Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672876/Gau-30215.inp" -scrdir="/scratch/webmo-13362/672876/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30216. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C5H10 UW Bootcamp 2-methyl-1-butene ----------------------------------- 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 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.309 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 60. D6 -60. D7 -180. D8 -180. D9 0. D10 180. D11 -60. D12 60. 9 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(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.09 estimate D2E/DX2 ! ! R14 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(2,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(2,10,12) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,10) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,10) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D10 D(10,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,2,3,8) 120.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,10,11) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,10,12) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,10,11) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,10,12) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D20 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D21 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 1 0 1.996244 -0.000000 4.369071 6 1 0 0.480705 0.889981 4.087395 7 1 0 0.480704 -0.889981 4.087395 8 1 0 1.905250 -0.889981 2.046676 9 1 0 1.905250 0.889981 2.046676 10 6 0 -1.133627 -0.000000 2.194500 11 1 0 -1.133627 -0.000000 3.284500 12 1 0 -2.077595 -0.000000 1.649500 13 1 0 -1.027662 -0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 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 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 H 4.803517 3.462461 2.163046 1.090000 0.000000 6 H 4.210694 2.740870 2.163046 1.090000 1.779963 7 H 4.210694 2.740870 2.163046 1.090000 1.779963 8 H 2.934438 2.163046 1.090000 2.163046 2.488748 9 H 2.934438 2.163046 1.090000 2.163046 2.488748 10 C 2.470008 1.309000 2.470008 2.726477 3.811148 11 H 3.474630 2.080479 2.652782 2.251513 3.312459 12 H 2.652782 2.080479 3.474630 3.811148 4.898186 13 H 1.090000 2.163046 3.566881 4.675521 5.616018 14 H 1.090000 2.163046 2.934438 4.314667 5.038380 15 H 1.090000 2.163046 2.934438 4.314667 5.038380 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 2.642194 2.642193 3.169968 3.169968 0.000000 11 H 2.010665 2.010665 3.399861 3.399861 1.090000 12 H 3.644214 3.644214 4.100350 4.100350 1.090000 13 H 4.782909 4.782909 3.898998 3.898998 2.560027 14 H 4.450852 4.793574 3.303401 2.782839 3.169968 15 H 4.793574 4.450852 2.782839 3.303401 3.169968 11 12 13 14 15 11 H 0.000000 12 H 1.887935 0.000000 13 H 3.649372 2.270211 0.000000 14 H 4.100350 3.399861 1.779963 0.000000 15 H 4.100350 3.399861 1.779963 1.779963 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931646 0.560955 0.000000 2 6 0 -0.407716 0.339058 0.000000 3 6 0 0.162080 -1.091652 0.000000 4 6 0 1.700899 -1.031347 0.000000 5 1 0 2.104196 -2.043992 0.000000 6 1 0 2.043832 -0.503682 -0.889981 7 1 0 2.043832 -0.503682 0.889981 8 1 0 -0.180853 -1.619317 0.889981 9 1 0 -0.180853 -1.619317 -0.889981 10 6 0 0.403297 1.366549 0.000000 11 1 0 1.481923 1.209492 0.000000 12 1 0 -0.000000 2.379195 0.000000 13 1 0 -2.143113 1.630246 0.000000 14 1 0 -2.365225 0.104839 -0.889981 15 1 0 -2.365225 0.104839 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1341811 3.5199778 2.6693919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2926646259 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.44D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.594595508 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17485 -10.17238 -10.16413 -10.15759 -10.14542 Alpha occ. eigenvalues -- -0.81640 -0.73880 -0.68205 -0.63052 -0.51176 Alpha occ. eigenvalues -- -0.47545 -0.45956 -0.42662 -0.41297 -0.39352 Alpha occ. eigenvalues -- -0.36812 -0.35766 -0.34522 -0.32649 -0.25516 Alpha virt. eigenvalues -- 0.00639 0.00916 0.02030 0.02815 0.04484 Alpha virt. eigenvalues -- 0.05180 0.05376 0.06262 0.06771 0.07828 Alpha virt. eigenvalues -- 0.08516 0.09509 0.10979 0.11120 0.12644 Alpha virt. eigenvalues -- 0.13669 0.14134 0.14922 0.16248 0.16566 Alpha virt. eigenvalues -- 0.18379 0.18506 0.19916 0.20795 0.21572 Alpha virt. eigenvalues -- 0.22109 0.22325 0.22752 0.24305 0.25521 Alpha virt. eigenvalues -- 0.25795 0.27082 0.29291 0.32940 0.37707 Alpha virt. eigenvalues -- 0.39224 0.42768 0.42907 0.45527 0.47330 Alpha virt. eigenvalues -- 0.47491 0.49303 0.51112 0.52991 0.54990 Alpha virt. eigenvalues -- 0.55468 0.56357 0.57172 0.59794 0.60985 Alpha virt. eigenvalues -- 0.61225 0.62151 0.64379 0.65293 0.65543 Alpha virt. eigenvalues -- 0.68687 0.69277 0.69334 0.70708 0.71897 Alpha virt. eigenvalues -- 0.72708 0.73988 0.76037 0.80128 0.82781 Alpha virt. eigenvalues -- 0.85435 0.87643 0.91396 0.92026 0.95131 Alpha virt. eigenvalues -- 1.01812 1.03073 1.05868 1.08752 1.11102 Alpha virt. eigenvalues -- 1.13471 1.17856 1.17873 1.22008 1.24031 Alpha virt. eigenvalues -- 1.26076 1.29551 1.31667 1.32927 1.33502 Alpha virt. eigenvalues -- 1.35178 1.45417 1.45669 1.46090 1.51148 Alpha virt. eigenvalues -- 1.56811 1.67112 1.68518 1.69849 1.74621 Alpha virt. eigenvalues -- 1.78138 1.78463 1.86386 1.88143 1.90675 Alpha virt. eigenvalues -- 1.92061 1.96734 2.04237 2.15239 2.15951 Alpha virt. eigenvalues -- 2.17474 2.19384 2.20775 2.24821 2.30315 Alpha virt. eigenvalues -- 2.31742 2.35045 2.36687 2.37049 2.38337 Alpha virt. eigenvalues -- 2.39696 2.41395 2.47333 2.50571 2.55630 Alpha virt. eigenvalues -- 2.62665 2.64333 2.70990 2.74260 2.75016 Alpha virt. eigenvalues -- 2.79686 2.83317 2.86003 2.86441 2.87528 Alpha virt. eigenvalues -- 2.91412 2.96909 2.97092 3.12389 3.13118 Alpha virt. eigenvalues -- 3.17142 3.18639 3.22144 3.25504 3.30832 Alpha virt. eigenvalues -- 3.32521 3.33560 3.38771 3.40823 3.46379 Alpha virt. eigenvalues -- 3.46614 3.53393 3.53486 3.55083 3.56388 Alpha virt. eigenvalues -- 3.60263 3.62542 3.63553 3.67131 3.70022 Alpha virt. eigenvalues -- 3.77811 3.80343 3.83901 3.96547 4.00327 Alpha virt. eigenvalues -- 4.07079 4.20351 4.21017 4.24357 4.25278 Alpha virt. eigenvalues -- 4.28214 4.33728 4.45930 4.59062 4.93349 Alpha virt. eigenvalues -- 23.73320 23.96626 23.98349 24.11831 24.27285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253353 0.184882 -0.063917 -0.051137 -0.000605 0.002189 2 C 0.184882 4.647777 0.177640 0.042569 0.015757 -0.008237 3 C -0.063917 0.177640 5.484205 0.038962 -0.031477 -0.054815 4 C -0.051137 0.042569 0.038962 5.253201 0.385357 0.437602 5 H -0.000605 0.015757 -0.031477 0.385357 0.576692 -0.027020 6 H 0.002189 -0.008237 -0.054815 0.437602 -0.027020 0.571741 7 H 0.002189 -0.008237 -0.054815 0.437602 -0.027020 -0.038289 8 H -0.003756 -0.055619 0.422794 -0.038383 -0.004804 0.008359 9 H -0.003756 -0.055619 0.422794 -0.038383 -0.004804 -0.008002 10 C -0.045313 0.587723 0.027648 -0.061408 0.004902 -0.002556 11 H 0.013492 -0.036060 -0.025225 -0.006476 0.001056 -0.002952 12 H -0.026873 -0.021943 0.012903 0.005474 -0.000043 0.000205 13 H 0.422530 -0.054827 0.012651 -0.000063 0.000016 -0.000028 14 H 0.397587 -0.032255 -0.012563 0.000240 -0.000015 0.000006 15 H 0.397587 -0.032255 -0.012563 0.000240 -0.000015 0.000041 7 8 9 10 11 12 1 C 0.002189 -0.003756 -0.003756 -0.045313 0.013492 -0.026873 2 C -0.008237 -0.055619 -0.055619 0.587723 -0.036060 -0.021943 3 C -0.054815 0.422794 0.422794 0.027648 -0.025225 0.012903 4 C 0.437602 -0.038383 -0.038383 -0.061408 -0.006476 0.005474 5 H -0.027020 -0.004804 -0.004804 0.004902 0.001056 -0.000043 6 H -0.038289 0.008359 -0.008002 -0.002556 -0.002952 0.000205 7 H 0.571741 -0.008002 0.008359 -0.002556 -0.002952 0.000205 8 H -0.008002 0.611859 -0.045299 0.001839 0.000281 -0.000311 9 H 0.008359 -0.045299 0.611859 0.001839 0.000281 -0.000311 10 C -0.002556 0.001839 0.001839 5.188008 0.414039 0.392029 11 H -0.002952 0.000281 0.000281 0.414039 0.595687 -0.039077 12 H 0.000205 -0.000311 -0.000311 0.392029 -0.039077 0.593634 13 H -0.000028 -0.000162 -0.000162 -0.012354 0.000334 0.004898 14 H 0.000041 -0.000758 0.003844 0.005175 -0.000506 0.000510 15 H 0.000006 0.003844 -0.000758 0.005175 -0.000506 0.000510 13 14 15 1 C 0.422530 0.397587 0.397587 2 C -0.054827 -0.032255 -0.032255 3 C 0.012651 -0.012563 -0.012563 4 C -0.000063 0.000240 0.000240 5 H 0.000016 -0.000015 -0.000015 6 H -0.000028 0.000006 0.000041 7 H -0.000028 0.000041 0.000006 8 H -0.000162 -0.000758 0.003844 9 H -0.000162 0.003844 -0.000758 10 C -0.012354 0.005175 0.005175 11 H 0.000334 -0.000506 -0.000506 12 H 0.004898 0.000510 0.000510 13 H 0.573013 -0.027596 -0.027596 14 H -0.027596 0.586705 -0.038236 15 H -0.027596 -0.038236 0.586705 Mulliken charges: 1 1 C -0.478450 2 C 0.648702 3 C -0.344226 4 C -0.405396 5 H 0.112023 6 H 0.121757 7 H 0.121757 8 H 0.108117 9 H 0.108117 10 C -0.504190 11 H 0.088583 12 H 0.078191 13 H 0.109373 14 H 0.117821 15 H 0.117821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133434 2 C 0.648702 3 C -0.127992 4 C -0.049860 10 C -0.337416 Electronic spatial extent (au): = 520.1655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2490 Y= -0.4810 Z= 0.0000 Tot= 0.5417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5561 YY= -33.3938 ZZ= -34.6821 XY= -0.2036 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3213 YY= 0.4835 ZZ= -0.8048 XY= -0.2036 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1348 YYY= 0.8182 ZZZ= -0.0000 XYY= -1.1387 XXY= 1.0263 XXZ= -0.0000 XZZ= -0.9539 YZZ= -3.2243 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.0801 YYYY= -265.8904 ZZZZ= -61.4813 XXXY= 63.9653 XXXZ= 0.0000 YYYX= 52.4905 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.0238 XXZZ= -75.4067 YYZZ= -58.9458 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 21.2802 N-N= 1.762926646259D+02 E-N=-8.073974852003D+02 KE= 1.956437398366D+02 Symmetry A' KE= 1.875541685845D+02 Symmetry A" KE= 8.089571252083D+00 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 0.003511451 -0.000000000 0.023845779 2 6 0.025461796 0.000000000 -0.022098327 3 6 -0.025467124 -0.000000000 0.003010913 4 6 0.014535196 0.000000000 -0.007730378 5 1 -0.000433609 -0.000000000 0.003387560 6 1 0.001930220 -0.000569385 0.004298521 7 1 0.001930220 0.000569385 0.004298521 8 1 0.003927651 0.000135302 -0.003326321 9 1 0.003927651 -0.000135302 -0.003326321 10 6 -0.024985582 -0.000000000 0.011121738 11 1 -0.010307678 -0.000000000 -0.009464222 12 1 0.001196359 -0.000000000 0.006078372 13 1 0.001199813 0.000000000 -0.002012148 14 1 0.001786817 0.000008734 -0.004041845 15 1 0.001786817 -0.000008734 -0.004041845 ------------------------------------------------------------------- Cartesian Forces: Max 0.025467124 RMS 0.009168442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041497508 RMS 0.009911985 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01001 0.03293 Eigenvalues --- 0.03293 0.04356 0.05410 0.05720 0.05720 Eigenvalues --- 0.07243 0.07243 0.08669 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-2.35517065D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19017409 RMS(Int)= 0.01072745 Iteration 2 RMS(Cart)= 0.01971505 RMS(Int)= 0.00080643 Iteration 3 RMS(Cart)= 0.00020979 RMS(Int)= 0.00080238 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00080238 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01375 0.00000 -0.04454 -0.04454 2.86564 R2 2.05980 -0.00046 0.00000 -0.00124 -0.00124 2.05856 R3 2.05980 0.00220 0.00000 0.00591 0.00591 2.06571 R4 2.05980 0.00220 0.00000 0.00591 0.00591 2.06571 R5 2.91018 0.00061 0.00000 0.00198 0.00198 2.91216 R6 2.47365 0.03340 0.00000 0.04977 0.04977 2.52342 R7 2.91018 0.00090 0.00000 0.00291 0.00291 2.91309 R8 2.05980 0.00275 0.00000 0.00741 0.00741 2.06721 R9 2.05980 0.00275 0.00000 0.00741 0.00741 2.06721 R10 2.05980 0.00132 0.00000 0.00355 0.00355 2.06335 R11 2.05980 -0.00044 0.00000 -0.00118 -0.00118 2.05862 R12 2.05980 -0.00044 0.00000 -0.00118 -0.00118 2.05862 R13 2.05980 -0.00946 0.00000 -0.02546 -0.02546 2.03434 R14 2.05980 -0.00408 0.00000 -0.01097 -0.01097 2.04884 A1 1.91063 0.00226 0.00000 0.01427 0.01408 1.92472 A2 1.91063 0.00367 0.00000 0.01900 0.01886 1.92949 A3 1.91063 0.00367 0.00000 0.01900 0.01886 1.92949 A4 1.91063 -0.00247 0.00000 -0.01149 -0.01167 1.89896 A5 1.91063 -0.00247 0.00000 -0.01149 -0.01167 1.89896 A6 1.91063 -0.00466 0.00000 -0.02929 -0.02939 1.88124 A7 2.09440 -0.02802 0.00000 -0.10245 -0.10245 1.99195 A8 2.09440 -0.00459 0.00000 -0.01679 -0.01679 2.07760 A9 2.09440 0.03262 0.00000 0.11924 0.11924 2.21363 A10 1.91063 0.04150 0.00000 0.18869 0.18696 2.09759 A11 1.91063 -0.01272 0.00000 -0.04482 -0.04764 1.86300 A12 1.91063 -0.01272 0.00000 -0.04482 -0.04764 1.86300 A13 1.91063 -0.00942 0.00000 -0.02513 -0.02619 1.88444 A14 1.91063 -0.00942 0.00000 -0.02513 -0.02619 1.88444 A15 1.91063 0.00279 0.00000 -0.04880 -0.05195 1.85868 A16 1.91063 0.00212 0.00000 0.00689 0.00686 1.91750 A17 1.91063 0.00495 0.00000 0.02931 0.02886 1.93950 A18 1.91063 0.00495 0.00000 0.02931 0.02886 1.93950 A19 1.91063 -0.00437 0.00000 -0.02846 -0.02848 1.88216 A20 1.91063 -0.00437 0.00000 -0.02846 -0.02848 1.88216 A21 1.91063 -0.00328 0.00000 -0.00860 -0.00942 1.90122 A22 2.09440 0.01095 0.00000 0.05965 0.05965 2.15405 A23 2.09440 -0.00067 0.00000 -0.00364 -0.00364 2.09075 A24 2.09440 -0.01028 0.00000 -0.05601 -0.05601 2.03838 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 0.00060 0.00000 0.00630 0.00634 -1.04086 D4 2.09440 0.00060 0.00000 0.00630 0.00634 2.10073 D5 1.04720 -0.00060 0.00000 -0.00630 -0.00634 1.04086 D6 -2.09440 -0.00060 0.00000 -0.00630 -0.00634 -2.10073 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04720 0.00608 0.00000 0.05733 0.05598 -0.99121 D9 1.04720 -0.00608 0.00000 -0.05733 -0.05598 0.99121 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09440 0.00608 0.00000 0.05733 0.05598 2.15038 D12 -2.09440 -0.00608 0.00000 -0.05733 -0.05598 -2.15038 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.04720 -0.00102 0.00000 -0.01268 -0.01289 -1.06009 D19 1.04720 0.00102 0.00000 0.01268 0.01289 1.06009 D20 1.04720 -0.00406 0.00000 -0.04527 -0.04563 1.00157 D21 3.14159 -0.00509 0.00000 -0.05795 -0.05852 3.08307 D22 -1.04720 -0.00304 0.00000 -0.03259 -0.03274 -1.07994 D23 -1.04720 0.00406 0.00000 0.04527 0.04563 -1.00157 D24 1.04720 0.00304 0.00000 0.03259 0.03274 1.07994 D25 3.14159 0.00509 0.00000 0.05795 0.05852 -3.08307 Item Value Threshold Converged? Maximum Force 0.041498 0.000450 NO RMS Force 0.009912 0.000300 NO Maximum Displacement 0.759516 0.001800 NO RMS Displacement 0.200675 0.001200 NO Predicted change in Energy=-1.309606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043395 -0.000000 0.057883 2 6 0 -0.113958 -0.000000 1.566129 3 6 0 1.219467 0.000000 2.338661 4 6 0 1.222077 -0.000000 3.880199 5 1 0 2.249613 0.000000 4.249477 6 1 0 0.726044 0.886500 4.273654 7 1 0 0.726044 -0.886500 4.273654 8 1 0 1.779735 -0.876476 2.000208 9 1 0 1.779735 0.876476 2.000208 10 6 0 -1.342394 -0.000000 2.089640 11 1 0 -1.535546 -0.000000 3.148697 12 1 0 -2.206826 -0.000000 1.435239 13 1 0 -0.933741 -0.000000 -0.423654 14 1 0 0.597807 0.883164 -0.270105 15 1 0 0.597807 -0.883164 -0.270105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516432 0.000000 3 C 2.566144 1.541048 0.000000 4 C 3.999924 2.672061 1.541540 0.000000 5 H 4.736756 3.575867 2.170810 1.091878 0.000000 6 H 4.361722 2.970215 2.184845 1.089375 1.762875 7 H 4.361722 2.970215 2.184845 1.089375 1.762875 8 H 2.748765 2.131362 1.093919 2.147920 2.459310 9 H 2.748765 2.131362 1.093919 2.147920 2.459310 10 C 2.459359 1.335335 2.573935 3.127716 4.191349 11 H 3.470762 2.127307 2.871629 2.852995 3.941972 12 H 2.638296 2.096957 3.543396 4.211318 5.270653 13 H 1.089346 2.152041 3.502383 4.813595 5.654370 14 H 1.093127 2.158319 2.823490 4.288906 4.892347 15 H 1.093127 2.158319 2.823490 4.288906 4.892347 6 7 8 9 10 6 H 0.000000 7 H 1.773000 0.000000 8 H 3.063806 2.505778 0.000000 9 H 2.505778 3.063806 1.752951 0.000000 10 C 3.135958 3.135958 3.244055 3.244055 0.000000 11 H 2.676976 2.676976 3.616396 3.616396 1.076526 12 H 4.176626 4.176626 4.120687 4.120687 1.084197 13 H 5.060185 5.060185 3.742494 3.742494 2.546300 14 H 4.545569 4.877899 3.106059 2.559554 3.180055 15 H 4.877899 4.545569 2.559554 3.106059 3.180055 11 12 13 14 15 11 H 0.000000 12 H 1.840259 0.000000 13 H 3.622686 2.253048 0.000000 14 H 4.125455 3.399138 1.774597 0.000000 15 H 4.125455 3.399138 1.774597 1.766328 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087796 1.622317 -0.000000 2 6 0 -0.000000 0.565782 0.000000 3 6 0 -0.527943 -0.882011 -0.000000 4 6 0 0.458444 -2.066658 0.000000 5 1 0 -0.093315 -3.008867 -0.000000 6 1 0 1.091370 -2.050553 -0.886500 7 1 0 1.091370 -2.050553 0.886500 8 1 0 -1.174897 -0.981510 0.876476 9 1 0 -1.174897 -0.981510 -0.876476 10 6 0 1.278360 0.951677 0.000000 11 1 0 2.105621 0.262803 0.000000 12 1 0 1.522140 2.008112 0.000000 13 1 0 -0.646690 2.618358 -0.000000 14 1 0 -1.723546 1.518541 -0.883164 15 1 0 -1.723546 1.518541 0.883164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5319546 3.3614790 2.5247670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 173.6742173145 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.71D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672876/Gau-30216.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.934118 0.000000 0.000000 0.356964 Ang= 41.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.600809557 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0054 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 0.000739113 -0.000000000 0.007721641 2 6 0.004096877 0.000000000 0.003298588 3 6 -0.010759705 -0.000000000 0.000643267 4 6 -0.005111898 -0.000000000 -0.009743499 5 1 0.000039809 0.000000000 -0.000544414 6 1 -0.001582912 0.000629152 0.001706982 7 1 -0.001582912 -0.000629152 0.001706982 8 1 0.002094725 0.000174326 -0.002447732 9 1 0.002094725 -0.000174326 -0.002447732 10 6 0.007746105 0.000000000 -0.001216435 11 1 0.000365540 -0.000000000 0.005083142 12 1 -0.000595361 -0.000000000 0.001293142 13 1 0.000553082 0.000000000 -0.001883963 14 1 0.000951406 -0.000043641 -0.001584985 15 1 0.000951406 0.000043641 -0.001584985 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759705 RMS 0.003190296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018390604 RMS 0.004246320 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.21D-03 DEPred=-1.31D-02 R= 4.74D-01 Trust test= 4.74D-01 RLast= 3.35D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01102 0.03200 Eigenvalues --- 0.03293 0.03293 0.05263 0.05423 0.05590 Eigenvalues --- 0.07031 0.07042 0.10344 0.13528 0.15377 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16147 0.22819 0.23878 0.26543 Eigenvalues --- 0.28351 0.28519 0.33951 0.34708 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39091 0.65436 RFO step: Lambda=-1.46451745D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.30814. Iteration 1 RMS(Cart)= 0.06535830 RMS(Int)= 0.00103905 Iteration 2 RMS(Cart)= 0.00168022 RMS(Int)= 0.00022422 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00022422 ClnCor: largest displacement from symmetrization is 1.41D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86564 -0.00232 0.01372 -0.01879 -0.00507 2.86057 R2 2.05856 0.00034 0.00038 0.00028 0.00066 2.05923 R3 2.06571 0.00092 -0.00182 0.00366 0.00184 2.06755 R4 2.06571 0.00092 -0.00182 0.00366 0.00184 2.06755 R5 2.91216 -0.01839 -0.00061 -0.04377 -0.04438 2.86778 R6 2.52342 -0.00489 -0.01533 0.01187 -0.00347 2.51995 R7 2.91309 -0.00689 -0.00090 -0.01575 -0.01665 2.89644 R8 2.06721 0.00169 -0.00228 0.00565 0.00337 2.07057 R9 2.06721 0.00169 -0.00228 0.00565 0.00337 2.07057 R10 2.06335 -0.00015 -0.00109 0.00081 -0.00028 2.06307 R11 2.05862 0.00185 0.00036 0.00329 0.00365 2.06227 R12 2.05862 0.00185 0.00036 0.00329 0.00365 2.06227 R13 2.03434 0.00494 0.00785 0.00183 0.00968 2.04402 R14 2.04884 -0.00031 0.00338 -0.00402 -0.00064 2.04820 A1 1.92472 0.00242 -0.00434 0.01452 0.01021 1.93493 A2 1.92949 0.00119 -0.00581 0.00893 0.00315 1.93264 A3 1.92949 0.00119 -0.00581 0.00893 0.00315 1.93264 A4 1.89896 -0.00150 0.00360 -0.00827 -0.00464 1.89432 A5 1.89896 -0.00150 0.00360 -0.00827 -0.00464 1.89432 A6 1.88124 -0.00198 0.00906 -0.01707 -0.00799 1.87325 A7 1.99195 0.00046 0.03157 -0.02787 0.00369 1.99564 A8 2.07760 0.01220 0.00517 0.02876 0.03393 2.11153 A9 2.21363 -0.01265 -0.03674 -0.00088 -0.03763 2.17601 A10 2.09759 -0.01499 -0.05761 -0.00408 -0.06135 2.03624 A11 1.86300 0.00416 0.01468 -0.00768 0.00780 1.87080 A12 1.86300 0.00416 0.01468 -0.00768 0.00780 1.87080 A13 1.88444 0.00539 0.00807 0.00820 0.01620 1.90064 A14 1.88444 0.00539 0.00807 0.00820 0.01620 1.90064 A15 1.85868 -0.00338 0.01601 0.00374 0.02032 1.87900 A16 1.91750 -0.00105 -0.00212 0.00038 -0.00174 1.91576 A17 1.93950 0.00134 -0.00889 0.01068 0.00192 1.94142 A18 1.93950 0.00134 -0.00889 0.01068 0.00192 1.94142 A19 1.88216 0.00003 0.00877 -0.00320 0.00558 1.88773 A20 1.88216 0.00003 0.00877 -0.00320 0.00558 1.88773 A21 1.90122 -0.00179 0.00290 -0.01626 -0.01311 1.88810 A22 2.15405 -0.00267 -0.01838 0.00232 -0.01606 2.13798 A23 2.09075 0.00276 0.00112 0.01098 0.01211 2.10286 A24 2.03838 -0.00009 0.01726 -0.01330 0.00396 2.04234 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 -1.04086 0.00048 -0.00195 0.00491 0.00296 -1.03790 D4 2.10073 0.00048 -0.00195 0.00491 0.00296 2.10369 D5 1.04086 -0.00048 0.00195 -0.00491 -0.00296 1.03790 D6 -2.10073 -0.00048 0.00195 -0.00491 -0.00296 -2.10369 D7 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D8 -0.99121 0.00002 -0.01725 0.00140 -0.01536 -1.00657 D9 0.99121 -0.00002 0.01725 -0.00140 0.01536 1.00657 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 2.15038 0.00002 -0.01725 0.00140 -0.01536 2.13502 D12 -2.15038 -0.00002 0.01725 -0.00140 0.01536 -2.13502 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D18 -1.06009 0.00021 0.00397 0.00300 0.00703 -1.05306 D19 1.06009 -0.00021 -0.00397 -0.00300 -0.00703 1.05306 D20 1.00157 0.00076 0.01406 0.00634 0.02064 1.02221 D21 3.08307 0.00097 0.01803 0.00934 0.02767 3.11074 D22 -1.07994 0.00054 0.01009 0.00334 0.01361 -1.06633 D23 -1.00157 -0.00076 -0.01406 -0.00634 -0.02064 -1.02221 D24 1.07994 -0.00054 -0.01009 -0.00334 -0.01361 1.06633 D25 -3.08307 -0.00097 -0.01803 -0.00934 -0.02767 -3.11074 Item Value Threshold Converged? Maximum Force 0.018391 0.000450 NO RMS Force 0.004246 0.000300 NO Maximum Displacement 0.237560 0.001800 NO RMS Displacement 0.066315 0.001200 NO Predicted change in Energy=-1.188084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052919 -0.000000 0.056485 2 6 0 -0.083472 -0.000000 1.564079 3 6 0 1.237200 0.000000 2.311623 4 6 0 1.161167 -0.000000 3.842466 5 1 0 2.169002 0.000000 4.262161 6 1 0 0.638743 0.883896 4.212270 7 1 0 0.638743 -0.883896 4.212270 8 1 0 1.794729 -0.884520 1.983985 9 1 0 1.794729 0.884520 1.983985 10 6 0 -1.283921 -0.000000 2.144723 11 1 0 -1.409835 -0.000000 3.219017 12 1 0 -2.185616 -0.000000 1.543311 13 1 0 -0.926220 -0.000000 -0.421765 14 1 0 0.605546 0.881370 -0.282412 15 1 0 0.605546 -0.881370 -0.282412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513751 0.000000 3 C 2.547189 1.517563 0.000000 4 C 3.944854 2.596185 1.532731 0.000000 5 H 4.708027 3.514724 2.161678 1.091730 0.000000 6 H 4.288940 2.883709 2.179881 1.091308 1.767896 7 H 4.288940 2.883709 2.179881 1.091308 1.767896 8 H 2.744364 2.118097 1.095701 2.153539 2.472356 9 H 2.744364 2.118097 1.095701 2.153539 2.472356 10 C 2.479492 1.333501 2.526640 2.976708 4.050460 11 H 3.484431 2.120862 2.798242 2.645513 3.727763 12 H 2.687321 2.102246 3.507988 4.060428 5.133697 13 H 1.089696 2.157267 3.485943 4.747722 5.614229 14 H 1.094103 2.158955 2.811551 4.254427 4.886139 15 H 1.094103 2.158955 2.811551 4.254427 4.886139 6 7 8 9 10 6 H 0.000000 7 H 1.767791 0.000000 8 H 3.070644 2.510291 0.000000 9 H 2.510291 3.070644 1.769040 0.000000 10 C 2.958489 2.958489 3.207226 3.207226 0.000000 11 H 2.442231 2.442231 3.546394 3.546394 1.081648 12 H 3.985174 3.985174 4.101185 4.101185 1.083859 13 H 4.970378 4.970378 3.738124 3.738124 2.591296 14 H 4.494805 4.829019 3.109514 2.559437 3.199670 15 H 4.829019 4.494805 2.559437 3.109514 3.199670 11 12 13 14 15 11 H 0.000000 12 H 1.846572 0.000000 13 H 3.672762 2.334011 0.000000 14 H 4.135043 3.449734 1.772721 0.000000 15 H 4.135043 3.449734 1.772721 1.762739 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035098 1.655829 -0.000000 2 6 0 0.000000 0.551286 -0.000000 3 6 0 -0.581165 -0.850586 0.000000 4 6 0 0.420657 -2.010593 0.000000 5 1 0 -0.115610 -2.961536 0.000000 6 1 0 1.060021 -1.980682 -0.883896 7 1 0 1.060021 -1.980682 0.883896 8 1 0 -1.222260 -0.935334 0.884520 9 1 0 -1.222260 -0.935334 -0.884520 10 6 0 1.303586 0.832157 0.000000 11 1 0 2.063828 0.062744 0.000000 12 1 0 1.644375 1.861046 0.000000 13 1 0 -0.557481 2.635277 -0.000000 14 1 0 -1.679256 1.582971 -0.881370 15 1 0 -1.679256 1.582971 0.881370 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5774532 3.5015905 2.6075627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.1405583468 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.60D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672876/Gau-30216.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999857 0.000000 -0.000000 0.016938 Ang= 1.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.602719591 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0051 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 -0.001482405 -0.000000000 0.005235750 2 6 0.000339341 0.000000000 -0.001955782 3 6 -0.008686624 -0.000000000 0.004040777 4 6 0.000211506 0.000000000 -0.004441924 5 1 -0.000315537 -0.000000000 0.001071038 6 1 -0.000005025 0.000288863 0.000791483 7 1 -0.000005025 -0.000288863 0.000791483 8 1 0.003016250 0.001867325 -0.001498861 9 1 0.003016250 -0.001867325 -0.001498861 10 6 0.003645882 0.000000000 -0.001082042 11 1 -0.000285419 -0.000000000 0.000547684 12 1 -0.000541535 -0.000000000 0.000796767 13 1 0.000094301 0.000000000 -0.001384322 14 1 0.000499020 -0.000114773 -0.000706595 15 1 0.000499020 0.000114773 -0.000706595 ------------------------------------------------------------------- Cartesian Forces: Max 0.008686624 RMS 0.002090516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046263 RMS 0.001093175 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-03 DEPred=-1.19D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6208D-01 Trust test= 1.61D+00 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01098 0.03293 Eigenvalues --- 0.03293 0.03566 0.05250 0.05366 0.05568 Eigenvalues --- 0.06936 0.06990 0.09849 0.13173 0.15137 Eigenvalues --- 0.15791 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16194 0.21503 0.24390 0.25491 Eigenvalues --- 0.27341 0.28514 0.31689 0.34672 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35443 0.64120 RFO step: Lambda=-5.46014456D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10650. Iteration 1 RMS(Cart)= 0.01222129 RMS(Int)= 0.00010628 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.00003023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86057 -0.00246 -0.00054 -0.00974 -0.01028 2.85029 R2 2.05923 0.00052 0.00007 0.00161 0.00168 2.06090 R3 2.06755 0.00038 0.00020 0.00110 0.00130 2.06886 R4 2.06755 0.00038 0.00020 0.00110 0.00130 2.06886 R5 2.86778 -0.00277 -0.00473 -0.00567 -0.01039 2.85739 R6 2.51995 -0.00242 -0.00037 -0.00279 -0.00316 2.51680 R7 2.89644 -0.00178 -0.00177 -0.00504 -0.00681 2.88963 R8 2.07057 0.00048 0.00036 0.00127 0.00163 2.07220 R9 2.07057 0.00048 0.00036 0.00127 0.00163 2.07220 R10 2.06307 0.00012 -0.00003 0.00048 0.00045 2.06352 R11 2.06227 0.00050 0.00039 0.00119 0.00158 2.06386 R12 2.06227 0.00050 0.00039 0.00119 0.00158 2.06386 R13 2.04402 0.00058 0.00103 0.00035 0.00138 2.04540 R14 2.04820 0.00001 -0.00007 -0.00007 -0.00014 2.04806 A1 1.93493 0.00175 0.00109 0.01291 0.01396 1.94888 A2 1.93264 0.00040 0.00034 0.00150 0.00181 1.93445 A3 1.93264 0.00040 0.00034 0.00150 0.00181 1.93445 A4 1.89432 -0.00085 -0.00049 -0.00361 -0.00414 1.89017 A5 1.89432 -0.00085 -0.00049 -0.00361 -0.00414 1.89017 A6 1.87325 -0.00099 -0.00085 -0.00961 -0.01047 1.86279 A7 1.99564 0.00087 0.00039 0.00240 0.00279 1.99844 A8 2.11153 0.00218 0.00361 0.00555 0.00916 2.12069 A9 2.17601 -0.00305 -0.00401 -0.00795 -0.01195 2.16406 A10 2.03624 -0.00181 -0.00653 0.00759 0.00094 2.03718 A11 1.87080 0.00102 0.00083 0.01026 0.01103 1.88182 A12 1.87080 0.00102 0.00083 0.01026 0.01103 1.88182 A13 1.90064 0.00107 0.00173 0.00555 0.00717 1.90781 A14 1.90064 0.00107 0.00173 0.00555 0.00717 1.90781 A15 1.87900 -0.00254 0.00216 -0.04429 -0.04212 1.83688 A16 1.91576 0.00129 -0.00018 0.00945 0.00924 1.92500 A17 1.94142 0.00055 0.00020 0.00357 0.00376 1.94518 A18 1.94142 0.00055 0.00020 0.00357 0.00376 1.94518 A19 1.88773 -0.00096 0.00059 -0.00738 -0.00680 1.88093 A20 1.88773 -0.00096 0.00059 -0.00738 -0.00680 1.88093 A21 1.88810 -0.00058 -0.00140 -0.00262 -0.00403 1.88408 A22 2.13798 -0.00036 -0.00171 -0.00040 -0.00211 2.13587 A23 2.10286 0.00117 0.00129 0.00666 0.00795 2.11081 A24 2.04234 -0.00081 0.00042 -0.00626 -0.00584 2.03650 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 -1.03790 0.00036 0.00032 0.00503 0.00536 -1.03254 D4 2.10369 0.00036 0.00032 0.00503 0.00536 2.10906 D5 1.03790 -0.00036 -0.00032 -0.00503 -0.00536 1.03254 D6 -2.10369 -0.00036 -0.00032 -0.00503 -0.00536 -2.10906 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -1.00657 0.00097 -0.00164 0.02057 0.01898 -0.98760 D9 1.00657 -0.00097 0.00164 -0.02057 -0.01898 0.98760 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13502 0.00097 -0.00164 0.02057 0.01898 2.15400 D12 -2.13502 -0.00097 0.00164 -0.02057 -0.01898 -2.15400 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -1.05306 -0.00001 0.00075 -0.00077 -0.00002 -1.05307 D19 1.05306 0.00001 -0.00075 0.00077 0.00002 1.05307 D20 1.02221 -0.00092 0.00220 -0.02338 -0.02119 1.00102 D21 3.11074 -0.00093 0.00295 -0.02416 -0.02120 3.08954 D22 -1.06633 -0.00092 0.00145 -0.02261 -0.02117 -1.08750 D23 -1.02221 0.00092 -0.00220 0.02338 0.02119 -1.00102 D24 1.06633 0.00092 -0.00145 0.02261 0.02117 1.08750 D25 -3.11074 0.00093 -0.00295 0.02416 0.02120 -3.08954 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.043299 0.001800 NO RMS Displacement 0.012277 0.001200 NO Predicted change in Energy=-2.828594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051418 -0.000000 0.058589 2 6 0 -0.084185 -0.000000 1.560791 3 6 0 1.229764 0.000000 2.309040 4 6 0 1.151386 -0.000000 3.836155 5 1 0 2.154808 0.000000 4.266901 6 1 0 0.628509 0.883283 4.209240 7 1 0 0.628509 -0.883283 4.209240 8 1 0 1.805872 -0.871389 1.975533 9 1 0 1.805872 0.871389 1.975533 10 6 0 -1.277652 -0.000000 2.151901 11 1 0 -1.391312 -0.000000 3.228295 12 1 0 -2.189560 -0.000000 1.566224 13 1 0 -0.921842 -0.000000 -0.433486 14 1 0 0.608836 0.878518 -0.282086 15 1 0 0.608836 -0.878518 -0.282086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508310 0.000000 3 C 2.540282 1.512064 0.000000 4 C 3.934455 2.589193 1.529125 0.000000 5 H 4.704693 3.512281 2.165392 1.091970 0.000000 6 H 4.282655 2.881390 2.180013 1.092145 1.764398 7 H 4.282655 2.881390 2.180013 1.092145 1.764398 8 H 2.740822 2.122180 1.096562 2.156290 2.476174 9 H 2.740822 2.122180 1.096562 2.156290 2.476174 10 C 2.479594 1.331831 2.512335 2.955831 4.031750 11 H 3.482601 2.118762 2.777601 2.614347 3.695087 12 H 2.700916 2.105381 3.499078 4.039121 5.115387 13 H 1.090583 2.163056 3.485808 4.746379 5.617776 14 H 1.094791 2.155984 2.805580 4.245711 4.884168 15 H 1.094791 2.155984 2.805580 4.245711 4.884168 6 7 8 9 10 6 H 0.000000 7 H 1.766565 0.000000 8 H 3.074818 2.525030 0.000000 9 H 2.525030 3.074818 1.742778 0.000000 10 C 2.940457 2.940457 3.209135 3.209135 0.000000 11 H 2.412907 2.412907 3.542700 3.542700 1.082378 12 H 3.963235 3.963235 4.109784 4.109784 1.083786 13 H 4.973800 4.973800 3.742074 3.742074 2.609757 14 H 4.491372 4.824556 3.097081 2.555345 3.202331 15 H 4.824556 4.491372 2.555345 3.097081 3.202331 11 12 13 14 15 11 H 0.000000 12 H 1.843822 0.000000 13 H 3.691754 2.367689 0.000000 14 H 4.134630 3.466852 1.771353 0.000000 15 H 4.134630 3.466852 1.771353 1.757036 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026103 1.658517 0.000000 2 6 0 0.000000 0.553025 0.000000 3 6 0 -0.581834 -0.842614 -0.000000 4 6 0 0.414233 -2.002818 -0.000000 5 1 0 -0.116136 -2.957336 -0.000000 6 1 0 1.056094 -1.978158 -0.883283 7 1 0 1.056094 -1.978158 0.883283 8 1 0 -1.241600 -0.931145 0.871389 9 1 0 -1.241600 -0.931145 -0.871389 10 6 0 1.305738 0.815366 0.000000 11 1 0 2.054035 0.033321 0.000000 12 1 0 1.668944 1.836480 0.000000 13 1 0 -0.557108 2.643106 0.000000 14 1 0 -1.675465 1.587089 -0.878518 15 1 0 -1.675465 1.587089 0.878518 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6052565 3.5228125 2.6203021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.4432245990 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.56D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672876/Gau-30216.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 0.002341 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.603053650 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0051 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 -0.000511946 -0.000000000 0.001200576 2 6 0.000176821 0.000000000 -0.001021501 3 6 -0.002241452 -0.000000000 0.002155417 4 6 0.000305782 0.000000000 -0.001438578 5 1 0.000001387 -0.000000000 0.000186223 6 1 0.000013696 0.000036549 0.000155053 7 1 0.000013696 -0.000036549 0.000155053 8 1 0.000762314 -0.000087303 -0.000387887 9 1 0.000762314 0.000087303 -0.000387887 10 6 0.000760464 0.000000000 -0.000059069 11 1 -0.000165167 -0.000000000 -0.000046271 12 1 -0.000226682 -0.000000000 0.000135691 13 1 0.000093815 0.000000000 -0.000167913 14 1 0.000127479 0.000078166 -0.000239453 15 1 0.000127479 -0.000078166 -0.000239453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241452 RMS 0.000615589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959966 RMS 0.000246109 Search for a local minimum. Step number 4 out of a maximum of 73 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 4 DE= -3.34D-04 DEPred=-2.83D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 6.0894D-01 2.6089D-01 Trust test= 1.18D+00 RLast= 8.70D-02 DXMaxT set to 3.62D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01095 0.03293 Eigenvalues --- 0.03293 0.03464 0.04379 0.05328 0.05495 Eigenvalues --- 0.06811 0.06984 0.10027 0.13236 0.14185 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16329 0.22312 0.24384 0.25846 Eigenvalues --- 0.26539 0.28624 0.32807 0.34576 0.34779 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34916 0.36239 0.63440 RFO step: Lambda=-1.16820906D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.20549. Iteration 1 RMS(Cart)= 0.00176066 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 ClnCor: largest displacement from symmetrization is 3.10D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85029 -0.00057 -0.00211 -0.00092 -0.00303 2.84726 R2 2.06090 -0.00001 0.00034 -0.00031 0.00004 2.06094 R3 2.06886 0.00020 0.00027 0.00053 0.00079 2.06965 R4 2.06886 0.00020 0.00027 0.00053 0.00079 2.06965 R5 2.85739 -0.00011 -0.00214 0.00072 -0.00142 2.85597 R6 2.51680 -0.00032 -0.00065 0.00020 -0.00045 2.51635 R7 2.88963 -0.00096 -0.00140 -0.00306 -0.00446 2.88517 R8 2.07220 0.00059 0.00033 0.00182 0.00216 2.07436 R9 2.07220 0.00059 0.00033 0.00182 0.00216 2.07436 R10 2.06352 0.00008 0.00009 0.00020 0.00029 2.06381 R11 2.06386 0.00008 0.00033 0.00003 0.00036 2.06421 R12 2.06386 0.00008 0.00033 0.00003 0.00036 2.06421 R13 2.04540 -0.00003 0.00028 -0.00034 -0.00005 2.04535 R14 2.04806 0.00012 -0.00003 0.00036 0.00033 2.04839 A1 1.94888 0.00020 0.00287 -0.00058 0.00228 1.95116 A2 1.93445 0.00018 0.00037 0.00107 0.00143 1.93588 A3 1.93445 0.00018 0.00037 0.00107 0.00143 1.93588 A4 1.89017 -0.00018 -0.00085 -0.00061 -0.00147 1.88870 A5 1.89017 -0.00018 -0.00085 -0.00061 -0.00147 1.88870 A6 1.86279 -0.00023 -0.00215 -0.00039 -0.00254 1.86025 A7 1.99844 0.00040 0.00057 0.00097 0.00154 1.99998 A8 2.12069 0.00012 0.00188 -0.00065 0.00123 2.12192 A9 2.16406 -0.00051 -0.00246 -0.00032 -0.00277 2.16128 A10 2.03718 0.00041 0.00019 0.00391 0.00408 2.04126 A11 1.88182 -0.00005 0.00227 -0.00088 0.00136 1.88319 A12 1.88182 -0.00005 0.00227 -0.00088 0.00136 1.88319 A13 1.90781 -0.00003 0.00147 -0.00079 0.00066 1.90847 A14 1.90781 -0.00003 0.00147 -0.00079 0.00066 1.90847 A15 1.83688 -0.00033 -0.00866 -0.00104 -0.00969 1.82720 A16 1.92500 0.00017 0.00190 -0.00037 0.00153 1.92653 A17 1.94518 0.00013 0.00077 0.00050 0.00127 1.94645 A18 1.94518 0.00013 0.00077 0.00050 0.00127 1.94645 A19 1.88093 -0.00017 -0.00140 -0.00023 -0.00163 1.87930 A20 1.88093 -0.00017 -0.00140 -0.00023 -0.00163 1.87930 A21 1.88408 -0.00012 -0.00083 -0.00021 -0.00104 1.88304 A22 2.13587 0.00007 -0.00043 0.00091 0.00048 2.13635 A23 2.11081 0.00021 0.00163 0.00033 0.00197 2.11278 A24 2.03650 -0.00028 -0.00120 -0.00124 -0.00244 2.03406 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 -1.03254 0.00003 0.00110 -0.00044 0.00067 -1.03187 D4 2.10906 0.00003 0.00110 -0.00044 0.00067 2.10972 D5 1.03254 -0.00003 -0.00110 0.00044 -0.00067 1.03187 D6 -2.10906 -0.00003 -0.00110 0.00044 -0.00067 -2.10972 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.98760 0.00022 0.00390 0.00103 0.00494 -0.98265 D9 0.98760 -0.00022 -0.00390 -0.00103 -0.00494 0.98265 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.15400 0.00022 0.00390 0.00103 0.00494 2.15894 D12 -2.15400 -0.00022 -0.00390 -0.00103 -0.00494 -2.15894 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05307 -0.00001 -0.00000 -0.00021 -0.00021 -1.05328 D19 1.05307 0.00001 0.00000 0.00021 0.00021 1.05328 D20 1.00102 -0.00021 -0.00435 -0.00105 -0.00541 0.99561 D21 3.08954 -0.00022 -0.00436 -0.00126 -0.00562 3.08392 D22 -1.08750 -0.00020 -0.00435 -0.00085 -0.00520 -1.09270 D23 -1.00102 0.00021 0.00435 0.00105 0.00541 -0.99561 D24 1.08750 0.00020 0.00435 0.00085 0.00520 1.09270 D25 -3.08954 0.00022 0.00436 0.00126 0.00562 -3.08392 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-1.596082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051258 -0.000000 0.059297 2 6 0 -0.085131 -0.000000 1.559816 3 6 0 1.226547 0.000000 2.310533 4 6 0 1.151211 -0.000000 3.835439 5 1 0 2.154941 0.000000 4.265856 6 1 0 0.629331 0.883100 4.210899 7 1 0 0.629331 -0.883100 4.210899 8 1 0 1.807224 -0.869058 1.975119 9 1 0 1.807224 0.869058 1.975119 10 6 0 -1.278026 -0.000000 2.151548 11 1 0 -1.391540 -0.000000 3.227929 12 1 0 -2.191584 -0.000000 1.568129 13 1 0 -0.920590 -0.000000 -0.435606 14 1 0 0.609532 0.878025 -0.282595 15 1 0 0.609532 -0.878025 -0.282595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506705 0.000000 3 C 2.539561 1.511315 0.000000 4 C 3.933084 2.589788 1.526767 0.000000 5 H 4.703257 3.512916 2.164534 1.092123 0.000000 6 H 4.283671 2.884192 2.178973 1.092334 1.763625 7 H 4.283671 2.884192 2.178973 1.092334 1.763625 8 H 2.740266 2.123381 1.097702 2.155552 2.474600 9 H 2.740266 2.123381 1.097702 2.155552 2.474600 10 C 2.478812 1.331595 2.509613 2.955788 4.031818 11 H 3.481651 2.118799 2.774165 2.614316 3.695243 12 H 2.703131 2.106470 3.497826 4.039180 5.115663 13 H 1.090604 2.163261 3.485896 4.747019 5.618063 14 H 1.095211 2.155913 2.806412 4.245298 4.883403 15 H 1.095211 2.155913 2.806412 4.245298 4.883403 6 7 8 9 10 6 H 0.000000 7 H 1.766201 0.000000 8 H 3.075094 2.527121 0.000000 9 H 2.527121 3.075094 1.738117 0.000000 10 C 2.942584 2.942584 3.210165 3.210165 0.000000 11 H 2.414542 2.414542 3.543570 3.543570 1.082350 12 H 3.965055 3.965055 4.112344 4.112344 1.083959 13 H 4.977161 4.977161 3.742704 3.742704 2.611728 14 H 4.493541 4.826328 3.095810 2.555743 3.202945 15 H 4.826328 4.493541 2.555743 3.095810 3.202945 11 12 13 14 15 11 H 0.000000 12 H 1.842555 0.000000 13 H 3.693681 2.372842 0.000000 14 H 4.135093 3.470210 1.770766 0.000000 15 H 4.135093 3.470210 1.770766 1.756049 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025012 1.658331 0.000000 2 6 0 0.000000 0.554018 0.000000 3 6 0 -0.579390 -0.841826 -0.000000 4 6 0 0.412203 -2.002756 -0.000000 5 1 0 -0.119200 -2.956875 -0.000000 6 1 0 1.054741 -1.980981 -0.883100 7 1 0 1.054741 -1.980981 0.883100 8 1 0 -1.243992 -0.931233 0.869058 9 1 0 -1.243992 -0.931233 -0.869058 10 6 0 1.305827 0.814710 0.000000 11 1 0 2.053518 0.032124 0.000000 12 1 0 1.672351 1.834822 0.000000 13 1 0 -0.558255 2.644006 0.000000 14 1 0 -1.675841 1.587745 -0.878025 15 1 0 -1.675841 1.587745 0.878025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6126466 3.5236042 2.6211376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.4825776257 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.55D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672876/Gau-30216.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000264 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.603070130 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0051 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 -0.000032769 -0.000000000 -0.000017738 2 6 0.000063966 0.000000000 -0.000184921 3 6 -0.000028559 -0.000000000 0.000344734 4 6 -0.000008334 0.000000000 -0.000147682 5 1 0.000004683 0.000000000 -0.000012447 6 1 -0.000012826 -0.000003043 0.000044705 7 1 -0.000012826 0.000003043 0.000044705 8 1 0.000014012 -0.000073050 -0.000053894 9 1 0.000014012 0.000073050 -0.000053894 10 6 0.000061994 0.000000000 0.000018744 11 1 -0.000016878 -0.000000000 0.000011017 12 1 -0.000033772 -0.000000000 -0.000003481 13 1 -0.000010468 -0.000000000 0.000030600 14 1 -0.000001117 0.000002739 -0.000010224 15 1 -0.000001117 -0.000002739 -0.000010224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344734 RMS 0.000068254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185075 RMS 0.000040498 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-05 DEPred=-1.60D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 6.0894D-01 6.6164D-02 Trust test= 1.03D+00 RLast= 2.21D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01093 0.03293 Eigenvalues --- 0.03293 0.03420 0.04469 0.05318 0.05481 Eigenvalues --- 0.06786 0.06992 0.10047 0.13272 0.13947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16028 Eigenvalues --- 0.16047 0.16400 0.22257 0.24306 0.25743 Eigenvalues --- 0.26444 0.28572 0.32472 0.34354 0.34772 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34874 0.35796 0.63637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.96688185D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02312 -0.02312 Iteration 1 RMS(Cart)= 0.00043337 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 0.00000 -0.00007 0.00003 -0.00004 2.84722 R2 2.06094 -0.00000 0.00000 -0.00001 -0.00001 2.06093 R3 2.06965 0.00000 0.00002 0.00000 0.00002 2.06967 R4 2.06965 0.00000 0.00002 0.00000 0.00002 2.06967 R5 2.85597 0.00006 -0.00003 0.00019 0.00016 2.85613 R6 2.51635 0.00000 -0.00001 -0.00000 -0.00001 2.51634 R7 2.88517 -0.00007 -0.00010 -0.00021 -0.00032 2.88485 R8 2.07436 0.00008 0.00005 0.00022 0.00027 2.07462 R9 2.07436 0.00008 0.00005 0.00022 0.00027 2.07462 R10 2.06381 0.00000 0.00001 -0.00000 0.00000 2.06382 R11 2.06421 0.00002 0.00001 0.00005 0.00006 2.06428 R12 2.06421 0.00002 0.00001 0.00005 0.00006 2.06428 R13 2.04535 0.00001 -0.00000 0.00005 0.00005 2.04539 R14 2.04839 0.00003 0.00001 0.00008 0.00009 2.04848 A1 1.95116 -0.00006 0.00005 -0.00043 -0.00037 1.95079 A2 1.93588 0.00002 0.00003 0.00016 0.00019 1.93607 A3 1.93588 0.00002 0.00003 0.00016 0.00019 1.93607 A4 1.88870 0.00001 -0.00003 0.00003 -0.00001 1.88869 A5 1.88870 0.00001 -0.00003 0.00003 -0.00001 1.88869 A6 1.86025 -0.00001 -0.00006 0.00008 0.00002 1.86027 A7 1.99998 0.00019 0.00004 0.00074 0.00078 2.00076 A8 2.12192 -0.00005 0.00003 -0.00020 -0.00017 2.12175 A9 2.16128 -0.00013 -0.00006 -0.00054 -0.00061 2.16068 A10 2.04126 0.00005 0.00009 0.00018 0.00028 2.04154 A11 1.88319 -0.00005 0.00003 -0.00038 -0.00034 1.88284 A12 1.88319 -0.00005 0.00003 -0.00038 -0.00034 1.88284 A13 1.90847 0.00001 0.00002 0.00023 0.00024 1.90871 A14 1.90847 0.00001 0.00002 0.00023 0.00024 1.90871 A15 1.82720 0.00001 -0.00022 0.00010 -0.00012 1.82707 A16 1.92653 -0.00004 0.00004 -0.00031 -0.00028 1.92626 A17 1.94645 0.00005 0.00003 0.00036 0.00039 1.94684 A18 1.94645 0.00005 0.00003 0.00036 0.00039 1.94684 A19 1.87930 -0.00001 -0.00004 -0.00009 -0.00013 1.87917 A20 1.87930 -0.00001 -0.00004 -0.00009 -0.00013 1.87917 A21 1.88304 -0.00005 -0.00002 -0.00025 -0.00027 1.88277 A22 2.13635 0.00001 0.00001 0.00006 0.00007 2.13641 A23 2.11278 0.00001 0.00005 0.00007 0.00011 2.11289 A24 2.03406 -0.00002 -0.00006 -0.00012 -0.00018 2.03388 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 -1.03187 -0.00001 0.00002 -0.00015 -0.00013 -1.03200 D4 2.10972 -0.00001 0.00002 -0.00015 -0.00013 2.10959 D5 1.03187 0.00001 -0.00002 0.00015 0.00013 1.03200 D6 -2.10972 0.00001 -0.00002 0.00015 0.00013 -2.10959 D7 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 -0.98265 0.00002 0.00011 0.00012 0.00024 -0.98242 D9 0.98265 -0.00002 -0.00011 -0.00012 -0.00024 0.98242 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.15894 0.00002 0.00011 0.00012 0.00024 2.15918 D12 -2.15894 -0.00002 -0.00011 -0.00012 -0.00024 -2.15918 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.05328 -0.00000 -0.00000 -0.00009 -0.00010 -1.05338 D19 1.05328 0.00000 0.00000 0.00009 0.00010 1.05338 D20 0.99561 0.00001 -0.00013 0.00018 0.00006 0.99567 D21 3.08392 0.00001 -0.00013 0.00009 -0.00004 3.08388 D22 -1.09270 0.00002 -0.00012 0.00027 0.00015 -1.09255 D23 -0.99561 -0.00001 0.00013 -0.00018 -0.00006 -0.99567 D24 1.09270 -0.00002 0.00012 -0.00027 -0.00015 1.09255 D25 -3.08392 -0.00001 0.00013 -0.00009 0.00004 -3.08388 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001336 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-2.483403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5113 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.3316 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5268 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0977 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0977 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0824 -DE/DX = 0.0 ! ! R14 R(10,12) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.7934 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 110.9179 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9179 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.2146 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.2146 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5904 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 121.5772 -DE/DX = -0.0001 ! ! A9 A(3,2,10) 123.8325 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 116.9556 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 107.8987 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.8987 -DE/DX = 0.0 ! ! A13 A(4,3,8) 109.3471 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.3471 -DE/DX = 0.0 ! ! A15 A(8,3,9) 104.6906 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3822 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5232 -DE/DX = 0.0001 ! ! A18 A(3,4,7) 111.5232 -DE/DX = 0.0001 ! ! A19 A(5,4,6) 107.6759 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6759 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.89 -DE/DX = -0.0001 ! ! A22 A(2,10,11) 122.4037 -DE/DX = 0.0 ! ! A23 A(2,10,12) 121.0532 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.5431 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1218 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 120.8782 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1218 -DE/DX = 0.0 ! ! D6 D(15,1,2,10) -120.8782 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -56.302 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 56.302 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 123.698 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -123.698 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.3487 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 60.3487 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 57.0442 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 176.6956 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -62.6071 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -57.0442 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 62.6071 -DE/DX = 0.0 ! ! D25 D(9,3,4,7) -176.6956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051258 -0.000000 0.059297 2 6 0 -0.085131 -0.000000 1.559816 3 6 0 1.226547 0.000000 2.310533 4 6 0 1.151211 -0.000000 3.835439 5 1 0 2.154941 0.000000 4.265856 6 1 0 0.629331 0.883100 4.210899 7 1 0 0.629331 -0.883100 4.210899 8 1 0 1.807224 -0.869058 1.975119 9 1 0 1.807224 0.869058 1.975119 10 6 0 -1.278026 -0.000000 2.151548 11 1 0 -1.391540 -0.000000 3.227929 12 1 0 -2.191584 -0.000000 1.568129 13 1 0 -0.920590 -0.000000 -0.435606 14 1 0 0.609532 0.878025 -0.282595 15 1 0 0.609532 -0.878025 -0.282595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506705 0.000000 3 C 2.539561 1.511315 0.000000 4 C 3.933084 2.589788 1.526767 0.000000 5 H 4.703257 3.512916 2.164534 1.092123 0.000000 6 H 4.283671 2.884192 2.178973 1.092334 1.763625 7 H 4.283671 2.884192 2.178973 1.092334 1.763625 8 H 2.740266 2.123381 1.097702 2.155552 2.474600 9 H 2.740266 2.123381 1.097702 2.155552 2.474600 10 C 2.478812 1.331595 2.509613 2.955788 4.031818 11 H 3.481651 2.118799 2.774165 2.614316 3.695243 12 H 2.703131 2.106470 3.497826 4.039180 5.115663 13 H 1.090604 2.163261 3.485896 4.747019 5.618063 14 H 1.095211 2.155913 2.806412 4.245298 4.883403 15 H 1.095211 2.155913 2.806412 4.245298 4.883403 6 7 8 9 10 6 H 0.000000 7 H 1.766201 0.000000 8 H 3.075094 2.527121 0.000000 9 H 2.527121 3.075094 1.738117 0.000000 10 C 2.942584 2.942584 3.210165 3.210165 0.000000 11 H 2.414542 2.414542 3.543570 3.543570 1.082350 12 H 3.965055 3.965055 4.112344 4.112344 1.083959 13 H 4.977161 4.977161 3.742704 3.742704 2.611728 14 H 4.493541 4.826328 3.095810 2.555743 3.202945 15 H 4.826328 4.493541 2.555743 3.095810 3.202945 11 12 13 14 15 11 H 0.000000 12 H 1.842555 0.000000 13 H 3.693681 2.372842 0.000000 14 H 4.135093 3.470210 1.770766 0.000000 15 H 4.135093 3.470210 1.770766 1.756049 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025012 1.658331 -0.000000 2 6 0 0.000000 0.554018 -0.000000 3 6 0 -0.579390 -0.841826 -0.000000 4 6 0 0.412203 -2.002756 0.000000 5 1 0 -0.119200 -2.956875 -0.000000 6 1 0 1.054741 -1.980981 -0.883100 7 1 0 1.054741 -1.980981 0.883100 8 1 0 -1.243992 -0.931233 0.869058 9 1 0 -1.243992 -0.931233 -0.869058 10 6 0 1.305827 0.814710 0.000000 11 1 0 2.053518 0.032124 0.000000 12 1 0 1.672351 1.834822 0.000000 13 1 0 -0.558255 2.644006 -0.000000 14 1 0 -1.675841 1.587745 -0.878025 15 1 0 -1.675841 1.587745 0.878025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6126466 3.5236042 2.6211376 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17847 -10.17186 -10.16346 -10.15903 -10.15070 Alpha occ. eigenvalues -- -0.81730 -0.74055 -0.68491 -0.63324 -0.51990 Alpha occ. eigenvalues -- -0.46797 -0.45611 -0.43530 -0.40961 -0.39742 Alpha occ. eigenvalues -- -0.37110 -0.35105 -0.35103 -0.33288 -0.25094 Alpha virt. eigenvalues -- 0.00376 0.00463 0.01990 0.02786 0.04504 Alpha virt. eigenvalues -- 0.05218 0.05304 0.06340 0.06821 0.08021 Alpha virt. eigenvalues -- 0.08489 0.09248 0.10835 0.11139 0.12716 Alpha virt. eigenvalues -- 0.13365 0.14274 0.15053 0.16301 0.16375 Alpha virt. eigenvalues -- 0.18181 0.18555 0.20087 0.20628 0.21542 Alpha virt. eigenvalues -- 0.21742 0.22159 0.22881 0.24472 0.25810 Alpha virt. eigenvalues -- 0.26326 0.28234 0.29473 0.32497 0.37264 Alpha virt. eigenvalues -- 0.38825 0.42878 0.42997 0.45189 0.46982 Alpha virt. eigenvalues -- 0.48490 0.49677 0.50602 0.52975 0.55053 Alpha virt. eigenvalues -- 0.55843 0.56166 0.58132 0.59281 0.60252 Alpha virt. eigenvalues -- 0.60592 0.61180 0.63956 0.64754 0.66488 Alpha virt. eigenvalues -- 0.67671 0.67982 0.68849 0.68966 0.72236 Alpha virt. eigenvalues -- 0.73589 0.75964 0.76098 0.80006 0.82464 Alpha virt. eigenvalues -- 0.84773 0.89348 0.91476 0.92659 0.93355 Alpha virt. eigenvalues -- 1.01445 1.02563 1.04984 1.09408 1.09530 Alpha virt. eigenvalues -- 1.12003 1.17791 1.19126 1.19602 1.22504 Alpha virt. eigenvalues -- 1.26265 1.27125 1.30419 1.33984 1.34428 Alpha virt. eigenvalues -- 1.36114 1.42281 1.46714 1.47212 1.49868 Alpha virt. eigenvalues -- 1.60261 1.67128 1.68658 1.71652 1.74738 Alpha virt. eigenvalues -- 1.76586 1.78263 1.85160 1.88319 1.89078 Alpha virt. eigenvalues -- 1.96720 2.00000 2.04757 2.12205 2.16351 Alpha virt. eigenvalues -- 2.17775 2.17862 2.18012 2.26832 2.30592 Alpha virt. eigenvalues -- 2.32887 2.35144 2.36311 2.36828 2.37965 Alpha virt. eigenvalues -- 2.39853 2.44737 2.46101 2.48251 2.52711 Alpha virt. eigenvalues -- 2.63455 2.64617 2.70461 2.71635 2.76408 Alpha virt. eigenvalues -- 2.80253 2.82463 2.83789 2.85230 2.88201 Alpha virt. eigenvalues -- 2.93832 2.96608 3.01734 3.14646 3.15190 Alpha virt. eigenvalues -- 3.18807 3.20639 3.23338 3.24500 3.24541 Alpha virt. eigenvalues -- 3.31497 3.32661 3.37719 3.38913 3.43772 Alpha virt. eigenvalues -- 3.46562 3.47792 3.53222 3.53448 3.57211 Alpha virt. eigenvalues -- 3.57848 3.60136 3.63207 3.65253 3.67201 Alpha virt. eigenvalues -- 3.75824 3.79109 3.85740 3.94605 3.99278 Alpha virt. eigenvalues -- 4.10084 4.19933 4.22070 4.23685 4.25499 Alpha virt. eigenvalues -- 4.25573 4.32967 4.47110 4.64567 4.92515 Alpha virt. eigenvalues -- 23.75641 23.94552 23.98671 24.13918 24.20461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248208 0.193550 -0.079414 -0.062741 0.000705 0.000893 2 C 0.193550 4.655665 0.191282 0.073909 0.017711 -0.006051 3 C -0.079414 0.191282 5.371630 0.029045 -0.026215 -0.061693 4 C -0.062741 0.073909 0.029045 5.258236 0.384924 0.439213 5 H 0.000705 0.017711 -0.026215 0.384924 0.573813 -0.028267 6 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 0.569381 7 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 -0.037403 8 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 0.008753 9 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 -0.007961 10 C -0.026845 0.550151 0.052231 -0.056026 0.000432 0.002162 11 H 0.014331 -0.022329 -0.029535 0.005506 0.000167 -0.000790 12 H -0.022296 -0.016409 0.017271 0.002243 -0.000001 -0.000017 13 H 0.420382 -0.051043 0.019283 -0.000306 0.000015 -0.000008 14 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 -0.000001 15 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 0.000027 7 8 9 10 11 12 1 C 0.000893 -0.008932 -0.008932 -0.026845 0.014331 -0.022296 2 C -0.006051 -0.058805 -0.058805 0.550151 -0.022329 -0.016409 3 C -0.061693 0.413565 0.413565 0.052231 -0.029535 0.017271 4 C 0.439213 -0.032768 -0.032768 -0.056026 0.005506 0.002243 5 H -0.028267 -0.005732 -0.005732 0.000432 0.000167 -0.000001 6 H -0.037403 0.008753 -0.007961 0.002162 -0.000790 -0.000017 7 H 0.569381 -0.007961 0.008753 0.002162 -0.000790 -0.000017 8 H -0.007961 0.623754 -0.050480 0.006053 0.000137 -0.000316 9 H 0.008753 -0.050480 0.623754 0.006053 0.000137 -0.000316 10 C 0.002162 0.006053 0.006053 5.255918 0.400144 0.384052 11 H -0.000790 0.000137 0.000137 0.400144 0.587310 -0.041412 12 H -0.000017 -0.000316 -0.000316 0.384052 -0.041412 0.589928 13 H -0.000008 -0.000088 -0.000088 -0.018355 0.000202 0.004214 14 H 0.000027 -0.001138 0.004988 0.005990 -0.000425 0.000429 15 H -0.000001 0.004988 -0.001138 0.005990 -0.000425 0.000429 13 14 15 1 C 0.420382 0.402178 0.402178 2 C -0.051043 -0.034146 -0.034146 3 C 0.019283 -0.018275 -0.018275 4 C -0.000306 0.000638 0.000638 5 H 0.000015 -0.000017 -0.000017 6 H -0.000008 -0.000001 0.000027 7 H -0.000008 0.000027 -0.000001 8 H -0.000088 -0.001138 0.004988 9 H -0.000088 0.004988 -0.001138 10 C -0.018355 0.005990 0.005990 11 H 0.000202 -0.000425 -0.000425 12 H 0.004214 0.000429 0.000429 13 H 0.568814 -0.027217 -0.027217 14 H -0.027217 0.588917 -0.042512 15 H -0.027217 -0.042512 0.588917 Mulliken charges: 1 1 C -0.474158 2 C 0.605516 3 C -0.212773 4 C -0.448955 5 H 0.116481 6 H 0.121763 7 H 0.121763 8 H 0.108972 9 H 0.108972 10 C -0.570114 11 H 0.087771 12 H 0.082217 13 H 0.111419 14 H 0.120564 15 H 0.120564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121611 2 C 0.605516 3 C 0.005170 4 C -0.088949 10 C -0.400126 Electronic spatial extent (au): = 528.3312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5836 Y= -0.1882 Z= -0.0000 Tot= 0.6132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3619 YY= -33.0532 ZZ= -35.0362 XY= -0.0784 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4552 YY= 0.7639 ZZ= -1.2191 XY= -0.0784 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5203 YYY= 2.4969 ZZZ= -0.0000 XYY= 0.0526 XXY= -0.3483 XXZ= -0.0000 XZZ= -2.9751 YZZ= -1.8437 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.9241 YYYY= -456.7986 ZZZZ= -62.1747 XXXY= 27.5420 XXXZ= -0.0000 YYYX= 37.2274 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -115.5204 XXZZ= -47.9092 YYZZ= -89.9441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.2774 N-N= 1.754825776257D+02 E-N=-8.057122056728D+02 KE= 1.956148941075D+02 Symmetry A' KE= 1.875513451083D+02 Symmetry A" KE= 8.063548999162D+00 B after Tr= 0.043613 -0.000000 -0.011298 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 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,3,B8,4,A7,5,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50670466 B2=1.51131523 B3=1.52676664 B4=1.09212287 B5=1.09233449 B6=1.09233449 B7=1.09770248 B8=1.09770248 B9=1.3315952 B10=1.08235016 B11=1.08395892 B12=1.09060393 B13=1.09521118 B14=1.09521118 A1=114.59037631 A2=116.9556324 A3=110.38216451 A4=111.52320332 A5=111.52320332 A6=109.34705448 A7=109.34705448 A8=121.57715724 A9=122.40368316 A10=121.05321736 A11=111.79338108 A12=110.91793454 A13=110.91793454 D1=180. D2=180. D3=-60.34867034 D4=60.34867034 D5=57.04423608 D6=-57.04423608 D7=180. D8=180. D9=0. D10=180. D11=-59.12176664 D12=59.12176664 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec- 2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H10 UW Bo otcamp 2-methyl-1-butene\\0,1\C,0.0512577737,-0.0000000014,0.059296553 1\C,-0.085130643,-0.0000000063,1.5598155028\C,1.226546758,0.0000000026 ,2.3105325757\C,1.1512107001,-0.0000000019,3.835439409\H,2.1549406494, 0.0000000053,4.2658561397\H,0.6293306993,0.8831002845,4.2108988548\H,0 .6293307138,-0.8831002988,4.2108988503\H,1.8072242317,-0.8690583824,1. 9751194942\H,1.8072242174,0.8690583989,1.9751194986\C,-1.2780257844,-0 .0000000176,2.1515476593\H,-1.3915399213,-0.0000000213,3.2279288195\H, -2.1915844219,-0.0000000237,1.5681288034\H,-0.9205900852,-0.0000000081 ,-0.4356061279\H,0.6095321095,0.8780246742,-0.2825952028\H,0.609532124 ,-0.878024666,-0.2825952072\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1 96.6030701\RMSD=3.245e-09\RMSF=6.825e-05\Dipole=0.2269761,0.,-0.081715 7\Quadrupole=0.367733,-0.9063839,0.5386509,0.,0.0962884,0.\PG=CS [SG(C 5H4),X(H6)]\\@ The archive entry for this job was punched. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 12 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:02:07 2021. 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-13362/672876/Gau-30216.chk" ----------------------------------- C5H10 UW Bootcamp 2-methyl-1-butene ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0512577737,-0.0000000014,0.0592965531 C,0,-0.085130643,-0.0000000063,1.5598155028 C,0,1.226546758,0.0000000026,2.3105325757 C,0,1.1512107001,-0.0000000019,3.835439409 H,0,2.1549406494,0.0000000053,4.2658561397 H,0,0.6293306993,0.8831002845,4.2108988548 H,0,0.6293307138,-0.8831002988,4.2108988503 H,0,1.8072242317,-0.8690583824,1.9751194942 H,0,1.8072242174,0.8690583989,1.9751194986 C,0,-1.2780257844,-0.0000000176,2.1515476593 H,0,-1.3915399213,-0.0000000213,3.2279288195 H,0,-2.1915844219,-0.0000000237,1.5681288034 H,0,-0.9205900852,-0.0000000081,-0.4356061279 H,0,0.6095321095,0.8780246742,-0.2825952028 H,0,0.609532124,-0.878024666,-0.2825952072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5113 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3316 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5268 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0921 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0824 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.7934 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.9179 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9179 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.2146 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.2146 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5844 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5904 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.5772 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 123.8325 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.9556 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 107.8987 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 107.8987 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 109.3471 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.3471 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 104.6906 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.3822 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.5232 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.5232 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.6759 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.6759 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.89 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 122.4037 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 121.0532 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 116.5431 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.1218 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 120.8782 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 59.1218 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,10) -120.8782 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -56.302 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 56.302 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) 123.698 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) -123.698 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,10,11) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,12) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) -60.3487 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) 60.3487 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 57.0442 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) 176.6956 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -62.6071 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -57.0442 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,6) 62.6071 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,7) -176.6956 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 0.051258 -0.000000 0.059297 2 6 0 -0.085131 -0.000000 1.559816 3 6 0 1.226547 0.000000 2.310533 4 6 0 1.151211 -0.000000 3.835439 5 1 0 2.154941 0.000000 4.265856 6 1 0 0.629331 0.883100 4.210899 7 1 0 0.629331 -0.883100 4.210899 8 1 0 1.807224 -0.869058 1.975119 9 1 0 1.807224 0.869058 1.975119 10 6 0 -1.278026 -0.000000 2.151548 11 1 0 -1.391540 -0.000000 3.227929 12 1 0 -2.191584 -0.000000 1.568129 13 1 0 -0.920590 -0.000000 -0.435606 14 1 0 0.609532 0.878025 -0.282595 15 1 0 0.609532 -0.878025 -0.282595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506705 0.000000 3 C 2.539561 1.511315 0.000000 4 C 3.933084 2.589788 1.526767 0.000000 5 H 4.703257 3.512916 2.164534 1.092123 0.000000 6 H 4.283671 2.884192 2.178973 1.092334 1.763625 7 H 4.283671 2.884192 2.178973 1.092334 1.763625 8 H 2.740266 2.123381 1.097702 2.155552 2.474600 9 H 2.740266 2.123381 1.097702 2.155552 2.474600 10 C 2.478812 1.331595 2.509613 2.955788 4.031818 11 H 3.481651 2.118799 2.774165 2.614316 3.695243 12 H 2.703131 2.106470 3.497826 4.039180 5.115663 13 H 1.090604 2.163261 3.485896 4.747019 5.618063 14 H 1.095211 2.155913 2.806412 4.245298 4.883403 15 H 1.095211 2.155913 2.806412 4.245298 4.883403 6 7 8 9 10 6 H 0.000000 7 H 1.766201 0.000000 8 H 3.075094 2.527121 0.000000 9 H 2.527121 3.075094 1.738117 0.000000 10 C 2.942584 2.942584 3.210165 3.210165 0.000000 11 H 2.414542 2.414542 3.543570 3.543570 1.082350 12 H 3.965055 3.965055 4.112344 4.112344 1.083959 13 H 4.977161 4.977161 3.742704 3.742704 2.611728 14 H 4.493541 4.826328 3.095810 2.555743 3.202945 15 H 4.826328 4.493541 2.555743 3.095810 3.202945 11 12 13 14 15 11 H 0.000000 12 H 1.842555 0.000000 13 H 3.693681 2.372842 0.000000 14 H 4.135093 3.470210 1.770766 0.000000 15 H 4.135093 3.470210 1.770766 1.756049 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025012 1.658331 -0.000000 2 6 0 -0.000000 0.554018 -0.000000 3 6 0 -0.579390 -0.841826 0.000000 4 6 0 0.412203 -2.002756 0.000000 5 1 0 -0.119200 -2.956875 0.000000 6 1 0 1.054741 -1.980981 -0.883100 7 1 0 1.054741 -1.980981 0.883100 8 1 0 -1.243992 -0.931233 0.869058 9 1 0 -1.243992 -0.931233 -0.869058 10 6 0 1.305827 0.814710 -0.000000 11 1 0 2.053518 0.032124 0.000000 12 1 0 1.672351 1.834822 -0.000000 13 1 0 -0.558255 2.644006 -0.000000 14 1 0 -1.675841 1.587745 -0.878025 15 1 0 -1.675841 1.587745 0.878025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6126466 3.5236042 2.6211376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.4825776257 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 1.55D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/672876/Gau-30216.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=275669434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.603070130 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.85660625D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=275676088. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 8.97D-15 2.56D-09 XBig12= 6.76D+01 5.78D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.97D-15 2.56D-09 XBig12= 1.05D+01 8.89D-01. 39 vectors produced by pass 2 Test12= 8.97D-15 2.56D-09 XBig12= 1.35D-01 7.15D-02. 39 vectors produced by pass 3 Test12= 8.97D-15 2.56D-09 XBig12= 3.60D-04 3.16D-03. 39 vectors produced by pass 4 Test12= 8.97D-15 2.56D-09 XBig12= 4.92D-07 1.04D-04. 20 vectors produced by pass 5 Test12= 8.97D-15 2.56D-09 XBig12= 6.41D-10 2.89D-06. 4 vectors produced by pass 6 Test12= 8.97D-15 2.56D-09 XBig12= 6.85D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.97D-15 2.56D-09 XBig12= 8.11D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 220 with 39 vectors. Isotropic polarizability for W= 0.000000 62.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17847 -10.17186 -10.16346 -10.15903 -10.15070 Alpha occ. eigenvalues -- -0.81730 -0.74055 -0.68491 -0.63324 -0.51990 Alpha occ. eigenvalues -- -0.46797 -0.45611 -0.43530 -0.40961 -0.39742 Alpha occ. eigenvalues -- -0.37110 -0.35105 -0.35103 -0.33288 -0.25094 Alpha virt. eigenvalues -- 0.00376 0.00463 0.01990 0.02786 0.04504 Alpha virt. eigenvalues -- 0.05218 0.05304 0.06340 0.06821 0.08021 Alpha virt. eigenvalues -- 0.08489 0.09248 0.10835 0.11139 0.12716 Alpha virt. eigenvalues -- 0.13365 0.14274 0.15053 0.16301 0.16375 Alpha virt. eigenvalues -- 0.18181 0.18555 0.20087 0.20628 0.21542 Alpha virt. eigenvalues -- 0.21742 0.22159 0.22881 0.24472 0.25810 Alpha virt. eigenvalues -- 0.26326 0.28234 0.29473 0.32497 0.37264 Alpha virt. eigenvalues -- 0.38825 0.42878 0.42997 0.45189 0.46982 Alpha virt. eigenvalues -- 0.48490 0.49677 0.50602 0.52975 0.55053 Alpha virt. eigenvalues -- 0.55843 0.56166 0.58132 0.59281 0.60252 Alpha virt. eigenvalues -- 0.60592 0.61180 0.63956 0.64754 0.66488 Alpha virt. eigenvalues -- 0.67671 0.67981 0.68849 0.68966 0.72236 Alpha virt. eigenvalues -- 0.73589 0.75964 0.76098 0.80006 0.82464 Alpha virt. eigenvalues -- 0.84773 0.89348 0.91476 0.92659 0.93355 Alpha virt. eigenvalues -- 1.01445 1.02563 1.04984 1.09408 1.09530 Alpha virt. eigenvalues -- 1.12003 1.17791 1.19126 1.19602 1.22504 Alpha virt. eigenvalues -- 1.26265 1.27125 1.30419 1.33984 1.34428 Alpha virt. eigenvalues -- 1.36114 1.42281 1.46714 1.47212 1.49868 Alpha virt. eigenvalues -- 1.60261 1.67128 1.68658 1.71652 1.74738 Alpha virt. eigenvalues -- 1.76586 1.78263 1.85160 1.88319 1.89078 Alpha virt. eigenvalues -- 1.96720 2.00000 2.04757 2.12205 2.16351 Alpha virt. eigenvalues -- 2.17775 2.17862 2.18012 2.26832 2.30592 Alpha virt. eigenvalues -- 2.32887 2.35144 2.36311 2.36828 2.37965 Alpha virt. eigenvalues -- 2.39853 2.44737 2.46101 2.48251 2.52711 Alpha virt. eigenvalues -- 2.63455 2.64617 2.70461 2.71635 2.76408 Alpha virt. eigenvalues -- 2.80253 2.82463 2.83789 2.85230 2.88201 Alpha virt. eigenvalues -- 2.93832 2.96608 3.01734 3.14646 3.15190 Alpha virt. eigenvalues -- 3.18807 3.20639 3.23338 3.24500 3.24541 Alpha virt. eigenvalues -- 3.31497 3.32661 3.37719 3.38913 3.43772 Alpha virt. eigenvalues -- 3.46562 3.47792 3.53222 3.53448 3.57211 Alpha virt. eigenvalues -- 3.57848 3.60136 3.63207 3.65253 3.67201 Alpha virt. eigenvalues -- 3.75824 3.79109 3.85740 3.94605 3.99278 Alpha virt. eigenvalues -- 4.10084 4.19933 4.22070 4.23685 4.25499 Alpha virt. eigenvalues -- 4.25573 4.32967 4.47110 4.64567 4.92515 Alpha virt. eigenvalues -- 23.75641 23.94552 23.98671 24.13918 24.20461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248208 0.193550 -0.079414 -0.062741 0.000705 0.000893 2 C 0.193550 4.655665 0.191282 0.073909 0.017711 -0.006051 3 C -0.079414 0.191282 5.371630 0.029045 -0.026215 -0.061693 4 C -0.062741 0.073909 0.029045 5.258237 0.384924 0.439213 5 H 0.000705 0.017711 -0.026215 0.384924 0.573812 -0.028267 6 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 0.569381 7 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 -0.037403 8 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 0.008753 9 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 -0.007961 10 C -0.026845 0.550151 0.052232 -0.056026 0.000432 0.002162 11 H 0.014331 -0.022329 -0.029535 0.005506 0.000167 -0.000790 12 H -0.022296 -0.016409 0.017271 0.002243 -0.000001 -0.000017 13 H 0.420382 -0.051043 0.019283 -0.000306 0.000015 -0.000008 14 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 -0.000001 15 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 0.000027 7 8 9 10 11 12 1 C 0.000893 -0.008932 -0.008932 -0.026845 0.014331 -0.022296 2 C -0.006051 -0.058805 -0.058805 0.550151 -0.022329 -0.016409 3 C -0.061693 0.413565 0.413565 0.052232 -0.029535 0.017271 4 C 0.439213 -0.032768 -0.032768 -0.056026 0.005506 0.002243 5 H -0.028267 -0.005732 -0.005732 0.000432 0.000167 -0.000001 6 H -0.037403 0.008753 -0.007961 0.002162 -0.000790 -0.000017 7 H 0.569381 -0.007961 0.008753 0.002162 -0.000790 -0.000017 8 H -0.007961 0.623753 -0.050480 0.006053 0.000137 -0.000316 9 H 0.008753 -0.050480 0.623753 0.006053 0.000137 -0.000316 10 C 0.002162 0.006053 0.006053 5.255918 0.400144 0.384052 11 H -0.000790 0.000137 0.000137 0.400144 0.587310 -0.041412 12 H -0.000017 -0.000316 -0.000316 0.384052 -0.041412 0.589928 13 H -0.000008 -0.000088 -0.000088 -0.018355 0.000202 0.004214 14 H 0.000027 -0.001138 0.004988 0.005990 -0.000425 0.000429 15 H -0.000001 0.004988 -0.001138 0.005990 -0.000425 0.000429 13 14 15 1 C 0.420382 0.402178 0.402178 2 C -0.051043 -0.034146 -0.034146 3 C 0.019283 -0.018275 -0.018275 4 C -0.000306 0.000638 0.000638 5 H 0.000015 -0.000017 -0.000017 6 H -0.000008 -0.000001 0.000027 7 H -0.000008 0.000027 -0.000001 8 H -0.000088 -0.001138 0.004988 9 H -0.000088 0.004988 -0.001138 10 C -0.018355 0.005990 0.005990 11 H 0.000202 -0.000425 -0.000425 12 H 0.004214 0.000429 0.000429 13 H 0.568814 -0.027217 -0.027217 14 H -0.027217 0.588917 -0.042512 15 H -0.027217 -0.042512 0.588917 Mulliken charges: 1 1 C -0.474158 2 C 0.605516 3 C -0.212773 4 C -0.448956 5 H 0.116481 6 H 0.121763 7 H 0.121763 8 H 0.108972 9 H 0.108972 10 C -0.570114 11 H 0.087771 12 H 0.082217 13 H 0.111419 14 H 0.120564 15 H 0.120564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121611 2 C 0.605516 3 C 0.005170 4 C -0.088949 10 C -0.400126 APT charges: 1 1 C 0.048605 2 C 0.134232 3 C 0.097468 4 C 0.056280 5 H -0.021082 6 H -0.016002 7 H -0.016002 8 H -0.042201 9 H -0.042201 10 C -0.202555 11 H 0.035706 12 H 0.022988 13 H -0.018233 14 H -0.018503 15 H -0.018503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006633 2 C 0.134232 3 C 0.013067 4 C 0.003194 10 C -0.143860 Electronic spatial extent (au): = 528.3312 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5836 Y= -0.1882 Z= 0.0000 Tot= 0.6132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3619 YY= -33.0532 ZZ= -35.0362 XY= -0.0784 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4552 YY= 0.7639 ZZ= -1.2191 XY= -0.0784 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5203 YYY= 2.4969 ZZZ= -0.0000 XYY= 0.0526 XXY= -0.3483 XXZ= 0.0000 XZZ= -2.9751 YZZ= -1.8437 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.9241 YYYY= -456.7986 ZZZZ= -62.1747 XXXY= 27.5420 XXXZ= -0.0000 YYYX= 37.2274 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -115.5204 XXZZ= -47.9092 YYZZ= -89.9441 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.2774 N-N= 1.754825776257D+02 E-N=-8.057122076428D+02 KE= 1.956148947351D+02 Symmetry A' KE= 1.875513455723D+02 Symmetry A" KE= 8.063549162793D+00 Exact polarizability: 71.855 0.718 66.421 -0.000 -0.000 49.530 Approx polarizability: 107.008 5.509 80.829 -0.000 -0.000 73.658 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 --- -11.7793 -5.1920 -4.6591 -0.0006 -0.0002 0.0005 Low frequencies --- 93.8716 180.3253 256.2708 Diagonal vibrational polarizability: 0.8101863 0.7467722 3.3310546 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 93.8693 180.3246 256.2707 Red. masses -- 1.8885 1.0509 1.0817 Frc consts -- 0.0098 0.0201 0.0419 IR Inten -- 0.0024 0.1440 0.1044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.13 -0.00 0.00 0.02 0.00 0.00 0.02 2 6 0.00 -0.00 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.03 3 6 -0.00 0.00 0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.06 4 6 0.00 -0.00 -0.15 0.00 -0.00 0.03 0.00 0.00 0.01 5 1 0.00 -0.00 -0.06 -0.00 -0.00 0.08 0.00 0.00 0.60 6 1 -0.24 0.06 -0.32 -0.01 -0.04 0.02 -0.34 -0.35 -0.25 7 1 0.24 -0.06 -0.32 0.01 0.04 0.02 0.34 0.35 -0.25 8 1 0.25 -0.02 0.37 -0.00 0.01 0.00 -0.02 0.02 -0.08 9 1 -0.25 0.02 0.37 0.00 -0.01 0.00 0.02 -0.02 -0.08 10 6 0.00 0.00 0.08 -0.00 0.00 -0.05 -0.00 -0.00 0.04 11 1 -0.00 -0.00 0.19 -0.00 0.00 -0.12 -0.00 -0.00 0.03 12 1 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.11 13 1 -0.00 -0.00 -0.09 0.00 -0.00 0.58 0.00 0.00 0.01 14 1 0.14 -0.02 -0.24 0.36 0.34 -0.28 -0.04 0.01 0.05 15 1 -0.14 0.02 -0.24 -0.36 -0.34 -0.28 0.04 -0.01 0.05 4 5 6 A' A' A" Frequencies -- 274.0125 399.3888 441.1280 Red. masses -- 2.5965 2.4490 2.0507 Frc consts -- 0.1149 0.2302 0.2351 IR Inten -- 0.2555 0.5725 9.0405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.00 -0.10 -0.17 0.00 -0.00 -0.00 -0.03 2 6 0.12 0.04 -0.00 0.08 0.03 -0.00 0.00 0.00 0.29 3 6 0.09 0.05 -0.00 -0.03 0.12 0.00 -0.00 0.00 -0.01 4 6 -0.16 -0.16 0.00 -0.04 0.18 0.00 -0.00 0.00 -0.02 5 1 -0.41 -0.02 0.00 0.03 0.15 -0.00 0.00 0.00 0.07 6 1 -0.16 -0.33 -0.00 -0.04 0.23 0.00 -0.09 -0.04 -0.09 7 1 -0.16 -0.33 0.00 -0.04 0.23 -0.00 0.09 0.04 -0.09 8 1 0.06 0.14 -0.01 -0.03 0.17 0.00 -0.31 -0.20 -0.27 9 1 0.06 0.14 0.01 -0.03 0.17 -0.00 0.31 0.20 -0.27 10 6 0.08 0.21 0.00 0.12 -0.14 -0.00 0.00 -0.00 -0.08 11 1 0.18 0.29 0.00 -0.02 -0.27 0.00 0.00 -0.00 -0.23 12 1 -0.05 0.25 0.00 0.30 -0.21 -0.00 0.00 -0.00 -0.29 13 1 -0.25 -0.03 0.00 -0.40 -0.03 0.00 -0.00 0.00 -0.23 14 1 -0.05 -0.25 0.00 -0.08 -0.38 0.01 0.19 -0.25 -0.16 15 1 -0.05 -0.25 -0.00 -0.08 -0.38 -0.01 -0.19 0.25 -0.16 7 8 9 A' A" A' Frequencies -- 497.3038 685.2175 779.5925 Red. masses -- 2.3717 1.0367 2.7119 Frc consts -- 0.3456 0.2868 0.9711 IR Inten -- 0.3423 0.0164 0.8582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.13 0.00 -0.00 0.00 -0.01 0.10 -0.14 -0.00 2 6 -0.05 0.15 0.00 0.00 0.00 -0.03 -0.10 -0.07 0.00 3 6 0.16 0.04 -0.00 -0.00 -0.00 0.04 0.20 0.15 -0.00 4 6 0.06 -0.12 0.00 0.00 -0.00 -0.00 -0.01 0.11 -0.00 5 1 -0.20 0.02 -0.00 0.00 -0.00 -0.04 -0.47 0.37 0.00 6 1 0.06 -0.31 -0.01 -0.09 0.08 -0.07 -0.03 -0.21 -0.02 7 1 0.06 -0.31 0.01 0.09 -0.08 -0.07 -0.03 -0.21 0.02 8 1 0.15 -0.02 -0.01 -0.23 -0.05 -0.14 0.18 0.10 -0.02 9 1 0.15 -0.02 0.01 0.23 0.05 -0.14 0.18 0.10 0.02 10 6 0.00 -0.12 0.00 0.00 -0.00 0.00 -0.19 -0.05 0.00 11 1 -0.29 -0.40 -0.00 -0.00 -0.00 0.61 -0.19 -0.04 0.00 12 1 0.38 -0.26 0.00 0.00 -0.00 -0.58 -0.25 -0.03 -0.00 13 1 -0.23 0.17 -0.00 -0.00 0.00 0.15 0.35 -0.26 0.00 14 1 -0.15 0.08 -0.00 -0.12 0.15 0.07 0.10 0.02 -0.01 15 1 -0.15 0.08 0.00 0.12 -0.15 0.07 0.10 0.02 0.01 10 11 12 A" A" A' Frequencies -- 809.2777 919.8899 946.2365 Red. masses -- 1.1536 1.3350 2.1249 Frc consts -- 0.4451 0.6656 1.1210 IR Inten -- 0.1767 45.9651 0.2686 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 0.16 -0.10 -0.00 2 6 -0.00 -0.00 -0.06 -0.00 0.00 0.04 -0.05 0.15 0.00 3 6 0.00 0.00 0.09 -0.00 0.00 0.00 -0.09 0.03 0.00 4 6 -0.00 0.00 0.04 0.00 -0.00 -0.01 0.05 -0.10 -0.00 5 1 -0.00 0.00 -0.19 0.00 -0.00 0.03 0.22 -0.19 0.00 6 1 -0.28 0.28 -0.16 0.03 -0.02 0.01 0.06 0.01 0.01 7 1 0.28 -0.28 -0.16 -0.03 0.02 0.01 0.06 0.01 -0.01 8 1 -0.35 0.14 -0.18 0.01 -0.03 0.00 -0.08 0.06 0.00 9 1 0.35 -0.14 -0.18 -0.01 0.03 0.00 -0.08 0.06 -0.00 10 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.17 -0.10 0.10 0.00 11 1 -0.00 -0.00 -0.25 -0.00 -0.00 0.72 -0.54 -0.31 -0.00 12 1 -0.00 -0.00 0.41 -0.00 -0.00 0.66 0.42 -0.09 -0.00 13 1 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.02 0.00 14 1 -0.01 0.02 -0.00 0.04 -0.04 -0.02 0.16 -0.28 0.02 15 1 0.01 -0.02 -0.00 -0.04 0.04 -0.02 0.16 -0.28 -0.02 13 14 15 A' A' A" Frequencies -- 1008.8372 1023.7859 1047.6984 Red. masses -- 1.3547 1.7306 1.2993 Frc consts -- 0.8123 1.0687 0.8403 IR Inten -- 1.0914 0.9285 0.2880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 -0.00 -0.05 -0.02 0.00 0.00 -0.00 0.13 2 6 0.01 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.06 3 6 0.06 -0.05 0.00 -0.02 0.18 -0.00 -0.00 -0.00 -0.07 4 6 -0.07 0.01 -0.00 0.05 -0.15 0.00 -0.00 0.00 0.04 5 1 0.15 -0.10 0.00 0.38 -0.32 -0.00 -0.00 0.00 -0.10 6 1 -0.05 0.19 0.02 0.10 0.09 0.04 -0.14 0.13 -0.06 7 1 -0.05 0.19 -0.02 0.10 0.09 -0.04 0.14 -0.13 -0.06 8 1 0.04 0.06 -0.00 -0.07 0.47 -0.01 0.09 0.25 0.03 9 1 0.04 0.06 0.00 -0.07 0.47 0.01 -0.09 -0.25 0.03 10 6 0.04 0.08 -0.00 -0.02 -0.07 0.00 -0.00 0.00 0.01 11 1 -0.22 -0.18 0.00 0.16 0.11 -0.00 -0.00 -0.00 0.23 12 1 0.42 -0.06 0.00 -0.29 0.03 -0.00 0.00 -0.00 -0.25 13 1 0.46 -0.33 -0.00 0.14 -0.11 -0.00 0.00 -0.00 -0.25 14 1 -0.06 0.35 -0.05 -0.03 0.12 -0.02 0.39 -0.33 -0.14 15 1 -0.06 0.35 0.05 -0.03 0.12 0.02 -0.39 0.33 -0.14 16 17 18 A' A" A' Frequencies -- 1099.8775 1126.2048 1256.7181 Red. masses -- 1.9120 1.7161 2.0794 Frc consts -- 1.3628 1.2824 1.9349 IR Inten -- 0.1126 0.8547 7.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.00 0.00 0.00 0.08 -0.01 -0.09 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 -0.06 0.26 -0.00 3 6 0.19 -0.07 -0.00 0.00 0.00 0.16 0.01 0.02 0.00 4 6 -0.16 -0.02 0.00 -0.00 -0.00 -0.10 -0.05 -0.03 -0.00 5 1 0.34 -0.28 -0.00 0.00 -0.00 0.21 0.11 -0.12 -0.00 6 1 -0.09 0.44 0.06 0.29 -0.25 0.11 -0.00 0.10 0.03 7 1 -0.09 0.44 -0.06 -0.29 0.25 0.11 -0.00 0.10 -0.03 8 1 0.16 0.07 -0.01 -0.28 -0.30 -0.10 0.06 -0.41 -0.01 9 1 0.16 0.07 0.01 0.28 0.30 -0.10 0.06 -0.41 0.01 10 6 -0.08 -0.03 -0.00 -0.00 -0.00 0.02 0.05 -0.10 0.00 11 1 -0.08 -0.02 0.00 -0.00 -0.00 -0.03 0.38 0.22 0.00 12 1 -0.15 -0.01 -0.00 -0.00 0.00 0.05 -0.35 0.05 -0.00 13 1 -0.28 0.22 0.00 -0.00 0.00 -0.19 0.33 -0.25 -0.00 14 1 0.03 -0.20 0.04 0.23 -0.16 -0.09 0.09 0.02 -0.07 15 1 0.03 -0.20 -0.04 -0.23 0.16 -0.09 0.09 0.02 0.07 19 20 21 A" A' A' Frequencies -- 1300.1745 1388.2916 1408.9041 Red. masses -- 1.1460 1.7832 1.2338 Frc consts -- 1.1414 2.0249 1.4430 IR Inten -- 0.6473 0.5804 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 0.03 -0.00 0.05 -0.07 -0.00 2 6 -0.00 0.00 0.05 0.01 -0.13 0.00 0.03 0.03 -0.00 3 6 0.00 0.00 0.04 -0.00 0.21 -0.00 -0.00 -0.02 -0.00 4 6 -0.00 -0.00 -0.09 -0.05 -0.04 0.00 -0.06 0.08 0.00 5 1 0.00 -0.00 0.14 0.15 -0.15 -0.00 0.39 -0.19 -0.00 6 1 0.20 -0.14 0.05 0.13 0.05 0.12 0.14 -0.36 0.12 7 1 -0.20 0.14 0.05 0.13 0.05 -0.12 0.14 -0.36 -0.12 8 1 -0.16 0.62 -0.01 0.05 -0.61 -0.04 0.05 0.01 0.03 9 1 0.16 -0.62 -0.01 0.05 -0.61 0.04 0.05 0.01 -0.03 10 6 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.02 -0.08 -0.05 -0.00 -0.13 -0.13 0.00 12 1 -0.00 -0.00 -0.03 0.18 -0.02 0.00 -0.23 0.07 -0.00 13 1 0.00 -0.00 0.07 -0.05 0.04 0.00 -0.31 0.12 0.00 14 1 -0.04 -0.01 0.02 -0.05 -0.02 0.04 -0.16 0.30 0.12 15 1 0.04 0.01 0.02 -0.05 -0.02 -0.04 -0.16 0.30 -0.12 22 23 24 A' A' A' Frequencies -- 1414.7345 1449.2724 1474.0312 Red. masses -- 1.2496 1.2004 1.0725 Frc consts -- 1.4736 1.4855 1.3729 IR Inten -- 8.2722 0.0235 1.8760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.00 0.05 -0.00 -0.00 0.01 0.02 0.00 2 6 0.01 -0.02 0.00 -0.11 -0.01 -0.00 -0.00 -0.01 0.00 3 6 0.01 -0.02 0.00 0.03 -0.01 0.00 -0.07 0.01 -0.00 4 6 -0.05 0.08 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 5 1 0.33 -0.15 0.00 0.07 -0.03 -0.00 0.04 -0.03 -0.00 6 1 0.14 -0.32 0.12 0.12 -0.08 0.10 -0.06 -0.01 -0.04 7 1 0.14 -0.32 -0.12 0.12 -0.08 -0.10 -0.06 -0.01 0.04 8 1 -0.02 0.05 -0.01 -0.10 0.09 -0.08 0.50 0.04 0.41 9 1 -0.02 0.05 0.01 -0.10 0.09 0.08 0.50 0.04 -0.41 10 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 11 1 -0.01 0.00 -0.00 0.44 0.40 0.00 0.04 0.04 0.00 12 1 0.03 -0.01 0.00 0.54 -0.18 0.00 0.06 -0.02 -0.00 13 1 0.36 -0.14 0.00 0.02 -0.00 0.00 0.16 -0.06 -0.00 14 1 0.25 -0.34 -0.19 -0.22 -0.05 0.20 -0.15 -0.10 0.12 15 1 0.25 -0.34 0.19 -0.22 -0.05 -0.20 -0.15 -0.10 -0.12 25 26 27 A" A' A" Frequencies -- 1481.4701 1495.8935 1499.6540 Red. masses -- 1.0444 1.0608 1.0387 Frc consts -- 1.3506 1.3985 1.3764 IR Inten -- 8.9840 20.2705 8.3672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 -0.04 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.02 4 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.05 5 1 0.00 -0.00 -0.02 -0.09 0.03 0.00 0.00 -0.00 0.71 6 1 -0.01 -0.01 -0.00 0.16 0.04 0.12 0.09 0.48 0.05 7 1 0.01 0.01 -0.00 0.16 0.04 -0.12 -0.09 -0.48 0.05 8 1 -0.00 -0.04 -0.00 0.16 0.03 0.14 0.03 -0.03 -0.00 9 1 0.00 0.04 -0.00 0.16 0.03 -0.14 -0.03 0.03 -0.00 10 6 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.17 0.18 -0.00 -0.00 -0.00 -0.01 12 1 -0.00 0.00 0.01 0.24 -0.10 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.71 -0.36 0.14 0.00 0.00 -0.00 0.01 14 1 -0.06 -0.49 0.05 0.37 0.21 -0.29 -0.00 -0.01 0.00 15 1 0.06 0.49 0.05 0.37 0.21 0.29 0.00 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1510.7953 1705.4937 2991.0954 Red. masses -- 1.0570 4.7487 1.0591 Frc consts -- 1.4214 8.1381 5.5827 IR Inten -- 1.3989 23.0066 24.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 2 6 0.02 0.02 -0.00 0.43 0.09 -0.00 0.00 0.00 -0.00 3 6 -0.02 -0.03 0.00 -0.04 -0.01 0.00 0.07 0.01 -0.00 4 6 -0.04 -0.03 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 5 1 -0.34 0.17 -0.00 -0.05 0.03 -0.00 0.03 0.05 -0.00 6 1 0.46 0.15 0.35 0.00 0.00 -0.01 0.02 -0.00 -0.03 7 1 0.46 0.15 -0.35 0.00 0.00 0.01 0.02 -0.00 0.03 8 1 -0.00 0.06 0.02 -0.10 -0.15 -0.08 -0.40 -0.06 0.56 9 1 -0.00 0.06 -0.02 -0.10 -0.15 0.08 -0.40 -0.06 -0.56 10 6 0.01 0.00 0.00 -0.37 -0.08 0.00 -0.00 0.00 -0.00 11 1 -0.11 -0.11 0.00 0.15 0.47 -0.00 -0.01 0.01 0.00 12 1 -0.16 0.06 -0.00 0.31 -0.36 -0.00 -0.00 -0.01 -0.00 13 1 0.13 -0.05 0.00 0.17 -0.09 -0.00 -0.03 -0.05 0.00 14 1 -0.10 -0.06 0.08 -0.16 0.06 0.09 0.07 0.01 0.10 15 1 -0.10 -0.06 -0.08 -0.16 0.06 -0.09 0.07 0.01 -0.10 31 32 33 A" A' A' Frequencies -- 3005.8810 3010.1786 3028.4062 Red. masses -- 1.0996 1.0388 1.0349 Frc consts -- 5.8535 5.5457 5.5923 IR Inten -- 14.1338 41.5326 24.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.09 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.03 -0.04 0.00 5 1 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.28 0.47 0.00 6 1 0.06 0.01 -0.08 -0.00 -0.00 0.01 -0.34 -0.02 0.48 7 1 -0.06 -0.01 -0.08 -0.00 -0.00 -0.01 -0.34 -0.02 -0.48 8 1 -0.43 -0.06 0.55 0.07 0.01 -0.10 -0.00 -0.00 0.01 9 1 0.43 0.06 0.55 0.07 0.01 0.10 -0.00 -0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.17 -0.33 -0.00 0.00 0.01 -0.00 14 1 -0.02 -0.00 -0.03 0.37 0.05 0.53 0.00 0.00 0.00 15 1 0.02 0.00 -0.03 0.37 0.05 -0.53 0.00 0.00 -0.00 34 35 36 A" A' A" Frequencies -- 3049.4029 3088.0180 3089.2475 Red. masses -- 1.0990 1.1014 1.1023 Frc consts -- 6.0213 6.1880 6.1979 IR Inten -- 22.2679 29.4939 31.5782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 -0.07 -0.06 0.00 -0.00 -0.00 -0.09 5 1 -0.00 -0.00 0.00 0.41 0.72 0.00 0.00 0.00 -0.02 6 1 0.01 0.00 -0.01 0.21 -0.00 -0.32 -0.42 -0.02 0.56 7 1 -0.01 -0.00 -0.01 0.21 -0.00 0.32 0.42 0.02 0.56 8 1 -0.02 -0.00 0.03 0.03 0.00 -0.05 -0.06 -0.01 0.08 9 1 0.02 0.00 0.03 0.03 0.00 0.05 0.06 0.01 0.08 10 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 14 1 0.43 0.05 0.56 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.43 -0.05 0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 38 39 A' A' A' Frequencies -- 3099.3682 3137.2695 3215.1738 Red. masses -- 1.0989 1.0599 1.1144 Frc consts -- 6.2197 6.1464 6.7875 IR Inten -- 25.7665 8.6477 14.4591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 6 1 0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.01 7 1 0.01 -0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 8 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 9 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.06 -0.03 0.00 0.03 -0.09 -0.00 11 1 -0.01 0.01 0.00 0.41 -0.45 0.00 -0.55 0.57 0.00 12 1 -0.01 -0.04 -0.00 0.25 0.74 -0.00 0.21 0.57 0.00 13 1 0.40 0.83 0.00 0.02 0.04 0.00 0.00 0.02 -0.00 14 1 0.14 0.00 0.21 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.00 -0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 209.545486 512.186125 688.533551 X -0.203792 0.979014 0.000000 Y 0.979014 0.203792 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41334 0.16911 0.12579 Rotational constants (GHZ): 8.61265 3.52360 2.62114 Zero-point vibrational energy 357015.9 (Joules/Mol) 85.32884 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.06 259.45 368.72 394.24 574.63 (Kelvin) 634.68 715.51 985.88 1121.66 1164.37 1323.52 1361.42 1451.49 1473.00 1507.40 1582.48 1620.36 1808.14 1870.66 1997.44 2027.10 2035.49 2085.18 2120.80 2131.51 2152.26 2157.67 2173.70 2453.83 4303.52 4324.79 4330.98 4357.20 4387.41 4442.97 4444.74 4459.30 4513.83 4625.92 Zero-point correction= 0.135980 (Hartree/Particle) Thermal correction to Energy= 0.142492 Thermal correction to Enthalpy= 0.143436 Thermal correction to Gibbs Free Energy= 0.106549 Sum of electronic and zero-point Energies= -196.467090 Sum of electronic and thermal Energies= -196.460578 Sum of electronic and thermal Enthalpies= -196.459634 Sum of electronic and thermal Free Energies= -196.496521 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.415 23.184 77.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.805 Vibrational 87.638 17.223 13.171 Vibration 1 0.603 1.954 3.578 Vibration 2 0.629 1.866 2.325 Vibration 3 0.666 1.752 1.687 Vibration 4 0.676 1.721 1.571 Vibration 5 0.765 1.471 0.965 Vibration 6 0.801 1.380 0.823 Vibration 7 0.853 1.256 0.665 Q Log10(Q) Ln(Q) Total Bot 0.978876D-49 -49.009272 -112.848020 Total V=0 0.344511D+14 13.537203 31.170562 Vib (Bot) 0.436252D-61 -61.360262 -141.287225 Vib (Bot) 1 0.218882D+01 0.340211 0.783364 Vib (Bot) 2 0.111370D+01 0.046769 0.107690 Vib (Bot) 3 0.759297D+00 -0.119588 -0.275362 Vib (Bot) 4 0.703850D+00 -0.152520 -0.351190 Vib (Bot) 5 0.446472D+00 -0.350206 -0.806379 Vib (Bot) 6 0.391532D+00 -0.407233 -0.937689 Vib (Bot) 7 0.331278D+00 -0.479808 -1.104798 Vib (V=0) 0.153537D+02 1.186213 2.731357 Vib (V=0) 1 0.274521D+01 0.438575 1.009856 Vib (V=0) 2 0.172079D+01 0.235728 0.542785 Vib (V=0) 3 0.140914D+01 0.148954 0.342978 Vib (V=0) 4 0.136337D+01 0.134613 0.309958 Vib (V=0) 5 0.117033D+01 0.068307 0.157282 Vib (V=0) 6 0.113506D+01 0.055018 0.126683 Vib (V=0) 7 0.109979D+01 0.041309 0.095117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362829 16.953540 Rotational 0.973108D+05 4.988161 11.485666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032785 -0.000000000 -0.000017745 2 6 0.000063981 0.000000000 -0.000184943 3 6 -0.000028547 -0.000000000 0.000344744 4 6 -0.000008327 0.000000000 -0.000147687 5 1 0.000004683 0.000000000 -0.000012447 6 1 -0.000012831 -0.000003036 0.000044708 7 1 -0.000012831 0.000003036 0.000044708 8 1 0.000014012 -0.000073051 -0.000053894 9 1 0.000014012 0.000073051 -0.000053894 10 6 0.000061972 0.000000000 0.000018740 11 1 -0.000016879 -0.000000000 0.000011035 12 1 -0.000033776 -0.000000000 -0.000003484 13 1 -0.000010458 -0.000000000 0.000030606 14 1 -0.000001114 0.000002744 -0.000010224 15 1 -0.000001114 -0.000002744 -0.000010224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344744 RMS 0.000068256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185080 RMS 0.000040499 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 --- 0.00175 0.00250 0.00375 0.01696 0.02919 Eigenvalues --- 0.03618 0.03862 0.04270 0.04547 0.04627 Eigenvalues --- 0.05649 0.05862 0.08325 0.10575 0.11259 Eigenvalues --- 0.12091 0.12122 0.12456 0.14112 0.14323 Eigenvalues --- 0.14381 0.16053 0.18494 0.21375 0.23275 Eigenvalues --- 0.28905 0.31294 0.31526 0.31993 0.32421 Eigenvalues --- 0.33117 0.33141 0.33328 0.33950 0.34223 Eigenvalues --- 0.34291 0.35620 0.36750 0.61062 Angle between quadratic step and forces= 22.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051473 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.66D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 0.00000 0.00000 -0.00008 -0.00008 2.84717 R2 2.06094 -0.00000 0.00000 -0.00002 -0.00002 2.06092 R3 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R4 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R5 2.85597 0.00006 0.00000 0.00027 0.00027 2.85624 R6 2.51635 0.00000 0.00000 0.00005 0.00005 2.51640 R7 2.88517 -0.00007 0.00000 -0.00047 -0.00047 2.88470 R8 2.07436 0.00008 0.00000 0.00027 0.00027 2.07463 R9 2.07436 0.00008 0.00000 0.00027 0.00027 2.07463 R10 2.06381 0.00000 0.00000 0.00002 0.00002 2.06384 R11 2.06421 0.00002 0.00000 0.00007 0.00007 2.06428 R12 2.06421 0.00002 0.00000 0.00007 0.00007 2.06428 R13 2.04535 0.00001 0.00000 0.00003 0.00003 2.04538 R14 2.04839 0.00003 0.00000 0.00010 0.00010 2.04849 A1 1.95116 -0.00006 0.00000 -0.00057 -0.00057 1.95060 A2 1.93588 0.00002 0.00000 0.00023 0.00023 1.93611 A3 1.93588 0.00002 0.00000 0.00023 0.00023 1.93611 A4 1.88870 0.00001 0.00000 0.00004 0.00004 1.88874 A5 1.88870 0.00001 0.00000 0.00004 0.00004 1.88874 A6 1.86025 -0.00001 0.00000 0.00005 0.00005 1.86030 A7 1.99998 0.00019 0.00000 0.00093 0.00093 2.00091 A8 2.12192 -0.00005 0.00000 -0.00025 -0.00025 2.12167 A9 2.16128 -0.00013 0.00000 -0.00068 -0.00068 2.16060 A10 2.04126 0.00005 0.00000 0.00033 0.00033 2.04160 A11 1.88319 -0.00005 0.00000 -0.00043 -0.00043 1.88276 A12 1.88319 -0.00005 0.00000 -0.00043 -0.00043 1.88276 A13 1.90847 0.00001 0.00000 0.00023 0.00023 1.90870 A14 1.90847 0.00001 0.00000 0.00023 0.00023 1.90870 A15 1.82720 0.00001 0.00000 0.00001 0.00001 1.82721 A16 1.92653 -0.00004 0.00000 -0.00029 -0.00029 1.92624 A17 1.94645 0.00005 0.00000 0.00045 0.00045 1.94690 A18 1.94645 0.00005 0.00000 0.00045 0.00045 1.94690 A19 1.87930 -0.00001 0.00000 -0.00015 -0.00015 1.87915 A20 1.87930 -0.00001 0.00000 -0.00015 -0.00015 1.87915 A21 1.88304 -0.00005 0.00000 -0.00035 -0.00035 1.88268 A22 2.13635 0.00001 0.00000 0.00009 0.00009 2.13644 A23 2.11278 0.00001 0.00000 0.00016 0.00016 2.11294 A24 2.03406 -0.00002 0.00000 -0.00026 -0.00026 2.03380 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 -1.03187 -0.00001 0.00000 -0.00018 -0.00018 -1.03205 D4 2.10972 -0.00001 0.00000 -0.00018 -0.00018 2.10955 D5 1.03187 0.00001 0.00000 0.00018 0.00018 1.03205 D6 -2.10972 0.00001 0.00000 0.00018 0.00018 -2.10955 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98265 0.00002 0.00000 0.00020 0.00020 -0.98245 D9 0.98265 -0.00002 0.00000 -0.00020 -0.00020 0.98245 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15894 0.00002 0.00000 0.00020 0.00020 2.15914 D12 -2.15894 -0.00002 0.00000 -0.00020 -0.00020 -2.15914 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.05328 -0.00000 0.00000 -0.00009 -0.00009 -1.05337 D19 1.05328 0.00000 0.00000 0.00009 0.00009 1.05337 D20 0.99561 0.00001 0.00000 0.00013 0.00013 0.99574 D21 3.08392 0.00001 0.00000 0.00005 0.00005 3.08397 D22 -1.09270 0.00002 0.00000 0.00022 0.00022 -1.09248 D23 -0.99561 -0.00001 0.00000 -0.00013 -0.00013 -0.99574 D24 1.09270 -0.00002 0.00000 -0.00022 -0.00022 1.09248 D25 -3.08392 -0.00001 0.00000 -0.00005 -0.00005 -3.08397 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-3.009204D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5113 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.3316 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5268 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0977 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0977 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0824 -DE/DX = 0.0 ! ! R14 R(10,12) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.7934 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 110.9179 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9179 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.2146 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.2146 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5904 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 121.5772 -DE/DX = -0.0001 ! ! A9 A(3,2,10) 123.8325 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 116.9556 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 107.8987 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.8987 -DE/DX = 0.0 ! ! A13 A(4,3,8) 109.3471 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.3471 -DE/DX = 0.0 ! ! A15 A(8,3,9) 104.6906 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3822 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5232 -DE/DX = 0.0001 ! ! A18 A(3,4,7) 111.5232 -DE/DX = 0.0001 ! ! A19 A(5,4,6) 107.6759 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6759 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.89 -DE/DX = -0.0001 ! ! A22 A(2,10,11) 122.4037 -DE/DX = 0.0 ! ! A23 A(2,10,12) 121.0532 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.5431 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1218 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 120.8782 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1218 -DE/DX = 0.0 ! ! D6 D(15,1,2,10) -120.8782 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -56.302 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 56.302 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 123.698 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -123.698 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.3487 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 60.3487 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 57.0442 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 176.6956 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -62.6071 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -57.0442 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 62.6071 -DE/DX = 0.0 ! ! D25 D(9,3,4,7) -176.6956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241238D+00 0.613165D+00 0.204530D+01 x 0.226976D+00 0.576916D+00 0.192438D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.817159D-01 -0.207701D+00 -0.692816D+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 0.626018D+02 0.927663D+01 0.103216D+02 aniso 0.202027D+02 0.299373D+01 0.333097D+01 xx 0.705192D+02 0.104499D+02 0.116270D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.495301D+02 0.733960D+01 0.816641D+01 zx -0.244706D+01 -0.362616D+00 -0.403465D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.677562D+02 0.100404D+02 0.111715D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.13824079 0.00000000 0.05317996 6 2.71887133 -0.00000001 -1.14982905 6 4.89328094 -0.00000003 0.70179678 6 7.55635406 -0.00000005 -0.40827175 1 8.96414426 -0.00000005 1.10085097 1 7.88985927 -1.66881774 -1.57651710 1 7.88985930 1.66881764 -1.57651710 1 4.66861582 1.64228232 1.94895013 1 4.66861580 -1.64228237 1.94895013 6 3.00738234 -0.00000002 -3.64958501 1 4.84853459 -0.00000003 -4.54042510 1 1.38527337 -0.00000001 -4.90044296 1 -1.36379766 0.00000001 -1.35797752 1 -0.11228414 -1.65922615 1.26464749 1 -0.11228412 1.65922616 1.26464749 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241238D+00 0.613165D+00 0.204530D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241238D+00 0.613165D+00 0.204530D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.626018D+02 0.927663D+01 0.103216D+02 aniso 0.202027D+02 0.299373D+01 0.333097D+01 xx 0.665134D+02 0.985627D+01 0.109666D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.495301D+02 0.733960D+01 0.816641D+01 zx -0.100492D+01 -0.148913D+00 -0.165688D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.717619D+02 0.106340D+02 0.118319D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H10 UW Bootcamp 2-methyl-1-butene\\0,1\C,0.0512577737,- 0.0000000014,0.0592965531\C,-0.085130643,-0.0000000063,1.5598155028\C, 1.226546758,0.0000000026,2.3105325757\C,1.1512107001,-0.0000000019,3.8 35439409\H,2.1549406494,0.0000000053,4.2658561397\H,0.6293306993,0.883 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YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 22 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.2 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:03:59 2021.