Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324309/Gau-24393.inp" -scrdir="/scratch/webmo-13362/324309/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24394. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------ Tert-Butyl Formate ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 O 15 B15 14 A14 1 D13 0 H 15 B16 14 A15 1 D14 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.5 B14 1.5 B15 1.275 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 120. A15 120. D1 120. D2 -120. D3 -180. D4 180. D5 -60. D6 60. D7 60. D8 -180. D9 -60. D10 60. D11 -60. D12 0. D13 0. D14 -180. 12 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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.09 estimate D2E/DX2 ! ! R12 R(10,12) 1.09 estimate D2E/DX2 ! ! R13 R(10,13) 1.09 estimate D2E/DX2 ! ! R14 R(14,15) 1.5 estimate D2E/DX2 ! ! R15 R(15,16) 1.275 estimate D2E/DX2 ! ! R16 R(15,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A27 A(14,15,17) 120.0 estimate D2E/DX2 ! ! A28 A(16,15,17) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(6,1,14,15) 120.0 estimate D2E/DX2 ! ! D30 D(10,1,14,15) -120.0 estimate D2E/DX2 ! ! D31 D(1,14,15,16) 0.0 estimate D2E/DX2 ! ! D32 D(1,14,15,17) -180.0 estimate D2E/DX2 ! ! D33 D(14,15,16,17) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 87 maximum allowed number of steps= 102. 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 1 0 0.725963 -1.257405 -1.603333 12 1 0 1.753625 -1.257405 -0.150000 13 1 0 0.212132 -2.147386 -0.150000 14 8 0 0.707107 1.224745 -0.500000 15 6 0 1.277167 2.212117 0.474745 16 8 0 1.160677 2.010351 1.728278 17 1 0 1.790997 3.102099 0.111412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 H 2.163046 3.462461 3.737486 4.294772 3.737486 12 H 2.163046 2.740870 2.514809 3.737486 3.080996 13 H 2.163046 2.740870 3.080996 3.737486 2.514809 14 O 1.500000 2.482257 2.716389 2.716389 3.426188 15 C 2.598076 2.767560 2.645105 2.645105 3.856365 16 O 2.894067 2.328976 2.022337 2.022337 3.353587 17 H 3.583727 3.856365 3.662879 3.662879 4.945697 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 H 2.740870 2.514809 3.080995 3.737486 1.090000 12 H 3.462461 3.737486 3.737486 4.294772 1.090000 13 H 2.740870 3.080995 2.514809 3.737486 1.090000 14 O 2.482257 2.716389 3.426188 2.716389 2.482257 15 C 3.649343 4.081644 4.530990 3.557373 3.649343 16 O 3.986480 4.686879 4.659876 3.815461 3.986480 17 H 4.530990 4.804156 5.488009 4.367494 4.530990 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 O 2.716389 2.716389 3.426188 0.000000 15 C 4.081644 3.557373 4.530990 1.500000 0.000000 16 O 4.686879 3.815461 4.659876 2.405852 1.275000 17 H 4.804156 4.367494 5.488009 2.252354 1.090000 16 17 16 O 0.000000 17 H 2.050238 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.125125 0.684787 0.000000 2 6 0 -1.349433 0.240626 0.000000 3 1 0 -1.549129 -0.356161 -0.889981 4 1 0 -1.549129 -0.356161 0.889981 5 1 0 -1.993721 1.119826 0.000000 6 6 0 0.407265 1.527954 1.257405 7 1 0 1.450946 1.842327 1.257405 8 1 0 -0.237023 2.407154 1.257405 9 1 0 0.207569 0.931167 2.147386 10 6 0 0.407265 1.527954 -1.257405 11 1 0 1.450946 1.842327 -1.257405 12 1 0 0.207569 0.931167 -2.147386 13 1 0 -0.237023 2.407154 -1.257405 14 8 0 1.011760 -0.525122 0.000000 15 6 0 0.407265 -1.897924 0.000000 16 8 0 -0.860195 -2.036384 0.000000 17 1 0 1.051553 -2.777125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1420015 1.9122899 1.8319359 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.6869589839 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.00D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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") (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') The electronic state of the initial guess is 1-A'. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.956395871 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0102 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18464 -19.15183 -10.33875 -10.25462 -10.17818 Alpha occ. eigenvalues -- -10.17817 -10.15754 -1.04971 -0.98688 -0.79857 Alpha occ. eigenvalues -- -0.69243 -0.68446 -0.63815 -0.55357 -0.48845 Alpha occ. eigenvalues -- -0.46037 -0.45370 -0.43633 -0.42956 -0.40189 Alpha occ. eigenvalues -- -0.39040 -0.38919 -0.36144 -0.35022 -0.34695 Alpha occ. eigenvalues -- -0.31988 -0.28077 -0.25859 Alpha virt. eigenvalues -- -0.03384 0.06115 0.08900 0.11723 0.15012 Alpha virt. eigenvalues -- 0.16019 0.16361 0.16480 0.18020 0.19917 Alpha virt. eigenvalues -- 0.20030 0.21317 0.22623 0.23434 0.24626 Alpha virt. eigenvalues -- 0.25795 0.28017 0.49747 0.50070 0.52173 Alpha virt. eigenvalues -- 0.52321 0.55809 0.57678 0.58024 0.59520 Alpha virt. eigenvalues -- 0.63882 0.65375 0.69442 0.71867 0.73662 Alpha virt. eigenvalues -- 0.76400 0.82815 0.83775 0.85837 0.87923 Alpha virt. eigenvalues -- 0.89933 0.90788 0.90848 0.93040 0.94234 Alpha virt. eigenvalues -- 0.94590 0.95743 0.96646 0.98118 1.02331 Alpha virt. eigenvalues -- 1.05384 1.07590 1.09699 1.18108 1.31712 Alpha virt. eigenvalues -- 1.33784 1.35153 1.40586 1.46657 1.49388 Alpha virt. eigenvalues -- 1.51203 1.58506 1.64406 1.70598 1.72997 Alpha virt. eigenvalues -- 1.73967 1.75405 1.80924 1.83165 1.84847 Alpha virt. eigenvalues -- 1.86034 1.89422 1.92620 2.08535 2.10416 Alpha virt. eigenvalues -- 2.11510 2.15800 2.19589 2.21323 2.22088 Alpha virt. eigenvalues -- 2.23954 2.25463 2.25507 2.27498 2.32516 Alpha virt. eigenvalues -- 2.45954 2.47588 2.54197 2.59275 2.60816 Alpha virt. eigenvalues -- 2.67389 2.70585 2.84110 2.89812 2.97023 Alpha virt. eigenvalues -- 3.84875 3.87913 4.14896 4.21306 4.30175 Alpha virt. eigenvalues -- 4.34935 4.66156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625586 0.389768 -0.024537 -0.024537 -0.021415 0.384393 2 C 0.389768 5.164594 0.379641 0.379641 0.329836 -0.069529 3 H -0.024537 0.379641 0.549618 -0.025732 -0.033710 0.005791 4 H -0.024537 0.379641 -0.025732 0.549618 -0.033710 -0.005409 5 H -0.021415 0.329836 -0.033710 -0.033710 0.641129 -0.006083 6 C 0.384393 -0.069529 0.005791 -0.005409 -0.006083 5.162032 7 H -0.027854 0.005922 -0.000215 -0.000077 0.000024 0.363029 8 H -0.025097 -0.002613 -0.000039 -0.000165 0.003266 0.359259 9 H -0.026848 -0.004907 -0.000034 0.004715 -0.000209 0.363802 10 C 0.384393 -0.069529 -0.005409 0.005791 -0.006083 -0.075479 11 H -0.027854 0.005922 -0.000077 -0.000215 0.000024 -0.005869 12 H -0.026848 -0.004907 0.004715 -0.000034 -0.000209 0.005989 13 H -0.025097 -0.002613 -0.000165 -0.000039 0.003266 -0.001052 14 O 0.178400 -0.037672 -0.000920 -0.000920 0.002738 -0.044580 15 C -0.012276 -0.009451 -0.000303 -0.000303 0.000719 0.000662 16 O -0.009612 -0.040921 -0.011402 -0.011402 0.004741 -0.000048 17 H 0.001120 0.000109 -0.000246 -0.000246 0.000034 -0.000134 7 8 9 10 11 12 1 C -0.027854 -0.025097 -0.026848 0.384393 -0.027854 -0.026848 2 C 0.005922 -0.002613 -0.004907 -0.069529 0.005922 -0.004907 3 H -0.000215 -0.000039 -0.000034 -0.005409 -0.000077 0.004715 4 H -0.000077 -0.000165 0.004715 0.005791 -0.000215 -0.000034 5 H 0.000024 0.003266 -0.000209 -0.006083 0.000024 -0.000209 6 C 0.363029 0.359259 0.363802 -0.075479 -0.005869 0.005989 7 H 0.563713 -0.027738 -0.027428 -0.005869 0.004786 -0.000088 8 H -0.027738 0.565624 -0.025855 -0.001052 0.000050 -0.000061 9 H -0.027428 -0.025855 0.558244 0.005989 -0.000088 -0.000216 10 C -0.005869 -0.001052 0.005989 5.162032 0.363029 0.363802 11 H 0.004786 0.000050 -0.000088 0.363029 0.563713 -0.027428 12 H -0.000088 -0.000061 -0.000216 0.363802 -0.027428 0.558244 13 H 0.000050 0.000979 -0.000061 0.359259 -0.027738 -0.025855 14 O 0.000563 0.002862 0.000485 -0.044580 0.000563 0.000485 15 C -0.000043 -0.000040 0.000675 0.000662 -0.000043 0.000675 16 O 0.000011 0.000018 -0.000157 -0.000048 0.000011 -0.000157 17 H 0.000009 0.000004 -0.000030 -0.000134 0.000009 -0.000030 13 14 15 16 17 1 C -0.025097 0.178400 -0.012276 -0.009612 0.001120 2 C -0.002613 -0.037672 -0.009451 -0.040921 0.000109 3 H -0.000165 -0.000920 -0.000303 -0.011402 -0.000246 4 H -0.000039 -0.000920 -0.000303 -0.011402 -0.000246 5 H 0.003266 0.002738 0.000719 0.004741 0.000034 6 C -0.001052 -0.044580 0.000662 -0.000048 -0.000134 7 H 0.000050 0.000563 -0.000043 0.000011 0.000009 8 H 0.000979 0.002862 -0.000040 0.000018 0.000004 9 H -0.000061 0.000485 0.000675 -0.000157 -0.000030 10 C 0.359259 -0.044580 0.000662 -0.000048 -0.000134 11 H -0.027738 0.000563 -0.000043 0.000011 0.000009 12 H -0.025855 0.000485 0.000675 -0.000157 -0.000030 13 H 0.565624 0.002862 -0.000040 0.000018 0.000004 14 O 0.002862 8.329054 0.226937 -0.059086 -0.046332 15 C -0.000040 0.226937 4.594312 0.470213 0.348995 16 O 0.000018 -0.059086 0.470213 8.104394 -0.041979 17 H 0.000004 -0.046332 0.348995 -0.041979 0.552659 Mulliken charges: 1 1 C 0.288315 2 C -0.413292 3 H 0.163024 4 H 0.163024 5 H 0.115641 6 C -0.436774 7 H 0.151205 8 H 0.150598 9 H 0.151922 10 C -0.436774 11 H 0.151205 12 H 0.151922 13 H 0.150598 14 O -0.510859 15 C 0.378650 16 O -0.404594 17 H 0.186188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.288315 2 C 0.028397 6 C 0.016952 10 C 0.016952 14 O -0.510859 15 C 0.564838 16 O -0.404594 Electronic spatial extent (au): = 795.6607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0775 Y= 0.6734 Z= 0.0000 Tot= 1.2706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9642 YY= -40.2122 ZZ= -42.5441 XY= -4.7004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0574 YY= 2.6947 ZZ= 0.3627 XY= -4.7004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1019 YYY= -14.2396 ZZZ= 0.0000 XYY= 14.0401 XXY= -0.9453 XXZ= 0.0000 XZZ= -0.6017 YZZ= -5.1190 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.2059 YYYY= -550.8580 ZZZZ= -214.2477 XXXY= -24.2981 XXXZ= 0.0000 YYYX= -65.7909 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.2773 XXZZ= -75.7507 YYZZ= -134.0793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.0971 N-N= 3.246869589839D+02 E-N=-1.458427003258D+03 KE= 3.434391244411D+02 Symmetry A' KE= 2.919765479704D+02 Symmetry A" KE= 5.146257647069D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001221962 -0.002116498 0.021548981 2 6 -0.009163426 -0.015871519 -0.004435579 3 1 -0.007046432 -0.006757305 0.004827920 4 1 -0.002328783 -0.009481041 0.004827921 5 1 -0.003761443 -0.006515010 -0.001612742 6 6 0.015033057 0.011576511 -0.002979955 7 1 -0.003673415 0.000370229 -0.003762890 8 1 -0.001211510 -0.001790476 0.000615590 9 1 -0.004084962 0.001623428 -0.000404182 10 6 0.002509025 0.018807265 -0.002979955 11 1 0.002157335 -0.002996157 -0.003762890 12 1 0.003448411 -0.002725967 -0.000404181 13 1 -0.000944843 -0.001944437 0.000615590 14 8 0.027704980 0.047986432 0.029849417 15 6 -0.048007848 -0.083152024 0.079556471 16 8 0.033803871 0.058550015 -0.101339266 17 1 -0.003212056 -0.005563446 -0.020160252 ------------------------------------------------------------------- Cartesian Forces: Max 0.101339266 RMS 0.026848305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.185348801 RMS 0.031125791 Search for a local minimum. Step number 1 out of a maximum of 87 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 0.00369 0.00369 Eigenvalues --- 0.02353 0.04739 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05848 0.05848 Eigenvalues --- 0.15972 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-1.73933479D-01 EMin= 2.36824103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.17721851 RMS(Int)= 0.01423715 Iteration 2 RMS(Cart)= 0.02964841 RMS(Int)= 0.00038010 Iteration 3 RMS(Cart)= 0.00068391 RMS(Int)= 0.00017522 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017522 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00361 0.00000 0.00389 0.00389 2.91407 R2 2.91018 -0.00354 0.00000 -0.00382 -0.00382 2.90636 R3 2.91018 -0.00354 0.00000 -0.00382 -0.00382 2.90636 R4 2.83459 0.02344 0.00000 0.02334 0.02334 2.85793 R5 2.05980 -0.00503 0.00000 -0.00478 -0.00478 2.05502 R6 2.05980 -0.00503 0.00000 -0.00478 -0.00478 2.05502 R7 2.05980 0.00655 0.00000 0.00622 0.00622 2.06602 R8 2.05980 0.00376 0.00000 0.00357 0.00357 2.06337 R9 2.05980 0.00224 0.00000 0.00213 0.00213 2.06193 R10 2.05980 0.00312 0.00000 0.00296 0.00296 2.06276 R11 2.05980 0.00376 0.00000 0.00357 0.00357 2.06337 R12 2.05980 0.00312 0.00000 0.00296 0.00296 2.06276 R13 2.05980 0.00224 0.00000 0.00213 0.00213 2.06193 R14 2.83459 -0.05374 0.00000 -0.05350 -0.05350 2.78109 R15 2.40940 -0.11199 0.00000 -0.06030 -0.06030 2.34910 R16 2.05980 0.00066 0.00000 0.00063 0.00063 2.06043 A1 1.91063 -0.01526 0.00000 -0.02002 -0.01969 1.89094 A2 1.91063 -0.01526 0.00000 -0.02002 -0.01969 1.89094 A3 1.91063 0.05200 0.00000 0.09163 0.09187 2.00251 A4 1.91063 0.02234 0.00000 0.02174 0.02108 1.93171 A5 1.91063 -0.02191 0.00000 -0.03666 -0.03665 1.87398 A6 1.91063 -0.02191 0.00000 -0.03666 -0.03665 1.87398 A7 1.91063 0.01081 0.00000 0.01700 0.01687 1.92750 A8 1.91063 0.01081 0.00000 0.01700 0.01687 1.92750 A9 1.91063 -0.01155 0.00000 -0.01906 -0.01898 1.89166 A10 1.91063 -0.00354 0.00000 -0.00142 -0.00174 1.90889 A11 1.91063 -0.00326 0.00000 -0.00676 -0.00667 1.90396 A12 1.91063 -0.00326 0.00000 -0.00676 -0.00667 1.90396 A13 1.91063 0.00481 0.00000 0.00726 0.00724 1.91788 A14 1.91063 -0.00137 0.00000 -0.00221 -0.00220 1.90843 A15 1.91063 0.00378 0.00000 0.00565 0.00564 1.91627 A16 1.91063 -0.00189 0.00000 -0.00289 -0.00289 1.90774 A17 1.91063 -0.00364 0.00000 -0.00506 -0.00509 1.90555 A18 1.91063 -0.00168 0.00000 -0.00275 -0.00275 1.90789 A19 1.91063 0.00481 0.00000 0.00726 0.00724 1.91788 A20 1.91063 0.00378 0.00000 0.00565 0.00564 1.91627 A21 1.91063 -0.00137 0.00000 -0.00221 -0.00220 1.90843 A22 1.91063 -0.00364 0.00000 -0.00506 -0.00509 1.90555 A23 1.91063 -0.00189 0.00000 -0.00289 -0.00289 1.90774 A24 1.91063 -0.00168 0.00000 -0.00275 -0.00275 1.90789 A25 2.09440 0.18535 0.00000 0.21666 0.21666 2.31105 A26 2.09440 0.09155 0.00000 0.11516 0.11516 2.20956 A27 2.09440 -0.06756 0.00000 -0.08991 -0.08991 2.00448 A28 2.09440 -0.02399 0.00000 -0.02525 -0.02525 2.06914 D1 3.14159 -0.00011 0.00000 -0.00849 -0.00857 3.13303 D2 -1.04720 0.00879 0.00000 0.01059 0.01073 -1.03647 D3 1.04720 0.00434 0.00000 0.00105 0.00108 1.04828 D4 1.04720 -0.00879 0.00000 -0.01059 -0.01073 1.03647 D5 -3.14159 0.00011 0.00000 0.00849 0.00857 -3.13303 D6 -1.04720 -0.00434 0.00000 -0.00105 -0.00108 -1.04828 D7 -1.04720 -0.00445 0.00000 -0.00954 -0.00965 -1.05685 D8 1.04720 0.00445 0.00000 0.00954 0.00965 1.05685 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.01866 0.00000 0.03411 0.03414 -3.10745 D11 -1.04720 0.01845 0.00000 0.03366 0.03369 -1.01351 D12 1.04720 0.01787 0.00000 0.03240 0.03242 1.07962 D13 -1.04720 0.00431 0.00000 0.01063 0.01066 -1.03654 D14 1.04720 0.00410 0.00000 0.01019 0.01020 1.05740 D15 3.14159 0.00351 0.00000 0.00893 0.00893 -3.13266 D16 1.04720 -0.02226 0.00000 -0.04340 -0.04343 1.00377 D17 3.14159 -0.02247 0.00000 -0.04385 -0.04389 3.09770 D18 -1.04720 -0.02305 0.00000 -0.04511 -0.04516 -1.09235 D19 3.14159 -0.01866 0.00000 -0.03411 -0.03414 3.10745 D20 -1.04720 -0.01787 0.00000 -0.03240 -0.03242 -1.07962 D21 1.04720 -0.01845 0.00000 -0.03366 -0.03369 1.01351 D22 1.04720 -0.00431 0.00000 -0.01063 -0.01066 1.03654 D23 -3.14159 -0.00351 0.00000 -0.00893 -0.00893 3.13266 D24 -1.04720 -0.00410 0.00000 -0.01019 -0.01020 -1.05740 D25 -1.04720 0.02226 0.00000 0.04340 0.04343 -1.00377 D26 1.04720 0.02305 0.00000 0.04511 0.04516 1.09235 D27 -3.14159 0.02247 0.00000 0.04385 0.04389 -3.09770 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09440 -0.00026 0.00000 0.00914 0.00830 2.10270 D30 -2.09440 0.00026 0.00000 -0.00914 -0.00830 -2.10270 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.185349 0.000450 NO RMS Force 0.031126 0.000300 NO Maximum Displacement 0.840799 0.001800 NO RMS Displacement 0.200284 0.001200 NO Predicted change in Energy=-7.435714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011395 -0.019737 0.083033 2 6 0 -0.107913 -0.186910 1.612964 3 1 0 0.885319 -0.241322 2.052425 4 1 0 -0.651650 0.646048 2.052425 5 1 0 -0.644161 -1.115720 1.825183 6 6 0 -1.438069 0.039278 -0.488366 7 1 0 -1.399247 0.122833 -1.576361 8 1 0 -1.974689 -0.870704 -0.215371 9 1 0 -1.964009 0.904596 -0.080780 10 6 0 0.753050 -1.225766 -0.488366 11 1 0 0.806000 -1.150367 -1.576361 12 1 0 1.765408 -1.248584 -0.080780 13 1 0 0.233293 -2.145483 -0.215371 14 8 0 0.709606 1.229074 -0.372850 15 6 0 1.346593 2.332367 0.363936 16 8 0 1.417558 2.455282 1.598899 17 1 0 1.792571 3.104824 -0.263155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542061 0.000000 3 H 2.175247 1.087472 0.000000 4 H 2.175247 1.087472 1.774739 0.000000 5 H 2.153291 1.093292 1.776378 1.776378 0.000000 6 C 1.537979 2.497212 3.454343 2.728048 2.704962 7 H 2.167959 3.454748 4.303480 3.741757 3.697928 8 H 2.160489 2.700970 3.703872 3.032139 2.448306 9 H 2.166548 2.739571 3.739300 2.517876 3.075122 10 C 1.537979 2.497212 2.728048 3.454343 2.704962 11 H 2.167959 3.454748 3.741757 4.303480 3.697928 12 H 2.166548 2.739571 2.517876 3.739300 3.075122 13 H 2.160489 2.700970 3.032139 3.703872 2.448306 14 O 1.512349 2.572315 2.841636 2.841636 3.487419 15 C 2.730464 3.165820 3.112498 3.112498 4.241185 16 O 3.235039 3.050974 2.785792 2.785792 4.129642 17 H 3.624503 4.238770 4.169137 4.169137 5.302057 6 7 8 9 10 6 C 0.000000 7 H 1.091889 0.000000 8 H 1.091125 1.780602 0.000000 9 H 1.091565 1.779571 1.780427 0.000000 10 C 2.530087 2.763121 2.764264 3.476634 0.000000 11 H 2.763121 2.546400 3.108494 3.759333 1.091889 12 H 3.476634 3.759333 3.761546 4.306360 1.091565 13 H 2.764264 3.108494 2.549557 3.761546 1.091125 14 O 2.457940 2.668233 3.411642 2.709023 2.457940 15 C 3.706619 4.023237 4.650395 3.632684 3.706619 16 O 4.283498 4.843241 5.085381 4.081782 4.283498 17 H 4.459297 4.561193 5.477166 4.357311 4.459297 11 12 13 14 15 11 H 0.000000 12 H 1.779571 0.000000 13 H 1.780602 1.780427 0.000000 14 O 2.668233 2.709023 3.411642 0.000000 15 C 4.023237 3.632684 4.650395 1.471687 0.000000 16 O 4.843241 4.081782 5.085381 2.427463 1.243092 17 H 4.561193 4.357311 5.477166 2.168706 1.090334 16 17 16 O 0.000000 17 H 2.007432 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.062506 0.743519 0.000000 2 6 0 -1.468163 0.556424 0.000000 3 1 0 -1.784313 0.013082 -0.887369 4 1 0 -1.784313 0.013082 0.887369 5 1 0 -1.936298 1.544420 0.000000 6 6 0 0.454544 1.525408 1.265044 7 1 0 1.531932 1.702580 1.273200 8 1 0 -0.068577 2.482907 1.274779 9 1 0 0.178333 0.954062 2.153180 10 6 0 0.454544 1.525408 -1.265044 11 1 0 1.531932 1.702580 -1.273200 12 1 0 0.178333 0.954062 -2.153180 13 1 0 -0.068577 2.482907 -1.274779 14 8 0 0.857293 -0.543148 0.000000 15 6 0 0.454544 -1.958654 0.000000 16 8 0 -0.708177 -2.398379 0.000000 17 1 0 1.280780 -2.670105 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0664288 1.7125906 1.6429173 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.1379985424 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.23D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004074 Ang= 0.47 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") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.985987826 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0106 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 0.000864670 0.001497653 0.017299849 2 6 0.004651023 0.008055808 -0.008635201 3 1 0.002119515 0.000526613 0.004135258 4 1 -0.000603698 0.002098861 0.004135257 5 1 -0.000421721 -0.000730442 0.000597924 6 6 0.012428261 0.008813418 -0.003553854 7 1 -0.002567754 0.000478529 -0.002191091 8 1 -0.001400323 -0.001417339 -0.000002450 9 1 -0.002649892 0.000901139 -0.000269435 10 6 0.001418514 0.015169898 -0.003553854 11 1 0.001698295 -0.001984476 -0.002191091 12 1 0.002105355 -0.001844304 -0.000269435 13 1 -0.000527290 -0.001921385 -0.000002450 14 8 0.024122477 0.041781354 0.014150121 15 6 -0.029776108 -0.051573727 0.061533696 16 8 -0.006387262 -0.011063066 -0.063260902 17 1 -0.005074061 -0.008788533 -0.017922339 ------------------------------------------------------------------- Cartesian Forces: Max 0.063260902 RMS 0.017430367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081224448 RMS 0.013732435 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-02 DEPred=-7.44D-02 R= 3.98D-01 Trust test= 3.98D-01 RLast= 3.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.02396 0.04891 0.05383 0.05558 0.05657 Eigenvalues --- 0.05657 0.05707 0.05707 0.05787 0.06732 Eigenvalues --- 0.15580 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16242 0.16393 0.22233 0.28350 0.28517 Eigenvalues --- 0.28519 0.28708 0.32131 0.34785 0.34802 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.68725 0.97663 RFO step: Lambda=-4.80174165D-02 EMin= 2.36822881D-03 Quartic linear search produced a step of 0.14617. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.08427018 RMS(Int)= 0.00328511 Iteration 2 RMS(Cart)= 0.00475610 RMS(Int)= 0.00033856 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00033853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033853 ClnCor: largest displacement from symmetrization is 4.78D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91407 -0.00121 0.00057 -0.00194 -0.00137 2.91270 R2 2.90636 -0.00282 -0.00056 -0.00855 -0.00911 2.89725 R3 2.90636 -0.00282 -0.00056 -0.00855 -0.00911 2.89725 R4 2.85793 -0.03099 0.00341 -0.06553 -0.06212 2.79580 R5 2.05502 0.00358 -0.00070 0.00645 0.00576 2.06078 R6 2.05502 0.00358 -0.00070 0.00645 0.00576 2.06078 R7 2.06602 0.00095 0.00091 0.00392 0.00483 2.07085 R8 2.06337 0.00213 0.00052 0.00574 0.00626 2.06963 R9 2.06193 0.00187 0.00031 0.00473 0.00504 2.06697 R10 2.06276 0.00189 0.00043 0.00503 0.00546 2.06822 R11 2.06337 0.00213 0.00052 0.00574 0.00626 2.06963 R12 2.06276 0.00189 0.00043 0.00503 0.00546 2.06822 R13 2.06193 0.00187 0.00031 0.00473 0.00504 2.06697 R14 2.78109 -0.08122 -0.00782 -0.20630 -0.21412 2.56697 R15 2.34910 -0.06430 -0.00881 -0.08561 -0.09443 2.25467 R16 2.06043 0.00200 0.00009 0.00459 0.00468 2.06511 A1 1.89094 0.00392 -0.00288 0.02525 0.02212 1.91306 A2 1.89094 0.00392 -0.00288 0.02525 0.02212 1.91306 A3 2.00251 -0.00254 0.01343 0.02285 0.03700 2.03951 A4 1.93171 0.00041 0.00308 0.01326 0.01471 1.94643 A5 1.87398 -0.00289 -0.00536 -0.04348 -0.04919 1.82479 A6 1.87398 -0.00289 -0.00536 -0.04348 -0.04919 1.82479 A7 1.92750 0.00332 0.00247 0.02063 0.02289 1.95040 A8 1.92750 0.00332 0.00247 0.02063 0.02289 1.95040 A9 1.89166 -0.00048 -0.00277 -0.01001 -0.01267 1.87899 A10 1.90889 -0.00357 -0.00025 -0.01390 -0.01461 1.89428 A11 1.90396 -0.00133 -0.00098 -0.00897 -0.00983 1.89413 A12 1.90396 -0.00133 -0.00098 -0.00897 -0.00983 1.89413 A13 1.91788 0.00335 0.00106 0.01731 0.01829 1.93617 A14 1.90843 -0.00016 -0.00032 -0.00220 -0.00251 1.90592 A15 1.91627 0.00232 0.00082 0.01195 0.01270 1.92897 A16 1.90774 -0.00166 -0.00042 -0.00832 -0.00874 1.89901 A17 1.90555 -0.00251 -0.00074 -0.01104 -0.01195 1.89359 A18 1.90789 -0.00138 -0.00040 -0.00791 -0.00830 1.89959 A19 1.91788 0.00335 0.00106 0.01731 0.01829 1.93617 A20 1.91627 0.00232 0.00082 0.01195 0.01270 1.92897 A21 1.90843 -0.00016 -0.00032 -0.00220 -0.00251 1.90592 A22 1.90555 -0.00251 -0.00074 -0.01104 -0.01195 1.89359 A23 1.90774 -0.00166 -0.00042 -0.00832 -0.00874 1.89901 A24 1.90789 -0.00138 -0.00040 -0.00791 -0.00830 1.89959 A25 2.31105 -0.03821 0.03167 -0.04137 -0.00970 2.30135 A26 2.20956 0.00550 0.01683 0.05672 0.07356 2.28311 A27 2.00448 -0.02386 -0.01314 -0.12882 -0.14197 1.86252 A28 2.06914 0.01836 -0.00369 0.07210 0.06841 2.13755 D1 3.13303 0.00255 -0.00125 0.01761 0.01610 -3.13405 D2 -1.03647 0.00246 0.00157 0.02739 0.02901 -1.00746 D3 1.04828 0.00251 0.00016 0.02250 0.02256 1.07084 D4 1.03647 -0.00246 -0.00157 -0.02739 -0.02901 1.00746 D5 -3.13303 -0.00255 0.00125 -0.01761 -0.01610 3.13405 D6 -1.04828 -0.00251 -0.00016 -0.02250 -0.02256 -1.07084 D7 -1.05685 0.00005 -0.00141 -0.00489 -0.00645 -1.06330 D8 1.05685 -0.00005 0.00141 0.00489 0.00645 1.06330 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.10745 -0.00326 0.00499 -0.01325 -0.00842 -3.11587 D11 -1.01351 -0.00334 0.00492 -0.01421 -0.00949 -1.02300 D12 1.07962 -0.00371 0.00474 -0.01795 -0.01346 1.06615 D13 -1.03654 0.00416 0.00156 0.04069 0.04241 -0.99413 D14 1.05740 0.00407 0.00149 0.03973 0.04135 1.09874 D15 -3.13266 0.00370 0.00131 0.03599 0.03737 -3.09529 D16 1.00377 -0.00077 -0.00635 -0.02954 -0.03576 0.96801 D17 3.09770 -0.00085 -0.00642 -0.03049 -0.03682 3.06088 D18 -1.09235 -0.00122 -0.00660 -0.03423 -0.04080 -1.13315 D19 3.10745 0.00326 -0.00499 0.01325 0.00842 3.11587 D20 -1.07962 0.00371 -0.00474 0.01795 0.01346 -1.06615 D21 1.01351 0.00334 -0.00492 0.01421 0.00949 1.02300 D22 1.03654 -0.00416 -0.00156 -0.04069 -0.04241 0.99413 D23 3.13266 -0.00370 -0.00131 -0.03599 -0.03737 3.09529 D24 -1.05740 -0.00407 -0.00149 -0.03973 -0.04135 -1.09874 D25 -1.00377 0.00077 0.00635 0.02954 0.03576 -0.96801 D26 1.09235 0.00122 0.00660 0.03423 0.04080 1.13315 D27 -3.09770 0.00085 0.00642 0.03049 0.03682 -3.06088 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.10270 0.00129 0.00121 0.01532 0.01508 2.11777 D30 -2.10270 -0.00129 -0.00121 -0.01532 -0.01508 -2.11777 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081224 0.000450 NO RMS Force 0.013732 0.000300 NO Maximum Displacement 0.362867 0.001800 NO RMS Displacement 0.087156 0.001200 NO Predicted change in Energy=-2.113393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006014 -0.010417 0.130259 2 6 0 -0.119387 -0.206785 1.654824 3 1 0 0.860967 -0.279211 2.126934 4 1 0 -0.672287 0.606014 2.126934 5 1 0 -0.660264 -1.143610 1.830003 6 6 0 -1.408225 0.095799 -0.480554 7 1 0 -1.353550 0.209887 -1.568424 8 1 0 -1.971172 -0.813019 -0.249199 9 1 0 -1.942393 0.957147 -0.067545 10 6 0 0.787077 -1.171659 -0.480554 11 1 0 0.858543 -1.067265 -1.568424 12 1 0 1.800110 -1.203588 -0.067545 13 1 0 0.281490 -2.113594 -0.249199 14 8 0 0.695924 1.205375 -0.336627 15 6 0 1.285615 2.226751 0.337354 16 8 0 1.400122 2.425082 1.508291 17 1 0 1.681708 2.912803 -0.415427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541334 0.000000 3 H 2.193312 1.090518 0.000000 4 H 2.193312 1.090518 1.770450 0.000000 5 H 2.145064 1.095845 1.774683 1.774683 0.000000 6 C 1.533157 2.512469 3.476904 2.756976 2.726583 7 H 2.179429 3.476507 4.335779 3.778453 3.723158 8 H 2.156387 2.724321 3.735234 3.057248 2.480091 9 H 2.173676 2.764894 3.768706 2.559726 3.107688 10 C 1.533157 2.512469 2.756976 3.476904 2.726583 11 H 2.179429 3.476507 3.778453 4.335779 3.723158 12 H 2.173676 2.764894 2.559726 3.768706 3.107688 13 H 2.156387 2.724321 3.057248 3.735234 2.480091 14 O 1.479476 2.573869 2.881036 2.881036 3.471493 15 C 2.591547 3.103523 3.108500 3.108500 4.168187 16 O 3.131747 3.042548 2.826058 2.826058 4.133310 17 H 3.419267 4.154721 4.162471 4.162471 5.194350 6 7 8 9 10 6 C 0.000000 7 H 1.095201 0.000000 8 H 1.093794 1.779930 0.000000 9 H 1.094455 1.777012 1.779696 0.000000 10 C 2.534917 2.770274 2.791072 3.486029 0.000000 11 H 2.770274 2.554305 3.132456 3.767774 1.095201 12 H 3.486029 3.767774 3.795802 4.321470 1.094455 13 H 2.791072 3.132456 2.601150 3.795802 1.093794 14 O 2.383132 2.590109 3.345887 2.663594 2.383132 15 C 3.530822 3.829481 4.493430 3.492259 3.530822 16 O 4.155463 4.685720 4.993965 3.976241 4.155463 17 H 4.181798 4.224683 5.220432 4.132761 4.181798 11 12 13 14 15 11 H 0.000000 12 H 1.777012 0.000000 13 H 1.779930 1.779696 0.000000 14 O 2.590109 2.663594 3.345887 0.000000 15 C 3.829481 3.492259 4.493430 1.358380 0.000000 16 O 4.685720 3.976241 4.993965 2.321056 1.193122 17 H 4.224683 4.132761 5.220432 1.973142 1.092810 16 17 16 O 0.000000 17 H 2.004458 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.018940 0.713552 0.000000 2 6 0 -1.514199 0.554822 0.000000 3 1 0 -1.865448 0.023569 -0.885225 4 1 0 -1.865448 0.023569 0.885225 5 1 0 -1.952377 1.559251 0.000000 6 6 0 0.459465 1.455211 1.267459 7 1 0 1.544603 1.603016 1.277153 8 1 0 -0.029851 2.432891 1.300575 9 1 0 0.178227 0.888824 2.160735 10 6 0 0.459465 1.455211 -1.267459 11 1 0 1.544603 1.603016 -1.277153 12 1 0 0.178227 0.888824 -2.160735 13 1 0 -0.029851 2.432891 -1.300575 14 8 0 0.819646 -0.530522 0.000000 15 6 0 0.459465 -1.840279 0.000000 16 8 0 -0.617997 -2.352741 0.000000 17 1 0 1.385304 -2.420844 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0405956 1.8203985 1.7414192 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.3048005974 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.09D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004811 Ang= -0.55 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") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.005029030 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0094 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 -0.000521881 -0.000903924 0.005712501 2 6 0.003575769 0.006193413 -0.004903427 3 1 0.001361885 0.000520577 0.001039551 4 1 -0.000230109 0.001439716 0.001039551 5 1 0.000218290 0.000378090 0.000265592 6 6 0.003064375 0.000484838 -0.001292748 7 1 -0.000043321 -0.000060137 0.000444324 8 1 -0.001899240 -0.000174176 -0.000618714 9 1 -0.000492827 -0.000212545 0.000289811 10 6 -0.001112305 0.002896246 -0.001292748 11 1 -0.000030420 -0.000067586 0.000444324 12 1 0.000062344 -0.000533074 0.000289811 13 1 0.000798780 -0.001731878 -0.000618713 14 8 0.004169926 0.007222524 0.001506942 15 6 -0.008037468 -0.013921304 -0.017672055 16 8 -0.002225000 -0.003853811 0.022363596 17 1 0.001341203 0.002323031 -0.006997602 ------------------------------------------------------------------- Cartesian Forces: Max 0.022363596 RMS 0.005175341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030526196 RMS 0.005339430 Search for a local minimum. Step number 3 out of a maximum of 87 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= -1.90D-02 DEPred=-2.11D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0516D+00 Trust test= 9.01D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.02513 0.04684 0.05195 0.05327 0.05499 Eigenvalues --- 0.05502 0.05661 0.05661 0.05775 0.07214 Eigenvalues --- 0.15670 0.15934 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.16389 0.16730 0.22650 0.27842 0.28519 Eigenvalues --- 0.28529 0.29179 0.32139 0.34785 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35160 0.79724 0.94436 RFO step: Lambda=-2.79365755D-03 EMin= 2.36824103D-03 Quartic linear search produced a step of 0.03786. Iteration 1 RMS(Cart)= 0.02405567 RMS(Int)= 0.00017200 Iteration 2 RMS(Cart)= 0.00021628 RMS(Int)= 0.00004092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004092 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91270 -0.00398 -0.00005 -0.01143 -0.01149 2.90121 R2 2.89725 -0.00010 -0.00034 0.00004 -0.00031 2.89694 R3 2.89725 -0.00010 -0.00034 0.00004 -0.00031 2.89694 R4 2.79580 -0.00877 -0.00235 -0.00490 -0.00725 2.78855 R5 2.06078 0.00164 0.00022 0.00165 0.00186 2.06264 R6 2.06078 0.00164 0.00022 0.00165 0.00186 2.06264 R7 2.07085 -0.00039 0.00018 0.00018 0.00036 2.07121 R8 2.06963 -0.00045 0.00024 -0.00120 -0.00096 2.06867 R9 2.06697 0.00099 0.00019 0.00244 0.00263 2.06960 R10 2.06822 0.00018 0.00021 0.00046 0.00066 2.06888 R11 2.06963 -0.00045 0.00024 -0.00120 -0.00096 2.06867 R12 2.06822 0.00018 0.00021 0.00046 0.00066 2.06888 R13 2.06697 0.00099 0.00019 0.00244 0.00263 2.06960 R14 2.56697 -0.01663 -0.00811 -0.02537 -0.03348 2.53349 R15 2.25467 0.02110 -0.00358 0.02777 0.02420 2.27887 R16 2.06511 0.00676 0.00018 0.01767 0.01785 2.08296 A1 1.91306 0.00305 0.00084 0.01175 0.01250 1.92556 A2 1.91306 0.00305 0.00084 0.01175 0.01250 1.92556 A3 2.03951 -0.00688 0.00140 -0.01100 -0.00950 2.03001 A4 1.94643 -0.00296 0.00056 -0.00051 -0.00021 1.94622 A5 1.82479 0.00168 -0.00186 -0.00679 -0.00864 1.81614 A6 1.82479 0.00168 -0.00186 -0.00679 -0.00864 1.81614 A7 1.95040 0.00016 0.00087 0.00507 0.00591 1.95631 A8 1.95040 0.00016 0.00087 0.00507 0.00591 1.95631 A9 1.87899 0.00055 -0.00048 -0.00488 -0.00535 1.87364 A10 1.89428 -0.00063 -0.00055 0.00049 -0.00012 1.89415 A11 1.89413 -0.00012 -0.00037 -0.00313 -0.00349 1.89064 A12 1.89413 -0.00012 -0.00037 -0.00313 -0.00349 1.89064 A13 1.93617 -0.00041 0.00069 -0.00287 -0.00219 1.93398 A14 1.90592 0.00250 -0.00010 0.01480 0.01470 1.92061 A15 1.92897 -0.00003 0.00048 -0.00071 -0.00024 1.92873 A16 1.89901 -0.00093 -0.00033 -0.00379 -0.00413 1.89487 A17 1.89359 0.00003 -0.00045 -0.00118 -0.00165 1.89195 A18 1.89959 -0.00122 -0.00031 -0.00654 -0.00687 1.89273 A19 1.93617 -0.00041 0.00069 -0.00287 -0.00219 1.93398 A20 1.92897 -0.00003 0.00048 -0.00071 -0.00024 1.92873 A21 1.90592 0.00250 -0.00010 0.01480 0.01470 1.92061 A22 1.89359 0.00003 -0.00045 -0.00118 -0.00165 1.89195 A23 1.89901 -0.00093 -0.00033 -0.00379 -0.00413 1.89487 A24 1.89959 -0.00122 -0.00031 -0.00654 -0.00687 1.89273 A25 2.30135 -0.03053 -0.00037 -0.02589 -0.02626 2.27509 A26 2.28311 -0.01081 0.00278 -0.01221 -0.00943 2.27369 A27 1.86252 0.00208 -0.00538 -0.00674 -0.01212 1.85040 A28 2.13755 0.00873 0.00259 0.01896 0.02155 2.15910 D1 -3.13405 0.00043 0.00061 0.00339 0.00404 -3.13001 D2 -1.00746 -0.00015 0.00110 0.01130 0.01248 -0.99498 D3 1.07084 0.00014 0.00085 0.00735 0.00826 1.07910 D4 1.00746 0.00015 -0.00110 -0.01130 -0.01248 0.99498 D5 3.13405 -0.00043 -0.00061 -0.00339 -0.00404 3.13001 D6 -1.07084 -0.00014 -0.00085 -0.00735 -0.00826 -1.07910 D7 -1.06330 0.00029 -0.00024 -0.00396 -0.00422 -1.06752 D8 1.06330 -0.00029 0.00024 0.00396 0.00422 1.06752 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.11587 -0.00340 -0.00032 -0.03053 -0.03086 3.13645 D11 -1.02300 -0.00321 -0.00036 -0.02751 -0.02788 -1.05088 D12 1.06615 -0.00315 -0.00051 -0.02668 -0.02720 1.03895 D13 -0.99413 0.00056 0.00161 -0.00803 -0.00643 -1.00056 D14 1.09874 0.00075 0.00157 -0.00501 -0.00345 1.09529 D15 -3.09529 0.00081 0.00141 -0.00418 -0.00277 -3.09806 D16 0.96801 0.00209 -0.00135 -0.01977 -0.02111 0.94690 D17 3.06088 0.00229 -0.00139 -0.01675 -0.01813 3.04275 D18 -1.13315 0.00235 -0.00154 -0.01592 -0.01745 -1.15060 D19 3.11587 0.00340 0.00032 0.03053 0.03086 -3.13645 D20 -1.06615 0.00315 0.00051 0.02668 0.02720 -1.03895 D21 1.02300 0.00321 0.00036 0.02751 0.02788 1.05088 D22 0.99413 -0.00056 -0.00161 0.00803 0.00643 1.00056 D23 3.09529 -0.00081 -0.00141 0.00418 0.00277 3.09806 D24 -1.09874 -0.00075 -0.00157 0.00501 0.00345 -1.09529 D25 -0.96801 -0.00209 0.00135 0.01977 0.02111 -0.94690 D26 1.13315 -0.00235 0.00154 0.01592 0.01745 1.15060 D27 -3.06088 -0.00229 0.00139 0.01675 0.01813 -3.04275 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.11777 0.00094 0.00057 0.00318 0.00372 2.12150 D30 -2.11777 -0.00094 -0.00057 -0.00318 -0.00372 -2.12150 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030526 0.000450 NO RMS Force 0.005339 0.000300 NO Maximum Displacement 0.107720 0.001800 NO RMS Displacement 0.024121 0.001200 NO Predicted change in Energy=-1.483268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007282 -0.012614 0.133504 2 6 0 -0.105685 -0.183051 1.656093 3 1 0 0.877181 -0.252653 2.125682 4 1 0 -0.657395 0.633334 2.125682 5 1 0 -0.645400 -1.117865 1.846170 6 6 0 -1.407156 0.097201 -0.481614 7 1 0 -1.346048 0.224274 -1.567187 8 1 0 -1.982980 -0.809688 -0.268513 9 1 0 -1.943874 0.954677 -0.062964 10 6 0 0.787756 -1.170032 -0.481614 11 1 0 0.867251 -1.053575 -1.567187 12 1 0 1.798712 -1.206105 -0.062964 13 1 0 0.290280 -2.122155 -0.268513 14 8 0 0.690565 1.196094 -0.345600 15 6 0 1.266947 2.194417 0.338882 16 8 0 1.367211 2.368079 1.528019 17 1 0 1.668181 2.889373 -0.416775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535256 0.000000 3 H 2.192868 1.091505 0.000000 4 H 2.192868 1.091505 1.771975 0.000000 5 H 2.135884 1.096037 1.773406 1.773406 0.000000 6 C 1.532995 2.518365 3.484047 2.765425 2.734088 7 H 2.177329 3.477636 4.336761 3.778738 3.734067 8 H 2.168023 2.760619 3.771336 3.093810 2.521107 9 H 2.173623 2.761978 3.769107 2.558997 3.102621 10 C 1.532995 2.518365 2.765425 3.484047 2.734088 11 H 2.177329 3.477636 3.778738 4.336761 3.734067 12 H 2.173623 2.761978 2.558997 3.769107 3.102621 13 H 2.168023 2.760619 3.093810 3.771336 2.521107 14 O 1.475637 2.557895 2.870702 2.870702 3.455873 15 C 2.556722 3.044917 3.054951 3.054951 4.110985 16 O 3.082467 2.948574 2.732319 2.732319 4.037775 17 H 3.395808 4.108914 4.118507 4.118507 5.150876 6 7 8 9 10 6 C 0.000000 7 H 1.094692 0.000000 8 H 1.095186 1.778009 0.000000 9 H 1.094806 1.775830 1.776728 0.000000 10 C 2.534466 2.770502 2.802185 3.485895 0.000000 11 H 2.770502 2.555698 3.141633 3.768048 1.094692 12 H 3.485895 3.768048 3.807964 4.321565 1.094806 13 H 2.802185 3.141633 2.624935 3.807964 1.095186 14 O 2.372024 2.566028 3.343194 2.660532 2.372024 15 C 3.496049 3.787124 4.467169 3.465228 3.496049 16 O 4.110064 4.640903 4.954746 3.936015 4.110064 17 H 4.154290 4.184708 5.199616 4.112805 4.154290 11 12 13 14 15 11 H 0.000000 12 H 1.775830 0.000000 13 H 1.778009 1.776728 0.000000 14 O 2.566028 2.660532 3.343194 0.000000 15 C 3.787124 3.465228 4.467169 1.340665 0.000000 16 O 4.640903 3.936015 4.954746 2.311244 1.205926 17 H 4.184708 4.112805 5.199616 1.956526 1.102256 16 17 16 O 0.000000 17 H 2.035817 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.016739 0.705648 0.000000 2 6 0 -1.506343 0.512696 0.000000 3 1 0 -1.852227 -0.022816 -0.885987 4 1 0 -1.852227 -0.022816 0.885987 5 1 0 -1.962115 1.509476 0.000000 6 6 0 0.459726 1.445890 1.267233 7 1 0 1.545723 1.583185 1.277849 8 1 0 -0.016784 2.430940 1.312467 9 1 0 0.173989 0.881511 2.160783 10 6 0 0.459726 1.445890 -1.267233 11 1 0 1.545723 1.583185 -1.277849 12 1 0 0.173989 0.881511 -2.160783 13 1 0 -0.016784 2.430940 -1.312467 14 8 0 0.831864 -0.524423 0.000000 15 6 0 0.459726 -1.812404 0.000000 16 8 0 -0.640594 -2.305915 0.000000 17 1 0 1.393107 -2.398723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0325708 1.8620694 1.7786530 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.6919561090 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.06D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000105 Ang= -0.01 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') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.006994075 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0094 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 -0.000947398 -0.001640942 0.002525177 2 6 0.001818645 0.003149985 -0.002017672 3 1 0.000572421 0.000806723 0.000239239 4 1 0.000412432 0.000899093 0.000239239 5 1 -0.000007997 -0.000013851 0.000407272 6 6 0.000740550 -0.000266045 -0.000374744 7 1 0.000162208 -0.000056664 0.000155596 8 1 -0.000424499 0.000024233 -0.000158722 9 1 -0.000179867 -0.000049067 0.000164864 10 6 -0.000600677 0.000508312 -0.000374744 11 1 -0.000130177 0.000112144 0.000155596 12 1 0.000047440 -0.000180303 0.000164864 13 1 0.000233236 -0.000355511 -0.000158722 14 8 0.000769472 0.001332764 -0.002272643 15 6 -0.001135296 -0.001966391 -0.000243603 16 8 -0.002072548 -0.003589759 0.001174128 17 1 0.000742057 0.001285280 0.000374874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003589759 RMS 0.001131713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021708755 RMS 0.002956197 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.97D-03 DEPred=-1.48D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3723D-01 Trust test= 1.32D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.00369 Eigenvalues --- 0.02534 0.04443 0.05248 0.05277 0.05501 Eigenvalues --- 0.05506 0.05574 0.05575 0.05792 0.07476 Eigenvalues --- 0.15549 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16231 Eigenvalues --- 0.16759 0.17763 0.22708 0.27668 0.28519 Eigenvalues --- 0.28533 0.30661 0.34512 0.34709 0.34804 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34840 0.36185 0.48922 0.86663 RFO step: Lambda=-1.09726917D-03 EMin= 2.36824103D-03 Quartic linear search produced a step of 0.52474. Iteration 1 RMS(Cart)= 0.03691179 RMS(Int)= 0.00057672 Iteration 2 RMS(Cart)= 0.00080448 RMS(Int)= 0.00004307 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004307 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90121 -0.00184 -0.00603 -0.00489 -0.01092 2.89029 R2 2.89694 -0.00021 -0.00016 -0.00106 -0.00122 2.89572 R3 2.89694 -0.00021 -0.00016 -0.00106 -0.00122 2.89572 R4 2.78855 -0.00290 -0.00381 0.00635 0.00254 2.79109 R5 2.06264 0.00057 0.00098 -0.00059 0.00038 2.06303 R6 2.06264 0.00057 0.00098 -0.00059 0.00038 2.06303 R7 2.07121 0.00009 0.00019 0.00170 0.00189 2.07310 R8 2.06867 -0.00015 -0.00050 -0.00011 -0.00061 2.06806 R9 2.06960 0.00017 0.00138 0.00003 0.00141 2.07101 R10 2.06888 0.00011 0.00035 0.00051 0.00085 2.06974 R11 2.06867 -0.00015 -0.00050 -0.00011 -0.00061 2.06806 R12 2.06888 0.00011 0.00035 0.00051 0.00085 2.06974 R13 2.06960 0.00017 0.00138 0.00003 0.00141 2.07101 R14 2.53349 -0.00357 -0.01757 0.00571 -0.01185 2.52163 R15 2.27887 0.00047 0.01270 -0.00758 0.00511 2.28398 R16 2.08296 0.00082 0.00937 -0.00154 0.00783 2.09079 A1 1.92556 0.00179 0.00656 0.00425 0.01071 1.93627 A2 1.92556 0.00179 0.00656 0.00425 0.01071 1.93627 A3 2.03001 -0.00489 -0.00498 -0.01317 -0.01807 2.01194 A4 1.94622 -0.00210 -0.00011 -0.00109 -0.00143 1.94479 A5 1.81614 0.00160 -0.00454 0.00270 -0.00179 1.81435 A6 1.81614 0.00160 -0.00454 0.00270 -0.00179 1.81435 A7 1.95631 -0.00035 0.00310 -0.00102 0.00207 1.95838 A8 1.95631 -0.00035 0.00310 -0.00102 0.00207 1.95838 A9 1.87364 0.00089 -0.00281 0.00390 0.00110 1.87474 A10 1.89415 -0.00028 -0.00006 -0.00460 -0.00469 1.88947 A11 1.89064 0.00007 -0.00183 0.00153 -0.00030 1.89034 A12 1.89064 0.00007 -0.00183 0.00153 -0.00030 1.89034 A13 1.93398 -0.00036 -0.00115 -0.00189 -0.00304 1.93094 A14 1.92061 0.00063 0.00771 0.00099 0.00869 1.92931 A15 1.92873 0.00003 -0.00013 0.00120 0.00106 1.92979 A16 1.89487 -0.00014 -0.00217 -0.00031 -0.00247 1.89240 A17 1.89195 0.00014 -0.00086 0.00129 0.00043 1.89237 A18 1.89273 -0.00032 -0.00360 -0.00130 -0.00492 1.88781 A19 1.93398 -0.00036 -0.00115 -0.00189 -0.00304 1.93094 A20 1.92873 0.00003 -0.00013 0.00120 0.00106 1.92979 A21 1.92061 0.00063 0.00771 0.00099 0.00869 1.92931 A22 1.89195 0.00014 -0.00086 0.00129 0.00043 1.89237 A23 1.89487 -0.00014 -0.00217 -0.00031 -0.00247 1.89240 A24 1.89273 -0.00032 -0.00360 -0.00130 -0.00492 1.88781 A25 2.27509 -0.02171 -0.01378 -0.03347 -0.04725 2.22785 A26 2.27369 -0.00741 -0.00495 -0.00980 -0.01474 2.25894 A27 1.85040 0.00505 -0.00636 0.02231 0.01595 1.86635 A28 2.15910 0.00236 0.01131 -0.01251 -0.00120 2.15790 D1 -3.13001 0.00034 0.00212 0.00601 0.00821 -3.12180 D2 -0.99498 -0.00054 0.00655 -0.00151 0.00514 -0.98984 D3 1.07910 -0.00010 0.00433 0.00225 0.00668 1.08577 D4 0.99498 0.00054 -0.00655 0.00151 -0.00514 0.98984 D5 3.13001 -0.00034 -0.00212 -0.00601 -0.00821 3.12180 D6 -1.07910 0.00010 -0.00433 -0.00225 -0.00668 -1.08577 D7 -1.06752 0.00044 -0.00222 0.00376 0.00154 -1.06598 D8 1.06752 -0.00044 0.00222 -0.00376 -0.00154 1.06598 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13645 -0.00204 -0.01619 0.00797 -0.00822 3.12823 D11 -1.05088 -0.00203 -0.01463 0.00702 -0.00761 -1.05849 D12 1.03895 -0.00201 -0.01427 0.00680 -0.00747 1.03148 D13 -1.00056 0.00005 -0.00337 0.01569 0.01230 -0.98826 D14 1.09529 0.00006 -0.00181 0.01474 0.01291 1.10821 D15 -3.09806 0.00009 -0.00145 0.01452 0.01305 -3.08500 D16 0.94690 0.00184 -0.01108 0.01976 0.00870 0.95560 D17 3.04275 0.00185 -0.00951 0.01881 0.00931 3.05206 D18 -1.15060 0.00188 -0.00916 0.01859 0.00945 -1.14115 D19 -3.13645 0.00204 0.01619 -0.00797 0.00822 -3.12823 D20 -1.03895 0.00201 0.01427 -0.00680 0.00747 -1.03148 D21 1.05088 0.00203 0.01463 -0.00702 0.00761 1.05849 D22 1.00056 -0.00005 0.00337 -0.01569 -0.01230 0.98826 D23 3.09806 -0.00009 0.00145 -0.01452 -0.01305 3.08500 D24 -1.09529 -0.00006 0.00181 -0.01474 -0.01291 -1.10821 D25 -0.94690 -0.00184 0.01108 -0.01976 -0.00870 -0.95560 D26 1.15060 -0.00188 0.00916 -0.01859 -0.00945 1.14115 D27 -3.04275 -0.00185 0.00951 -0.01881 -0.00931 -3.05206 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12150 0.00051 0.00195 -0.00050 0.00152 2.12301 D30 -2.12150 -0.00051 -0.00195 0.00050 -0.00152 -2.12301 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021709 0.000450 NO RMS Force 0.002956 0.000300 NO Maximum Displacement 0.164869 0.001800 NO RMS Displacement 0.037320 0.001200 NO Predicted change in Energy=-8.203104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008361 -0.014481 0.124905 2 6 0 -0.085959 -0.148886 1.646489 3 1 0 0.902398 -0.206314 2.106575 4 1 0 -0.629872 0.678342 2.106575 5 1 0 -0.623292 -1.079574 1.866907 6 6 0 -1.408938 0.091818 -0.487617 7 1 0 -1.347142 0.201362 -1.574735 8 1 0 -1.996138 -0.805782 -0.262724 9 1 0 -1.941513 0.958696 -0.082058 10 6 0 0.783986 -1.174267 -0.487617 11 1 0 0.847956 -1.065978 -1.574735 12 1 0 1.801011 -1.202052 -0.082058 13 1 0 0.300242 -2.131597 -0.262724 14 8 0 0.687979 1.191614 -0.366952 15 6 0 1.248157 2.161872 0.357893 16 8 0 1.316840 2.280834 1.558694 17 1 0 1.670912 2.894104 -0.355716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529478 0.000000 3 H 2.189359 1.091708 0.000000 4 H 2.189359 1.091708 1.769313 0.000000 5 H 2.132401 1.097038 1.774191 1.774191 0.000000 6 C 1.532351 2.522424 3.487261 2.771423 2.744665 7 H 2.174328 3.477001 4.333436 3.780744 3.742947 8 H 2.174321 2.779459 3.791365 3.111733 2.548528 9 H 2.174163 2.767253 3.772955 2.566927 3.112991 10 C 1.532351 2.522424 2.771423 3.487261 2.744665 11 H 2.174328 3.477001 3.780744 4.333436 3.742947 12 H 2.174163 2.767253 2.566927 3.772955 3.112991 13 H 2.174321 2.779459 3.111733 3.791365 2.548528 14 O 1.476983 2.539658 2.849300 2.849300 3.444975 15 C 2.523814 2.963098 2.964076 2.964076 4.035644 16 O 3.013367 2.806972 2.580280 2.580280 3.892487 17 H 3.392760 4.044157 4.033123 4.033123 5.098386 6 7 8 9 10 6 C 0.000000 7 H 1.094369 0.000000 8 H 1.095932 1.776768 0.000000 9 H 1.095258 1.776207 1.774543 0.000000 10 C 2.532171 2.759690 2.813441 3.484588 0.000000 11 H 2.759690 2.534681 3.142920 3.756131 1.094369 12 H 3.484588 3.756131 3.822043 4.321494 1.095258 13 H 2.813441 3.142920 2.651631 3.822043 1.095932 14 O 2.370900 2.565357 3.347377 2.655116 2.370900 15 C 3.472775 3.783415 4.440449 3.437322 3.472775 16 O 4.050808 4.608620 4.880634 3.880333 4.050808 17 H 4.166015 4.224396 5.210092 4.107348 4.166015 11 12 13 14 15 11 H 0.000000 12 H 1.776207 0.000000 13 H 1.776768 1.774543 0.000000 14 O 2.565357 2.655116 3.347377 0.000000 15 C 3.783415 3.437322 4.440449 1.334392 0.000000 16 O 4.608620 3.880333 4.880634 2.299995 1.208632 17 H 4.224396 4.107348 5.210092 1.965899 1.106401 16 17 16 O 0.000000 17 H 2.041183 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.021318 0.696393 0.000000 2 6 0 -1.487913 0.448352 0.000000 3 1 0 -1.815788 -0.100927 -0.884656 4 1 0 -1.815788 -0.100927 0.884656 5 1 0 -1.981649 1.428003 0.000000 6 6 0 0.453503 1.443617 1.266085 7 1 0 1.535687 1.606468 1.267341 8 1 0 -0.043580 2.418506 1.325816 9 1 0 0.188718 0.869981 2.160747 10 6 0 0.453503 1.443617 -1.266085 11 1 0 1.535687 1.606468 -1.267341 12 1 0 0.188718 0.869981 -2.160747 13 1 0 -0.043580 2.418506 -1.325816 14 8 0 0.860200 -0.519236 0.000000 15 6 0 0.453503 -1.790141 0.000000 16 8 0 -0.669610 -2.236694 0.000000 17 1 0 1.363357 -2.419655 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0418244 1.9103862 1.8238140 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.4177573845 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.04D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001360 Ang= -0.16 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') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.007866035 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0093 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 -0.000515664 -0.000893155 -0.000336139 2 6 -0.000337064 -0.000583813 0.001334607 3 1 -0.000178316 0.000355778 -0.000117798 4 1 0.000397271 0.000023462 -0.000117798 5 1 -0.000020971 -0.000036323 0.000026086 6 6 -0.000606290 -0.000335416 0.000136191 7 1 0.000032265 0.000138670 -0.000076426 8 1 0.000526804 -0.000009434 0.000070810 9 1 0.000158623 -0.000076549 0.000030094 10 6 0.000012666 -0.000692771 0.000136191 11 1 0.000103960 0.000097278 -0.000076426 12 1 -0.000145604 0.000099097 0.000030094 13 1 -0.000271572 0.000451509 0.000070810 14 8 -0.000222607 -0.000385567 -0.003518234 15 6 0.001459666 0.002528217 0.003327143 16 8 0.000064225 0.000111241 -0.002521813 17 1 -0.000457392 -0.000792225 0.001602610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518234 RMS 0.000963934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003088504 RMS 0.000660269 Search for a local minimum. Step number 5 out of a maximum of 87 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 5 DE= -8.72D-04 DEPred=-8.20D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3296D-01 Trust test= 1.06D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00369 0.00369 Eigenvalues --- 0.02528 0.04391 0.05267 0.05350 0.05503 Eigenvalues --- 0.05511 0.05525 0.05527 0.05770 0.07576 Eigenvalues --- 0.15822 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16146 0.16364 Eigenvalues --- 0.16748 0.17341 0.22496 0.28229 0.28519 Eigenvalues --- 0.28638 0.29699 0.34155 0.34766 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34852 0.36778 0.49182 0.93970 RFO step: Lambda=-1.13087413D-04 EMin= 2.36824103D-03 Quartic linear search produced a step of 0.01439. Iteration 1 RMS(Cart)= 0.01315722 RMS(Int)= 0.00012871 Iteration 2 RMS(Cart)= 0.00013612 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000130 ClnCor: largest displacement from symmetrization is 6.20D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89029 0.00115 -0.00016 0.00351 0.00335 2.89364 R2 2.89572 -0.00019 -0.00002 -0.00060 -0.00061 2.89511 R3 2.89572 -0.00019 -0.00002 -0.00060 -0.00061 2.89511 R4 2.79109 0.00197 0.00004 0.00543 0.00547 2.79656 R5 2.06303 -0.00023 0.00001 -0.00055 -0.00054 2.06249 R6 2.06303 -0.00023 0.00001 -0.00055 -0.00054 2.06249 R7 2.07310 0.00004 0.00003 0.00009 0.00011 2.07321 R8 2.06806 0.00009 -0.00001 0.00021 0.00020 2.06825 R9 2.07101 -0.00026 0.00002 -0.00058 -0.00056 2.07045 R10 2.06974 -0.00013 0.00001 -0.00033 -0.00032 2.06942 R11 2.06806 0.00009 -0.00001 0.00021 0.00020 2.06825 R12 2.06974 -0.00013 0.00001 -0.00033 -0.00032 2.06942 R13 2.07101 -0.00026 0.00002 -0.00058 -0.00056 2.07045 R14 2.52163 0.00309 -0.00017 0.00746 0.00729 2.52892 R15 2.28398 -0.00250 0.00007 -0.00158 -0.00151 2.28248 R16 2.09079 -0.00173 0.00011 -0.00383 -0.00372 2.08707 A1 1.93627 0.00000 0.00015 -0.00114 -0.00099 1.93527 A2 1.93627 0.00000 0.00015 -0.00114 -0.00099 1.93527 A3 2.01194 -0.00025 -0.00026 0.00051 0.00025 2.01219 A4 1.94479 -0.00022 -0.00002 -0.00210 -0.00212 1.94267 A5 1.81435 0.00025 -0.00003 0.00206 0.00204 1.81639 A6 1.81435 0.00025 -0.00003 0.00206 0.00204 1.81639 A7 1.95838 -0.00013 0.00003 -0.00084 -0.00081 1.95757 A8 1.95838 -0.00013 0.00003 -0.00084 -0.00081 1.95757 A9 1.87474 0.00016 0.00002 0.00146 0.00148 1.87622 A10 1.88947 -0.00011 -0.00007 -0.00240 -0.00247 1.88700 A11 1.89034 0.00011 0.00000 0.00143 0.00142 1.89176 A12 1.89034 0.00011 0.00000 0.00143 0.00142 1.89176 A13 1.93094 0.00010 -0.00004 0.00082 0.00078 1.93172 A14 1.92931 -0.00063 0.00013 -0.00339 -0.00326 1.92604 A15 1.92979 -0.00007 0.00002 -0.00030 -0.00028 1.92951 A16 1.89240 0.00025 -0.00004 0.00105 0.00102 1.89341 A17 1.89237 0.00003 0.00001 0.00051 0.00051 1.89289 A18 1.88781 0.00033 -0.00007 0.00141 0.00134 1.88914 A19 1.93094 0.00010 -0.00004 0.00082 0.00078 1.93172 A20 1.92979 -0.00007 0.00002 -0.00030 -0.00028 1.92951 A21 1.92931 -0.00063 0.00013 -0.00339 -0.00326 1.92604 A22 1.89237 0.00003 0.00001 0.00051 0.00051 1.89289 A23 1.89240 0.00025 -0.00004 0.00105 0.00102 1.89341 A24 1.88781 0.00033 -0.00007 0.00141 0.00134 1.88914 A25 2.22785 -0.00248 -0.00068 -0.00782 -0.00850 2.21934 A26 2.25894 0.00020 -0.00021 0.00161 0.00140 2.26034 A27 1.86635 0.00055 0.00023 0.00123 0.00146 1.86781 A28 2.15790 -0.00076 -0.00002 -0.00284 -0.00286 2.15504 D1 -3.12180 0.00002 0.00012 0.00001 0.00012 -3.12168 D2 -0.98984 -0.00031 0.00007 -0.00438 -0.00430 -0.99414 D3 1.08577 -0.00015 0.00010 -0.00219 -0.00209 1.08368 D4 0.98984 0.00031 -0.00007 0.00438 0.00430 0.99414 D5 3.12180 -0.00002 -0.00012 -0.00001 -0.00012 3.12168 D6 -1.08577 0.00015 -0.00010 0.00219 0.00209 -1.08368 D7 -1.06598 0.00016 0.00002 0.00219 0.00221 -1.06377 D8 1.06598 -0.00016 -0.00002 -0.00219 -0.00221 1.06377 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12823 -0.00002 -0.00012 -0.02282 -0.02293 3.10530 D11 -1.05849 -0.00005 -0.00011 -0.02317 -0.02328 -1.08177 D12 1.03148 -0.00008 -0.00011 -0.02379 -0.02390 1.00758 D13 -0.98826 -0.00019 0.00018 -0.02666 -0.02649 -1.01474 D14 1.10821 -0.00022 0.00019 -0.02702 -0.02683 1.08137 D15 -3.08500 -0.00025 0.00019 -0.02764 -0.02745 -3.11246 D16 0.95560 0.00014 0.00013 -0.02409 -0.02397 0.93163 D17 3.05206 0.00011 0.00013 -0.02445 -0.02432 3.02774 D18 -1.14115 0.00007 0.00014 -0.02507 -0.02493 -1.16609 D19 -3.12823 0.00002 0.00012 0.02282 0.02293 -3.10530 D20 -1.03148 0.00008 0.00011 0.02379 0.02390 -1.00758 D21 1.05849 0.00005 0.00011 0.02317 0.02328 1.08177 D22 0.98826 0.00019 -0.00018 0.02666 0.02649 1.01474 D23 3.08500 0.00025 -0.00019 0.02764 0.02745 3.11246 D24 -1.10821 0.00022 -0.00019 0.02702 0.02683 -1.08137 D25 -0.95560 -0.00014 -0.00013 0.02409 0.02397 -0.93163 D26 1.14115 -0.00007 -0.00014 0.02507 0.02493 1.16609 D27 -3.05206 -0.00011 -0.00013 0.02445 0.02432 -3.02774 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12301 0.00002 0.00002 0.00033 0.00035 2.12336 D30 -2.12301 -0.00002 -0.00002 -0.00033 -0.00035 -2.12336 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003089 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.037519 0.001800 NO RMS Displacement 0.013159 0.001200 NO Predicted change in Energy=-5.581029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007802 -0.013513 0.121940 2 6 0 -0.082942 -0.143660 1.645798 3 1 0 0.906333 -0.197451 2.103663 4 1 0 -0.624165 0.686182 2.103663 5 1 0 -0.619767 -1.073468 1.871406 6 6 0 -1.409822 0.087916 -0.487286 7 1 0 -1.351233 0.217740 -1.572451 8 1 0 -1.983540 -0.821433 -0.276702 9 1 0 -1.951769 0.940624 -0.064909 10 6 0 0.781049 -1.176984 -0.487286 11 1 0 0.864185 -1.061332 -1.572451 12 1 0 1.790489 -1.219970 -0.064909 13 1 0 0.280388 -2.128513 -0.276702 14 8 0 0.689013 1.193405 -0.375889 15 6 0 1.249019 2.163364 0.356560 16 8 0 1.315548 2.278596 1.557044 17 1 0 1.673282 2.898209 -0.350387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531250 0.000000 3 H 2.190138 1.091421 0.000000 4 H 2.190138 1.091421 1.767267 0.000000 5 H 2.135097 1.097098 1.774918 1.774918 0.000000 6 C 1.532027 2.522754 3.486980 2.772761 2.745256 7 H 2.174683 3.477974 4.333914 3.776491 3.749989 8 H 2.171449 2.787051 3.795637 3.128409 2.556905 9 H 2.173545 2.755849 3.763864 2.555383 3.095176 10 C 1.532027 2.522754 2.772761 3.486980 2.745256 11 H 2.174683 3.477974 3.776491 4.333914 3.749989 12 H 2.173545 2.755849 2.555383 3.763864 3.095176 13 H 2.171449 2.787051 3.128409 3.795637 2.556905 14 O 1.479877 2.543792 2.851296 2.851296 3.449921 15 C 2.524568 2.959496 2.956899 2.956899 4.032890 16 O 3.010738 2.798389 2.568474 2.568474 3.883375 17 H 3.395182 4.040055 4.024138 4.024138 5.095945 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.095635 1.777262 0.000000 9 H 1.095089 1.776482 1.775025 0.000000 10 C 2.529800 2.769380 2.795302 3.482953 0.000000 11 H 2.769380 2.558145 3.137843 3.769630 1.094472 12 H 3.482953 3.769630 3.800919 4.321188 1.095089 13 H 2.795302 3.137843 2.614159 3.800919 1.095635 14 O 2.374789 2.558571 3.348425 2.671018 2.374789 15 C 3.476924 3.777281 4.445163 3.452213 3.476924 16 O 4.050433 4.599194 4.884341 3.885391 4.050433 17 H 4.173969 4.222090 5.216657 4.129725 4.173969 11 12 13 14 15 11 H 0.000000 12 H 1.776482 0.000000 13 H 1.777262 1.775025 0.000000 14 O 2.558571 2.671018 3.348425 0.000000 15 C 3.777281 3.452213 4.445163 1.338249 0.000000 16 O 4.599194 3.885391 4.884341 2.303566 1.207835 17 H 4.222090 4.129725 5.216657 1.968703 1.104432 16 17 16 O 0.000000 17 H 2.037201 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.023467 0.695665 0.000000 2 6 0 -1.486913 0.443709 0.000000 3 1 0 -1.812221 -0.108167 -0.883633 4 1 0 -1.812221 -0.108167 0.883633 5 1 0 -1.984471 1.421491 0.000000 6 6 0 0.451887 1.446391 1.264900 7 1 0 1.536497 1.592303 1.279072 8 1 0 -0.031357 2.428791 1.307079 9 1 0 0.165905 0.884993 2.160594 10 6 0 0.451887 1.446391 -1.264900 11 1 0 1.536497 1.592303 -1.279072 12 1 0 0.165905 0.884993 -2.160594 13 1 0 -0.031357 2.428791 -1.307079 14 8 0 0.867215 -0.520117 0.000000 15 6 0 0.451887 -1.792286 0.000000 16 8 0 -0.672462 -2.233538 0.000000 17 1 0 1.355503 -2.427306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0426320 1.9103336 1.8224020 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.3132608671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.04D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= 0.01 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') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -347.007924063 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0094 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 -0.000306811 -0.000531412 -0.000282644 2 6 -0.000164511 -0.000284942 0.000489663 3 1 -0.000057517 0.000077843 -0.000065627 4 1 0.000096173 -0.000010889 -0.000065627 5 1 -0.000001845 -0.000003195 -0.000120660 6 6 -0.000278062 0.000050531 0.000156443 7 1 0.000071587 -0.000029512 0.000001262 8 1 0.000174593 0.000027911 0.000086997 9 1 -0.000018666 0.000044590 -0.000106732 10 6 0.000182793 -0.000215544 0.000156443 11 1 -0.000061352 0.000047240 0.000001262 12 1 0.000047949 0.000006130 -0.000106732 13 1 -0.000063125 0.000165158 0.000086997 14 8 0.000290172 0.000502593 -0.000524610 15 6 0.000315934 0.000547214 0.001477504 16 8 -0.000033158 -0.000057432 -0.001625753 17 1 -0.000194154 -0.000336285 0.000441812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625753 RMS 0.000379884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001630017 RMS 0.000236367 Search for a local minimum. Step number 6 out of a maximum of 87 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 6 DE= -5.80D-05 DEPred=-5.58D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2191D-01 Trust test= 1.04D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00317 0.00369 0.00369 Eigenvalues --- 0.02525 0.04294 0.05254 0.05338 0.05501 Eigenvalues --- 0.05503 0.05544 0.05560 0.05759 0.07581 Eigenvalues --- 0.15604 0.15806 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16171 0.16371 Eigenvalues --- 0.16723 0.17475 0.21667 0.26834 0.28344 Eigenvalues --- 0.28519 0.28731 0.34247 0.34765 0.34795 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34925 0.35243 0.48931 0.91509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.52786857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03157 -0.03157 Iteration 1 RMS(Cart)= 0.00569157 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89364 0.00026 0.00011 0.00104 0.00114 2.89479 R2 2.89511 0.00000 -0.00002 -0.00005 -0.00007 2.89504 R3 2.89511 0.00000 -0.00002 -0.00005 -0.00007 2.89504 R4 2.79656 0.00080 0.00017 0.00267 0.00284 2.79940 R5 2.06249 -0.00008 -0.00002 -0.00022 -0.00024 2.06225 R6 2.06249 -0.00008 -0.00002 -0.00022 -0.00024 2.06225 R7 2.07321 -0.00003 0.00000 -0.00009 -0.00009 2.07313 R8 2.06825 0.00000 0.00001 -0.00002 -0.00001 2.06824 R9 2.07045 -0.00010 -0.00002 -0.00027 -0.00028 2.07017 R10 2.06942 0.00000 -0.00001 -0.00002 -0.00003 2.06939 R11 2.06825 0.00000 0.00001 -0.00002 -0.00001 2.06824 R12 2.06942 0.00000 -0.00001 -0.00002 -0.00003 2.06939 R13 2.07045 -0.00010 -0.00002 -0.00027 -0.00028 2.07017 R14 2.52892 0.00030 0.00023 0.00073 0.00096 2.52989 R15 2.28248 -0.00163 -0.00005 -0.00155 -0.00160 2.28088 R16 2.08707 -0.00058 -0.00012 -0.00155 -0.00166 2.08541 A1 1.93527 -0.00009 -0.00003 -0.00098 -0.00102 1.93426 A2 1.93527 -0.00009 -0.00003 -0.00098 -0.00102 1.93426 A3 2.01219 0.00006 0.00001 0.00038 0.00038 2.01257 A4 1.94267 0.00008 -0.00007 -0.00005 -0.00012 1.94255 A5 1.81639 0.00003 0.00006 0.00093 0.00100 1.81739 A6 1.81639 0.00003 0.00006 0.00093 0.00100 1.81739 A7 1.95757 -0.00004 -0.00003 -0.00027 -0.00030 1.95727 A8 1.95757 -0.00004 -0.00003 -0.00027 -0.00030 1.95727 A9 1.87622 -0.00013 0.00005 -0.00063 -0.00058 1.87563 A10 1.88700 0.00001 -0.00008 -0.00047 -0.00055 1.88645 A11 1.89176 0.00010 0.00004 0.00087 0.00091 1.89267 A12 1.89176 0.00010 0.00004 0.00087 0.00091 1.89267 A13 1.93172 -0.00009 0.00002 -0.00064 -0.00061 1.93111 A14 1.92604 -0.00025 -0.00010 -0.00161 -0.00172 1.92433 A15 1.92951 0.00016 -0.00001 0.00117 0.00116 1.93067 A16 1.89341 0.00013 0.00003 0.00040 0.00043 1.89384 A17 1.89289 -0.00002 0.00002 0.00004 0.00006 1.89294 A18 1.88914 0.00007 0.00004 0.00068 0.00072 1.88987 A19 1.93172 -0.00009 0.00002 -0.00064 -0.00061 1.93111 A20 1.92951 0.00016 -0.00001 0.00117 0.00116 1.93067 A21 1.92604 -0.00025 -0.00010 -0.00161 -0.00172 1.92433 A22 1.89289 -0.00002 0.00002 0.00004 0.00006 1.89294 A23 1.89341 0.00013 0.00003 0.00040 0.00043 1.89384 A24 1.88914 0.00007 0.00004 0.00068 0.00072 1.88987 A25 2.21934 -0.00023 -0.00027 -0.00221 -0.00248 2.21687 A26 2.26034 0.00012 0.00004 0.00041 0.00046 2.26080 A27 1.86781 0.00003 0.00005 -0.00012 -0.00007 1.86773 A28 2.15504 -0.00015 -0.00009 -0.00029 -0.00038 2.15466 D1 -3.12168 0.00001 0.00000 -0.00024 -0.00023 -3.12191 D2 -0.99414 -0.00003 -0.00014 -0.00124 -0.00138 -0.99552 D3 1.08368 -0.00001 -0.00007 -0.00074 -0.00081 1.08288 D4 0.99414 0.00003 0.00014 0.00124 0.00138 0.99552 D5 3.12168 -0.00001 0.00000 0.00024 0.00023 3.12191 D6 -1.08368 0.00001 0.00007 0.00074 0.00081 -1.08288 D7 -1.06377 0.00002 0.00007 0.00050 0.00057 -1.06319 D8 1.06377 -0.00002 -0.00007 -0.00050 -0.00057 1.06319 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.10530 0.00011 -0.00072 0.01204 0.01132 3.11661 D11 -1.08177 0.00006 -0.00073 0.01107 0.01034 -1.07144 D12 1.00758 0.00009 -0.00075 0.01164 0.01088 1.01846 D13 -1.01474 -0.00001 -0.00084 0.01002 0.00918 -1.00556 D14 1.08137 -0.00006 -0.00085 0.00905 0.00820 1.08958 D15 -3.11246 -0.00003 -0.00087 0.00961 0.00874 -3.10371 D16 0.93163 0.00008 -0.00076 0.01155 0.01079 0.94242 D17 3.02774 0.00002 -0.00077 0.01058 0.00982 3.03756 D18 -1.16609 0.00005 -0.00079 0.01115 0.01036 -1.15573 D19 -3.10530 -0.00011 0.00072 -0.01204 -0.01132 -3.11661 D20 -1.00758 -0.00009 0.00075 -0.01164 -0.01088 -1.01846 D21 1.08177 -0.00006 0.00073 -0.01107 -0.01034 1.07144 D22 1.01474 0.00001 0.00084 -0.01002 -0.00918 1.00556 D23 3.11246 0.00003 0.00087 -0.00961 -0.00874 3.10371 D24 -1.08137 0.00006 0.00085 -0.00905 -0.00820 -1.08958 D25 -0.93163 -0.00008 0.00076 -0.01155 -0.01079 -0.94242 D26 1.16609 -0.00005 0.00079 -0.01115 -0.01036 1.15573 D27 -3.02774 -0.00002 0.00077 -0.01058 -0.00982 -3.03756 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12336 -0.00006 0.00001 -0.00035 -0.00034 2.12302 D30 -2.12336 0.00006 -0.00001 0.00035 0.00034 -2.12302 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.019461 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-8.275414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007333 -0.012700 0.120626 2 6 0 -0.083346 -0.144360 1.644918 3 1 0 0.905706 -0.197983 2.102985 4 1 0 -0.624312 0.685373 2.102985 5 1 0 -0.620339 -1.074458 1.868702 6 6 0 -1.409645 0.088058 -0.487942 7 1 0 -1.351171 0.207442 -1.574305 8 1 0 -1.984504 -0.818197 -0.268112 9 1 0 -1.949195 0.946095 -0.073399 10 6 0 0.781083 -1.176759 -0.487942 11 1 0 0.855235 -1.066428 -1.574305 12 1 0 1.793940 -1.215005 -0.073399 13 1 0 0.283672 -2.127729 -0.268112 14 8 0 0.690369 1.195754 -0.376701 15 6 0 1.249413 2.164047 0.359610 16 8 0 1.314249 2.276347 1.559614 17 1 0 1.674440 2.900215 -0.344121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531855 0.000000 3 H 2.190369 1.091295 0.000000 4 H 2.190369 1.091295 1.766712 0.000000 5 H 2.135152 1.097052 1.775362 1.775362 0.000000 6 C 1.531988 2.522336 3.486485 2.772443 2.743760 7 H 2.174202 3.477721 4.333628 3.778784 3.745888 8 H 2.170057 2.779954 3.789470 3.119768 2.548056 9 H 2.174342 2.760995 3.767761 2.561238 3.101653 10 C 1.531988 2.522336 2.772443 3.486485 2.743760 11 H 2.174202 3.477721 3.778784 4.333628 3.745888 12 H 2.174342 2.760995 2.561238 3.767761 3.101653 13 H 2.170057 2.779954 3.119768 3.789470 2.548056 14 O 1.481379 2.545876 2.852668 2.852668 3.451616 15 C 2.524828 2.959224 2.955788 2.955788 4.032524 16 O 3.009485 2.796492 2.566022 2.566022 3.881502 17 H 3.395501 4.039248 4.022203 4.022203 5.095157 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 H 1.095485 1.777410 0.000000 9 H 1.095074 1.776502 1.775356 0.000000 10 C 2.529635 2.764544 2.797385 3.483213 0.000000 11 H 2.764544 2.547739 3.135582 3.764013 1.094466 12 H 3.483213 3.764013 3.804209 4.322199 1.095074 13 H 2.797385 3.135582 2.619064 3.804209 1.095485 14 O 2.376852 2.564937 3.350036 2.668636 2.376852 15 C 3.478314 3.785680 4.443652 3.449927 3.478314 16 O 4.049777 4.605028 4.878377 3.884117 4.049777 17 H 4.176181 4.233049 5.217302 4.125846 4.176181 11 12 13 14 15 11 H 0.000000 12 H 1.776502 0.000000 13 H 1.777410 1.775356 0.000000 14 O 2.564937 2.668636 3.350036 0.000000 15 C 3.785680 3.449927 4.443652 1.338759 0.000000 16 O 4.605028 3.884117 4.878377 2.303524 1.206990 17 H 4.233049 4.125846 5.217302 1.968411 1.103553 16 17 16 O 0.000000 17 H 2.035475 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.024383 0.695303 0.000000 2 6 0 -1.486605 0.443322 0.000000 3 1 0 -1.811516 -0.108983 -0.883356 4 1 0 -1.811516 -0.108983 0.883356 5 1 0 -1.983524 1.421379 0.000000 6 6 0 0.451183 1.447012 1.264817 7 1 0 1.534414 1.603167 1.273869 8 1 0 -0.041471 2.424447 1.309532 9 1 0 0.174878 0.881750 2.161100 10 6 0 0.451183 1.447012 -1.264817 11 1 0 1.534414 1.603167 -1.273869 12 1 0 0.174878 0.881750 -2.161100 13 1 0 -0.041471 2.424447 -1.309532 14 8 0 0.869395 -0.521429 0.000000 15 6 0 0.451183 -1.793190 0.000000 16 8 0 -0.673122 -2.232237 0.000000 17 1 0 1.352765 -2.429569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0423792 1.9102733 1.8220929 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.2905617265 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.05D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000156 Ang= -0.02 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') (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") 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) = -347.007931731 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0094 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 -0.000105241 -0.000182282 0.000028868 2 6 -0.000030859 -0.000053450 0.000152907 3 1 -0.000004717 -0.000011229 -0.000003384 4 1 -0.000007367 -0.000009699 -0.000003384 5 1 0.000013124 0.000022732 -0.000060383 6 6 0.000035764 0.000101941 -0.000011958 7 1 -0.000036066 0.000018444 -0.000030050 8 1 0.000034879 -0.000010241 0.000005549 9 1 0.000027388 -0.000013656 -0.000004835 10 6 0.000070402 0.000081943 -0.000011958 11 1 0.000034006 -0.000022012 -0.000030050 12 1 -0.000025521 0.000016891 -0.000004835 13 1 -0.000026309 0.000025086 0.000005549 14 8 -0.000029938 -0.000051854 -0.000032074 15 6 0.000034910 0.000060466 0.000261478 16 8 0.000007718 0.000013368 -0.000267462 17 1 0.000007825 0.000013553 0.000006023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267462 RMS 0.000071433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000289727 RMS 0.000059175 Search for a local minimum. Step number 7 out of a maximum of 87 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 6 7 DE= -7.67D-06 DEPred=-8.28D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 8.4853D-01 1.2900D-01 Trust test= 9.27D-01 RLast= 4.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00335 0.00369 0.00369 Eigenvalues --- 0.02525 0.04445 0.05281 0.05335 0.05491 Eigenvalues --- 0.05504 0.05552 0.05597 0.05761 0.07635 Eigenvalues --- 0.14599 0.15820 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16073 0.16330 0.16476 Eigenvalues --- 0.16718 0.17448 0.22386 0.26998 0.28276 Eigenvalues --- 0.28519 0.29335 0.33360 0.34613 0.34781 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.34864 0.35231 0.48432 0.86991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.40666354D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96752 0.03887 -0.00639 Iteration 1 RMS(Cart)= 0.00080762 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89479 0.00009 -0.00002 0.00037 0.00035 2.89514 R2 2.89504 -0.00003 0.00000 -0.00010 -0.00010 2.89494 R3 2.89504 -0.00003 0.00000 -0.00010 -0.00010 2.89494 R4 2.79940 0.00006 -0.00006 0.00015 0.00009 2.79949 R5 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R6 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R7 2.07313 -0.00004 0.00000 -0.00015 -0.00014 2.07299 R8 2.06824 0.00003 0.00000 0.00007 0.00007 2.06831 R9 2.07017 -0.00001 0.00001 -0.00004 -0.00003 2.07014 R10 2.06939 -0.00003 0.00000 -0.00008 -0.00008 2.06931 R11 2.06824 0.00003 0.00000 0.00007 0.00007 2.06831 R12 2.06939 -0.00003 0.00000 -0.00008 -0.00008 2.06931 R13 2.07017 -0.00001 0.00001 -0.00004 -0.00003 2.07014 R14 2.52989 0.00007 0.00002 0.00021 0.00022 2.53011 R15 2.28088 -0.00027 0.00004 -0.00039 -0.00035 2.28053 R16 2.08541 0.00001 0.00003 -0.00005 -0.00002 2.08539 A1 1.93426 -0.00003 0.00003 0.00000 0.00002 1.93428 A2 1.93426 -0.00003 0.00003 0.00000 0.00002 1.93428 A3 2.01257 0.00010 -0.00001 0.00032 0.00031 2.01288 A4 1.94255 0.00008 -0.00001 0.00050 0.00049 1.94304 A5 1.81739 -0.00006 -0.00002 -0.00041 -0.00043 1.81696 A6 1.81739 -0.00006 -0.00002 -0.00041 -0.00043 1.81696 A7 1.95727 0.00001 0.00000 0.00001 0.00002 1.95729 A8 1.95727 0.00001 0.00000 0.00001 0.00002 1.95729 A9 1.87563 -0.00007 0.00003 -0.00049 -0.00046 1.87517 A10 1.88645 0.00000 0.00000 0.00014 0.00014 1.88659 A11 1.89267 0.00003 -0.00002 0.00017 0.00015 1.89282 A12 1.89267 0.00003 -0.00002 0.00017 0.00015 1.89282 A13 1.93111 0.00007 0.00002 0.00042 0.00045 1.93156 A14 1.92433 -0.00006 0.00003 -0.00047 -0.00044 1.92389 A15 1.93067 -0.00003 -0.00004 -0.00011 -0.00015 1.93052 A16 1.89384 0.00000 -0.00001 0.00007 0.00006 1.89390 A17 1.89294 -0.00002 0.00000 -0.00005 -0.00005 1.89290 A18 1.88987 0.00003 -0.00001 0.00014 0.00013 1.88999 A19 1.93111 0.00007 0.00002 0.00042 0.00045 1.93156 A20 1.93067 -0.00003 -0.00004 -0.00011 -0.00015 1.93052 A21 1.92433 -0.00006 0.00003 -0.00047 -0.00044 1.92389 A22 1.89294 -0.00002 0.00000 -0.00005 -0.00005 1.89290 A23 1.89384 0.00000 -0.00001 0.00007 0.00006 1.89390 A24 1.88987 0.00003 -0.00001 0.00014 0.00013 1.88999 A25 2.21687 0.00029 0.00003 0.00059 0.00061 2.21748 A26 2.26080 0.00007 -0.00001 0.00001 0.00001 2.26081 A27 1.86773 -0.00003 0.00001 0.00003 0.00004 1.86777 A28 2.15466 -0.00004 -0.00001 -0.00004 -0.00005 2.15461 D1 -3.12191 0.00002 0.00001 0.00022 0.00023 -3.12168 D2 -0.99552 0.00004 0.00002 0.00042 0.00044 -0.99508 D3 1.08288 0.00003 0.00001 0.00032 0.00033 1.08321 D4 0.99552 -0.00004 -0.00002 -0.00042 -0.00044 0.99508 D5 3.12191 -0.00002 -0.00001 -0.00022 -0.00023 3.12168 D6 -1.08288 -0.00003 -0.00001 -0.00032 -0.00033 -1.08321 D7 -1.06319 -0.00001 0.00000 -0.00010 -0.00010 -1.06330 D8 1.06319 0.00001 0.00000 0.00010 0.00010 1.06330 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11661 0.00002 -0.00051 -0.00024 -0.00075 3.11586 D11 -1.07144 0.00003 -0.00048 -0.00019 -0.00067 -1.07211 D12 1.01846 0.00001 -0.00051 -0.00039 -0.00089 1.01757 D13 -1.00556 0.00002 -0.00047 0.00012 -0.00035 -1.00591 D14 1.08958 0.00002 -0.00044 0.00017 -0.00027 1.08930 D15 -3.10371 0.00001 -0.00046 -0.00003 -0.00049 -3.10420 D16 0.94242 -0.00005 -0.00050 -0.00036 -0.00086 0.94156 D17 3.03756 -0.00004 -0.00047 -0.00031 -0.00078 3.03678 D18 -1.15573 -0.00006 -0.00050 -0.00051 -0.00100 -1.15673 D19 -3.11661 -0.00002 0.00051 0.00024 0.00075 -3.11586 D20 -1.01846 -0.00001 0.00051 0.00039 0.00089 -1.01757 D21 1.07144 -0.00003 0.00048 0.00019 0.00067 1.07211 D22 1.00556 -0.00002 0.00047 -0.00012 0.00035 1.00591 D23 3.10371 -0.00001 0.00046 0.00003 0.00049 3.10420 D24 -1.08958 -0.00002 0.00044 -0.00017 0.00027 -1.08930 D25 -0.94242 0.00005 0.00050 0.00036 0.00086 -0.94156 D26 1.15573 0.00006 0.00050 0.00051 0.00100 1.15673 D27 -3.03756 0.00004 0.00047 0.00031 0.00078 -3.03678 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12302 -0.00002 0.00001 -0.00011 -0.00010 2.12292 D30 -2.12302 0.00002 -0.00001 0.00011 0.00010 -2.12292 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-4.208863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007495 -0.012982 0.120845 2 6 0 -0.083668 -0.144918 1.645293 3 1 0 0.905332 -0.198725 2.103458 4 1 0 -0.624767 0.684678 2.103458 5 1 0 -0.620698 -1.075080 1.868351 6 6 0 -1.409670 0.088356 -0.487814 7 1 0 -1.351526 0.208708 -1.574124 8 1 0 -1.984235 -0.818205 -0.268554 9 1 0 -1.949150 0.945971 -0.072414 10 6 0 0.781354 -1.176632 -0.487814 11 1 0 0.856509 -1.066102 -1.574124 12 1 0 1.793810 -1.215028 -0.072414 13 1 0 0.283531 -2.127500 -0.268553 14 8 0 0.690203 1.195466 -0.376652 15 6 0 1.249563 2.164306 0.358913 16 8 0 1.314829 2.277350 1.558639 17 1 0 1.674344 2.900049 -0.345396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532042 0.000000 3 H 2.190550 1.091298 0.000000 4 H 2.190550 1.091298 1.766805 0.000000 5 H 2.134912 1.096977 1.775398 1.775398 0.000000 6 C 1.531937 2.522468 3.486594 2.772429 2.743642 7 H 2.174508 3.478097 4.334054 3.778801 3.746045 8 H 2.169681 2.779978 3.789431 3.119816 2.547858 9 H 2.174158 2.760539 3.767335 2.560602 3.100968 10 C 1.531937 2.522468 2.772429 3.486594 2.743642 11 H 2.174508 3.478097 3.778801 4.334054 3.746045 12 H 2.174158 2.760539 2.560602 3.767335 3.100968 13 H 2.169681 2.779978 3.119816 3.789431 2.547858 14 O 1.481428 2.546324 2.853243 2.853243 3.451649 15 C 2.525362 2.960539 2.957338 2.957338 4.033597 16 O 3.010218 2.798336 2.568164 2.568164 3.883423 17 H 3.395837 4.040455 4.023763 4.023763 5.096032 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 H 1.095469 1.777465 0.000000 9 H 1.095034 1.776470 1.775392 0.000000 10 C 2.529977 2.765576 2.797324 3.483339 0.000000 11 H 2.765576 2.549620 3.136207 3.765009 1.094502 12 H 3.483339 3.765009 3.803887 4.321998 1.095034 13 H 2.797324 3.136207 2.618590 3.803887 1.095469 14 O 2.376450 2.564427 3.349503 2.668519 2.376450 15 C 3.478223 3.785058 4.443707 3.449949 3.478223 16 O 4.050007 4.604665 4.879028 3.884130 4.050007 17 H 4.175769 4.231901 5.216945 4.125852 4.175769 11 12 13 14 15 11 H 0.000000 12 H 1.776470 0.000000 13 H 1.777465 1.775392 0.000000 14 O 2.564427 2.668519 3.349503 0.000000 15 C 3.785058 3.449949 4.443707 1.338877 0.000000 16 O 4.604665 3.884130 4.879028 2.303472 1.206806 17 H 4.231901 4.125852 5.216945 1.968531 1.103543 16 17 16 O 0.000000 17 H 2.035277 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.024139 0.695611 0.000000 2 6 0 -1.487146 0.444275 0.000000 3 1 0 -1.812338 -0.107794 -0.883403 4 1 0 -1.812338 -0.107794 0.883403 5 1 0 -1.983139 1.422717 0.000000 6 6 0 0.451364 1.446686 1.264988 7 1 0 1.534759 1.601907 1.274810 8 1 0 -0.040526 2.424506 1.309295 9 1 0 0.174004 0.881589 2.160999 10 6 0 0.451364 1.446686 -1.264988 11 1 0 1.534759 1.601907 -1.274810 12 1 0 0.174004 0.881589 -2.160999 13 1 0 -0.040526 2.424506 -1.309295 14 8 0 0.869010 -0.521280 0.000000 15 6 0 0.451364 -1.793351 0.000000 16 8 0 -0.672558 -2.232875 0.000000 17 1 0 1.353216 -2.429332 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0413856 1.9099738 1.8217925 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.2741178001 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.05D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 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') (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") 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) = -347.007932187 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0094 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 -0.000011847 -0.000020520 0.000003742 2 6 0.000000567 0.000000982 -0.000002352 3 1 0.000000441 -0.000006018 -0.000007012 4 1 -0.000005432 -0.000002627 -0.000007012 5 1 -0.000003744 -0.000006485 -0.000004248 6 6 0.000022220 0.000008429 0.000006244 7 1 0.000000950 0.000000980 0.000003398 8 1 -0.000016922 -0.000006825 -0.000008948 9 1 0.000006211 -0.000000299 0.000002284 10 6 -0.000003810 0.000023457 0.000006244 11 1 0.000000374 0.000001313 0.000003398 12 1 -0.000003365 0.000005229 0.000002284 13 1 0.000002550 -0.000018068 -0.000008948 14 8 0.000042835 0.000074192 -0.000002049 15 6 -0.000029698 -0.000051439 -0.000013854 16 8 -0.000005024 -0.000008702 0.000045094 17 1 0.000003695 0.000006401 -0.000018264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074192 RMS 0.000018020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055212 RMS 0.000012492 Search for a local minimum. Step number 8 out of a maximum of 87 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 6 7 8 DE= -4.57D-07 DEPred=-4.21D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.55D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00337 0.00369 0.00369 Eigenvalues --- 0.02525 0.04391 0.05277 0.05336 0.05502 Eigenvalues --- 0.05510 0.05554 0.05587 0.05764 0.07707 Eigenvalues --- 0.14399 0.15826 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16197 0.16522 Eigenvalues --- 0.16724 0.17413 0.22778 0.26912 0.28489 Eigenvalues --- 0.28519 0.30042 0.33845 0.34601 0.34780 Eigenvalues --- 0.34802 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34855 0.35058 0.35306 0.51495 0.89200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.01947506D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91403 0.08395 -0.00115 0.00317 Iteration 1 RMS(Cart)= 0.00011576 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.61D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89514 -0.00002 -0.00004 0.00000 -0.00004 2.89510 R2 2.89494 -0.00001 0.00001 -0.00006 -0.00005 2.89489 R3 2.89494 -0.00001 0.00001 -0.00006 -0.00005 2.89489 R4 2.79949 0.00003 -0.00003 0.00015 0.00012 2.79961 R5 2.06225 0.00000 0.00000 -0.00001 0.00000 2.06225 R6 2.06225 0.00000 0.00000 -0.00001 0.00000 2.06225 R7 2.07299 0.00000 0.00001 0.00000 0.00001 2.07299 R8 2.06831 -0.00001 -0.00001 -0.00001 -0.00001 2.06830 R9 2.07014 0.00002 0.00000 0.00004 0.00004 2.07018 R10 2.06931 0.00000 0.00001 -0.00002 -0.00001 2.06930 R11 2.06831 -0.00001 -0.00001 -0.00001 -0.00001 2.06830 R12 2.06931 0.00000 0.00001 -0.00002 -0.00001 2.06930 R13 2.07014 0.00002 0.00000 0.00004 0.00004 2.07018 R14 2.53011 -0.00006 -0.00004 -0.00009 -0.00013 2.52998 R15 2.28053 0.00004 0.00004 -0.00002 0.00002 2.28055 R16 2.08539 0.00002 0.00002 0.00004 0.00006 2.08545 A1 1.93428 0.00000 0.00000 -0.00004 -0.00003 1.93424 A2 1.93428 0.00000 0.00000 -0.00004 -0.00003 1.93424 A3 2.01288 0.00000 -0.00003 0.00001 -0.00001 2.01286 A4 1.94304 0.00001 -0.00004 0.00013 0.00010 1.94314 A5 1.81696 0.00000 0.00003 -0.00003 0.00000 1.81695 A6 1.81696 0.00000 0.00003 -0.00003 0.00000 1.81695 A7 1.95729 -0.00001 0.00000 -0.00004 -0.00004 1.95724 A8 1.95729 -0.00001 0.00000 -0.00004 -0.00004 1.95724 A9 1.87517 0.00000 0.00004 -0.00005 -0.00001 1.87516 A10 1.88659 0.00001 0.00000 0.00005 0.00005 1.88664 A11 1.89282 0.00000 -0.00002 0.00004 0.00002 1.89284 A12 1.89282 0.00000 -0.00002 0.00004 0.00002 1.89284 A13 1.93156 0.00000 -0.00004 0.00006 0.00002 1.93158 A14 1.92389 0.00002 0.00005 0.00006 0.00011 1.92400 A15 1.93052 -0.00001 0.00001 -0.00010 -0.00009 1.93043 A16 1.89390 -0.00001 -0.00001 -0.00002 -0.00003 1.89387 A17 1.89290 0.00000 0.00000 0.00000 0.00000 1.89290 A18 1.88999 0.00000 -0.00002 0.00000 -0.00002 1.88998 A19 1.93156 0.00000 -0.00004 0.00006 0.00002 1.93158 A20 1.93052 -0.00001 0.00001 -0.00010 -0.00009 1.93043 A21 1.92389 0.00002 0.00005 0.00006 0.00011 1.92400 A22 1.89290 0.00000 0.00000 0.00000 0.00000 1.89290 A23 1.89390 -0.00001 -0.00001 -0.00002 -0.00003 1.89387 A24 1.88999 0.00000 -0.00002 0.00000 -0.00002 1.88998 A25 2.21748 -0.00005 -0.00002 -0.00009 -0.00011 2.21737 A26 2.26081 0.00000 -0.00001 0.00003 0.00002 2.26083 A27 1.86777 -0.00002 -0.00001 -0.00008 -0.00009 1.86768 A28 2.15461 0.00002 0.00001 0.00005 0.00007 2.15468 D1 -3.12168 0.00000 -0.00002 0.00006 0.00004 -3.12164 D2 -0.99508 0.00000 -0.00002 0.00006 0.00004 -0.99504 D3 1.08321 0.00000 -0.00002 0.00006 0.00004 1.08325 D4 0.99508 0.00000 0.00002 -0.00006 -0.00004 0.99504 D5 3.12168 0.00000 0.00002 -0.00006 -0.00004 3.12164 D6 -1.08321 0.00000 0.00002 -0.00006 -0.00004 -1.08325 D7 -1.06330 0.00000 0.00000 0.00000 0.00000 -1.06330 D8 1.06330 0.00000 0.00000 0.00000 0.00000 1.06330 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11586 0.00000 0.00011 -0.00007 0.00004 3.11590 D11 -1.07211 0.00000 0.00011 -0.00002 0.00009 -1.07202 D12 1.01757 0.00000 0.00013 -0.00005 0.00008 1.01765 D13 -1.00591 0.00000 0.00010 -0.00005 0.00004 -1.00587 D14 1.08930 0.00000 0.00009 0.00000 0.00009 1.08939 D15 -3.10420 0.00000 0.00011 -0.00003 0.00008 -3.10412 D16 0.94156 0.00000 0.00013 -0.00005 0.00008 0.94164 D17 3.03678 0.00001 0.00012 0.00000 0.00013 3.03690 D18 -1.15673 0.00001 0.00014 -0.00003 0.00012 -1.15661 D19 -3.11586 0.00000 -0.00011 0.00007 -0.00004 -3.11590 D20 -1.01757 0.00000 -0.00013 0.00005 -0.00008 -1.01765 D21 1.07211 0.00000 -0.00011 0.00002 -0.00009 1.07202 D22 1.00591 0.00000 -0.00010 0.00005 -0.00004 1.00587 D23 3.10420 0.00000 -0.00011 0.00003 -0.00008 3.10412 D24 -1.08930 0.00000 -0.00009 0.00000 -0.00009 -1.08939 D25 -0.94156 0.00000 -0.00013 0.00005 -0.00008 -0.94164 D26 1.15673 -0.00001 -0.00014 0.00003 -0.00012 1.15661 D27 -3.03678 -0.00001 -0.00012 0.00000 -0.00013 -3.03690 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12292 -0.00001 0.00001 -0.00006 -0.00005 2.12287 D30 -2.12292 0.00001 -0.00001 0.00006 0.00005 -2.12287 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.862893D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5319 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5319 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(6,9) 1.095 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R12 R(10,12) 1.095 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3389 -DE/DX = -0.0001 ! ! R15 R(15,16) 1.2068 -DE/DX = 0.0 ! ! R16 R(15,17) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.826 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.826 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.3295 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.3281 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.104 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.104 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1443 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1443 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.4392 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0937 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4506 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4506 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.6703 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.2306 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.6108 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5127 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4552 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2887 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6703 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.6108 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.2306 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.4552 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5127 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2887 -DE/DX = 0.0 ! ! A25 A(1,14,15) 127.0523 -DE/DX = 0.0 ! ! A26 A(14,15,16) 129.5346 -DE/DX = 0.0 ! ! A27 A(14,15,17) 107.0153 -DE/DX = 0.0 ! ! A28 A(16,15,17) 123.4501 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8591 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.0141 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.0634 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.0141 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.8591 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.0634 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9225 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9225 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.5256 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.4273 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.3025 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -57.6346 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.4124 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.8578 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 53.9474 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 173.9945 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -66.2757 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.5256 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.3025 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.4273 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 57.6346 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.8578 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -62.4124 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -53.9474 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 66.2757 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -173.9945 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 121.6346 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) -121.6346 -DE/DX = 0.0 ! ! D31 D(1,14,15,16) 0.0 -DE/DX = 0.0 ! ! D32 D(1,14,15,17) 180.0 -DE/DX = 0.0 ! ! D33 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007495 -0.012982 0.120845 2 6 0 -0.083668 -0.144918 1.645293 3 1 0 0.905332 -0.198725 2.103458 4 1 0 -0.624767 0.684678 2.103458 5 1 0 -0.620698 -1.075080 1.868351 6 6 0 -1.409670 0.088356 -0.487814 7 1 0 -1.351526 0.208708 -1.574124 8 1 0 -1.984235 -0.818205 -0.268554 9 1 0 -1.949150 0.945971 -0.072414 10 6 0 0.781354 -1.176632 -0.487814 11 1 0 0.856509 -1.066102 -1.574124 12 1 0 1.793810 -1.215028 -0.072414 13 1 0 0.283531 -2.127500 -0.268553 14 8 0 0.690203 1.195466 -0.376652 15 6 0 1.249563 2.164306 0.358913 16 8 0 1.314829 2.277350 1.558639 17 1 0 1.674344 2.900049 -0.345396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532042 0.000000 3 H 2.190550 1.091298 0.000000 4 H 2.190550 1.091298 1.766805 0.000000 5 H 2.134912 1.096977 1.775398 1.775398 0.000000 6 C 1.531937 2.522468 3.486594 2.772429 2.743642 7 H 2.174508 3.478097 4.334054 3.778801 3.746045 8 H 2.169681 2.779978 3.789431 3.119816 2.547858 9 H 2.174158 2.760539 3.767335 2.560602 3.100968 10 C 1.531937 2.522468 2.772429 3.486594 2.743642 11 H 2.174508 3.478097 3.778801 4.334054 3.746045 12 H 2.174158 2.760539 2.560602 3.767335 3.100968 13 H 2.169681 2.779978 3.119816 3.789431 2.547858 14 O 1.481428 2.546324 2.853243 2.853243 3.451649 15 C 2.525362 2.960539 2.957338 2.957338 4.033597 16 O 3.010218 2.798336 2.568164 2.568164 3.883423 17 H 3.395837 4.040455 4.023763 4.023763 5.096032 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 H 1.095469 1.777465 0.000000 9 H 1.095034 1.776470 1.775392 0.000000 10 C 2.529977 2.765576 2.797324 3.483339 0.000000 11 H 2.765576 2.549620 3.136207 3.765009 1.094502 12 H 3.483339 3.765009 3.803887 4.321998 1.095034 13 H 2.797324 3.136207 2.618590 3.803887 1.095469 14 O 2.376450 2.564427 3.349503 2.668519 2.376450 15 C 3.478223 3.785058 4.443707 3.449949 3.478223 16 O 4.050007 4.604665 4.879028 3.884130 4.050007 17 H 4.175769 4.231901 5.216945 4.125852 4.175769 11 12 13 14 15 11 H 0.000000 12 H 1.776470 0.000000 13 H 1.777465 1.775392 0.000000 14 O 2.564427 2.668519 3.349503 0.000000 15 C 3.785058 3.449949 4.443707 1.338877 0.000000 16 O 4.604665 3.884130 4.879028 2.303472 1.206806 17 H 4.231901 4.125852 5.216945 1.968531 1.103543 16 17 16 O 0.000000 17 H 2.035277 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.024139 0.695611 0.000000 2 6 0 -1.487146 0.444275 0.000000 3 1 0 -1.812338 -0.107794 -0.883403 4 1 0 -1.812338 -0.107794 0.883403 5 1 0 -1.983139 1.422717 0.000000 6 6 0 0.451364 1.446686 1.264988 7 1 0 1.534759 1.601907 1.274810 8 1 0 -0.040526 2.424506 1.309295 9 1 0 0.174004 0.881589 2.160999 10 6 0 0.451364 1.446686 -1.264988 11 1 0 1.534759 1.601907 -1.274810 12 1 0 0.174004 0.881589 -2.160999 13 1 0 -0.040526 2.424506 -1.309295 14 8 0 0.869010 -0.521280 0.000000 15 6 0 0.451364 -1.793351 0.000000 16 8 0 -0.672558 -2.232875 0.000000 17 1 0 1.353216 -2.429332 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0413856 1.9099738 1.8217925 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18865 -19.13500 -10.31292 -10.26475 -10.18502 Alpha occ. eigenvalues -- -10.18501 -10.17850 -1.09038 -1.01508 -0.81790 Alpha occ. eigenvalues -- -0.70057 -0.69692 -0.65345 -0.53916 -0.50445 Alpha occ. eigenvalues -- -0.46805 -0.46804 -0.44209 -0.42159 -0.42018 Alpha occ. eigenvalues -- -0.39525 -0.39165 -0.37359 -0.35694 -0.35669 Alpha occ. eigenvalues -- -0.33214 -0.29233 -0.26919 Alpha virt. eigenvalues -- 0.01592 0.07951 0.09143 0.13986 0.14385 Alpha virt. eigenvalues -- 0.14888 0.15268 0.16137 0.18605 0.19025 Alpha virt. eigenvalues -- 0.19604 0.20404 0.22035 0.23594 0.23979 Alpha virt. eigenvalues -- 0.28263 0.32037 0.48036 0.48704 0.50982 Alpha virt. eigenvalues -- 0.51375 0.54839 0.58458 0.59778 0.61003 Alpha virt. eigenvalues -- 0.65475 0.68368 0.70114 0.70815 0.72617 Alpha virt. eigenvalues -- 0.72842 0.83386 0.84093 0.85395 0.85878 Alpha virt. eigenvalues -- 0.88312 0.89225 0.89480 0.92490 0.92534 Alpha virt. eigenvalues -- 0.92715 0.93948 0.97078 0.98389 0.99603 Alpha virt. eigenvalues -- 1.01919 1.11560 1.11598 1.15842 1.30108 Alpha virt. eigenvalues -- 1.30765 1.38184 1.40358 1.47491 1.51863 Alpha virt. eigenvalues -- 1.53339 1.61122 1.61533 1.71404 1.72264 Alpha virt. eigenvalues -- 1.75660 1.76631 1.82923 1.83859 1.84652 Alpha virt. eigenvalues -- 1.85812 1.87892 1.92607 2.06611 2.06810 Alpha virt. eigenvalues -- 2.09744 2.17693 2.17916 2.20834 2.21597 Alpha virt. eigenvalues -- 2.23479 2.25887 2.26018 2.31405 2.33537 Alpha virt. eigenvalues -- 2.45749 2.52968 2.56171 2.63604 2.68004 Alpha virt. eigenvalues -- 2.74421 2.74550 2.92506 2.93218 3.13493 Alpha virt. eigenvalues -- 3.88779 3.97735 4.18617 4.23418 4.30522 Alpha virt. eigenvalues -- 4.31821 4.65464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.614681 0.386341 -0.023566 -0.023566 -0.026050 0.394016 2 C 0.386341 5.146224 0.370525 0.370525 0.343807 -0.068276 3 H -0.023566 0.370525 0.534535 -0.026196 -0.028587 0.005092 4 H -0.023566 0.370525 -0.026196 0.534535 -0.028587 -0.004909 5 H -0.026050 0.343807 -0.028587 -0.028587 0.603126 -0.004624 6 C 0.394016 -0.068276 0.005092 -0.004909 -0.004624 5.154143 7 H -0.025108 0.005528 -0.000180 -0.000048 -0.000038 0.365012 8 H -0.028251 -0.001687 -0.000030 -0.000004 0.002592 0.357346 9 H -0.025595 -0.004979 -0.000053 0.003975 -0.000022 0.365571 10 C 0.394016 -0.068276 -0.004909 0.005092 -0.004624 -0.067256 11 H -0.025108 0.005528 -0.000048 -0.000180 -0.000038 -0.005834 12 H -0.025595 -0.004979 0.003975 -0.000053 -0.000022 0.005453 13 H -0.028251 -0.001687 -0.000004 -0.000030 0.002592 -0.001507 14 O 0.172295 -0.034493 -0.001737 -0.001737 0.002372 -0.054162 15 C -0.011649 -0.003835 0.000930 0.000930 0.000432 0.000503 16 O -0.006413 0.002106 0.002123 0.002123 0.000872 0.000011 17 H 0.003905 0.000257 0.000013 0.000013 0.000025 -0.000380 7 8 9 10 11 12 1 C -0.025108 -0.028251 -0.025595 0.394016 -0.025108 -0.025595 2 C 0.005528 -0.001687 -0.004979 -0.068276 0.005528 -0.004979 3 H -0.000180 -0.000030 -0.000053 -0.004909 -0.000048 0.003975 4 H -0.000048 -0.000004 0.003975 0.005092 -0.000180 -0.000053 5 H -0.000038 0.002592 -0.000022 -0.004624 -0.000038 -0.000022 6 C 0.365012 0.357346 0.365571 -0.067256 -0.005834 0.005453 7 H 0.554662 -0.027203 -0.028271 -0.005834 0.004245 -0.000064 8 H -0.027203 0.573601 -0.026725 -0.001507 0.000157 -0.000061 9 H -0.028271 -0.026725 0.554702 0.005453 -0.000064 -0.000193 10 C -0.005834 -0.001507 0.005453 5.154143 0.365012 0.365571 11 H 0.004245 0.000157 -0.000064 0.365012 0.554662 -0.028271 12 H -0.000064 -0.000061 -0.000193 0.365571 -0.028271 0.554702 13 H 0.000157 0.001168 -0.000061 0.357346 -0.027203 -0.026725 14 O 0.000351 0.003558 -0.000293 -0.054162 0.000351 -0.000293 15 C 0.000013 -0.000038 0.000805 0.000503 0.000013 0.000805 16 O 0.000011 0.000005 -0.000070 0.000011 0.000011 -0.000070 17 H 0.000003 0.000009 -0.000047 -0.000380 0.000003 -0.000047 13 14 15 16 17 1 C -0.028251 0.172295 -0.011649 -0.006413 0.003905 2 C -0.001687 -0.034493 -0.003835 0.002106 0.000257 3 H -0.000004 -0.001737 0.000930 0.002123 0.000013 4 H -0.000030 -0.001737 0.000930 0.002123 0.000013 5 H 0.002592 0.002372 0.000432 0.000872 0.000025 6 C -0.001507 -0.054162 0.000503 0.000011 -0.000380 7 H 0.000157 0.000351 0.000013 0.000011 0.000003 8 H 0.001168 0.003558 -0.000038 0.000005 0.000009 9 H -0.000061 -0.000293 0.000805 -0.000070 -0.000047 10 C 0.357346 -0.054162 0.000503 0.000011 -0.000380 11 H -0.027203 0.000351 0.000013 0.000011 0.000003 12 H -0.026725 -0.000293 0.000805 -0.000070 -0.000047 13 H 0.573601 0.003558 -0.000038 0.000005 0.000009 14 O 0.003558 8.294602 0.260987 -0.062095 -0.087252 15 C -0.000038 0.260987 4.451410 0.543447 0.374522 16 O 0.000005 -0.062095 0.543447 7.992566 -0.055224 17 H 0.000009 -0.087252 0.374522 -0.055224 0.636830 Mulliken charges: 1 1 C 0.283897 2 C -0.442628 3 H 0.168115 4 H 0.168115 5 H 0.136773 6 C -0.440199 7 H 0.156762 8 H 0.147070 9 H 0.155867 10 C -0.440199 11 H 0.156762 12 H 0.155867 13 H 0.147070 14 O -0.441850 15 C 0.380260 16 O -0.419420 17 H 0.127741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283897 2 C 0.030375 6 C 0.019499 10 C 0.019499 14 O -0.441850 15 C 0.508001 16 O -0.419420 Electronic spatial extent (au): = 802.5484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9363 Y= 2.2276 Z= 0.0000 Tot= 2.4163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9245 YY= -45.3066 ZZ= -41.8752 XY= -4.3302 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2224 YY= -1.6045 ZZ= 1.8269 XY= -4.3302 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1838 YYY= 2.0984 ZZZ= 0.0000 XYY= 11.6975 XXY= -1.9771 XXZ= 0.0000 XZZ= -0.4390 YZZ= -4.8049 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.7401 YYYY= -593.2372 ZZZZ= -214.8403 XXXY= -13.1988 XXXZ= 0.0000 YYYX= -45.9418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.4310 XXZZ= -76.4270 YYZZ= -132.4497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7627 N-N= 3.262741178001D+02 E-N=-1.461524368388D+03 KE= 3.437933191797D+02 Symmetry A' KE= 2.922668645269D+02 Symmetry A" KE= 5.152645465286D+01 B after Tr= -0.019781 -0.034262 -0.051236 Rot= 0.999897 -0.012408 0.007164 0.000000 Ang= -1.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 O,15,B15,14,A14,1,D13,0 H,15,B16,14,A15,1,D14,0 Variables: B1=1.53204206 B2=1.09129803 B3=1.09129803 B4=1.09697665 B5=1.53193657 B6=1.09450232 B7=1.09546893 B8=1.09503351 B9=1.53193657 B10=1.09450232 B11=1.09503351 B12=1.09546893 B13=1.48142849 B14=1.3388772 B15=1.20680615 B16=1.10354331 A1=112.14431632 A2=112.14431632 A3=107.43921311 A4=110.82603934 A5=110.67025754 A6=110.23059495 A7=110.61078873 A8=110.82603934 A9=110.67025754 A10=110.61078873 A11=110.23059495 A12=115.3294922 A13=127.05228716 A14=129.5346037 A15=107.0152502 D1=121.84497999 D2=-119.07751001 D3=-178.85909051 D4=178.52562167 D5=-61.42730589 D6=58.30246968 D7=57.01411052 D8=-178.52562167 D9=-58.30246968 D10=61.42730589 D11=-60.92248999 D12=0. D13=0. D14=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Tert-Butyl Format e\\0,1\C,-0.0122976198,-0.0213001023,0.1393383273\C,-0.0884709792,-0.1 532361445,1.6637868766\H,0.9005289807,-0.2070434144,2.1219519581\H,-0. 6295694178,0.676359339,2.1219519107\H,-0.6255005365,-1.0833985782,1.88 68448554\C,-1.414472848,0.0800376512,-0.4693199775\H,-1.3563288414,0.2 003891848,-1.5556302955\H,-1.989037153,-0.8265234786,-0.2500599535\H,- 1.9539528781,0.937652196,-0.0539201846\C,0.776551056,-1.1849506341,-0. 4693199096\H,0.851706592,-1.074420712,-1.5556302271\H,1.789007033,-1.2 233467924,-0.0539200686\H,0.2787282007,-2.1358184622,-0.2500598832\O,0 .6853999211,1.1871474174,-0.3581585021\C,1.2447601848,2.1559878193,0.3 774069408\O,1.3100261841,2.2690319065,1.5771329382\H,1.6695415515,2.89 17306648,-0.3269020138\\Version=EM64L-G09RevD.01\State=1-A'\HF=-347.00 79322\RMSD=7.392e-09\RMSF=1.802e-05\Dipole=-0.3748392,-0.6492405,-0.58 45801\Quadrupole=1.1440628,0.7156722,-1.8597351,-0.370997,-1.5194238,- 2.6317193\PG=CS [SG(C3H2O2),X(C2H8)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 3 minutes 19.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:55:28 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/324309/Gau-24394.chk" ------------------ Tert-Butyl Formate ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0074949745,-0.0129816732,0.1208447144 C,0,-0.083668334,-0.1449177154,1.6452932637 H,0,0.905331626,-0.1987249853,2.1034583453 H,0,-0.6247667725,0.6846777681,2.1034582978 H,0,-0.6206978913,-1.0750801491,1.8683512426 C,0,-1.4096702027,0.0883560803,-0.4878135903 H,0,-1.3515261962,0.2087076139,-1.5741239084 H,0,-1.9842345078,-0.8182050495,-0.2685535664 H,0,-1.9491502329,0.9459706251,-0.0724137975 C,0,0.7813537012,-1.176632205,-0.4878135224 H,0,0.8565092372,-1.0661022829,-1.57412384 H,0,1.7938096782,-1.2150283633,-0.0724136815 H,0,0.283530846,-2.1275000331,-0.2685534961 O,0,0.6902025663,1.1954658465,-0.376652115 C,0,1.24956283,2.1643062484,0.358913328 O,0,1.3148288293,2.2773503356,1.5586393254 H,0,1.6743441968,2.9000490939,-0.3453956267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5319 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5319 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4814 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0913 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.097 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.095 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.095 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.3389 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.2068 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.1035 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.826 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.826 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 115.3295 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 111.3281 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 104.104 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 104.104 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1443 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.1443 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 107.4392 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.0937 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.4506 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4506 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.6703 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.2306 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.6108 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5127 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4552 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2887 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.6703 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.6108 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 110.2306 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.4552 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.5127 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.2887 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 127.0523 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 129.5346 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 107.0153 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 123.4501 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.8591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -57.0141 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.0634 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 57.0141 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 178.8591 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -62.0634 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.9225 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 60.9225 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 178.5256 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -61.4273 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 58.3025 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -57.6346 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 62.4124 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -177.8578 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 53.9474 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 173.9945 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -66.2757 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -178.5256 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -58.3025 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 61.4273 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 57.6346 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 177.8578 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -62.4124 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -53.9474 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 66.2757 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -173.9945 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,1,14,15) 121.6346 calculate D2E/DX2 analytically ! ! D30 D(10,1,14,15) -121.6346 calculate D2E/DX2 analytically ! ! D31 D(1,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D32 D(1,14,15,17) 180.0 calculate D2E/DX2 analytically ! ! D33 D(14,15,16,17) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.007495 -0.012982 0.120845 2 6 0 -0.083668 -0.144918 1.645293 3 1 0 0.905332 -0.198725 2.103458 4 1 0 -0.624767 0.684678 2.103458 5 1 0 -0.620698 -1.075080 1.868351 6 6 0 -1.409670 0.088356 -0.487814 7 1 0 -1.351526 0.208708 -1.574124 8 1 0 -1.984235 -0.818205 -0.268554 9 1 0 -1.949150 0.945971 -0.072414 10 6 0 0.781354 -1.176632 -0.487814 11 1 0 0.856509 -1.066102 -1.574124 12 1 0 1.793810 -1.215028 -0.072414 13 1 0 0.283531 -2.127500 -0.268553 14 8 0 0.690203 1.195466 -0.376652 15 6 0 1.249563 2.164306 0.358913 16 8 0 1.314829 2.277350 1.558639 17 1 0 1.674344 2.900049 -0.345396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532042 0.000000 3 H 2.190550 1.091298 0.000000 4 H 2.190550 1.091298 1.766805 0.000000 5 H 2.134912 1.096977 1.775398 1.775398 0.000000 6 C 1.531937 2.522468 3.486594 2.772429 2.743642 7 H 2.174508 3.478097 4.334054 3.778801 3.746045 8 H 2.169681 2.779978 3.789431 3.119816 2.547858 9 H 2.174158 2.760539 3.767335 2.560602 3.100968 10 C 1.531937 2.522468 2.772429 3.486594 2.743642 11 H 2.174508 3.478097 3.778801 4.334054 3.746045 12 H 2.174158 2.760539 2.560602 3.767335 3.100968 13 H 2.169681 2.779978 3.119816 3.789431 2.547858 14 O 1.481428 2.546324 2.853243 2.853243 3.451649 15 C 2.525362 2.960539 2.957338 2.957338 4.033597 16 O 3.010218 2.798336 2.568164 2.568164 3.883423 17 H 3.395837 4.040455 4.023763 4.023763 5.096032 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 H 1.095469 1.777465 0.000000 9 H 1.095034 1.776470 1.775392 0.000000 10 C 2.529977 2.765576 2.797324 3.483339 0.000000 11 H 2.765576 2.549620 3.136207 3.765009 1.094502 12 H 3.483339 3.765009 3.803887 4.321998 1.095034 13 H 2.797324 3.136207 2.618590 3.803887 1.095469 14 O 2.376450 2.564427 3.349503 2.668519 2.376450 15 C 3.478223 3.785058 4.443707 3.449949 3.478223 16 O 4.050007 4.604665 4.879028 3.884130 4.050007 17 H 4.175769 4.231901 5.216945 4.125852 4.175769 11 12 13 14 15 11 H 0.000000 12 H 1.776470 0.000000 13 H 1.777465 1.775392 0.000000 14 O 2.564427 2.668519 3.349503 0.000000 15 C 3.785058 3.449949 4.443707 1.338877 0.000000 16 O 4.604665 3.884130 4.879028 2.303472 1.206806 17 H 4.231901 4.125852 5.216945 1.968531 1.103543 16 17 16 O 0.000000 17 H 2.035277 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C3H2O2),X(C2H8)] Deg. of freedom 26 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 0.024139 0.695611 0.000000 2 6 0 -1.487146 0.444275 0.000000 3 1 0 -1.812338 -0.107794 -0.883403 4 1 0 -1.812338 -0.107794 0.883403 5 1 0 -1.983139 1.422717 0.000000 6 6 0 0.451364 1.446686 1.264988 7 1 0 1.534759 1.601907 1.274810 8 1 0 -0.040526 2.424506 1.309295 9 1 0 0.174004 0.881589 2.160999 10 6 0 0.451364 1.446686 -1.264988 11 1 0 1.534759 1.601907 -1.274810 12 1 0 0.174004 0.881589 -2.160999 13 1 0 -0.040526 2.424506 -1.309295 14 8 0 0.869010 -0.521280 0.000000 15 6 0 0.451364 -1.793351 0.000000 16 8 0 -0.672558 -2.232875 0.000000 17 1 0 1.353216 -2.429332 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0413856 1.9099738 1.8217925 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 326.2741178001 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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= 125 RedAO= T EigKep= 4.05D-03 NBF= 82 43 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 82 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/324309/Gau-24394.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') (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') 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) = -347.007932187 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 6.96D-15 2.56D-09 XBig12= 4.36D+01 2.89D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.96D-15 2.56D-09 XBig12= 1.61D+01 1.43D+00. 39 vectors produced by pass 2 Test12= 6.96D-15 2.56D-09 XBig12= 1.78D-01 4.98D-02. 39 vectors produced by pass 3 Test12= 6.96D-15 2.56D-09 XBig12= 9.18D-04 4.90D-03. 39 vectors produced by pass 4 Test12= 6.96D-15 2.56D-09 XBig12= 1.11D-06 1.38D-04. 26 vectors produced by pass 5 Test12= 6.96D-15 2.56D-09 XBig12= 8.14D-10 3.24D-06. 4 vectors produced by pass 6 Test12= 6.96D-15 2.56D-09 XBig12= 6.12D-13 7.97D-08. 1 vectors produced by pass 7 Test12= 6.96D-15 2.56D-09 XBig12= 5.37D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 39 vectors. Isotropic polarizability for W= 0.000000 58.93 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18865 -19.13500 -10.31292 -10.26475 -10.18502 Alpha occ. eigenvalues -- -10.18501 -10.17850 -1.09038 -1.01508 -0.81790 Alpha occ. eigenvalues -- -0.70057 -0.69692 -0.65345 -0.53916 -0.50445 Alpha occ. eigenvalues -- -0.46805 -0.46804 -0.44209 -0.42159 -0.42018 Alpha occ. eigenvalues -- -0.39525 -0.39165 -0.37359 -0.35694 -0.35669 Alpha occ. eigenvalues -- -0.33214 -0.29233 -0.26919 Alpha virt. eigenvalues -- 0.01592 0.07951 0.09143 0.13986 0.14385 Alpha virt. eigenvalues -- 0.14888 0.15268 0.16137 0.18605 0.19025 Alpha virt. eigenvalues -- 0.19604 0.20404 0.22035 0.23594 0.23979 Alpha virt. eigenvalues -- 0.28263 0.32037 0.48036 0.48704 0.50982 Alpha virt. eigenvalues -- 0.51375 0.54839 0.58458 0.59778 0.61003 Alpha virt. eigenvalues -- 0.65475 0.68368 0.70114 0.70815 0.72617 Alpha virt. eigenvalues -- 0.72842 0.83386 0.84093 0.85395 0.85878 Alpha virt. eigenvalues -- 0.88312 0.89225 0.89480 0.92490 0.92534 Alpha virt. eigenvalues -- 0.92715 0.93948 0.97078 0.98389 0.99603 Alpha virt. eigenvalues -- 1.01919 1.11560 1.11598 1.15842 1.30108 Alpha virt. eigenvalues -- 1.30765 1.38184 1.40358 1.47491 1.51863 Alpha virt. eigenvalues -- 1.53339 1.61122 1.61533 1.71404 1.72264 Alpha virt. eigenvalues -- 1.75660 1.76631 1.82923 1.83859 1.84652 Alpha virt. eigenvalues -- 1.85812 1.87892 1.92607 2.06611 2.06810 Alpha virt. eigenvalues -- 2.09744 2.17693 2.17916 2.20834 2.21597 Alpha virt. eigenvalues -- 2.23479 2.25887 2.26018 2.31405 2.33537 Alpha virt. eigenvalues -- 2.45749 2.52968 2.56171 2.63604 2.68004 Alpha virt. eigenvalues -- 2.74421 2.74550 2.92506 2.93218 3.13493 Alpha virt. eigenvalues -- 3.88779 3.97735 4.18617 4.23418 4.30522 Alpha virt. eigenvalues -- 4.31821 4.65464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.614681 0.386341 -0.023566 -0.023566 -0.026050 0.394016 2 C 0.386341 5.146224 0.370525 0.370525 0.343807 -0.068276 3 H -0.023566 0.370525 0.534535 -0.026196 -0.028587 0.005092 4 H -0.023566 0.370525 -0.026196 0.534535 -0.028587 -0.004909 5 H -0.026050 0.343807 -0.028587 -0.028587 0.603126 -0.004624 6 C 0.394016 -0.068276 0.005092 -0.004909 -0.004624 5.154143 7 H -0.025108 0.005528 -0.000180 -0.000048 -0.000038 0.365012 8 H -0.028251 -0.001687 -0.000030 -0.000004 0.002592 0.357346 9 H -0.025595 -0.004979 -0.000053 0.003975 -0.000022 0.365571 10 C 0.394016 -0.068276 -0.004909 0.005092 -0.004624 -0.067256 11 H -0.025108 0.005528 -0.000048 -0.000180 -0.000038 -0.005834 12 H -0.025595 -0.004979 0.003975 -0.000053 -0.000022 0.005453 13 H -0.028251 -0.001687 -0.000004 -0.000030 0.002592 -0.001507 14 O 0.172295 -0.034493 -0.001737 -0.001737 0.002372 -0.054162 15 C -0.011649 -0.003835 0.000930 0.000930 0.000432 0.000503 16 O -0.006413 0.002106 0.002123 0.002123 0.000872 0.000011 17 H 0.003905 0.000257 0.000013 0.000013 0.000025 -0.000380 7 8 9 10 11 12 1 C -0.025108 -0.028251 -0.025595 0.394016 -0.025108 -0.025595 2 C 0.005528 -0.001687 -0.004979 -0.068276 0.005528 -0.004979 3 H -0.000180 -0.000030 -0.000053 -0.004909 -0.000048 0.003975 4 H -0.000048 -0.000004 0.003975 0.005092 -0.000180 -0.000053 5 H -0.000038 0.002592 -0.000022 -0.004624 -0.000038 -0.000022 6 C 0.365012 0.357346 0.365571 -0.067256 -0.005834 0.005453 7 H 0.554662 -0.027203 -0.028271 -0.005834 0.004245 -0.000064 8 H -0.027203 0.573601 -0.026725 -0.001507 0.000157 -0.000061 9 H -0.028271 -0.026725 0.554702 0.005453 -0.000064 -0.000193 10 C -0.005834 -0.001507 0.005453 5.154143 0.365012 0.365571 11 H 0.004245 0.000157 -0.000064 0.365012 0.554662 -0.028271 12 H -0.000064 -0.000061 -0.000193 0.365571 -0.028271 0.554702 13 H 0.000157 0.001168 -0.000061 0.357346 -0.027203 -0.026725 14 O 0.000351 0.003558 -0.000293 -0.054162 0.000351 -0.000293 15 C 0.000013 -0.000038 0.000805 0.000503 0.000013 0.000805 16 O 0.000011 0.000005 -0.000070 0.000011 0.000011 -0.000070 17 H 0.000003 0.000009 -0.000047 -0.000380 0.000003 -0.000047 13 14 15 16 17 1 C -0.028251 0.172295 -0.011649 -0.006413 0.003905 2 C -0.001687 -0.034493 -0.003835 0.002106 0.000257 3 H -0.000004 -0.001737 0.000930 0.002123 0.000013 4 H -0.000030 -0.001737 0.000930 0.002123 0.000013 5 H 0.002592 0.002372 0.000432 0.000872 0.000025 6 C -0.001507 -0.054162 0.000503 0.000011 -0.000380 7 H 0.000157 0.000351 0.000013 0.000011 0.000003 8 H 0.001168 0.003558 -0.000038 0.000005 0.000009 9 H -0.000061 -0.000293 0.000805 -0.000070 -0.000047 10 C 0.357346 -0.054162 0.000503 0.000011 -0.000380 11 H -0.027203 0.000351 0.000013 0.000011 0.000003 12 H -0.026725 -0.000293 0.000805 -0.000070 -0.000047 13 H 0.573601 0.003558 -0.000038 0.000005 0.000009 14 O 0.003558 8.294601 0.260987 -0.062095 -0.087252 15 C -0.000038 0.260987 4.451410 0.543447 0.374522 16 O 0.000005 -0.062095 0.543447 7.992566 -0.055224 17 H 0.000009 -0.087252 0.374522 -0.055224 0.636830 Mulliken charges: 1 1 C 0.283897 2 C -0.442627 3 H 0.168115 4 H 0.168115 5 H 0.136773 6 C -0.440199 7 H 0.156762 8 H 0.147070 9 H 0.155867 10 C -0.440199 11 H 0.156762 12 H 0.155867 13 H 0.147070 14 O -0.441850 15 C 0.380260 16 O -0.419421 17 H 0.127741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283897 2 C 0.030375 6 C 0.019499 10 C 0.019499 14 O -0.441850 15 C 0.508001 16 O -0.419421 APT charges: 1 1 C 0.604647 2 C -0.010913 3 H 0.003876 4 H 0.003876 5 H -0.015476 6 C 0.010444 7 H -0.008771 8 H -0.013434 9 H -0.014199 10 C 0.010444 11 H -0.008771 12 H -0.014199 13 H -0.013434 14 O -0.941960 15 C 1.140582 16 O -0.680953 17 H -0.051758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.604647 2 C -0.018638 6 C -0.025960 10 C -0.025960 14 O -0.941960 15 C 1.088824 16 O -0.680953 Electronic spatial extent (au): = 802.5484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9363 Y= 2.2276 Z= 0.0000 Tot= 2.4163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9245 YY= -45.3066 ZZ= -41.8752 XY= -4.3302 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2224 YY= -1.6045 ZZ= 1.8269 XY= -4.3302 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1838 YYY= 2.0984 ZZZ= 0.0000 XYY= 11.6975 XXY= -1.9772 XXZ= 0.0000 XZZ= -0.4390 YZZ= -4.8049 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.7401 YYYY= -593.2373 ZZZZ= -214.8403 XXXY= -13.1988 XXXZ= 0.0000 YYYX= -45.9418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.4310 XXZZ= -76.4270 YYZZ= -132.4497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7627 N-N= 3.262741178001D+02 E-N=-1.461524365275D+03 KE= 3.437933186509D+02 Symmetry A' KE= 2.922668642707D+02 Symmetry A" KE= 5.152645438025D+01 Exact polarizability: 58.372 0.549 68.182 0.000 0.000 50.234 Approx polarizability: 87.360 5.692 90.404 0.000 0.000 66.714 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 --- -71.0004 -4.5381 0.0004 0.0011 0.0013 9.6665 Low frequencies --- 15.8258 217.6046 229.8346 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9261856 15.8802144 14.0603392 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 -- -70.9482 217.6025 229.8230 Red. masses -- 5.2470 1.6878 1.1877 Frc consts -- 0.0156 0.0471 0.0370 IR Inten -- 1.2537 7.0394 2.1448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 2 6 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 0.00 3 1 -0.08 -0.03 0.23 0.00 -0.04 0.01 -0.03 0.17 -0.10 4 1 0.08 0.03 0.23 0.00 0.04 0.01 0.03 -0.17 -0.10 5 1 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 0.20 6 6 0.05 0.18 -0.07 0.04 -0.07 -0.01 0.03 -0.04 0.00 7 1 0.06 0.16 -0.12 0.01 0.14 -0.14 0.08 -0.38 0.13 8 1 0.08 0.20 -0.20 -0.14 -0.17 0.20 0.33 0.12 -0.14 9 1 0.07 0.31 0.02 0.28 -0.24 -0.05 -0.26 0.11 0.00 10 6 -0.05 -0.18 -0.07 -0.04 0.07 -0.01 -0.03 0.04 0.00 11 1 -0.06 -0.16 -0.12 -0.01 -0.14 -0.14 -0.08 0.38 0.13 12 1 -0.07 -0.31 0.02 -0.28 0.24 -0.05 0.26 -0.11 0.00 13 1 -0.08 -0.20 -0.20 0.14 0.17 0.20 -0.33 -0.12 -0.14 14 8 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 -0.04 15 6 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.09 16 8 0.00 0.00 -0.36 0.00 0.00 -0.08 0.00 0.00 -0.03 17 1 0.00 0.00 0.26 0.00 0.00 0.64 0.00 0.00 0.29 4 5 6 A' A' A' Frequencies -- 239.1524 282.2879 307.3755 Red. masses -- 3.0176 1.2714 2.5797 Frc consts -- 0.1017 0.0597 0.1436 IR Inten -- 7.3897 1.9000 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.00 0.03 0.00 -0.04 0.01 0.00 2 6 -0.06 0.15 0.00 -0.01 0.06 0.00 -0.09 0.19 0.00 3 1 -0.06 0.15 0.00 -0.01 0.06 0.00 -0.18 0.25 0.00 4 1 -0.06 0.15 0.00 -0.01 0.06 0.00 -0.18 0.25 0.00 5 1 -0.04 0.16 0.00 0.00 0.06 0.00 0.08 0.27 0.00 6 6 0.05 0.05 -0.02 0.03 0.02 -0.01 -0.03 -0.16 0.09 7 1 0.09 -0.28 0.05 -0.02 0.36 -0.21 -0.02 -0.21 0.14 8 1 0.35 0.21 -0.16 -0.27 -0.14 0.21 0.00 -0.16 0.28 9 1 -0.20 0.23 0.01 0.39 -0.17 -0.01 -0.06 -0.34 -0.03 10 6 0.05 0.05 0.02 0.03 0.02 0.01 -0.03 -0.16 -0.09 11 1 0.09 -0.28 -0.05 -0.02 0.36 0.21 -0.02 -0.21 -0.14 12 1 -0.20 0.23 -0.01 0.39 -0.17 0.01 -0.06 -0.34 0.03 13 1 0.35 0.21 0.16 -0.27 -0.14 -0.21 0.00 -0.16 -0.28 14 8 -0.14 0.01 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 15 6 0.02 -0.05 0.00 -0.02 -0.02 0.00 0.08 0.05 0.00 16 8 0.11 -0.26 0.00 0.01 -0.09 0.00 0.08 0.06 0.00 17 1 0.13 0.10 0.00 0.02 0.02 0.00 0.09 0.06 0.00 7 8 9 A" A" A' Frequencies -- 319.7269 352.9391 412.3312 Red. masses -- 1.0373 2.3835 2.3797 Frc consts -- 0.0625 0.1749 0.2384 IR Inten -- 0.0681 2.4773 0.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.06 0.13 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.12 0.15 0.00 3 1 -0.08 0.47 -0.26 -0.22 -0.12 0.36 0.02 0.21 0.00 4 1 0.08 -0.47 -0.26 0.22 0.12 0.36 0.02 0.21 0.00 5 1 0.00 0.00 0.56 0.00 0.00 0.21 0.29 0.23 0.00 6 6 -0.02 0.02 -0.01 -0.15 0.01 -0.02 -0.12 0.05 0.04 7 1 -0.04 0.14 -0.05 -0.16 0.09 0.16 -0.14 0.21 0.29 8 1 -0.13 -0.04 0.02 -0.22 -0.02 -0.12 -0.27 -0.02 -0.14 9 1 0.07 -0.03 -0.01 -0.28 0.03 -0.05 -0.27 0.08 0.01 10 6 0.02 -0.02 -0.01 0.15 -0.01 -0.02 -0.12 0.05 -0.04 11 1 0.04 -0.14 -0.05 0.16 -0.09 0.16 -0.14 0.21 -0.29 12 1 -0.07 0.03 -0.01 0.28 -0.03 -0.05 -0.27 0.08 -0.01 13 1 0.13 0.04 0.02 0.22 0.02 -0.12 -0.27 -0.02 0.14 14 8 0.00 0.00 0.00 0.00 0.00 -0.16 0.08 -0.10 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.10 0.00 16 8 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.05 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.22 -0.03 -0.14 0.00 10 11 12 A' A" A' Frequencies -- 434.2313 470.2018 684.1738 Red. masses -- 2.6389 3.1389 4.1175 Frc consts -- 0.2932 0.4089 1.1356 IR Inten -- 1.9064 8.7072 6.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.00 0.00 0.00 0.16 0.08 -0.17 0.00 2 6 0.16 -0.09 0.00 0.00 0.00 -0.07 0.24 0.02 0.00 3 1 0.30 -0.19 0.01 0.24 0.04 -0.18 0.13 0.10 -0.01 4 1 0.30 -0.19 -0.01 -0.24 -0.04 -0.18 0.13 0.10 0.01 5 1 -0.10 -0.22 0.00 0.00 0.00 -0.18 0.43 0.12 0.00 6 6 0.00 -0.01 0.15 0.04 0.15 0.12 -0.04 -0.11 -0.16 7 1 0.00 -0.05 0.33 0.03 0.24 0.04 -0.06 -0.02 -0.11 8 1 0.01 -0.01 0.31 -0.01 0.14 -0.08 -0.13 -0.16 -0.33 9 1 -0.14 -0.20 -0.01 0.10 0.34 0.26 -0.07 -0.02 -0.11 10 6 0.00 -0.01 -0.15 -0.04 -0.15 0.12 -0.04 -0.11 0.16 11 1 0.00 -0.05 -0.33 -0.03 -0.24 0.04 -0.06 -0.02 0.11 12 1 -0.14 -0.20 0.01 -0.10 -0.34 0.26 -0.07 -0.02 0.11 13 1 0.01 -0.01 -0.31 0.01 -0.14 -0.08 -0.13 -0.16 0.33 14 8 -0.08 0.08 0.00 0.00 0.00 -0.24 -0.19 0.15 0.00 15 6 -0.09 0.06 0.00 0.00 0.00 0.04 -0.05 0.18 0.00 16 8 -0.03 -0.09 0.00 0.00 0.00 -0.04 0.04 -0.01 0.00 17 1 -0.04 0.13 0.00 0.00 0.00 0.23 0.06 0.33 0.00 13 14 15 A' A' A" Frequencies -- 802.5642 837.7628 934.1128 Red. masses -- 8.2310 2.7420 1.6648 Frc consts -- 3.1237 1.1339 0.8559 IR Inten -- 19.6278 9.0301 0.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.11 0.22 0.00 0.00 0.00 -0.13 2 6 -0.08 -0.01 0.00 0.14 0.08 0.00 0.00 0.00 -0.07 3 1 -0.21 0.09 -0.02 0.36 -0.06 0.01 -0.30 -0.06 0.08 4 1 -0.21 0.09 0.02 0.36 -0.06 -0.01 0.30 0.06 0.08 5 1 0.13 0.10 0.00 -0.21 -0.10 0.00 0.00 0.00 0.11 6 6 -0.04 -0.04 -0.10 -0.07 -0.03 -0.14 0.02 0.12 0.06 7 1 -0.02 -0.18 -0.18 -0.05 -0.21 -0.23 0.05 -0.07 0.18 8 1 0.08 0.01 0.05 0.06 0.02 0.13 0.13 0.16 0.46 9 1 0.01 -0.13 -0.14 -0.05 -0.23 -0.26 -0.02 -0.20 -0.16 10 6 -0.04 -0.04 0.10 -0.07 -0.03 0.14 -0.02 -0.12 0.06 11 1 -0.02 -0.18 0.18 -0.05 -0.21 0.23 -0.05 0.07 0.18 12 1 0.01 -0.13 0.14 -0.05 -0.23 0.26 0.02 0.20 -0.16 13 1 0.08 0.01 -0.05 0.06 0.02 -0.13 -0.13 -0.16 0.46 14 8 0.46 0.20 0.00 0.04 -0.07 0.00 0.00 0.00 -0.01 15 6 -0.26 0.22 0.00 0.04 -0.09 0.00 0.00 0.00 -0.01 16 8 -0.13 -0.32 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 17 1 -0.30 0.17 0.00 0.00 -0.17 0.00 0.00 0.00 0.01 16 17 18 A' A" A" Frequencies -- 935.9795 982.3562 1033.4420 Red. masses -- 1.6122 1.2023 1.6285 Frc consts -- 0.8322 0.6836 1.0247 IR Inten -- 0.7700 0.0050 0.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.13 -0.05 0.00 0.00 0.00 0.08 0.00 0.00 -0.02 3 1 -0.08 0.14 -0.04 0.37 0.09 -0.11 -0.08 -0.02 0.02 4 1 -0.08 0.14 0.04 -0.37 -0.09 -0.11 0.08 0.02 0.02 5 1 0.52 0.15 0.00 0.00 0.00 -0.16 0.00 0.00 0.02 6 6 -0.06 0.04 0.07 0.06 0.03 -0.04 0.03 -0.01 0.02 7 1 -0.02 -0.18 -0.30 0.04 0.10 0.37 0.01 0.10 0.10 8 1 0.19 0.15 0.21 -0.12 -0.07 0.06 -0.06 -0.05 -0.10 9 1 0.20 0.08 0.17 -0.22 -0.19 -0.26 -0.03 0.06 0.04 10 6 -0.06 0.04 -0.07 -0.06 -0.03 -0.04 -0.03 0.01 0.02 11 1 -0.02 -0.18 0.30 -0.04 -0.10 0.37 -0.01 -0.10 0.10 12 1 0.20 0.08 -0.17 0.22 0.19 -0.26 0.03 -0.06 0.04 13 1 0.19 0.15 -0.21 0.12 0.07 0.06 0.06 0.05 -0.10 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 17 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.92 19 20 21 A" A' A' Frequencies -- 1066.8819 1073.7983 1209.0018 Red. masses -- 1.4099 1.4165 2.7327 Frc consts -- 0.9455 0.9623 2.3534 IR Inten -- 0.9212 6.7105 312.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 -0.01 0.00 -0.14 0.22 0.00 2 6 0.00 0.00 -0.08 0.03 0.10 0.00 0.04 -0.11 0.00 3 1 -0.30 -0.07 0.07 0.29 -0.12 0.05 -0.19 0.19 -0.09 4 1 0.30 0.07 0.07 0.29 -0.12 -0.05 -0.19 0.19 0.09 5 1 0.00 0.00 0.11 -0.38 -0.11 0.00 0.47 0.13 0.00 6 6 0.09 -0.04 0.03 -0.02 -0.07 0.07 0.06 -0.07 0.01 7 1 0.04 0.28 0.30 -0.03 0.07 -0.18 0.01 0.23 0.07 8 1 -0.17 -0.15 -0.28 -0.01 -0.04 -0.25 -0.14 -0.14 -0.28 9 1 -0.12 0.13 0.07 0.12 0.28 0.32 -0.14 0.14 0.07 10 6 -0.09 0.04 0.03 -0.02 -0.07 -0.07 0.06 -0.07 -0.01 11 1 -0.04 -0.28 0.30 -0.03 0.07 0.18 0.01 0.23 -0.07 12 1 0.12 -0.13 0.07 0.12 0.28 -0.32 -0.14 0.14 -0.07 13 1 0.17 0.15 -0.28 -0.01 -0.04 0.25 -0.14 -0.14 0.28 14 8 0.00 0.00 0.01 0.04 0.00 0.00 0.00 -0.15 0.00 15 6 0.00 0.00 0.06 -0.01 0.04 0.00 -0.02 0.15 0.00 16 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.01 0.00 17 1 0.00 0.00 -0.28 -0.03 0.02 0.00 -0.09 0.03 0.00 22 23 24 A' A" A' Frequencies -- 1247.9088 1282.1793 1292.8447 Red. masses -- 4.5369 2.7239 2.9116 Frc consts -- 4.1627 2.6384 2.8673 IR Inten -- 161.9769 18.9742 16.8956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.00 0.00 0.00 0.35 0.31 0.18 0.00 2 6 0.02 -0.08 0.00 0.00 0.00 -0.13 -0.07 -0.06 0.00 3 1 -0.15 0.15 -0.08 -0.35 -0.16 0.11 -0.27 0.07 -0.01 4 1 -0.15 0.15 0.08 0.35 0.16 0.11 -0.27 0.07 0.01 5 1 0.25 0.05 0.00 0.00 0.00 0.31 -0.04 -0.02 0.00 6 6 0.05 -0.09 0.02 0.01 0.02 -0.09 -0.11 -0.05 0.02 7 1 0.00 0.18 0.00 0.03 -0.15 0.04 -0.08 -0.12 -0.42 8 1 -0.12 -0.15 -0.34 -0.14 -0.08 0.03 0.18 0.10 -0.18 9 1 -0.08 0.15 0.12 -0.14 -0.23 -0.29 0.21 0.01 0.14 10 6 0.05 -0.09 -0.02 -0.01 -0.02 -0.09 -0.11 -0.05 -0.02 11 1 0.00 0.18 0.00 -0.03 0.15 0.04 -0.08 -0.12 0.42 12 1 -0.08 0.15 -0.12 0.14 0.23 -0.29 0.21 0.01 -0.14 13 1 -0.12 -0.15 0.34 0.14 0.08 0.03 0.18 0.10 0.18 14 8 0.01 0.31 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.00 15 6 0.09 -0.34 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 17 1 0.11 -0.30 0.00 0.00 0.00 0.09 0.04 0.07 0.00 25 26 27 A" A' A' Frequencies -- 1427.9463 1435.4947 1441.1248 Red. masses -- 1.2711 1.2364 1.1383 Frc consts -- 1.5271 1.5011 1.3928 IR Inten -- 10.2375 11.5788 0.2758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.02 0.00 0.00 2 6 0.00 0.00 0.01 0.08 0.02 0.00 -0.05 0.00 0.00 3 1 0.00 0.03 -0.01 -0.29 0.01 0.13 0.15 -0.04 -0.05 4 1 0.00 -0.03 -0.01 -0.29 0.01 -0.13 0.15 -0.04 0.05 5 1 0.00 0.00 -0.07 -0.28 -0.16 0.00 0.17 0.10 0.00 6 6 0.03 0.05 0.09 0.03 0.04 0.06 -0.01 -0.01 -0.01 7 1 0.05 -0.19 -0.34 0.05 -0.19 -0.23 -0.02 0.04 0.06 8 1 -0.19 -0.05 -0.38 -0.20 -0.06 -0.24 0.06 0.03 0.05 9 1 -0.13 -0.31 -0.20 -0.11 -0.21 -0.15 0.05 0.04 0.04 10 6 -0.03 -0.05 0.09 0.03 0.04 -0.06 -0.01 -0.01 0.01 11 1 -0.05 0.19 -0.34 0.05 -0.19 0.23 -0.02 0.04 -0.06 12 1 0.13 0.31 -0.20 -0.11 -0.21 0.15 0.05 0.04 -0.04 13 1 0.19 0.05 -0.38 -0.20 -0.06 0.24 0.06 0.03 -0.05 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.00 0.06 -0.01 0.00 17 1 0.00 0.00 -0.01 -0.23 -0.29 0.00 -0.57 -0.73 0.00 28 29 30 A' A" A' Frequencies -- 1461.9265 1502.7546 1507.7302 Red. masses -- 1.2233 1.0476 1.0443 Frc consts -- 1.5404 1.3939 1.3987 IR Inten -- 7.6917 0.0539 1.3038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 2 6 0.11 0.01 0.00 0.00 0.00 -0.03 0.00 -0.05 0.00 3 1 -0.39 0.07 0.14 0.16 -0.17 0.03 0.11 0.44 -0.34 4 1 -0.39 0.07 -0.14 -0.16 0.17 0.03 0.11 0.44 0.34 5 1 -0.39 -0.23 0.00 0.00 0.00 0.36 -0.29 -0.18 0.00 6 6 -0.01 -0.04 -0.05 -0.03 -0.01 0.02 -0.01 0.02 -0.01 7 1 -0.04 0.16 0.19 -0.06 0.28 0.07 0.02 -0.20 0.14 8 1 0.14 0.03 0.24 0.34 0.18 -0.23 -0.12 -0.05 -0.05 9 1 0.05 0.21 0.12 0.11 -0.26 -0.11 0.18 0.01 0.05 10 6 -0.01 -0.04 0.05 0.03 0.01 0.02 -0.01 0.02 0.01 11 1 -0.04 0.16 -0.19 0.06 -0.28 0.07 0.02 -0.20 -0.14 12 1 0.05 0.21 -0.12 -0.11 0.26 -0.11 0.18 0.01 -0.05 13 1 0.14 0.03 -0.24 -0.34 -0.18 -0.23 -0.12 -0.05 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.09 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 31 32 33 A" A' A" Frequencies -- 1515.5246 1527.5233 1531.4464 Red. masses -- 1.0455 1.0600 1.0565 Frc consts -- 1.4148 1.4573 1.4599 IR Inten -- 0.1648 4.2633 2.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 3 1 0.05 -0.05 0.01 -0.01 -0.09 0.05 0.31 -0.29 0.04 4 1 -0.05 0.05 0.01 -0.01 -0.09 -0.05 -0.31 0.29 0.04 5 1 0.00 0.00 0.11 0.09 0.05 0.00 0.00 0.00 0.61 6 6 0.03 -0.03 0.01 0.02 0.01 -0.02 0.01 0.01 0.00 7 1 -0.02 0.28 -0.35 0.06 -0.30 -0.10 0.04 -0.21 0.00 8 1 0.09 0.01 0.23 -0.36 -0.20 0.28 -0.22 -0.10 0.06 9 1 -0.46 0.11 -0.06 -0.13 0.32 0.14 0.02 0.12 0.08 10 6 -0.03 0.03 0.01 0.02 0.01 0.02 -0.01 -0.01 0.00 11 1 0.02 -0.28 -0.35 0.06 -0.30 0.10 -0.04 0.21 0.00 12 1 0.46 -0.11 -0.06 -0.13 0.32 -0.14 -0.02 -0.12 0.08 13 1 -0.09 -0.01 0.23 -0.36 -0.20 -0.28 0.22 0.10 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 35 36 A' A' A' Frequencies -- 1544.4270 1823.9840 3032.2456 Red. masses -- 1.0548 9.6809 1.0888 Frc consts -- 1.4824 18.9761 5.8984 IR Inten -- 8.3903 347.4681 95.7022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 -0.22 0.18 -0.02 0.07 -0.02 0.00 0.00 0.01 4 1 -0.09 -0.22 -0.18 -0.02 0.07 0.02 0.00 0.00 -0.01 5 1 0.15 0.08 0.00 -0.09 -0.04 0.00 -0.01 0.02 0.00 6 6 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.24 0.33 0.00 -0.02 -0.02 0.01 0.00 0.00 8 1 -0.09 -0.02 -0.20 0.02 0.01 0.06 0.00 0.01 0.00 9 1 0.41 -0.06 0.07 0.00 0.01 0.00 0.00 0.00 0.01 10 6 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.02 -0.24 -0.33 0.00 -0.02 0.02 0.01 0.00 0.00 12 1 0.41 -0.06 -0.07 0.00 0.01 0.00 0.00 0.00 -0.01 13 1 -0.09 -0.02 0.20 0.02 0.01 -0.06 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.62 0.30 0.00 0.07 -0.05 0.00 16 8 -0.01 0.00 0.00 -0.44 -0.17 0.00 0.00 0.00 0.00 17 1 0.02 0.02 0.00 0.13 -0.49 0.00 -0.80 0.59 0.00 37 38 39 A" A' A' Frequencies -- 3055.9269 3058.1396 3066.1004 Red. masses -- 1.0344 1.0383 1.0424 Frc consts -- 5.6917 5.7214 5.7737 IR Inten -- 18.2863 8.7654 18.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.04 -0.03 0.00 3 1 0.00 0.00 0.00 -0.06 -0.12 -0.18 -0.08 -0.15 -0.23 4 1 0.00 0.00 0.00 -0.06 -0.12 0.18 -0.08 -0.15 0.23 5 1 0.00 0.00 0.00 -0.22 0.46 0.00 -0.30 0.62 0.00 6 6 0.01 0.02 0.03 0.00 0.02 0.02 -0.01 -0.01 -0.02 7 1 -0.38 -0.05 0.00 -0.30 -0.04 0.00 0.24 0.03 0.00 8 1 0.20 -0.39 -0.01 0.16 -0.31 -0.01 -0.11 0.21 0.01 9 1 0.11 0.22 -0.32 0.08 0.17 -0.26 -0.07 -0.14 0.21 10 6 -0.01 -0.02 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.02 11 1 0.38 0.05 0.00 -0.30 -0.04 0.00 0.24 0.03 0.00 12 1 -0.11 -0.22 -0.32 0.08 0.17 0.26 -0.07 -0.14 -0.21 13 1 -0.20 0.39 -0.01 0.16 -0.31 0.01 -0.11 0.21 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 40 41 42 A" A' A" Frequencies -- 3127.5086 3130.4752 3133.9407 Red. masses -- 1.1028 1.1011 1.1041 Frc consts -- 6.3553 6.3578 6.3889 IR Inten -- 7.6334 19.4489 6.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.02 -0.06 -0.10 -0.17 0.01 0.01 0.02 4 1 0.01 0.01 -0.02 -0.06 -0.10 0.17 -0.01 -0.01 0.02 5 1 0.00 0.00 0.00 0.05 -0.11 0.00 0.00 0.00 0.00 6 6 -0.03 0.05 -0.02 0.01 -0.05 0.03 -0.06 -0.02 0.03 7 1 0.20 0.04 -0.01 0.01 -0.01 0.01 0.55 0.07 0.00 8 1 0.25 -0.48 -0.02 -0.22 0.41 0.02 0.04 -0.09 0.00 9 1 -0.11 -0.20 0.32 0.13 0.25 -0.39 0.10 0.22 -0.34 10 6 0.03 -0.05 -0.02 0.01 -0.05 -0.03 0.06 0.02 0.03 11 1 -0.20 -0.04 -0.01 0.01 -0.01 -0.01 -0.55 -0.07 0.00 12 1 0.11 0.20 0.32 0.13 0.25 0.39 -0.10 -0.22 -0.34 13 1 -0.25 0.48 -0.02 -0.22 0.41 -0.02 -0.04 0.09 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A' A" Frequencies -- 3138.4952 3143.3183 3174.3958 Red. masses -- 1.1028 1.0925 1.1040 Frc consts -- 6.4002 6.3599 6.5548 IR Inten -- 39.7154 33.2818 14.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.09 3 1 0.02 0.03 0.04 0.17 0.28 0.47 0.20 0.37 0.56 4 1 0.02 0.03 -0.04 0.17 0.28 -0.47 -0.20 -0.37 0.56 5 1 -0.01 0.01 0.00 -0.22 0.42 0.00 0.00 0.00 -0.01 6 6 -0.06 0.00 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 7 1 0.59 0.08 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 8 1 0.11 -0.24 0.00 -0.08 0.15 0.01 0.01 -0.01 0.00 9 1 0.06 0.15 -0.22 0.04 0.07 -0.11 -0.01 -0.02 0.03 10 6 -0.06 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 11 1 0.59 0.08 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 12 1 0.06 0.15 0.22 0.04 0.07 0.11 0.01 0.02 0.03 13 1 0.11 -0.24 0.00 -0.08 0.15 -0.01 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.02 -0.01 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 102.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 446.564961 944.903652 990.640390 X 0.103643 0.994615 0.000000 Y 0.994615 -0.103643 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19396 0.09166 0.08743 Rotational constants (GHZ): 4.04139 1.90997 1.82179 1 imaginary frequencies ignored. Zero-point vibrational energy 385371.6 (Joules/Mol) 92.10603 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 313.08 330.66 344.09 406.15 442.24 (Kelvin) 460.02 507.80 593.25 624.76 676.51 984.37 1154.71 1205.35 1343.98 1346.66 1413.39 1486.89 1535.00 1544.95 1739.48 1795.46 1844.77 1860.11 2054.49 2065.35 2073.45 2103.38 2162.13 2169.28 2180.50 2197.76 2203.41 2222.08 2624.30 4362.72 4396.79 4399.98 4411.43 4499.78 4504.05 4509.04 4515.59 4522.53 4567.24 Zero-point correction= 0.146780 (Hartree/Particle) Thermal correction to Energy= 0.154188 Thermal correction to Enthalpy= 0.155132 Thermal correction to Gibbs Free Energy= 0.115996 Sum of electronic and zero-point Energies= -346.861152 Sum of electronic and thermal Energies= -346.853744 Sum of electronic and thermal Enthalpies= -346.852800 Sum of electronic and thermal Free Energies= -346.891936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.755 27.927 82.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.527 Vibrational 94.977 21.965 15.064 Vibration 1 0.646 1.814 1.979 Vibration 2 0.652 1.795 1.880 Vibration 3 0.657 1.781 1.809 Vibration 4 0.681 1.706 1.520 Vibration 5 0.697 1.660 1.376 Vibration 6 0.706 1.636 1.312 Vibration 7 0.729 1.569 1.153 Vibration 8 0.776 1.443 0.918 Vibration 9 0.795 1.396 0.845 Vibration 10 0.827 1.316 0.737 Q Log10(Q) Ln(Q) Total Bot 0.442296D-53 -53.354287 -122.852785 Total V=0 0.144485D+15 14.159823 32.604196 Vib (Bot) 0.471501D-66 -66.326517 -152.722450 Vib (Bot) 1 0.909923D+00 -0.040995 -0.094395 Vib (Bot) 2 0.857067D+00 -0.066985 -0.154240 Vib (Bot) 3 0.820215D+00 -0.086072 -0.198188 Vib (Bot) 4 0.680259D+00 -0.167325 -0.385281 Vib (Bot) 5 0.616119D+00 -0.210335 -0.484315 Vib (Bot) 6 0.588043D+00 -0.230591 -0.530955 Vib (Bot) 7 0.521752D+00 -0.282536 -0.650563 Vib (Bot) 8 0.428328D+00 -0.368223 -0.847865 Vib (Bot) 9 0.399930D+00 -0.398016 -0.916466 Vib (Bot) 10 0.358666D+00 -0.445309 -1.025363 Vib (V=0) 0.154025D+02 1.187592 2.734532 Vib (V=0) 1 0.153825D+01 0.187027 0.430645 Vib (V=0) 2 0.149225D+01 0.173842 0.400286 Vib (V=0) 3 0.146060D+01 0.164531 0.378848 Vib (V=0) 4 0.134425D+01 0.128479 0.295834 Vib (V=0) 5 0.129348D+01 0.111758 0.257333 Vib (V=0) 6 0.127188D+01 0.104445 0.240494 Vib (V=0) 7 0.122265D+01 0.087303 0.201022 Vib (V=0) 8 0.115838D+01 0.063851 0.147023 Vib (V=0) 9 0.114027D+01 0.057007 0.131264 Vib (V=0) 10 0.111534D+01 0.047407 0.109158 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.231441D+06 5.364441 12.352081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011830 -0.000020491 0.000003748 2 6 0.000000587 0.000001017 -0.000002376 3 1 0.000000429 -0.000006022 -0.000007012 4 1 -0.000005430 -0.000002640 -0.000007012 5 1 -0.000003754 -0.000006502 -0.000004240 6 6 0.000022249 0.000008428 0.000006238 7 1 0.000000943 0.000000980 0.000003409 8 1 -0.000016928 -0.000006826 -0.000008950 9 1 0.000006208 -0.000000302 0.000002283 10 6 -0.000003825 0.000023483 0.000006238 11 1 0.000000377 0.000001307 0.000003409 12 1 -0.000003366 0.000005225 0.000002283 13 1 0.000002552 -0.000018074 -0.000008950 14 8 0.000042848 0.000074216 -0.000001998 15 6 -0.000029755 -0.000051537 -0.000014004 16 8 -0.000005011 -0.000008680 0.000045188 17 1 0.000003705 0.000006418 -0.000018256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074216 RMS 0.000018038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055295 RMS 0.000012500 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 --- -0.00612 0.00246 0.00351 0.00516 0.01053 Eigenvalues --- 0.03941 0.04450 0.04582 0.04663 0.04690 Eigenvalues --- 0.04724 0.04831 0.04945 0.06094 0.07120 Eigenvalues --- 0.11938 0.12547 0.12713 0.12719 0.13263 Eigenvalues --- 0.14365 0.14489 0.15147 0.15243 0.15426 Eigenvalues --- 0.17940 0.18911 0.21581 0.26739 0.27970 Eigenvalues --- 0.27987 0.31893 0.32750 0.33709 0.33964 Eigenvalues --- 0.34067 0.34156 0.34235 0.34822 0.34906 Eigenvalues --- 0.34981 0.35407 0.39301 0.55445 0.89681 Eigenvalue 1 is -6.12D-03 should be greater than 0.000000 Eigenvector: D28 D30 D29 D9 D31 1 0.57831 0.53401 0.53401 -0.13431 0.12523 D7 D8 D32 D6 D3 1 -0.10588 -0.10588 0.10327 -0.07504 -0.07504 Angle between quadratic step and forces= 55.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014609 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.36D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89514 -0.00002 0.00000 -0.00004 -0.00004 2.89510 R2 2.89494 -0.00001 0.00000 -0.00007 -0.00007 2.89487 R3 2.89494 -0.00001 0.00000 -0.00007 -0.00007 2.89487 R4 2.79949 0.00003 0.00000 0.00021 0.00021 2.79971 R5 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 R6 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 R7 2.07299 0.00000 0.00000 0.00001 0.00001 2.07300 R8 2.06831 -0.00001 0.00000 -0.00001 -0.00001 2.06830 R9 2.07014 0.00002 0.00000 0.00005 0.00005 2.07018 R10 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06931 R11 2.06831 -0.00001 0.00000 -0.00001 -0.00001 2.06830 R12 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06931 R13 2.07014 0.00002 0.00000 0.00005 0.00005 2.07018 R14 2.53011 -0.00006 0.00000 -0.00012 -0.00012 2.52999 R15 2.28053 0.00004 0.00000 0.00005 0.00005 2.28058 R16 2.08539 0.00002 0.00000 0.00008 0.00008 2.08547 A1 1.93428 0.00000 0.00000 -0.00002 -0.00002 1.93426 A2 1.93428 0.00000 0.00000 -0.00002 -0.00002 1.93426 A3 2.01288 0.00000 0.00000 -0.00002 -0.00002 2.01285 A4 1.94304 0.00001 0.00000 0.00015 0.00015 1.94320 A5 1.81696 0.00000 0.00000 -0.00004 -0.00004 1.81691 A6 1.81696 0.00000 0.00000 -0.00004 -0.00004 1.81691 A7 1.95729 -0.00001 0.00000 -0.00004 -0.00004 1.95725 A8 1.95729 -0.00001 0.00000 -0.00004 -0.00004 1.95725 A9 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87514 A10 1.88659 0.00001 0.00000 0.00007 0.00007 1.88666 A11 1.89282 0.00000 0.00000 0.00002 0.00002 1.89284 A12 1.89282 0.00000 0.00000 0.00002 0.00002 1.89284 A13 1.93156 0.00000 0.00000 0.00003 0.00003 1.93159 A14 1.92389 0.00002 0.00000 0.00014 0.00014 1.92402 A15 1.93052 -0.00001 0.00000 -0.00009 -0.00009 1.93043 A16 1.89390 -0.00001 0.00000 -0.00006 -0.00006 1.89385 A17 1.89290 0.00000 0.00000 0.00001 0.00001 1.89291 A18 1.88999 0.00000 0.00000 -0.00003 -0.00003 1.88997 A19 1.93156 0.00000 0.00000 0.00003 0.00003 1.93159 A20 1.93052 -0.00001 0.00000 -0.00009 -0.00009 1.93043 A21 1.92389 0.00002 0.00000 0.00014 0.00014 1.92402 A22 1.89290 0.00000 0.00000 0.00001 0.00001 1.89291 A23 1.89390 -0.00001 0.00000 -0.00006 -0.00006 1.89385 A24 1.88999 0.00000 0.00000 -0.00003 -0.00003 1.88997 A25 2.21748 -0.00005 0.00000 -0.00014 -0.00014 2.21734 A26 2.26081 0.00000 0.00000 0.00003 0.00003 2.26083 A27 1.86777 -0.00002 0.00000 -0.00009 -0.00009 1.86768 A28 2.15461 0.00002 0.00000 0.00006 0.00006 2.15467 D1 -3.12168 0.00000 0.00000 0.00007 0.00007 -3.12161 D2 -0.99508 0.00000 0.00000 0.00010 0.00010 -0.99498 D3 1.08321 0.00000 0.00000 0.00009 0.00009 1.08330 D4 0.99508 0.00000 0.00000 -0.00010 -0.00010 0.99498 D5 3.12168 0.00000 0.00000 -0.00007 -0.00007 3.12161 D6 -1.08321 0.00000 0.00000 -0.00009 -0.00009 -1.08330 D7 -1.06330 0.00000 0.00000 -0.00002 -0.00002 -1.06331 D8 1.06330 0.00000 0.00000 0.00002 0.00002 1.06331 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11586 0.00000 0.00000 0.00004 0.00004 3.11590 D11 -1.07211 0.00000 0.00000 0.00008 0.00008 -1.07203 D12 1.01757 0.00000 0.00000 0.00007 0.00007 1.01764 D13 -1.00591 0.00000 0.00000 0.00012 0.00012 -1.00580 D14 1.08930 0.00000 0.00000 0.00016 0.00016 1.08946 D15 -3.10420 0.00000 0.00000 0.00015 0.00015 -3.10405 D16 0.94156 0.00000 0.00000 0.00011 0.00011 0.94167 D17 3.03678 0.00001 0.00000 0.00015 0.00015 3.03693 D18 -1.15673 0.00001 0.00000 0.00014 0.00014 -1.15659 D19 -3.11586 0.00000 0.00000 -0.00004 -0.00004 -3.11590 D20 -1.01757 0.00000 0.00000 -0.00007 -0.00007 -1.01764 D21 1.07211 0.00000 0.00000 -0.00008 -0.00008 1.07203 D22 1.00591 0.00000 0.00000 -0.00012 -0.00012 1.00580 D23 3.10420 0.00000 0.00000 -0.00015 -0.00015 3.10405 D24 -1.08930 0.00000 0.00000 -0.00016 -0.00016 -1.08946 D25 -0.94156 0.00000 0.00000 -0.00011 -0.00011 -0.94167 D26 1.15673 -0.00001 0.00000 -0.00014 -0.00014 1.15659 D27 -3.03678 -0.00001 0.00000 -0.00015 -0.00015 -3.03693 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.12292 -0.00001 0.00000 -0.00007 -0.00007 2.12286 D30 -2.12292 0.00001 0.00000 0.00007 0.00007 -2.12286 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.296799D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5319 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5319 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(6,9) 1.095 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R12 R(10,12) 1.095 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3389 -DE/DX = -0.0001 ! ! R15 R(15,16) 1.2068 -DE/DX = 0.0 ! ! R16 R(15,17) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.826 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.826 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.3295 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.3281 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.104 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.104 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1443 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1443 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.4392 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0937 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4506 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4506 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.6703 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.2306 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.6108 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5127 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4552 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2887 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6703 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.6108 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.2306 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.4552 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5127 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2887 -DE/DX = 0.0 ! ! A25 A(1,14,15) 127.0523 -DE/DX = 0.0 ! ! A26 A(14,15,16) 129.5346 -DE/DX = 0.0 ! ! A27 A(14,15,17) 107.0153 -DE/DX = 0.0 ! ! A28 A(16,15,17) 123.4501 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8591 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.0141 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.0634 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.0141 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.8591 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.0634 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9225 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9225 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.5256 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.4273 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.3025 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -57.6346 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.4124 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.8578 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 53.9474 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 173.9945 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -66.2757 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.5256 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.3025 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.4273 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 57.6346 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.8578 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -62.4124 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -53.9474 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 66.2757 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -173.9945 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 121.6346 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) -121.6346 -DE/DX = 0.0 ! ! D31 D(1,14,15,16) 0.0 -DE/DX = 0.0 ! ! D32 D(1,14,15,17) 180.0 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 13.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:58:41 2019.