.59 0.29 -0.00 9 1 -0.24 -0.12 0.00 -0.56 -0.28 -0.00 0.59 0.29 0.00 10 1 0.56 -0.21 0.00 -0.28 0.11 0.00 0.22 -0.09 0.00 11 1 0.08 0.07 0.16 -0.03 -0.03 -0.07 0.03 0.03 0.07 12 1 0.08 0.07 -0.16 -0.03 -0.03 0.07 0.03 0.03 -0.07 ------------------- - 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 -- 51.771829 488.140775 517.570632 X -0.318674 0.947864 0.000000 Y 0.947864 0.318674 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.67299 0.17744 0.16735 Rotational constants (GHZ): 34.85952 3.69717 3.48695 2 imaginary frequencies ignored. Zero-point vibrational energy 279688.0 (Joules/Mol) 66.84703 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 357.09 392.84 714.10 1093.22 1293.12 (Kelvin) 1418.42 1462.05 1496.61 1518.56 1533.43 1646.92 1905.65 1940.93 2030.10 2032.18 2146.70 2147.80 2149.31 2149.59 2472.20 4348.34 4348.86 4412.41 4412.85 4446.18 4446.18 4473.63 4488.20 Zero-point correction= 0.106528 (Hartree/Particle) Thermal correction to Energy= 0.110916 Thermal correction to Enthalpy= 0.111860 Thermal correction to Gibbs Free Energy= 0.080658 Sum of electronic and zero-point Energies= -157.165673 Sum of electronic and thermal Energies= -157.161285 Sum of electronic and thermal Enthalpies= -157.160341 Sum of electronic and thermal Free Energies= -157.191542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.601 14.700 65.670 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.707 Vibrational 67.823 8.739 4.969 Vibration 1 0.662 1.766 1.743 Vibration 2 0.676 1.723 1.577 Vibration 3 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.794012D-37 -37.100173 -85.426305 Total V=0 0.792575D+12 11.899040 27.398553 Vib (Bot) 0.235095D-48 -48.628756 -111.971849 Vib (Bot) 1 0.787054D+00 -0.103995 -0.239458 Vib (Bot) 2 0.706728D+00 -0.150748 -0.347110 Vib (Bot) 3 0.332217D+00 -0.478578 -1.101967 Vib (V=0) 0.234670D+01 0.370457 0.853009 Vib (V=0) 1 0.143245D+01 0.156078 0.359383 Vib (V=0) 2 0.136572D+01 0.135360 0.311679 Vib (V=0) 3 0.110031D+01 0.041514 0.095589 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.204701D+05 4.311120 9.926720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009674 -0.000000000 0.000157395 2 6 0.000021796 0.000000000 0.000038032 3 6 -0.000021796 -0.000000000 -0.000038032 4 6 0.000009674 0.000000000 -0.000157395 5 1 0.000017990 0.000000000 -0.000007783 6 1 -0.000046188 0.000012076 0.000008361 7 1 -0.000046188 -0.000012076 0.000008361 8 1 0.000033529 -0.000000000 -0.000027226 9 1 -0.000033529 0.000000000 0.000027226 10 1 -0.000017990 0.000000000 0.000007783 11 1 0.000046188 0.000012076 -0.000008361 12 1 0.000046188 -0.000012076 -0.000008361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157395 RMS 0.000043292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162897 RMS 0.000055035 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 --- -0.00251 -0.00241 0.01719 0.02163 0.02974 Eigenvalues --- 0.05754 0.05754 0.05791 0.05837 0.11351 Eigenvalues --- 0.11789 0.11848 0.12413 0.13059 0.14335 Eigenvalues --- 0.14397 0.14562 0.16687 0.18295 0.30796 Eigenvalues --- 0.31420 0.32691 0.32727 0.33210 0.33231 Eigenvalues --- 0.34144 0.34324 0.34367 0.34470 0.61124 Eigenvalue 1 is -2.51D-03 should be greater than 0.000000 Eigenvector: D6 D16 D4 D15 D5 1 0.29461 0.29461 0.29461 0.29461 0.28728 D13 D3 D12 D2 D14 1 0.28728 0.28728 0.28728 0.28596 0.28596 Eigenvalue 2 is -2.41D-03 should be greater than 0.000000 Eigenvector: D15 D4 D16 D6 D14 1 0.29859 -0.29859 0.29859 -0.29859 0.28858 D2 D12 D3 D13 D5 1 -0.28858 0.28503 -0.28503 0.28503 -0.28503 Angle between quadratic step and forces= 37.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059852 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.93D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 -0.00015 0.00000 -0.00045 -0.00045 2.85283 R2 2.06157 0.00001 0.00000 0.00003 0.00003 2.06160 R3 2.06635 0.00003 0.00000 0.00012 0.00012 2.06647 R4 2.06635 0.00003 0.00000 0.00012 0.00012 2.06647 R5 2.51199 -0.00016 0.00000 -0.00020 -0.00020 2.51179 R6 2.05726 0.00004 0.00000 0.00010 0.00010 2.05736 R7 2.85328 -0.00015 0.00000 -0.00045 -0.00045 2.85283 R8 2.05726 0.00004 0.00000 0.00010 0.00010 2.05736 R9 2.06157 0.00001 0.00000 0.00003 0.00003 2.06160 R10 2.06635 0.00003 0.00000 0.00012 0.00012 2.06647 R11 2.06635 0.00003 0.00000 0.00012 0.00012 2.06647 A1 1.94214 -0.00000 0.00000 0.00024 0.00024 1.94239 A2 1.94886 -0.00001 0.00000 -0.00009 -0.00009 1.94877 A3 1.94886 -0.00001 0.00000 -0.00009 -0.00009 1.94877 A4 1.87328 0.00002 0.00000 0.00017 0.00017 1.87344 A5 1.87328 0.00002 0.00000 0.00017 0.00017 1.87344 A6 1.87338 -0.00002 0.00000 -0.00040 -0.00040 1.87298 A7 2.18225 -0.00013 0.00000 -0.00066 -0.00066 2.18159 A8 2.03380 0.00007 0.00000 0.00047 0.00047 2.03426 A9 2.06714 0.00006 0.00000 0.00019 0.00019 2.06733 A10 2.18225 -0.00013 0.00000 -0.00066 -0.00066 2.18159 A11 2.06714 0.00006 0.00000 0.00019 0.00019 2.06733 A12 2.03380 0.00007 0.00000 0.00047 0.00047 2.03426 A13 1.94214 -0.00000 0.00000 0.00024 0.00024 1.94239 A14 1.94886 -0.00001 0.00000 -0.00009 -0.00009 1.94877 A15 1.94886 -0.00001 0.00000 -0.00009 -0.00009 1.94877 A16 1.87328 0.00002 0.00000 0.00017 0.00017 1.87344 A17 1.87328 0.00002 0.00000 0.00017 0.00017 1.87344 A18 1.87338 -0.00002 0.00000 -0.00040 -0.00040 1.87298 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04878 0.00002 0.00000 0.00032 0.00032 -1.04846 D4 2.09282 0.00002 0.00000 0.00032 0.00032 2.09313 D5 1.04878 -0.00002 0.00000 -0.00032 -0.00032 1.04846 D6 -2.09282 -0.00002 0.00000 -0.00032 -0.00032 -2.09313 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04878 0.00002 0.00000 0.00032 0.00032 -1.04846 D13 1.04878 -0.00002 0.00000 -0.00032 -0.00032 1.04846 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09282 0.00002 0.00000 0.00032 0.00032 2.09313 D16 -2.09282 -0.00002 0.00000 -0.00032 -0.00032 -2.09313 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-2.642499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3293 -DE/DX = -0.0002 ! ! R6 R(2,9) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.2767 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.6615 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.6615 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.3308 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.3308 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.3365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0335 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 116.5279 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 118.4386 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 125.0335 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 118.4386 -DE/DX = 0.0001 ! ! A12 A(4,3,8) 116.5279 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 111.2767 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.6615 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.6615 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.3308 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.3308 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.3365 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.0905 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.9095 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.0905 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.9095 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -60.0905 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 60.0905 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 119.9095 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -119.9095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.509704D+02 0.755304D+01 0.840389D+01 aniso 0.238830D+02 0.353909D+01 0.393777D+01 xx 0.515484D+02 0.763868D+01 0.849918D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398212D+02 0.590090D+01 0.656564D+01 zx 0.848158D+01 0.125684D+01 0.139842D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.615417D+02 0.911954D+01 0.101469D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\08-Jul-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 trans-2-butene C2h\\0,1\C,-0.0166917376,0.,-0.01243634 87\C,0.0147623553,0.,1.497127936\C,1.1188648983,0.,2.237372064\C,1.150 3189912,0.,3.7469363487\H,2.1749194931,0.,4.1215421426\H,0.6521049038, 0.8808953518,4.1610266357\H,0.6521049038,-0.8808953518,4.1610266357\H, 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REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 1 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 13:58:55 2025.