Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261959/Gau-953791.inp" -scrdir="/scratch/webmo-1704971/261959/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 953792. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C5H10O2 propyl acetate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. 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 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 -180. D2 180. D3 -180. D4 180. D5 -60. D6 60. D7 -60. D8 60. D9 60. D10 -60. D11 180. D12 -180. D13 -60. D14 60. 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(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,12) 1.09 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,11) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D14 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D15 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D16 D(12,4,5,10) -180.0 estimate D2E/DX2 ! ! D17 D(12,4,5,11) -60.0 estimate D2E/DX2 ! ! D18 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(13,4,5,10) 60.0 estimate D2E/DX2 ! ! D20 D(13,4,5,11) -180.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D23 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D25 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D27 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D28 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D29 D(11,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 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 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 6 0 2.750964 -0.000000 5.843333 7 1 0 3.778626 -0.000000 6.206667 8 1 0 2.237133 0.889981 6.206667 9 1 0 2.237133 -0.889981 6.206667 10 1 0 3.264795 -0.889981 3.940000 11 1 0 3.264795 0.889981 3.940000 12 1 0 0.785207 0.889981 4.153333 13 1 0 0.785207 -0.889981 4.153333 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 C 6.458510 5.107493 3.838524 2.514809 1.540000 7 H 7.266411 6.004647 4.635583 3.462461 2.163046 8 H 6.657292 5.251153 4.124605 2.740870 2.163046 9 H 6.657292 5.251153 4.124605 2.740870 2.163046 10 H 5.193703 4.148609 2.716389 2.163046 1.090000 11 H 5.193703 4.148609 2.716389 2.163046 1.090000 12 H 4.319583 2.870214 2.127933 1.090000 2.163046 13 H 4.319583 2.870214 2.127933 1.090000 2.163046 14 O 2.441460 1.275000 2.405852 2.894067 4.402422 15 H 1.090000 2.163046 3.528982 4.760642 6.004647 16 H 1.090000 2.163046 2.906681 4.319583 5.251153 17 H 1.090000 2.163046 2.906681 4.319583 5.251153 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 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080995 2.514809 2.488748 14 O 5.319820 6.330561 5.309486 5.309486 4.794417 15 H 7.266411 8.140350 7.390254 7.390254 6.142958 16 H 6.657292 7.390254 6.792251 7.021605 5.408766 17 H 6.657292 7.390254 7.021605 6.792251 5.107493 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 O 4.794417 2.875026 2.875026 0.000000 15 H 6.142958 4.947609 4.947609 2.541985 0.000000 16 H 5.107493 4.524812 4.862323 3.140998 1.779963 17 H 5.408766 4.862323 4.524812 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048527 -2.898512 -0.000000 2 6 0 1.048527 -1.358512 -0.000000 3 8 0 -0.250511 -0.608512 0.000000 4 6 0 -0.250511 0.891488 0.000000 5 6 0 -1.702437 1.404821 0.000000 6 6 0 -1.702437 2.944821 0.000000 7 1 0 -2.730098 3.308155 0.000000 8 1 0 -1.188606 3.308155 0.889981 9 1 0 -1.188606 3.308155 -0.889981 10 1 0 -2.216267 1.041488 -0.889981 11 1 0 -2.216267 1.041488 0.889981 12 1 0 0.263320 1.254821 0.889981 13 1 0 0.263320 1.254821 -0.889981 14 8 0 2.152710 -0.721012 -0.000000 15 1 0 2.076189 -3.261845 -0.000000 16 1 0 0.534697 -3.261845 0.889981 17 1 0 0.534697 -3.261845 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7388269 1.0331402 0.9329500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.0845029845 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 3.20D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (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. SCF Done: E(RB3LYP) = -347.106080084 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0060 ********************************************************************** 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") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (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 -- -19.16193 -19.12388 -10.32603 -10.22987 -10.19985 Alpha occ. eigenvalues -- -10.17764 -10.16943 -1.04971 -0.98820 -0.79577 Alpha occ. eigenvalues -- -0.75812 -0.68777 -0.60214 -0.56436 -0.49224 Alpha occ. eigenvalues -- -0.49028 -0.45936 -0.45780 -0.43283 -0.42256 Alpha occ. eigenvalues -- -0.42144 -0.37339 -0.37180 -0.37016 -0.35099 Alpha occ. eigenvalues -- -0.34173 -0.29883 -0.27803 Alpha virt. eigenvalues -- -0.03001 0.00064 0.00591 0.02909 0.03254 Alpha virt. eigenvalues -- 0.03374 0.05220 0.05324 0.05757 0.06178 Alpha virt. eigenvalues -- 0.07590 0.08163 0.08299 0.08378 0.10177 Alpha virt. eigenvalues -- 0.10714 0.11277 0.12245 0.14382 0.14607 Alpha virt. eigenvalues -- 0.14676 0.16546 0.17006 0.17844 0.17894 Alpha virt. eigenvalues -- 0.18767 0.20010 0.21607 0.22018 0.22088 Alpha virt. eigenvalues -- 0.23296 0.23962 0.24857 0.25440 0.26601 Alpha virt. eigenvalues -- 0.27045 0.27838 0.28728 0.29135 0.30059 Alpha virt. eigenvalues -- 0.32096 0.35496 0.37139 0.37882 0.38932 Alpha virt. eigenvalues -- 0.40793 0.41731 0.42609 0.43094 0.45126 Alpha virt. eigenvalues -- 0.46060 0.49287 0.50060 0.50542 0.54223 Alpha virt. eigenvalues -- 0.54460 0.57050 0.57586 0.58832 0.59815 Alpha virt. eigenvalues -- 0.60371 0.60794 0.61539 0.62484 0.65877 Alpha virt. eigenvalues -- 0.66588 0.66671 0.69181 0.71362 0.71673 Alpha virt. eigenvalues -- 0.72738 0.72834 0.77236 0.78551 0.79044 Alpha virt. eigenvalues -- 0.85175 0.87245 0.89106 0.89664 0.93786 Alpha virt. eigenvalues -- 0.95438 0.97131 0.99255 0.99445 1.05352 Alpha virt. eigenvalues -- 1.07019 1.07524 1.09154 1.09458 1.10732 Alpha virt. eigenvalues -- 1.11248 1.15741 1.16146 1.18991 1.20861 Alpha virt. eigenvalues -- 1.21709 1.22964 1.23400 1.26141 1.27945 Alpha virt. eigenvalues -- 1.33491 1.33722 1.37961 1.41897 1.42742 Alpha virt. eigenvalues -- 1.44105 1.45317 1.49004 1.53562 1.54055 Alpha virt. eigenvalues -- 1.60630 1.64953 1.67050 1.68881 1.71684 Alpha virt. eigenvalues -- 1.72248 1.75831 1.76230 1.78678 1.85111 Alpha virt. eigenvalues -- 1.88232 1.90438 1.96041 1.99392 2.00816 Alpha virt. eigenvalues -- 2.07192 2.07305 2.11324 2.15845 2.17009 Alpha virt. eigenvalues -- 2.20234 2.21946 2.23047 2.26740 2.28024 Alpha virt. eigenvalues -- 2.30343 2.31824 2.33908 2.35612 2.35679 Alpha virt. eigenvalues -- 2.36736 2.40026 2.42979 2.43502 2.47777 Alpha virt. eigenvalues -- 2.49066 2.52504 2.54000 2.63042 2.63414 Alpha virt. eigenvalues -- 2.66813 2.68604 2.68742 2.73335 2.81409 Alpha virt. eigenvalues -- 2.81560 2.82543 2.82763 2.87145 3.00995 Alpha virt. eigenvalues -- 3.07449 3.13141 3.19397 3.19487 3.21625 Alpha virt. eigenvalues -- 3.27749 3.28083 3.29712 3.29945 3.35790 Alpha virt. eigenvalues -- 3.37862 3.39916 3.41896 3.43804 3.45427 Alpha virt. eigenvalues -- 3.47129 3.47393 3.48507 3.51215 3.52523 Alpha virt. eigenvalues -- 3.54578 3.57677 3.59479 3.63302 3.67971 Alpha virt. eigenvalues -- 3.71393 3.75773 3.86006 4.04800 4.18481 Alpha virt. eigenvalues -- 4.20541 4.21306 4.23332 4.24839 4.28312 Alpha virt. eigenvalues -- 4.28844 4.38363 4.46766 4.99934 5.04768 Alpha virt. eigenvalues -- 5.19565 5.25422 5.56148 5.85991 6.75763 Alpha virt. eigenvalues -- 6.84365 6.93106 6.96456 6.97771 7.07094 Alpha virt. eigenvalues -- 7.16064 7.23094 7.40359 7.46315 23.80338 Alpha virt. eigenvalues -- 23.87174 23.94307 24.00295 24.01547 49.93852 Alpha virt. eigenvalues -- 49.97756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459802 0.022804 -0.111409 -0.064359 0.004124 0.000000 2 C 0.022804 4.912581 0.248635 -0.193093 0.061558 -0.013005 3 O -0.111409 0.248635 8.292329 0.218583 -0.135429 0.029487 4 C -0.064359 -0.193093 0.218583 5.354459 -0.049001 0.035642 5 C 0.004124 0.061558 -0.135429 -0.049001 5.429017 0.095365 6 C 0.000000 -0.013005 0.029487 0.035642 0.095365 5.124067 7 H 0.000028 0.000056 -0.000391 0.020434 -0.056440 0.414899 8 H -0.000047 -0.000011 -0.000542 -0.009949 -0.042771 0.423104 9 H -0.000047 -0.000011 -0.000542 -0.009949 -0.042771 0.423104 10 H 0.000175 -0.000546 0.001213 -0.040501 0.432311 -0.039741 11 H 0.000175 -0.000546 0.001213 -0.040501 0.432311 -0.039741 12 H 0.004599 0.008768 -0.035155 0.413695 -0.036303 -0.014780 13 H 0.004599 0.008768 -0.035155 0.413695 -0.036303 -0.014780 14 O -0.039455 0.464369 -0.061256 -0.048454 0.011423 0.004051 15 H 0.462996 -0.078343 0.003396 -0.003095 0.000218 -0.000030 16 H 0.373261 -0.014355 0.002751 0.001786 0.000254 -0.000105 17 H 0.373261 -0.014355 0.002751 0.001786 0.000254 -0.000105 7 8 9 10 11 12 1 C 0.000028 -0.000047 -0.000047 0.000175 0.000175 0.004599 2 C 0.000056 -0.000011 -0.000011 -0.000546 -0.000546 0.008768 3 O -0.000391 -0.000542 -0.000542 0.001213 0.001213 -0.035155 4 C 0.020434 -0.009949 -0.009949 -0.040501 -0.040501 0.413695 5 C -0.056440 -0.042771 -0.042771 0.432311 0.432311 -0.036303 6 C 0.414899 0.423104 0.423104 -0.039741 -0.039741 -0.014780 7 H 0.564675 -0.027396 -0.027396 -0.004808 -0.004808 -0.000256 8 H -0.027396 0.571729 -0.034279 0.007714 -0.007410 0.004445 9 H -0.027396 -0.034279 0.571729 -0.007410 0.007714 -0.000366 10 H -0.004808 0.007714 -0.007410 0.585378 -0.039027 0.007186 11 H -0.004808 -0.007410 0.007714 -0.039027 0.585378 -0.008119 12 H -0.000256 0.004445 -0.000366 0.007186 -0.008119 0.570187 13 H -0.000256 -0.000366 0.004445 -0.008119 0.007186 -0.042490 14 O -0.000006 -0.000020 -0.000020 -0.000010 -0.000010 0.002617 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000018 16 H -0.000000 0.000000 0.000000 0.000001 -0.000013 -0.000028 17 H -0.000000 0.000000 0.000000 -0.000013 0.000001 -0.000014 13 14 15 16 17 1 C 0.004599 -0.039455 0.462996 0.373261 0.373261 2 C 0.008768 0.464369 -0.078343 -0.014355 -0.014355 3 O -0.035155 -0.061256 0.003396 0.002751 0.002751 4 C 0.413695 -0.048454 -0.003095 0.001786 0.001786 5 C -0.036303 0.011423 0.000218 0.000254 0.000254 6 C -0.014780 0.004051 -0.000030 -0.000105 -0.000105 7 H -0.000256 -0.000006 0.000000 -0.000000 -0.000000 8 H -0.000366 -0.000020 0.000000 0.000000 0.000000 9 H 0.004445 -0.000020 0.000000 0.000000 0.000000 10 H -0.008119 -0.000010 0.000000 0.000001 -0.000013 11 H 0.007186 -0.000010 0.000000 -0.000013 0.000001 12 H -0.042490 0.002617 0.000018 -0.000028 -0.000014 13 H 0.570187 0.002617 0.000018 -0.000014 -0.000028 14 O 0.002617 8.111901 -0.001216 0.001266 0.001266 15 H 0.000018 -0.001216 0.507783 -0.025665 -0.025665 16 H -0.000014 0.001266 -0.025665 0.538531 -0.023935 17 H -0.000028 0.001266 -0.025665 -0.023935 0.538531 Mulliken charges: 1 1 C -0.490510 2 C 0.586727 3 O -0.420478 4 C -0.001178 5 C -0.067819 6 C -0.427433 7 H 0.121663 8 H 0.115798 9 H 0.115798 10 H 0.106197 11 H 0.106197 12 H 0.125995 13 H 0.125995 14 O -0.449063 15 H 0.159582 16 H 0.146265 17 H 0.146265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038398 2 C 0.586727 3 O -0.420478 4 C 0.250812 5 C 0.144574 6 C -0.074173 14 O -0.449063 Electronic spatial extent (au): = 1254.9912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8793 Y= -0.5443 Z= 0.0000 Tot= 1.9566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5364 YY= -35.1459 ZZ= -42.7338 XY= -3.3041 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7310 YY= 7.6595 ZZ= 0.0715 XY= -3.3041 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1845 YYY= -30.6844 ZZZ= 0.0000 XYY= 10.4636 XXY= 1.3455 XXZ= 0.0000 XZZ= 1.7638 YZZ= -2.2254 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.7580 YYYY= -1014.4552 ZZZZ= -70.8125 XXXY= 275.7205 XXXZ= -0.0000 YYYX= 253.5667 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -255.8540 XXZZ= -107.0600 YYZZ= -180.2416 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 94.4528 N-N= 2.960845029845D+02 E-N=-1.402739023615D+03 KE= 3.450354445161D+02 Symmetry A' KE= 3.286134341457D+02 Symmetry A" KE= 1.642201037033D+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 0.015534030 -0.000000000 0.021750265 2 6 -0.050697609 -0.000000000 0.082126031 3 8 -0.044560859 0.000000000 -0.030230410 4 6 0.001915904 0.000000000 -0.018249678 5 6 -0.012515212 0.000000000 -0.002716270 6 6 -0.000249447 0.000000000 -0.012249403 7 1 -0.000806409 -0.000000000 0.002957742 8 1 0.000234728 -0.000074471 0.004429905 9 1 0.000234728 0.000074470 0.004429905 10 1 0.002008076 0.000699433 -0.002881555 11 1 0.002008076 -0.000699433 -0.002881555 12 1 -0.003651637 -0.000245326 -0.003183522 13 1 -0.003651637 0.000245326 -0.003183522 14 8 0.087564245 0.000000000 -0.043835955 15 1 0.001240952 -0.000000000 0.006404351 16 1 0.002696035 -0.000910064 -0.001343165 17 1 0.002696035 0.000910064 -0.001343165 ------------------------------------------------------------------- Cartesian Forces: Max 0.087564245 RMS 0.021398471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097751049 RMS 0.017142869 Search for a local minimum. Step number 1 out of a maximum of 83 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 0.00270 0.00369 Eigenvalues --- 0.00369 0.03840 0.04896 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.07243 0.07243 0.07655 Eigenvalues --- 0.10955 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.22065 0.25000 0.25000 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=-4.71625204D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.11042475 RMS(Int)= 0.00136776 Iteration 2 RMS(Cart)= 0.00166739 RMS(Int)= 0.00016155 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00016152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016152 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02547 0.00000 -0.06638 -0.06638 2.84380 R2 2.05980 -0.00331 0.00000 -0.00724 -0.00724 2.05256 R3 2.05980 0.00098 0.00000 0.00214 0.00214 2.06194 R4 2.05980 0.00098 0.00000 0.00214 0.00214 2.06194 R5 2.83459 -0.08300 0.00000 -0.19383 -0.19383 2.64076 R6 2.40940 -0.09775 0.00000 -0.10669 -0.10669 2.30271 R7 2.83459 -0.03353 0.00000 -0.07829 -0.07829 2.75630 R8 2.91018 -0.01154 0.00000 -0.03007 -0.03007 2.88011 R9 2.05980 0.00046 0.00000 0.00101 0.00101 2.06081 R10 2.05980 0.00046 0.00000 0.00101 0.00101 2.06081 R11 2.91018 -0.00043 0.00000 -0.00112 -0.00112 2.90905 R12 2.05980 0.00134 0.00000 0.00293 0.00293 2.06273 R13 2.05980 0.00134 0.00000 0.00293 0.00293 2.06273 R14 2.05980 0.00023 0.00000 0.00049 0.00049 2.06030 R15 2.05980 0.00131 0.00000 0.00286 0.00286 2.06266 R16 2.05980 0.00131 0.00000 0.00286 0.00286 2.06266 A1 1.91063 -0.00839 0.00000 -0.03457 -0.03452 1.87612 A2 1.91063 0.00241 0.00000 0.00983 0.00984 1.92047 A3 1.91063 0.00241 0.00000 0.00983 0.00984 1.92047 A4 1.91063 0.00320 0.00000 0.01387 0.01392 1.92455 A5 1.91063 0.00320 0.00000 0.01387 0.01392 1.92455 A6 1.91063 -0.00282 0.00000 -0.01281 -0.01284 1.89779 A7 2.09440 -0.03134 0.00000 -0.09136 -0.09136 2.00304 A8 2.09440 0.02268 0.00000 0.06611 0.06611 2.16051 A9 2.09440 0.00866 0.00000 0.02525 0.02525 2.11964 A10 2.09440 -0.03284 0.00000 -0.09572 -0.09572 1.99867 A11 1.91063 -0.00941 0.00000 -0.03190 -0.03167 1.87896 A12 1.91063 -0.00008 0.00000 -0.00999 -0.00970 1.90093 A13 1.91063 -0.00008 0.00000 -0.00999 -0.00970 1.90093 A14 1.91063 0.00627 0.00000 0.02920 0.02881 1.93944 A15 1.91063 0.00627 0.00000 0.02920 0.02881 1.93944 A16 1.91063 -0.00297 0.00000 -0.00653 -0.00732 1.90332 A17 1.91063 0.00093 0.00000 0.00598 0.00595 1.91659 A18 1.91063 -0.00051 0.00000 -0.00253 -0.00258 1.90805 A19 1.91063 -0.00051 0.00000 -0.00253 -0.00258 1.90805 A20 1.91063 0.00082 0.00000 0.00682 0.00682 1.91746 A21 1.91063 0.00082 0.00000 0.00682 0.00682 1.91746 A22 1.91063 -0.00154 0.00000 -0.01455 -0.01458 1.89605 A23 1.91063 0.00250 0.00000 0.00982 0.00973 1.92036 A24 1.91063 0.00469 0.00000 0.01992 0.01975 1.93038 A25 1.91063 0.00469 0.00000 0.01992 0.01975 1.93038 A26 1.91063 -0.00379 0.00000 -0.01651 -0.01660 1.89403 A27 1.91063 -0.00379 0.00000 -0.01651 -0.01660 1.89403 A28 1.91063 -0.00429 0.00000 -0.01663 -0.01687 1.89376 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04720 0.00025 0.00000 0.00183 0.00179 -1.04540 D4 2.09440 0.00025 0.00000 0.00183 0.00179 2.09619 D5 1.04720 -0.00025 0.00000 -0.00183 -0.00179 1.04540 D6 -2.09440 -0.00025 0.00000 -0.00183 -0.00179 -2.09619 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.04720 0.00187 0.00000 0.01011 0.01023 -1.03697 D11 1.04720 -0.00187 0.00000 -0.01011 -0.01023 1.03697 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04720 0.00126 0.00000 0.01046 0.01045 -1.03675 D14 1.04720 -0.00126 0.00000 -0.01046 -0.01045 1.03675 D15 1.04720 0.00202 0.00000 0.01389 0.01419 1.06139 D16 -3.14159 0.00328 0.00000 0.02435 0.02464 -3.11696 D17 -1.04720 0.00076 0.00000 0.00343 0.00375 -1.04345 D18 -1.04720 -0.00202 0.00000 -0.01389 -0.01419 -1.06139 D19 1.04720 -0.00076 0.00000 -0.00343 -0.00375 1.04345 D20 3.14159 -0.00328 0.00000 -0.02435 -0.02464 3.11696 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.04720 -0.00024 0.00000 -0.00201 -0.00205 -1.04925 D23 1.04720 0.00024 0.00000 0.00201 0.00205 1.04925 D24 1.04720 -0.00044 0.00000 -0.00473 -0.00475 1.04245 D25 3.14159 -0.00068 0.00000 -0.00675 -0.00680 3.13479 D26 -1.04720 -0.00020 0.00000 -0.00272 -0.00269 -1.04989 D27 -1.04720 0.00044 0.00000 0.00473 0.00475 -1.04245 D28 1.04720 0.00020 0.00000 0.00272 0.00269 1.04989 D29 3.14159 0.00068 0.00000 0.00675 0.00680 -3.13479 Item Value Threshold Converged? Maximum Force 0.097751 0.000450 NO RMS Force 0.017143 0.000300 NO Maximum Displacement 0.295265 0.001800 NO RMS Displacement 0.109879 0.001200 NO Predicted change in Energy=-2.533721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076797 0.000000 0.143483 2 6 0 0.041704 0.000000 1.647949 3 8 0 1.296615 -0.000000 2.262770 4 6 0 1.256240 -0.000000 3.720781 5 6 0 2.695178 -0.000000 4.223078 6 6 0 2.710479 -0.000000 5.762407 7 1 0 3.738464 -0.000000 6.125610 8 1 0 2.205288 0.885868 6.151535 9 1 0 2.205288 -0.885868 6.151535 10 1 0 3.208990 -0.886629 3.847090 11 1 0 3.208990 0.886629 3.847090 12 1 0 0.721724 0.888108 4.059632 13 1 0 0.721724 -0.888108 4.059632 14 8 0 -0.986553 -0.000000 2.301805 15 1 0 -0.951241 0.000000 -0.207086 16 1 0 0.599516 0.886842 -0.218239 17 1 0 0.599516 -0.886842 -0.218239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504875 0.000000 3 O 2.445268 1.397429 0.000000 4 C 3.766716 2.402443 1.458570 0.000000 5 C 4.847578 3.697596 2.408066 1.524088 0.000000 6 C 6.205529 4.904195 3.774449 2.506601 1.539405 7 H 7.013819 5.806504 4.569919 3.456102 2.169810 8 H 6.435210 5.074263 4.090592 2.755725 2.178005 9 H 6.435210 5.074263 4.090592 2.755725 2.178005 10 H 4.930867 3.956518 2.636922 2.148324 1.091549 11 H 4.930867 3.956518 2.636922 2.148324 1.091549 12 H 4.067049 2.658454 2.085173 1.090533 2.170247 13 H 4.067049 2.658454 2.085173 1.090533 2.170247 14 O 2.406048 1.218540 2.283502 2.653981 4.152882 15 H 1.086168 2.104066 3.339618 4.505676 5.737832 16 H 1.091131 2.140164 2.725407 4.090679 4.990349 17 H 1.091131 2.140164 2.725407 4.090679 4.990349 6 7 8 9 10 6 C 0.000000 7 H 1.090261 0.000000 8 H 1.091514 1.770894 0.000000 9 H 1.091514 1.770894 1.771737 0.000000 10 H 2.168654 2.501621 3.075651 2.513540 0.000000 11 H 2.168654 2.501621 2.513540 3.075651 1.773257 12 H 2.764657 3.762675 2.564572 3.118335 3.062900 13 H 2.764657 3.762675 3.118335 2.564572 2.496331 14 O 5.063972 6.078427 5.078684 5.078684 4.558135 15 H 7.003074 7.880125 7.154055 7.154055 5.876221 16 H 6.403966 7.133296 6.569059 6.804045 5.146014 17 H 6.403966 7.133296 6.804045 6.569059 4.830761 11 12 13 14 15 11 H 0.000000 12 H 2.496331 0.000000 13 H 3.062900 1.776216 0.000000 14 O 4.558135 2.607086 2.607086 0.000000 15 H 5.876221 4.668236 4.668236 2.509140 0.000000 16 H 4.830761 4.279616 4.633094 3.106884 1.786466 17 H 5.146014 4.633094 4.279616 3.106884 1.786466 16 17 16 H 0.000000 17 H 1.773685 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869021 -2.267859 -0.000000 2 6 0 1.389316 -0.841489 -0.000000 3 8 0 0.000000 -0.691123 -0.000000 4 6 0 -0.458908 0.693373 0.000000 5 6 0 -1.982888 0.675236 0.000000 6 6 0 -2.521851 2.117209 0.000000 7 1 0 -3.612077 2.108352 0.000000 8 1 0 -2.179509 2.655206 0.885868 9 1 0 -2.179509 2.655206 -0.885868 10 1 0 -2.337813 0.146656 -0.886629 11 1 0 -2.337813 0.146656 0.886629 12 1 0 -0.071861 1.194095 0.888108 13 1 0 -0.071861 1.194095 -0.888108 14 8 0 2.133199 0.123642 -0.000000 15 1 0 2.954990 -2.247106 -0.000000 16 1 0 1.500860 -2.786064 0.886842 17 1 0 1.500860 -2.786064 -0.886842 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9034261 1.1364545 1.0189927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.1418200200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.69D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.984482 -0.000000 0.000000 -0.175483 Ang= -20.21 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") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -347.133458868 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0046 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 0.004651351 -0.000000000 0.006055701 2 6 -0.000432789 -0.000000000 0.030224903 3 8 -0.026228085 0.000000000 -0.014015128 4 6 0.008512727 0.000000000 -0.007505569 5 6 -0.008174851 -0.000000000 0.006090670 6 6 0.002075475 0.000000000 -0.007444478 7 1 -0.000107786 -0.000000000 0.002111082 8 1 0.000114752 0.000062260 0.001747532 9 1 0.000114752 -0.000062260 0.001747532 10 1 0.001352499 0.000645061 -0.001531033 11 1 0.001352499 -0.000645061 -0.001531033 12 1 -0.001711739 -0.000535946 -0.000169137 13 1 -0.001711739 0.000535946 -0.000169137 14 8 0.018103989 0.000000000 -0.012274946 15 1 0.000206948 0.000000000 -0.001423960 16 1 0.000940998 -0.000775983 -0.000956499 17 1 0.000940998 0.000775983 -0.000956499 ------------------------------------------------------------------- Cartesian Forces: Max 0.030224903 RMS 0.007222530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031014207 RMS 0.005119666 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.74D-02 DEPred=-2.53D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1075D-01 Trust test= 1.08D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03772 0.04849 0.05149 0.05513 Eigenvalues --- 0.05578 0.05587 0.07177 0.07411 0.07741 Eigenvalues --- 0.10956 0.11768 0.13470 0.15856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16207 0.21592 Eigenvalues --- 0.22067 0.22953 0.25000 0.26432 0.28449 Eigenvalues --- 0.28519 0.29007 0.30753 0.33318 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34890 0.74207 RFO step: Lambda=-2.71101596D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.27675. Iteration 1 RMS(Cart)= 0.05922224 RMS(Int)= 0.00125309 Iteration 2 RMS(Cart)= 0.00228909 RMS(Int)= 0.00006487 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00006486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006486 ClnCor: largest displacement from symmetrization is 2.15D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84380 -0.00256 -0.01837 0.01591 -0.00246 2.84134 R2 2.05256 0.00026 -0.00200 0.00372 0.00172 2.05428 R3 2.06194 0.00014 0.00059 -0.00032 0.00027 2.06221 R4 2.06194 0.00014 0.00059 -0.00032 0.00027 2.06221 R5 2.64076 -0.03101 -0.05364 -0.04538 -0.09902 2.54174 R6 2.30271 -0.02186 -0.02953 -0.00421 -0.03374 2.26896 R7 2.75630 -0.00670 -0.02167 0.00444 -0.01723 2.73907 R8 2.88011 -0.00270 -0.00832 0.00040 -0.00792 2.87219 R9 2.06081 0.00035 0.00028 0.00089 0.00117 2.06198 R10 2.06081 0.00035 0.00028 0.00089 0.00117 2.06198 R11 2.90905 -0.00182 -0.00031 -0.00759 -0.00790 2.90115 R12 2.06273 0.00064 0.00081 0.00121 0.00202 2.06475 R13 2.06273 0.00064 0.00081 0.00121 0.00202 2.06475 R14 2.06030 0.00060 0.00014 0.00200 0.00214 2.06243 R15 2.06266 0.00062 0.00079 0.00117 0.00196 2.06462 R16 2.06266 0.00062 0.00079 0.00117 0.00196 2.06462 A1 1.87612 0.00211 -0.00955 0.03901 0.02932 1.90544 A2 1.92047 0.00071 0.00272 -0.00176 0.00088 1.92135 A3 1.92047 0.00071 0.00272 -0.00176 0.00088 1.92135 A4 1.92455 -0.00080 0.00385 -0.00978 -0.00605 1.91850 A5 1.92455 -0.00080 0.00385 -0.00978 -0.00605 1.91850 A6 1.89779 -0.00188 -0.00355 -0.01556 -0.01915 1.87865 A7 2.00304 -0.01492 -0.02528 -0.03573 -0.06101 1.94203 A8 2.16051 0.00672 0.01830 0.00526 0.02356 2.18407 A9 2.11964 0.00820 0.00699 0.03046 0.03745 2.15709 A10 1.99867 0.00246 -0.02649 0.05394 0.02745 2.02612 A11 1.87896 0.00052 -0.00877 0.02271 0.01392 1.89288 A12 1.90093 -0.00077 -0.00269 0.00505 0.00238 1.90330 A13 1.90093 -0.00077 -0.00269 0.00505 0.00238 1.90330 A14 1.93944 0.00116 0.00797 -0.00555 0.00225 1.94169 A15 1.93944 0.00116 0.00797 -0.00555 0.00225 1.94169 A16 1.90332 -0.00134 -0.00202 -0.02066 -0.02291 1.88041 A17 1.91659 0.00392 0.00165 0.02486 0.02641 1.94299 A18 1.90805 -0.00115 -0.00071 -0.00334 -0.00418 1.90387 A19 1.90805 -0.00115 -0.00071 -0.00334 -0.00418 1.90387 A20 1.91746 -0.00061 0.00189 -0.00314 -0.00131 1.91615 A21 1.91746 -0.00061 0.00189 -0.00314 -0.00131 1.91615 A22 1.89605 -0.00047 -0.00403 -0.01233 -0.01642 1.87963 A23 1.92036 0.00219 0.00269 0.01284 0.01545 1.93581 A24 1.93038 0.00154 0.00547 0.00116 0.00654 1.93693 A25 1.93038 0.00154 0.00547 0.00116 0.00654 1.93693 A26 1.89403 -0.00192 -0.00459 -0.00527 -0.00996 1.88407 A27 1.89403 -0.00192 -0.00459 -0.00527 -0.00996 1.88407 A28 1.89376 -0.00162 -0.00467 -0.00512 -0.00986 1.88390 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04540 0.00072 0.00050 0.01073 0.01126 -1.03415 D4 2.09619 0.00072 0.00050 0.01073 0.01126 2.10745 D5 1.04540 -0.00072 -0.00050 -0.01073 -0.01126 1.03415 D6 -2.09619 -0.00072 -0.00050 -0.01073 -0.01126 -2.10745 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.03697 0.00125 0.00283 0.00953 0.01242 -1.02455 D11 1.03697 -0.00125 -0.00283 -0.00953 -0.01242 1.02455 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.03675 0.00096 0.00289 0.00947 0.01234 -1.02441 D14 1.03675 -0.00096 -0.00289 -0.00947 -0.01234 1.02441 D15 1.06139 -0.00006 0.00393 -0.01702 -0.01303 1.04836 D16 -3.11696 0.00091 0.00682 -0.00756 -0.00068 -3.11764 D17 -1.04345 -0.00102 0.00104 -0.02649 -0.02537 -1.06882 D18 -1.06139 0.00006 -0.00393 0.01702 0.01303 -1.04836 D19 1.04345 0.00102 -0.00104 0.02649 0.02537 1.06882 D20 3.11696 -0.00091 -0.00682 0.00756 0.00068 3.11764 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04925 0.00001 -0.00057 0.00244 0.00188 -1.04737 D23 1.04925 -0.00001 0.00057 -0.00244 -0.00188 1.04737 D24 1.04245 -0.00067 -0.00131 -0.00952 -0.01086 1.03159 D25 3.13479 -0.00066 -0.00188 -0.00708 -0.00898 3.12581 D26 -1.04989 -0.00067 -0.00075 -0.01197 -0.01274 -1.06263 D27 -1.04245 0.00067 0.00131 0.00952 0.01086 -1.03159 D28 1.04989 0.00067 0.00075 0.01197 0.01274 1.06263 D29 -3.13479 0.00066 0.00188 0.00708 0.00898 -3.12581 Item Value Threshold Converged? Maximum Force 0.031014 0.000450 NO RMS Force 0.005120 0.000300 NO Maximum Displacement 0.163746 0.001800 NO RMS Displacement 0.060343 0.001200 NO Predicted change in Energy=-3.514407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122644 0.000000 0.184850 2 6 0 0.000382 0.000000 1.683443 3 8 0 1.209965 -0.000000 2.271671 4 6 0 1.213865 -0.000000 3.721118 5 6 0 2.656894 -0.000000 4.198348 6 6 0 2.737926 -0.000000 5.731430 7 1 0 3.776559 -0.000000 6.066659 8 1 0 2.249368 0.883552 6.148936 9 1 0 2.249368 -0.883552 6.148936 10 1 0 3.164523 -0.882236 3.801120 11 1 0 3.164523 0.882236 3.801120 12 1 0 0.679041 0.881301 4.078727 13 1 0 0.679041 -0.881301 4.078727 14 8 0 -1.034441 -0.000000 2.292362 15 1 0 -0.871697 0.000000 -0.254491 16 1 0 0.675378 0.880834 -0.146062 17 1 0 0.675378 -0.880834 -0.146062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503572 0.000000 3 O 2.353102 1.345028 0.000000 4 C 3.700804 2.371636 1.449452 0.000000 5 C 4.746639 3.658114 2.409499 1.519895 0.000000 6 C 6.132230 4.886752 3.782142 2.522720 1.535223 7 H 6.924361 5.785507 4.581413 3.474042 2.178128 8 H 6.393273 5.077325 4.110257 2.783385 2.179802 9 H 6.393273 5.077325 4.110257 2.783385 2.179802 10 H 4.807158 3.908283 2.633980 2.142384 1.092619 11 H 4.807158 3.908283 2.633980 2.142384 1.092619 12 H 4.030948 2.640957 2.079428 1.091151 2.168617 13 H 4.030948 2.640957 2.079428 1.091151 2.168617 14 O 2.404258 1.200684 2.244502 2.663874 4.154363 15 H 1.087076 2.125114 3.273348 4.489436 5.681436 16 H 1.091277 2.139761 2.628133 4.002614 4.855529 17 H 1.091277 2.139761 2.628133 4.002614 4.855529 6 7 8 9 10 6 C 0.000000 7 H 1.091393 0.000000 8 H 1.092549 1.766280 0.000000 9 H 1.092549 1.766280 1.767104 0.000000 10 H 2.164815 2.507109 3.076972 2.519872 0.000000 11 H 2.164815 2.507109 2.519872 3.076972 1.764471 12 H 2.783366 3.784598 2.598404 3.141083 3.060187 13 H 2.783366 3.784598 3.141083 2.598404 2.500937 14 O 5.104698 6.114822 5.141715 5.141715 4.548186 15 H 6.990038 7.846223 7.178133 7.178133 5.789420 16 H 6.290857 6.999364 6.488795 6.724396 4.988436 17 H 6.290857 6.999364 6.724396 6.488795 4.666485 11 12 13 14 15 11 H 0.000000 12 H 2.500937 0.000000 13 H 3.060187 1.762601 0.000000 14 O 4.548186 2.627510 2.627510 0.000000 15 H 5.789420 4.685963 4.685963 2.552048 0.000000 16 H 4.666485 4.224790 4.577550 3.105682 1.783554 17 H 4.988436 4.577550 4.224790 3.105682 1.783554 16 17 16 H 0.000000 17 H 1.761667 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584892 -2.404128 0.000000 2 6 0 1.319799 -0.924110 -0.000000 3 8 0 -0.000000 -0.664817 0.000000 4 6 0 -0.374489 0.735422 -0.000000 5 6 0 -1.891580 0.827701 0.000000 6 6 0 -2.362027 2.289067 0.000000 7 1 0 -3.451854 2.347499 0.000000 8 1 0 -1.996503 2.817642 0.883552 9 1 0 -1.996503 2.817642 -0.883552 10 1 0 -2.280728 0.313851 -0.882236 11 1 0 -2.280728 0.313851 0.882236 12 1 0 0.051082 1.217926 0.881301 13 1 0 0.051082 1.217926 -0.881301 14 8 0 2.164462 -0.070772 -0.000000 15 1 0 2.658529 -2.574538 -0.000000 16 1 0 1.135179 -2.865404 0.880834 17 1 0 1.135179 -2.865404 -0.880834 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8563641 1.1543652 1.0322665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.4752565798 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.66D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999074 0.000000 -0.000000 0.043015 Ang= 4.93 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') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -347.136323616 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0040 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 -0.000477692 0.000000000 -0.001697483 2 6 0.003912713 0.000000000 -0.004282219 3 8 0.004127365 -0.000000000 0.004195540 4 6 0.002884154 -0.000000000 0.000870300 5 6 -0.001985618 -0.000000000 0.002162501 6 6 -0.000786699 0.000000000 -0.003428757 7 1 -0.000180571 -0.000000000 0.000021581 8 1 0.000104041 0.000042372 0.000817786 9 1 0.000104041 -0.000042372 0.000817786 10 1 0.000851600 0.000373060 -0.001012960 11 1 0.000851600 -0.000373060 -0.001012960 12 1 -0.000937282 0.000459902 -0.000819800 13 1 -0.000937282 -0.000459902 -0.000819800 14 8 -0.008297550 -0.000000000 0.004807311 15 1 0.000120027 0.000000000 -0.000330147 16 1 0.000323576 -0.000033477 -0.000144340 17 1 0.000323576 0.000033477 -0.000144340 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297550 RMS 0.001992641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009589491 RMS 0.001409924 Search for a local minimum. Step number 3 out of a maximum of 83 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= -2.86D-03 DEPred=-3.51D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7410D-01 Trust test= 8.15D-01 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03594 0.04770 0.05001 0.05443 Eigenvalues --- 0.05448 0.05591 0.07155 0.07175 0.08016 Eigenvalues --- 0.11000 0.11981 0.13555 0.15672 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16161 0.21822 Eigenvalues --- 0.22160 0.23406 0.25001 0.26277 0.28245 Eigenvalues --- 0.28521 0.28937 0.32920 0.34681 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34842 0.37676 0.84375 RFO step: Lambda=-3.06740570D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07369. Iteration 1 RMS(Cart)= 0.01181917 RMS(Int)= 0.00006127 Iteration 2 RMS(Cart)= 0.00007710 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002523 ClnCor: largest displacement from symmetrization is 8.36D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84134 0.00233 0.00018 0.00615 0.00633 2.84767 R2 2.05428 0.00002 -0.00013 0.00009 -0.00003 2.05424 R3 2.06221 0.00018 -0.00002 0.00053 0.00051 2.06272 R4 2.06221 0.00018 -0.00002 0.00053 0.00051 2.06272 R5 2.54174 0.00447 0.00730 0.00145 0.00875 2.55048 R6 2.26896 0.00959 0.00249 0.00808 0.01057 2.27954 R7 2.73907 -0.00241 0.00127 -0.00947 -0.00820 2.73087 R8 2.87219 -0.00150 0.00058 -0.00600 -0.00542 2.86677 R9 2.06198 0.00056 -0.00009 0.00159 0.00150 2.06348 R10 2.06198 0.00056 -0.00009 0.00159 0.00150 2.06348 R11 2.90115 -0.00181 0.00058 -0.00649 -0.00591 2.89524 R12 2.06475 0.00046 -0.00015 0.00143 0.00128 2.06603 R13 2.06475 0.00046 -0.00015 0.00143 0.00128 2.06603 R14 2.06243 -0.00017 -0.00016 -0.00025 -0.00041 2.06202 R15 2.06462 0.00030 -0.00014 0.00099 0.00085 2.06547 R16 2.06462 0.00030 -0.00014 0.00099 0.00085 2.06547 A1 1.90544 0.00058 -0.00216 0.00613 0.00397 1.90941 A2 1.92135 0.00000 -0.00006 -0.00018 -0.00024 1.92111 A3 1.92135 0.00000 -0.00006 -0.00018 -0.00024 1.92111 A4 1.91850 -0.00014 0.00045 0.00007 0.00053 1.91903 A5 1.91850 -0.00014 0.00045 0.00007 0.00053 1.91903 A6 1.87865 -0.00033 0.00141 -0.00609 -0.00468 1.87397 A7 1.94203 -0.00079 0.00450 -0.00975 -0.00525 1.93677 A8 2.18407 0.00032 -0.00174 0.00440 0.00267 2.18673 A9 2.15709 0.00047 -0.00276 0.00534 0.00258 2.15968 A10 2.02612 0.00079 -0.00202 0.00341 0.00139 2.02751 A11 1.89288 -0.00144 -0.00103 -0.00709 -0.00808 1.88480 A12 1.90330 -0.00030 -0.00018 -0.00702 -0.00716 1.89615 A13 1.90330 -0.00030 -0.00018 -0.00702 -0.00716 1.89615 A14 1.94169 0.00125 -0.00017 0.01062 0.01039 1.95209 A15 1.94169 0.00125 -0.00017 0.01062 0.01039 1.95209 A16 1.88041 -0.00049 0.00169 -0.00070 0.00085 1.88127 A17 1.94299 -0.00033 -0.00195 0.00418 0.00222 1.94522 A18 1.90387 0.00010 0.00031 0.00043 0.00073 1.90460 A19 1.90387 0.00010 0.00031 0.00043 0.00073 1.90460 A20 1.91615 0.00043 0.00010 0.00480 0.00489 1.92104 A21 1.91615 0.00043 0.00010 0.00480 0.00489 1.92104 A22 1.87963 -0.00074 0.00121 -0.01536 -0.01414 1.86549 A23 1.93581 -0.00031 -0.00114 -0.00113 -0.00225 1.93355 A24 1.93693 0.00094 -0.00048 0.00698 0.00648 1.94341 A25 1.93693 0.00094 -0.00048 0.00698 0.00648 1.94341 A26 1.88407 -0.00044 0.00073 -0.00481 -0.00407 1.88000 A27 1.88407 -0.00044 0.00073 -0.00481 -0.00407 1.88000 A28 1.88390 -0.00078 0.00073 -0.00388 -0.00319 1.88071 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03415 0.00020 -0.00083 0.00386 0.00302 -1.03112 D4 2.10745 0.00020 -0.00083 0.00386 0.00302 2.11047 D5 1.03415 -0.00020 0.00083 -0.00386 -0.00302 1.03112 D6 -2.10745 -0.00020 0.00083 -0.00386 -0.00302 -2.11047 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.02455 0.00046 -0.00092 0.00440 0.00349 -1.02106 D11 1.02455 -0.00046 0.00092 -0.00440 -0.00349 1.02106 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02441 0.00039 -0.00091 0.00898 0.00807 -1.01634 D14 1.02441 -0.00039 0.00091 -0.00898 -0.00807 1.01634 D15 1.04836 0.00054 0.00096 0.00673 0.00774 1.05610 D16 -3.11764 0.00092 0.00005 0.01571 0.01581 -3.10183 D17 -1.06882 0.00015 0.00187 -0.00225 -0.00033 -1.06915 D18 -1.04836 -0.00054 -0.00096 -0.00673 -0.00774 -1.05610 D19 1.06882 -0.00015 -0.00187 0.00225 0.00033 1.06915 D20 3.11764 -0.00092 -0.00005 -0.01571 -0.01581 3.10183 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.04737 -0.00014 -0.00014 -0.00219 -0.00234 -1.04971 D23 1.04737 0.00014 0.00014 0.00219 0.00234 1.04971 D24 1.03159 -0.00019 0.00080 -0.00649 -0.00569 1.02589 D25 3.12581 -0.00033 0.00066 -0.00868 -0.00803 3.11778 D26 -1.06263 -0.00006 0.00094 -0.00430 -0.00336 -1.06599 D27 -1.03159 0.00019 -0.00080 0.00649 0.00569 -1.02589 D28 1.06263 0.00006 -0.00094 0.00430 0.00336 1.06599 D29 -3.12581 0.00033 -0.00066 0.00868 0.00803 -3.11778 Item Value Threshold Converged? Maximum Force 0.009589 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.030003 0.001800 NO RMS Displacement 0.011839 0.001200 NO Predicted change in Energy=-1.703798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130421 0.000000 0.187900 2 6 0 -0.005744 0.000000 1.688657 3 8 0 1.205732 -0.000000 2.283553 4 6 0 1.206094 -0.000000 3.728668 5 6 0 2.649064 -0.000000 4.196867 6 6 0 2.741960 -0.000000 5.726144 7 1 0 3.783724 -0.000000 6.050782 8 1 0 2.260236 0.882888 6.154042 9 1 0 2.260236 -0.882888 6.154042 10 1 0 3.157627 -0.878200 3.790143 11 1 0 3.157627 0.878200 3.790143 12 1 0 0.665610 0.882219 4.077835 13 1 0 0.665610 -0.882219 4.077835 14 8 0 -1.049291 -0.000000 2.293734 15 1 0 -0.858084 0.000000 -0.264375 16 1 0 0.688948 0.879541 -0.137568 17 1 0 0.688948 -0.879541 -0.137568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506921 0.000000 3 O 2.355430 1.349658 0.000000 4 C 3.700555 2.372803 1.445115 0.000000 5 C 4.734488 3.652276 2.396660 1.517027 0.000000 6 C 6.123093 4.883766 3.769805 2.519681 1.532095 7 H 6.907967 5.778253 4.564872 3.469350 2.173581 8 H 6.396128 5.084666 4.107573 2.788037 2.182020 9 H 6.396128 5.084666 4.107573 2.788037 2.182020 10 H 4.786581 3.897998 2.617430 2.140910 1.093296 11 H 4.786581 3.897998 2.617430 2.140910 1.093296 12 H 4.024466 2.633856 2.071108 1.091948 2.174066 13 H 4.024466 2.633856 2.071108 1.091948 2.174066 14 O 2.413764 1.206278 2.255046 2.673163 4.159296 15 H 1.087058 2.130919 3.278913 4.495022 5.674748 16 H 1.091547 2.142730 2.627258 3.998602 4.837663 17 H 1.091547 2.142730 2.627258 3.998602 4.837663 6 7 8 9 10 6 C 0.000000 7 H 1.091175 0.000000 8 H 1.092999 1.763851 0.000000 9 H 1.092999 1.763851 1.765777 0.000000 10 H 2.166129 2.504740 3.081357 2.528508 0.000000 11 H 2.166129 2.504740 2.528508 3.081357 1.756400 12 H 2.794004 3.793872 2.617913 3.157384 3.064635 13 H 2.794004 3.793872 3.157384 2.617913 2.508571 14 O 5.114198 6.121556 5.160857 5.160857 4.550674 15 H 6.989036 7.837576 7.190236 7.190236 5.773758 16 H 6.274677 6.974734 6.484853 6.720080 4.960942 17 H 6.274677 6.974734 6.720080 6.484853 4.639104 11 12 13 14 15 11 H 0.000000 12 H 2.508571 0.000000 13 H 3.064635 1.764437 0.000000 14 O 4.550674 2.627207 2.627207 0.000000 15 H 5.773758 4.685589 4.685589 2.565245 0.000000 16 H 4.639104 4.215469 4.568804 3.115493 1.784091 17 H 4.960942 4.568804 4.215469 3.115493 1.784091 16 17 16 H 0.000000 17 H 1.759082 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579487 -2.402830 -0.000000 2 6 0 1.323930 -0.917736 -0.000000 3 8 0 -0.000000 -0.655468 0.000000 4 6 0 -0.373111 0.740650 0.000000 5 6 0 -1.888020 0.820796 0.000000 6 6 0 -2.372244 2.274359 0.000000 7 1 0 -3.462493 2.319292 0.000000 8 1 0 -2.017197 2.812035 0.882888 9 1 0 -2.017197 2.812035 -0.882888 10 1 0 -2.274460 0.296653 -0.878200 11 1 0 -2.274460 0.296653 0.878200 12 1 0 0.059016 1.217416 0.882219 13 1 0 0.059016 1.217416 -0.882219 14 8 0 2.176086 -0.063957 -0.000000 15 1 0 2.651204 -2.584819 -0.000000 16 1 0 1.123815 -2.861355 0.879541 17 1 0 1.123815 -2.861355 -0.879541 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7936591 1.1565131 1.0328140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.3266892084 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.68D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001280 Ang= -0.15 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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -347.136484016 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0041 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 -0.000465691 0.000000000 -0.000131870 2 6 -0.000035911 0.000000000 -0.000951973 3 8 -0.000578049 0.000000000 -0.000478439 4 6 0.000721636 -0.000000000 0.000167616 5 6 -0.000867101 -0.000000000 0.001760209 6 6 0.000191862 0.000000000 -0.001269038 7 1 0.000120340 -0.000000000 0.000222489 8 1 -0.000000880 0.000008346 0.000121112 9 1 -0.000000880 -0.000008346 0.000121112 10 1 0.000082293 -0.000089902 -0.000230132 11 1 0.000082293 0.000089902 -0.000230132 12 1 -0.000078773 0.000031713 0.000312250 13 1 -0.000078773 -0.000031713 0.000312250 14 8 0.000843398 -0.000000000 0.000077540 15 1 0.000045242 0.000000000 -0.000074481 16 1 0.000009498 0.000067520 0.000135743 17 1 0.000009498 -0.000067520 0.000135743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760209 RMS 0.000419167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286467 RMS 0.000288998 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.70D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 8.4853D-01 1.4263D-01 Trust test= 9.41D-01 RLast= 4.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03549 0.04340 0.05041 0.05373 Eigenvalues --- 0.05440 0.05734 0.07081 0.07139 0.07990 Eigenvalues --- 0.11082 0.12020 0.13524 0.15164 0.15998 Eigenvalues --- 0.16000 0.16000 0.16045 0.16162 0.21413 Eigenvalues --- 0.22410 0.23686 0.25111 0.26785 0.27586 Eigenvalues --- 0.28637 0.28822 0.34579 0.34752 0.34797 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36494 0.37335 0.87615 RFO step: Lambda=-2.12140564D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05296. Iteration 1 RMS(Cart)= 0.00273188 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 8.85D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00010 -0.00034 0.00026 -0.00008 2.84759 R2 2.05424 -0.00001 0.00000 -0.00005 -0.00005 2.05419 R3 2.06272 0.00002 -0.00003 0.00012 0.00009 2.06282 R4 2.06272 0.00002 -0.00003 0.00012 0.00009 2.06282 R5 2.55048 -0.00001 -0.00046 0.00059 0.00012 2.55061 R6 2.27954 -0.00069 -0.00056 0.00016 -0.00040 2.27913 R7 2.73087 0.00129 0.00043 0.00251 0.00295 2.73382 R8 2.86677 -0.00022 0.00029 -0.00147 -0.00118 2.86559 R9 2.06348 0.00016 -0.00008 0.00063 0.00055 2.06403 R10 2.06348 0.00016 -0.00008 0.00063 0.00055 2.06403 R11 2.89524 -0.00078 0.00031 -0.00331 -0.00300 2.89224 R12 2.06603 0.00020 -0.00007 0.00069 0.00063 2.06666 R13 2.06603 0.00020 -0.00007 0.00069 0.00063 2.06666 R14 2.06202 0.00018 0.00002 0.00044 0.00046 2.06248 R15 2.06547 0.00005 -0.00004 0.00026 0.00021 2.06568 R16 2.06547 0.00005 -0.00004 0.00026 0.00021 2.06568 A1 1.90941 0.00021 -0.00021 0.00173 0.00152 1.91094 A2 1.92111 -0.00022 0.00001 -0.00135 -0.00133 1.91977 A3 1.92111 -0.00022 0.00001 -0.00135 -0.00133 1.91977 A4 1.91903 0.00003 -0.00003 0.00045 0.00042 1.91945 A5 1.91903 0.00003 -0.00003 0.00045 0.00042 1.91945 A6 1.87397 0.00016 0.00025 0.00002 0.00027 1.87423 A7 1.93677 0.00081 0.00028 0.00218 0.00246 1.93923 A8 2.18673 0.00016 -0.00014 0.00108 0.00094 2.18767 A9 2.15968 -0.00096 -0.00014 -0.00326 -0.00339 2.15628 A10 2.02751 0.00053 -0.00007 0.00188 0.00181 2.02932 A11 1.88480 0.00009 0.00043 -0.00016 0.00026 1.88506 A12 1.89615 0.00012 0.00038 0.00083 0.00121 1.89735 A13 1.89615 0.00012 0.00038 0.00083 0.00121 1.89735 A14 1.95209 -0.00013 -0.00055 0.00013 -0.00041 1.95167 A15 1.95209 -0.00013 -0.00055 0.00013 -0.00041 1.95167 A16 1.88127 -0.00006 -0.00005 -0.00169 -0.00173 1.87954 A17 1.94522 0.00070 -0.00012 0.00384 0.00372 1.94894 A18 1.90460 -0.00028 -0.00004 -0.00132 -0.00136 1.90324 A19 1.90460 -0.00028 -0.00004 -0.00132 -0.00136 1.90324 A20 1.92104 -0.00012 -0.00026 0.00095 0.00070 1.92174 A21 1.92104 -0.00012 -0.00026 0.00095 0.00070 1.92174 A22 1.86549 0.00005 0.00075 -0.00346 -0.00271 1.86278 A23 1.93355 0.00021 0.00012 0.00103 0.00115 1.93470 A24 1.94341 0.00009 -0.00034 0.00132 0.00097 1.94438 A25 1.94341 0.00009 -0.00034 0.00132 0.00097 1.94438 A26 1.88000 -0.00015 0.00022 -0.00132 -0.00111 1.87890 A27 1.88000 -0.00015 0.00022 -0.00132 -0.00111 1.87890 A28 1.88071 -0.00011 0.00017 -0.00124 -0.00107 1.87964 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03112 0.00004 -0.00016 0.00081 0.00065 -1.03048 D4 2.11047 0.00004 -0.00016 0.00081 0.00065 2.11112 D5 1.03112 -0.00004 0.00016 -0.00081 -0.00065 1.03048 D6 -2.11047 -0.00004 0.00016 -0.00081 -0.00065 -2.11112 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02106 -0.00003 -0.00018 0.00055 0.00036 -1.02070 D11 1.02106 0.00003 0.00018 -0.00055 -0.00036 1.02070 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01634 0.00013 -0.00043 0.00281 0.00238 -1.01396 D14 1.01634 -0.00013 0.00043 -0.00281 -0.00238 1.01396 D15 1.05610 -0.00013 -0.00041 -0.00100 -0.00141 1.05469 D16 -3.10183 -0.00000 -0.00084 0.00181 0.00097 -3.10086 D17 -1.06915 -0.00025 0.00002 -0.00380 -0.00379 -1.07294 D18 -1.05610 0.00013 0.00041 0.00100 0.00141 -1.05469 D19 1.06915 0.00025 -0.00002 0.00380 0.00379 1.07294 D20 3.10183 0.00000 0.00084 -0.00181 -0.00097 3.10086 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.04971 0.00001 0.00012 -0.00011 0.00001 -1.04970 D23 1.04971 -0.00001 -0.00012 0.00011 -0.00001 1.04970 D24 1.02589 -0.00004 0.00030 -0.00154 -0.00124 1.02466 D25 3.11778 -0.00003 0.00043 -0.00165 -0.00122 3.11655 D26 -1.06599 -0.00005 0.00018 -0.00143 -0.00125 -1.06724 D27 -1.02589 0.00004 -0.00030 0.00154 0.00124 -1.02466 D28 1.06599 0.00005 -0.00018 0.00143 0.00125 1.06724 D29 -3.11778 0.00003 -0.00043 0.00165 0.00122 -3.11655 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.007369 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-1.112145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130191 0.000000 0.185225 2 6 0 -0.005562 0.000000 1.685979 3 8 0 1.204672 -0.000000 2.283549 4 6 0 1.204486 -0.000000 3.730224 5 6 0 2.646563 -0.000000 4.199155 6 6 0 2.744067 -0.000000 5.726556 7 1 0 3.786690 -0.000000 6.049252 8 1 0 2.263858 0.882635 6.156958 9 1 0 2.263858 -0.882635 6.156958 10 1 0 3.154928 -0.877583 3.789968 11 1 0 3.154928 0.877583 3.789968 12 1 0 0.663625 0.881898 4.080528 13 1 0 0.663625 -0.881898 4.080528 14 8 0 -1.048191 -0.000000 2.292210 15 1 0 -0.857724 0.000000 -0.268275 16 1 0 0.689353 0.879666 -0.138975 17 1 0 0.689353 -0.879666 -0.138975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506881 0.000000 3 O 2.357430 1.349724 0.000000 4 C 3.704204 2.375532 1.446675 0.000000 5 C 4.737485 3.653740 2.397623 1.516404 0.000000 6 C 6.126883 4.887404 3.771476 2.521041 1.530510 7 H 6.910629 5.780945 4.565888 3.470687 2.173188 8 H 6.402591 5.091067 4.111474 2.791120 2.181399 9 H 6.402591 5.091067 4.111474 2.791120 2.181399 10 H 4.786790 3.896872 2.615903 2.139613 1.093628 11 H 4.786790 3.896872 2.615903 2.139613 1.093628 12 H 4.029352 2.638071 2.073549 1.092239 2.173444 13 H 4.029352 2.638071 2.073549 1.092239 2.173444 14 O 2.414119 1.206065 2.252879 2.672534 4.157841 15 H 1.087032 2.131968 3.281049 4.498967 5.677848 16 H 1.091595 2.141769 2.628306 4.001235 4.839820 17 H 1.091595 2.141769 2.628306 4.001235 4.839820 6 7 8 9 10 6 C 0.000000 7 H 1.091419 0.000000 8 H 1.093111 1.763424 0.000000 9 H 1.093111 1.763424 1.765271 0.000000 10 H 2.165487 2.504723 3.081398 2.529165 0.000000 11 H 2.165487 2.504723 2.529165 3.081398 1.755166 12 H 2.795602 3.795676 2.621509 3.160045 3.063786 13 H 2.795602 3.795676 3.160045 2.621509 2.508193 14 O 5.116244 6.123025 5.165752 5.165752 4.547487 15 H 6.993633 7.841028 7.197704 7.197704 5.774155 16 H 6.276951 6.975777 6.489827 6.724846 4.960199 17 H 6.276951 6.975777 6.724846 6.489827 4.638497 11 12 13 14 15 11 H 0.000000 12 H 2.508193 0.000000 13 H 3.063786 1.763795 0.000000 14 O 4.547487 2.627953 2.627953 0.000000 15 H 5.774155 4.690877 4.690877 2.567559 0.000000 16 H 4.638497 4.219582 4.572524 3.115050 1.784370 17 H 4.960199 4.572524 4.219582 3.115050 1.784370 16 17 16 H 0.000000 17 H 1.759332 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577291 -2.407001 -0.000000 2 6 0 1.323102 -0.921713 0.000000 3 8 0 0.000000 -0.654965 -0.000000 4 6 0 -0.371322 0.743243 0.000000 5 6 0 -1.885459 0.826129 -0.000000 6 6 0 -2.371925 2.277270 -0.000000 7 1 0 -3.462451 2.321402 -0.000000 8 1 0 -2.018345 2.816555 0.882635 9 1 0 -2.018345 2.816555 -0.882635 10 1 0 -2.271699 0.300117 -0.877583 11 1 0 -2.271699 0.300117 0.877583 12 1 0 0.061445 1.220691 0.881898 13 1 0 0.061445 1.220691 -0.881898 14 8 0 2.175090 -0.068068 0.000000 15 1 0 2.648534 -2.591599 0.000000 16 1 0 1.120134 -2.863920 0.879666 17 1 0 1.120134 -2.863920 -0.879666 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8057581 1.1551909 1.0319552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.2734567361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.68D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000703 Ang= 0.08 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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (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) = -347.136495600 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0041 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 -0.000011673 -0.000000000 0.000105004 2 6 -0.000030352 -0.000000000 0.000084425 3 8 0.000081440 0.000000000 -0.000175764 4 6 -0.000096676 0.000000000 -0.000012667 5 6 -0.000038411 -0.000000000 0.000394859 6 6 0.000048950 0.000000000 -0.000378528 7 1 0.000028149 -0.000000000 0.000034876 8 1 -0.000015545 0.000012200 0.000035903 9 1 -0.000015545 -0.000012200 0.000035903 10 1 0.000020263 -0.000057055 -0.000035446 11 1 0.000020263 0.000057055 -0.000035446 12 1 -0.000017470 -0.000024316 -0.000009543 13 1 -0.000017470 0.000024316 -0.000009543 14 8 0.000050633 0.000000000 -0.000157464 15 1 0.000020103 -0.000000000 0.000057091 16 1 -0.000013329 0.000018589 0.000033170 17 1 -0.000013329 -0.000018589 0.000033170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394859 RMS 0.000090832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269082 RMS 0.000061145 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-05 DEPred=-1.11D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6112D-02 Trust test= 1.04D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03523 0.04189 0.05035 0.05366 Eigenvalues --- 0.05429 0.05734 0.07125 0.07133 0.07944 Eigenvalues --- 0.11038 0.12051 0.13526 0.14819 0.15789 Eigenvalues --- 0.16000 0.16000 0.16038 0.16144 0.20503 Eigenvalues --- 0.22389 0.23459 0.25659 0.26390 0.27608 Eigenvalues --- 0.28724 0.29211 0.34442 0.34707 0.34785 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34842 0.36829 0.39110 0.87510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.11766119D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11433 -0.11433 Iteration 1 RMS(Cart)= 0.00074456 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 6.20D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84759 -0.00023 -0.00001 -0.00073 -0.00074 2.84686 R2 2.05419 -0.00004 -0.00001 -0.00012 -0.00012 2.05407 R3 2.06282 -0.00000 0.00001 -0.00001 0.00000 2.06282 R4 2.06282 -0.00000 0.00001 -0.00001 0.00000 2.06282 R5 2.55061 -0.00007 0.00001 -0.00011 -0.00010 2.55051 R6 2.27913 -0.00012 -0.00005 -0.00002 -0.00007 2.27906 R7 2.73382 0.00002 0.00034 -0.00015 0.00018 2.73400 R8 2.86559 0.00006 -0.00013 0.00026 0.00013 2.86571 R9 2.06403 -0.00001 0.00006 -0.00006 0.00000 2.06404 R10 2.06403 -0.00001 0.00006 -0.00006 0.00000 2.06404 R11 2.89224 -0.00027 -0.00034 -0.00088 -0.00122 2.89102 R12 2.06666 0.00007 0.00007 0.00018 0.00025 2.06691 R13 2.06666 0.00007 0.00007 0.00018 0.00025 2.06691 R14 2.06248 0.00004 0.00005 0.00008 0.00014 2.06262 R15 2.06568 0.00003 0.00002 0.00009 0.00011 2.06579 R16 2.06568 0.00003 0.00002 0.00009 0.00011 2.06579 A1 1.91094 -0.00005 0.00017 -0.00040 -0.00022 1.91071 A2 1.91977 -0.00003 -0.00015 -0.00011 -0.00026 1.91951 A3 1.91977 -0.00003 -0.00015 -0.00011 -0.00026 1.91951 A4 1.91945 0.00003 0.00005 0.00013 0.00017 1.91962 A5 1.91945 0.00003 0.00005 0.00013 0.00017 1.91962 A6 1.87423 0.00005 0.00003 0.00038 0.00041 1.87464 A7 1.93923 -0.00006 0.00028 -0.00044 -0.00016 1.93907 A8 2.18767 -0.00010 0.00011 -0.00046 -0.00035 2.18732 A9 2.15628 0.00016 -0.00039 0.00090 0.00051 2.15679 A10 2.02932 -0.00014 0.00021 -0.00058 -0.00037 2.02895 A11 1.88506 -0.00007 0.00003 -0.00038 -0.00035 1.88471 A12 1.89735 0.00001 0.00014 -0.00012 0.00001 1.89737 A13 1.89735 0.00001 0.00014 -0.00012 0.00001 1.89737 A14 1.95167 0.00004 -0.00005 0.00035 0.00030 1.95198 A15 1.95167 0.00004 -0.00005 0.00035 0.00030 1.95198 A16 1.87954 -0.00003 -0.00020 -0.00009 -0.00029 1.87925 A17 1.94894 0.00014 0.00043 0.00053 0.00096 1.94990 A18 1.90324 -0.00005 -0.00016 -0.00019 -0.00035 1.90289 A19 1.90324 -0.00005 -0.00016 -0.00019 -0.00035 1.90289 A20 1.92174 -0.00003 0.00008 -0.00006 0.00002 1.92176 A21 1.92174 -0.00003 0.00008 -0.00006 0.00002 1.92176 A22 1.86278 0.00002 -0.00031 -0.00006 -0.00037 1.86241 A23 1.93470 0.00003 0.00013 0.00012 0.00025 1.93495 A24 1.94438 0.00002 0.00011 0.00013 0.00024 1.94462 A25 1.94438 0.00002 0.00011 0.00013 0.00024 1.94462 A26 1.87890 -0.00002 -0.00013 -0.00009 -0.00022 1.87868 A27 1.87890 -0.00002 -0.00013 -0.00009 -0.00022 1.87868 A28 1.87964 -0.00003 -0.00012 -0.00023 -0.00035 1.87929 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03048 -0.00001 0.00007 -0.00017 -0.00009 -1.03057 D4 2.11112 -0.00001 0.00007 -0.00017 -0.00009 2.11102 D5 1.03048 0.00001 -0.00007 0.00017 0.00009 1.03057 D6 -2.11112 0.00001 -0.00007 0.00017 0.00009 -2.11102 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.02070 0.00001 0.00004 0.00012 0.00016 -1.02053 D11 1.02070 -0.00001 -0.00004 -0.00012 -0.00016 1.02053 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01396 0.00001 0.00027 0.00014 0.00042 -1.01355 D14 1.01396 -0.00001 -0.00027 -0.00014 -0.00042 1.01355 D15 1.05469 0.00001 -0.00016 0.00019 0.00003 1.05472 D16 -3.10086 0.00002 0.00011 0.00033 0.00044 -3.10042 D17 -1.07294 -0.00001 -0.00043 0.00005 -0.00039 -1.07332 D18 -1.05469 -0.00001 0.00016 -0.00019 -0.00003 -1.05472 D19 1.07294 0.00001 0.00043 -0.00005 0.00039 1.07332 D20 3.10086 -0.00002 -0.00011 -0.00033 -0.00044 3.10042 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.04970 0.00000 0.00000 0.00006 0.00006 -1.04964 D23 1.04970 -0.00000 -0.00000 -0.00006 -0.00006 1.04964 D24 1.02466 -0.00001 -0.00014 -0.00007 -0.00021 1.02444 D25 3.11655 -0.00000 -0.00014 -0.00001 -0.00015 3.11640 D26 -1.06724 -0.00001 -0.00014 -0.00013 -0.00027 -1.06751 D27 -1.02466 0.00001 0.00014 0.00007 0.00021 -1.02444 D28 1.06724 0.00001 0.00014 0.00013 0.00027 1.06751 D29 -3.11655 0.00000 0.00014 0.00001 0.00015 -3.11640 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-5.588342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130697 0.000000 0.185534 2 6 0 -0.005441 0.000000 1.685862 3 8 0 1.204673 -0.000000 2.283553 4 6 0 1.203781 -0.000000 3.730325 5 6 0 2.645858 -0.000000 4.199471 6 6 0 2.744577 -0.000000 5.726145 7 1 0 3.787453 -0.000000 6.048269 8 1 0 2.264709 0.882570 6.157212 9 1 0 2.264709 -0.882570 6.157212 10 1 0 3.154129 -0.877570 3.789780 11 1 0 3.154129 0.877570 3.789780 12 1 0 0.662605 0.881806 4.080379 13 1 0 0.662605 -0.881806 4.080379 14 8 0 -1.048420 -0.000000 2.291418 15 1 0 -0.857135 0.000000 -0.267994 16 1 0 0.689894 0.879800 -0.138245 17 1 0 0.689894 -0.879800 -0.138245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506491 0.000000 3 O 2.356928 1.349671 0.000000 4 C 3.703653 2.375299 1.446772 0.000000 5 C 4.736847 3.653439 2.397447 1.516471 0.000000 6 C 6.126234 4.887380 3.771306 2.521379 1.529863 7 H 6.909669 5.780712 4.565505 3.471056 2.172854 8 H 6.402645 5.091707 4.111914 2.791824 2.181044 9 H 6.402645 5.091707 4.111914 2.791824 2.181044 10 H 4.785589 3.896086 2.615192 2.139515 1.093762 11 H 4.785589 3.896086 2.615192 2.139515 1.093762 12 H 4.028688 2.637722 2.073645 1.092242 2.173719 13 H 4.028688 2.637722 2.073645 1.092242 2.173719 14 O 2.413517 1.206029 2.253108 2.672613 4.157927 15 H 1.086967 2.131416 3.280464 4.498213 5.677076 16 H 1.091597 2.141239 2.627575 4.000494 4.838969 17 H 1.091597 2.141239 2.627575 4.000494 4.838969 6 7 8 9 10 6 C 0.000000 7 H 1.091491 0.000000 8 H 1.093171 1.763391 0.000000 9 H 1.093171 1.763391 1.765141 0.000000 10 H 2.165034 2.504396 3.081216 2.528997 0.000000 11 H 2.165034 2.504396 2.528997 3.081216 1.755140 12 H 2.796558 3.796689 2.622970 3.161170 3.063910 13 H 2.796558 3.796689 3.161170 2.622970 2.508418 14 O 5.117048 6.123692 5.167216 5.167216 4.547158 15 H 6.992999 7.840113 7.197785 7.197785 5.772859 16 H 6.275894 6.974372 6.489439 6.724490 4.958849 17 H 6.275894 6.974372 6.724490 6.489439 4.637007 11 12 13 14 15 11 H 0.000000 12 H 2.508418 0.000000 13 H 3.063910 1.763613 0.000000 14 O 4.547158 2.627846 2.627846 0.000000 15 H 5.772859 4.689940 4.689940 2.566550 0.000000 16 H 4.637007 4.218712 4.571738 3.114329 1.784428 17 H 4.958849 4.571738 4.218712 3.114329 1.784428 16 17 16 H 0.000000 17 H 1.759601 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576925 -2.406587 0.000000 2 6 0 1.323049 -0.921642 0.000000 3 8 0 -0.000000 -0.654898 0.000000 4 6 0 -0.370822 0.743544 -0.000000 5 6 0 -1.885025 0.826465 -0.000000 6 6 0 -2.372644 2.276537 -0.000000 7 1 0 -3.463272 2.319927 -0.000000 8 1 0 -2.019625 2.816416 0.882570 9 1 0 -2.019625 2.816416 -0.882570 10 1 0 -2.270985 0.299946 -0.877570 11 1 0 -2.270985 0.299946 0.877570 12 1 0 0.062258 1.220881 0.881806 13 1 0 0.062258 1.220881 -0.881806 14 8 0 2.175451 -0.068462 0.000000 15 1 0 2.648115 -2.591113 0.000000 16 1 0 1.119677 -2.863161 0.879800 17 1 0 1.119677 -2.863161 -0.879800 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8077860 1.1552566 1.0320426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.2912412025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.68D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (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) = -347.136496164 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0041 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 0.000021378 0.000000000 -0.000015110 2 6 -0.000042436 -0.000000000 0.000048639 3 8 0.000012914 -0.000000000 0.000001619 4 6 -0.000063675 -0.000000000 0.000008286 5 6 0.000054914 -0.000000000 0.000018027 6 6 0.000005984 0.000000000 -0.000027368 7 1 -0.000004824 -0.000000000 0.000003195 8 1 -0.000003321 0.000001483 0.000015079 9 1 -0.000003321 -0.000001483 0.000015079 10 1 -0.000015000 -0.000004479 -0.000006439 11 1 -0.000015000 0.000004479 -0.000006439 12 1 0.000009609 -0.000006690 -0.000012284 13 1 0.000009609 0.000006690 -0.000012284 14 8 0.000042741 0.000000000 -0.000014147 15 1 -0.000001547 -0.000000000 0.000005650 16 1 -0.000004013 -0.000005047 -0.000010752 17 1 -0.000004013 0.000005047 -0.000010752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063675 RMS 0.000018423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043770 RMS 0.000011865 Search for a local minimum. Step number 6 out of a maximum of 83 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= -5.64D-07 DEPred=-5.59D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.60D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03517 0.04236 0.05036 0.05362 Eigenvalues --- 0.05426 0.05753 0.07112 0.07136 0.07663 Eigenvalues --- 0.11032 0.12058 0.13525 0.14384 0.15656 Eigenvalues --- 0.16000 0.16000 0.16057 0.16404 0.19926 Eigenvalues --- 0.22419 0.22975 0.25675 0.26951 0.27553 Eigenvalues --- 0.28659 0.31330 0.34457 0.34703 0.34793 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34946 0.36943 0.38711 0.86953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.86348880D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07143 -0.07684 0.00541 Iteration 1 RMS(Cart)= 0.00015772 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84686 0.00003 -0.00005 0.00014 0.00009 2.84694 R2 2.05407 -0.00000 -0.00001 0.00000 -0.00001 2.05407 R3 2.06282 -0.00000 -0.00000 -0.00001 -0.00001 2.06281 R4 2.06282 -0.00000 -0.00000 -0.00001 -0.00001 2.06281 R5 2.55051 -0.00001 -0.00001 -0.00001 -0.00001 2.55049 R6 2.27906 -0.00004 -0.00000 -0.00004 -0.00005 2.27902 R7 2.73400 -0.00001 -0.00000 0.00001 0.00001 2.73401 R8 2.86571 0.00002 0.00002 0.00008 0.00009 2.86581 R9 2.06404 -0.00001 -0.00000 -0.00004 -0.00004 2.06400 R10 2.06404 -0.00001 -0.00000 -0.00004 -0.00004 2.06400 R11 2.89102 0.00000 -0.00007 0.00003 -0.00004 2.89098 R12 2.06691 -0.00000 0.00001 -0.00001 0.00001 2.06692 R13 2.06691 -0.00000 0.00001 -0.00001 0.00001 2.06692 R14 2.06262 -0.00000 0.00001 -0.00001 -0.00000 2.06262 R15 2.06579 0.00001 0.00001 0.00002 0.00003 2.06582 R16 2.06579 0.00001 0.00001 0.00002 0.00003 2.06582 A1 1.91071 -0.00002 -0.00002 -0.00011 -0.00013 1.91058 A2 1.91951 0.00002 -0.00001 0.00012 0.00011 1.91962 A3 1.91951 0.00002 -0.00001 0.00012 0.00011 1.91962 A4 1.91962 -0.00000 0.00001 -0.00005 -0.00004 1.91958 A5 1.91962 -0.00000 0.00001 -0.00005 -0.00004 1.91958 A6 1.87464 -0.00001 0.00003 -0.00003 0.00000 1.87464 A7 1.93907 0.00002 -0.00002 0.00012 0.00010 1.93917 A8 2.18732 0.00000 -0.00003 0.00001 -0.00002 2.18730 A9 2.15679 -0.00002 0.00005 -0.00013 -0.00008 2.15671 A10 2.02895 -0.00004 -0.00004 -0.00013 -0.00017 2.02878 A11 1.88471 -0.00002 -0.00003 -0.00008 -0.00011 1.88460 A12 1.89737 0.00000 -0.00001 -0.00003 -0.00003 1.89734 A13 1.89737 0.00000 -0.00001 -0.00003 -0.00003 1.89734 A14 1.95198 0.00000 0.00002 0.00002 0.00004 1.95202 A15 1.95198 0.00000 0.00002 0.00002 0.00004 1.95202 A16 1.87925 0.00000 -0.00001 0.00010 0.00009 1.87934 A17 1.94990 0.00002 0.00005 0.00006 0.00011 1.95001 A18 1.90289 -0.00001 -0.00002 -0.00014 -0.00016 1.90273 A19 1.90289 -0.00001 -0.00002 -0.00014 -0.00016 1.90273 A20 1.92176 0.00000 -0.00000 0.00008 0.00007 1.92183 A21 1.92176 0.00000 -0.00000 0.00008 0.00007 1.92183 A22 1.86241 0.00001 -0.00001 0.00007 0.00006 1.86247 A23 1.93495 0.00000 0.00001 0.00000 0.00001 1.93497 A24 1.94462 0.00001 0.00001 0.00009 0.00010 1.94472 A25 1.94462 0.00001 0.00001 0.00009 0.00010 1.94472 A26 1.87868 -0.00001 -0.00001 -0.00005 -0.00006 1.87862 A27 1.87868 -0.00001 -0.00001 -0.00005 -0.00006 1.87862 A28 1.87929 -0.00001 -0.00002 -0.00009 -0.00011 1.87919 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03057 -0.00000 -0.00001 -0.00006 -0.00007 -1.03064 D4 2.11102 -0.00000 -0.00001 -0.00006 -0.00007 2.11096 D5 1.03057 0.00000 0.00001 0.00006 0.00007 1.03064 D6 -2.11102 0.00000 0.00001 0.00006 0.00007 -2.11096 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02053 -0.00000 0.00001 -0.00004 -0.00003 -1.02057 D11 1.02053 0.00000 -0.00001 0.00004 0.00003 1.02057 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.01355 0.00000 0.00002 0.00004 0.00005 -1.01349 D14 1.01355 -0.00000 -0.00002 -0.00004 -0.00005 1.01349 D15 1.05472 0.00001 0.00001 0.00008 0.00009 1.05481 D16 -3.10042 0.00001 0.00003 0.00011 0.00014 -3.10028 D17 -1.07332 0.00000 -0.00001 0.00004 0.00003 -1.07329 D18 -1.05472 -0.00001 -0.00001 -0.00008 -0.00009 -1.05481 D19 1.07332 -0.00000 0.00001 -0.00004 -0.00003 1.07329 D20 3.10042 -0.00001 -0.00003 -0.00011 -0.00014 3.10028 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.04964 -0.00000 0.00000 -0.00000 -0.00000 -1.04964 D23 1.04964 0.00000 -0.00000 0.00000 0.00000 1.04964 D24 1.02444 0.00001 -0.00001 0.00009 0.00008 1.02452 D25 3.11640 0.00001 -0.00000 0.00008 0.00008 3.11648 D26 -1.06751 0.00001 -0.00001 0.00009 0.00008 -1.06743 D27 -1.02444 -0.00001 0.00001 -0.00009 -0.00008 -1.02452 D28 1.06751 -0.00001 0.00001 -0.00009 -0.00008 1.06743 D29 -3.11640 -0.00001 0.00000 -0.00008 -0.00008 -3.11648 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.431579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,15) 1.087 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3497 -DE/DX = 0.0 ! ! R6 R(2,14) 1.206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4468 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5165 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0922 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0938 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.4759 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.9799 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9799 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.9863 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.9863 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4091 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1006 -DE/DX = 0.0 ! ! A8 A(1,2,14) 125.3243 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.5751 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.25 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.9857 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.7112 -DE/DX = 0.0 ! ! A13 A(3,4,13) 108.7112 -DE/DX = 0.0 ! ! A14 A(5,4,12) 111.84 -DE/DX = 0.0 ! ! A15 A(5,4,13) 111.84 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.673 -DE/DX = 0.0 ! ! A17 A(4,5,6) 111.7209 -DE/DX = 0.0 ! ! A18 A(4,5,10) 109.0276 -DE/DX = 0.0 ! ! A19 A(4,5,11) 109.0276 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.1088 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.1088 -DE/DX = 0.0 ! ! A22 A(10,5,11) 106.7084 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.8647 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.4186 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.4186 -DE/DX = 0.0 ! ! A26 A(7,6,8) 107.6404 -DE/DX = 0.0 ! ! A27 A(7,6,9) 107.6404 -DE/DX = 0.0 ! ! A28 A(8,6,9) 107.6754 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0472 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9528 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0472 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9528 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -58.4722 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 58.4722 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) -58.072 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 58.072 -DE/DX = 0.0 ! ! D15 D(12,4,5,6) 60.4311 -DE/DX = 0.0 ! ! D16 D(12,4,5,10) -177.6409 -DE/DX = 0.0 ! ! D17 D(12,4,5,11) -61.497 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -60.4311 -DE/DX = 0.0 ! ! D19 D(13,4,5,10) 61.497 -DE/DX = 0.0 ! ! D20 D(13,4,5,11) 177.6409 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.1398 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.1398 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 58.6963 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 178.5564 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -61.1639 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -58.6963 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 61.1639 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) -178.5564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130697 0.000000 0.185534 2 6 0 -0.005441 0.000000 1.685862 3 8 0 1.204673 -0.000000 2.283553 4 6 0 1.203781 -0.000000 3.730325 5 6 0 2.645858 -0.000000 4.199471 6 6 0 2.744577 -0.000000 5.726145 7 1 0 3.787453 -0.000000 6.048269 8 1 0 2.264709 0.882570 6.157212 9 1 0 2.264709 -0.882570 6.157212 10 1 0 3.154129 -0.877570 3.789780 11 1 0 3.154129 0.877570 3.789780 12 1 0 0.662605 0.881806 4.080379 13 1 0 0.662605 -0.881806 4.080379 14 8 0 -1.048420 -0.000000 2.291418 15 1 0 -0.857135 0.000000 -0.267994 16 1 0 0.689894 0.879800 -0.138245 17 1 0 0.689894 -0.879800 -0.138245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506491 0.000000 3 O 2.356928 1.349671 0.000000 4 C 3.703653 2.375299 1.446772 0.000000 5 C 4.736847 3.653439 2.397447 1.516471 0.000000 6 C 6.126234 4.887380 3.771306 2.521379 1.529863 7 H 6.909669 5.780712 4.565505 3.471056 2.172854 8 H 6.402645 5.091707 4.111914 2.791824 2.181044 9 H 6.402645 5.091707 4.111914 2.791824 2.181044 10 H 4.785589 3.896086 2.615192 2.139515 1.093762 11 H 4.785589 3.896086 2.615192 2.139515 1.093762 12 H 4.028688 2.637722 2.073645 1.092242 2.173719 13 H 4.028688 2.637722 2.073645 1.092242 2.173719 14 O 2.413517 1.206029 2.253108 2.672613 4.157927 15 H 1.086967 2.131416 3.280464 4.498213 5.677076 16 H 1.091597 2.141239 2.627575 4.000494 4.838969 17 H 1.091597 2.141239 2.627575 4.000494 4.838969 6 7 8 9 10 6 C 0.000000 7 H 1.091491 0.000000 8 H 1.093171 1.763391 0.000000 9 H 1.093171 1.763391 1.765141 0.000000 10 H 2.165034 2.504396 3.081216 2.528997 0.000000 11 H 2.165034 2.504396 2.528997 3.081216 1.755140 12 H 2.796558 3.796689 2.622970 3.161170 3.063910 13 H 2.796558 3.796689 3.161170 2.622970 2.508418 14 O 5.117048 6.123692 5.167216 5.167216 4.547158 15 H 6.992999 7.840113 7.197785 7.197785 5.772859 16 H 6.275894 6.974372 6.489439 6.724490 4.958849 17 H 6.275894 6.974372 6.724490 6.489439 4.637007 11 12 13 14 15 11 H 0.000000 12 H 2.508418 0.000000 13 H 3.063910 1.763613 0.000000 14 O 4.547158 2.627846 2.627846 0.000000 15 H 5.772859 4.689940 4.689940 2.566550 0.000000 16 H 4.637007 4.218712 4.571738 3.114329 1.784428 17 H 4.958849 4.571738 4.218712 3.114329 1.784428 16 17 16 H 0.000000 17 H 1.759601 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576925 -2.406587 -0.000000 2 6 0 1.323049 -0.921642 -0.000000 3 8 0 -0.000000 -0.654898 -0.000000 4 6 0 -0.370822 0.743544 0.000000 5 6 0 -1.885025 0.826465 0.000000 6 6 0 -2.372644 2.276537 0.000000 7 1 0 -3.463272 2.319927 0.000000 8 1 0 -2.019625 2.816416 0.882570 9 1 0 -2.019625 2.816416 -0.882570 10 1 0 -2.270985 0.299946 -0.877570 11 1 0 -2.270985 0.299946 0.877570 12 1 0 0.062258 1.220881 0.881806 13 1 0 0.062258 1.220881 -0.881806 14 8 0 2.175451 -0.068462 -0.000000 15 1 0 2.648115 -2.591113 -0.000000 16 1 0 1.119677 -2.863161 0.879800 17 1 0 1.119677 -2.863161 -0.879800 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8077860 1.1552566 1.0320426 ********************************************************************** 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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (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 -- -19.16874 -19.11144 -10.30245 -10.22777 -10.18121 Alpha occ. eigenvalues -- -10.17735 -10.16939 -1.10864 -1.02249 -0.80633 Alpha occ. eigenvalues -- -0.75858 -0.69608 -0.60837 -0.57513 -0.50587 Alpha occ. eigenvalues -- -0.49637 -0.47920 -0.46199 -0.43208 -0.42036 Alpha occ. eigenvalues -- -0.41745 -0.38088 -0.37752 -0.37408 -0.34988 Alpha occ. eigenvalues -- -0.34776 -0.31013 -0.28127 Alpha virt. eigenvalues -- 0.00161 0.00163 0.00908 0.02770 0.03118 Alpha virt. eigenvalues -- 0.03508 0.05367 0.05591 0.05957 0.06568 Alpha virt. eigenvalues -- 0.07822 0.08115 0.08460 0.09910 0.10285 Alpha virt. eigenvalues -- 0.11676 0.12027 0.12508 0.14657 0.15169 Alpha virt. eigenvalues -- 0.16241 0.16585 0.17347 0.18507 0.19228 Alpha virt. eigenvalues -- 0.19948 0.20970 0.22007 0.22344 0.23261 Alpha virt. eigenvalues -- 0.23619 0.24655 0.25590 0.25914 0.27188 Alpha virt. eigenvalues -- 0.27461 0.28293 0.29356 0.31000 0.32613 Alpha virt. eigenvalues -- 0.33498 0.34882 0.37932 0.38470 0.39498 Alpha virt. eigenvalues -- 0.41319 0.42685 0.42732 0.45932 0.46337 Alpha virt. eigenvalues -- 0.47563 0.49787 0.50570 0.52132 0.54971 Alpha virt. eigenvalues -- 0.55353 0.57699 0.58388 0.59195 0.60309 Alpha virt. eigenvalues -- 0.60502 0.62621 0.62791 0.63526 0.66638 Alpha virt. eigenvalues -- 0.67530 0.68009 0.70151 0.71562 0.72529 Alpha virt. eigenvalues -- 0.73273 0.76799 0.79190 0.79733 0.80839 Alpha virt. eigenvalues -- 0.85415 0.88596 0.88668 0.89358 0.93558 Alpha virt. eigenvalues -- 0.95566 0.97876 0.98735 0.99583 1.02356 Alpha virt. eigenvalues -- 1.06604 1.08698 1.09548 1.10521 1.10714 Alpha virt. eigenvalues -- 1.14306 1.17088 1.18324 1.18903 1.21515 Alpha virt. eigenvalues -- 1.22865 1.23827 1.24703 1.26857 1.28356 Alpha virt. eigenvalues -- 1.34641 1.36838 1.40758 1.43981 1.46209 Alpha virt. eigenvalues -- 1.47014 1.49536 1.54617 1.54958 1.56977 Alpha virt. eigenvalues -- 1.63572 1.68086 1.68524 1.69651 1.72048 Alpha virt. eigenvalues -- 1.73717 1.77580 1.78659 1.84941 1.88350 Alpha virt. eigenvalues -- 1.93093 1.96249 2.00964 2.03768 2.04664 Alpha virt. eigenvalues -- 2.07903 2.12769 2.13789 2.18618 2.22183 Alpha virt. eigenvalues -- 2.22643 2.23329 2.23452 2.25521 2.28879 Alpha virt. eigenvalues -- 2.32020 2.32961 2.35670 2.37076 2.38229 Alpha virt. eigenvalues -- 2.40735 2.43796 2.44968 2.48127 2.53599 Alpha virt. eigenvalues -- 2.55674 2.57434 2.62297 2.62588 2.65476 Alpha virt. eigenvalues -- 2.68455 2.68727 2.71391 2.74538 2.83029 Alpha virt. eigenvalues -- 2.83467 2.85857 2.87107 2.89061 3.03160 Alpha virt. eigenvalues -- 3.14091 3.16658 3.21526 3.21908 3.26456 Alpha virt. eigenvalues -- 3.26768 3.30905 3.31155 3.33702 3.34109 Alpha virt. eigenvalues -- 3.37626 3.41883 3.44365 3.45712 3.46249 Alpha virt. eigenvalues -- 3.48339 3.50200 3.51826 3.52608 3.55718 Alpha virt. eigenvalues -- 3.57685 3.62072 3.63215 3.63946 3.69727 Alpha virt. eigenvalues -- 3.73021 3.76839 3.94502 4.08274 4.19398 Alpha virt. eigenvalues -- 4.19642 4.21887 4.24009 4.26208 4.27312 Alpha virt. eigenvalues -- 4.38297 4.42097 4.53976 5.00927 5.06688 Alpha virt. eigenvalues -- 5.28791 5.38914 5.77929 6.08570 6.77770 Alpha virt. eigenvalues -- 6.88511 6.94527 7.01405 7.02562 7.12385 Alpha virt. eigenvalues -- 7.22025 7.25653 7.44145 7.49379 23.88612 Alpha virt. eigenvalues -- 23.96544 23.98388 24.02093 24.14624 49.99535 Alpha virt. eigenvalues -- 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348569 0.049766 -0.088074 -0.046021 -0.000377 0.000963 2 C 0.049766 4.901031 0.221827 -0.130913 0.030058 -0.007639 3 O -0.088074 0.221827 8.346982 0.177610 -0.150414 0.033690 4 C -0.046021 -0.130913 0.177610 5.253572 0.064423 -0.005346 5 C -0.000377 0.030058 -0.150414 0.064423 5.333633 0.114338 6 C 0.000963 -0.007639 0.033690 -0.005346 0.114338 5.146186 7 H 0.000115 0.000128 -0.000384 0.021675 -0.055641 0.413585 8 H -0.000136 -0.000240 -0.000677 -0.011306 -0.039841 0.422639 9 H -0.000136 -0.000240 -0.000677 -0.011306 -0.039841 0.422639 10 H -0.000387 -0.000890 0.001161 -0.044447 0.435397 -0.038800 11 H -0.000387 -0.000890 0.001161 -0.044447 0.435397 -0.038800 12 H 0.003526 0.003756 -0.038939 0.428017 -0.040950 -0.010781 13 H 0.003526 0.003756 -0.038939 0.428017 -0.040950 -0.010781 14 O 0.019809 0.382597 -0.072862 -0.044794 0.008706 0.008221 15 H 0.469283 -0.087899 0.007164 -0.003126 0.000092 0.000008 16 H 0.384906 -0.017858 0.000468 0.000655 0.000438 -0.000296 17 H 0.384906 -0.017858 0.000468 0.000655 0.000438 -0.000296 7 8 9 10 11 12 1 C 0.000115 -0.000136 -0.000136 -0.000387 -0.000387 0.003526 2 C 0.000128 -0.000240 -0.000240 -0.000890 -0.000890 0.003756 3 O -0.000384 -0.000677 -0.000677 0.001161 0.001161 -0.038939 4 C 0.021675 -0.011306 -0.011306 -0.044447 -0.044447 0.428017 5 C -0.055641 -0.039841 -0.039841 0.435397 0.435397 -0.040950 6 C 0.413585 0.422639 0.422639 -0.038800 -0.038800 -0.010781 7 H 0.567103 -0.028483 -0.028483 -0.005064 -0.005064 -0.000277 8 H -0.028483 0.571914 -0.035395 0.007632 -0.007052 0.003806 9 H -0.028483 -0.035395 0.571914 -0.007052 0.007632 -0.000160 10 H -0.005064 0.007632 -0.007052 0.588969 -0.041458 0.007379 11 H -0.005064 -0.007052 0.007632 -0.041458 0.588969 -0.007956 12 H -0.000277 0.003806 -0.000160 0.007379 -0.007956 0.565914 13 H -0.000277 -0.000160 0.003806 -0.007956 0.007379 -0.042623 14 O -0.000009 -0.000035 -0.000035 -0.000067 -0.000067 0.001446 15 H 0.000000 0.000000 0.000000 0.000002 0.000002 0.000039 16 H -0.000000 0.000000 0.000000 0.000008 -0.000038 0.000014 17 H -0.000000 0.000000 0.000000 -0.000038 0.000008 -0.000048 13 14 15 16 17 1 C 0.003526 0.019809 0.469283 0.384906 0.384906 2 C 0.003756 0.382597 -0.087899 -0.017858 -0.017858 3 O -0.038939 -0.072862 0.007164 0.000468 0.000468 4 C 0.428017 -0.044794 -0.003126 0.000655 0.000655 5 C -0.040950 0.008706 0.000092 0.000438 0.000438 6 C -0.010781 0.008221 0.000008 -0.000296 -0.000296 7 H -0.000277 -0.000009 0.000000 -0.000000 -0.000000 8 H -0.000160 -0.000035 0.000000 0.000000 0.000000 9 H 0.003806 -0.000035 0.000000 0.000000 0.000000 10 H -0.007956 -0.000067 0.000002 0.000008 -0.000038 11 H 0.007379 -0.000067 0.000002 -0.000038 0.000008 12 H -0.042623 0.001446 0.000039 0.000014 -0.000048 13 H 0.565914 0.001446 0.000039 -0.000048 0.000014 14 O 0.001446 8.149190 0.000720 0.000464 0.000464 15 H 0.000039 0.000720 0.516891 -0.025194 -0.025194 16 H -0.000048 0.000464 -0.025194 0.543020 -0.026861 17 H 0.000014 0.000464 -0.025194 -0.026861 0.543020 Mulliken charges: 1 1 C -0.529850 2 C 0.671508 3 O -0.399563 4 C -0.032916 5 C -0.054905 6 C -0.449530 7 H 0.121076 8 H 0.117334 9 H 0.117334 10 H 0.105609 11 H 0.105609 12 H 0.127836 13 H 0.127836 14 O -0.455196 15 H 0.147174 16 H 0.140322 17 H 0.140322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102032 2 C 0.671508 3 O -0.399563 4 C 0.222757 5 C 0.156312 6 C -0.093786 14 O -0.455196 Electronic spatial extent (au): = 1149.9604 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0600 Y= -0.7413 Z= 0.0000 Tot= 2.1894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8935 YY= -39.5971 ZZ= -42.5300 XY= -4.7718 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2199 YY= 4.0765 ZZ= 1.1435 XY= -4.7718 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7338 YYY= -13.0876 ZZZ= 0.0000 XYY= 9.9261 XXY= -6.8476 XXZ= 0.0000 XZZ= 2.6182 YZZ= -1.6850 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.9352 YYYY= -670.7142 ZZZZ= -70.2133 XXXY= 251.2040 XXXZ= -0.0000 YYYX= 259.5612 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -237.9065 XXZZ= -147.3215 YYZZ= -118.6643 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 89.5995 N-N= 3.082912412025D+02 E-N=-1.427496077157D+03 KE= 3.457205488860D+02 Symmetry A' KE= 3.292564478687D+02 Symmetry A" KE= 1.646410101733D+01 B after Tr= 0.066477 0.000000 -0.049239 Rot= 0.999992 -0.000000 0.003951 -0.000000 Ang= 0.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50649134 B2=1.34967057 B3=1.44677199 B4=1.516471 B5=1.5298627 B6=1.09149121 B7=1.09317075 B8=1.09317075 B9=1.09376217 B10=1.09376217 B11=1.09224153 B12=1.09224153 B13=1.20602852 B14=1.08696741 B15=1.09159679 B16=1.09159679 A1=111.10063327 A2=116.2500029 A3=107.98574135 A4=111.72087479 A5=110.86466989 A6=111.41859039 A7=111.41859039 A8=109.02760289 A9=109.02760289 A10=111.84002213 A11=111.84002213 A12=125.32425412 A13=109.47585077 A14=109.97985357 A15=109.97985357 D1=180. D2=180. D3=180. D4=180. D5=-60.13982782 D6=60.13982782 D7=-58.07196434 D8=58.07196434 D9=60.43106594 D10=-60.43106594 D11=180. D12=180. D13=-59.04722634 D14=59.04722634 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10O2\ESSELMAN\15-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H10O2 propyl acetate\\0,1\ C,0.1306965666,0.0000000063,0.1855343025\C,-0.005440661,0.,1.685861867 5\O,1.2046734667,-0.0000000023,2.2835528048\C,1.2037806993,-0.00000000 83,3.7303245165\C,2.6458576781,-0.0000000101,4.1994708537\C,2.74457732 42,-0.0000000165,5.7261451214\H,3.787452836,-0.0000000177,6.0482689021 \H,2.2647088613,0.8825702664,6.1572115334\H,2.2647088616,-0.8825703031 ,6.157211526\H,3.1541293551,-0.8775699204,3.7897799562\H,3.1541293548, 0.8775699038,3.7897799636\H,0.6626050988,0.8818063819,4.0803788203\H,0 .662605099,-0.8818064016,4.0803788129\O,-1.0484204194,-0.0000000027,2. 2914178205\H,-0.8571345081,0.0000000081,-0.2679939937\H,0.6898943184,0 .879800296,-0.1382447433\H,0.6898943186,-0.8798002804,-0.1382447506\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-347.1364962\RMSD=4.377e-09\RMSF =1.842e-05\Dipole=0.8582127,0.,-0.0736524\Quadrupole=-5.1863886,0.8501 436,4.336245,0.,1.3633447,0.\PG=CS [SG(C5H2O2),X(H8)]\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 14 minutes 48.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 15 17:08:04 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.chk" ---------------------- C5H10O2 propyl acetate ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1306965666,0.0000000063,0.1855343025 C,0,-0.005440661,0.,1.6858618675 O,0,1.2046734667,-0.0000000023,2.2835528048 C,0,1.2037806993,-0.0000000083,3.7303245165 C,0,2.6458576781,-0.0000000101,4.1994708537 C,0,2.7445773242,-0.0000000165,5.7261451214 H,0,3.787452836,-0.0000000177,6.0482689021 H,0,2.2647088613,0.8825702664,6.1572115334 H,0,2.2647088616,-0.8825703031,6.157211526 H,0,3.1541293551,-0.8775699204,3.7897799562 H,0,3.1541293548,0.8775699038,3.7897799636 H,0,0.6626050988,0.8818063819,4.0803788203 H,0,0.662605099,-0.8818064016,4.0803788129 O,0,-1.0484204194,-0.0000000027,2.2914178205 H,0,-0.8571345081,0.0000000081,-0.2679939937 H,0,0.6898943184,0.879800296,-0.1382447433 H,0,0.6898943186,-0.8798002804,-0.1382447506 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3497 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4468 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5165 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0922 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5299 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.4759 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.9799 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9799 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.9863 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.9863 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4091 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1006 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 125.3243 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.5751 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.25 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.9857 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 108.7112 calculate D2E/DX2 analytically ! ! A13 A(3,4,13) 108.7112 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 111.84 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 111.84 calculate D2E/DX2 analytically ! ! A16 A(12,4,13) 107.673 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 111.7209 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 109.0276 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 109.0276 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 110.1088 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 110.1088 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 106.7084 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 110.8647 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 111.4186 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 111.4186 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 107.6404 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 107.6404 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 107.6754 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.0472 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.9528 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.0472 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.9528 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) -58.4722 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) 58.4722 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,10) -58.072 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,11) 58.072 calculate D2E/DX2 analytically ! ! D15 D(12,4,5,6) 60.4311 calculate D2E/DX2 analytically ! ! D16 D(12,4,5,10) -177.6409 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,11) -61.497 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,6) -60.4311 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,10) 61.497 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,11) 177.6409 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,8) -60.1398 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) 60.1398 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 58.6963 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,8) 178.5564 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -61.1639 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,7) -58.6963 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,8) 61.1639 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,9) -178.5564 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130697 0.000000 0.185534 2 6 0 -0.005441 0.000000 1.685862 3 8 0 1.204673 -0.000000 2.283553 4 6 0 1.203781 -0.000000 3.730325 5 6 0 2.645858 -0.000000 4.199471 6 6 0 2.744577 -0.000000 5.726145 7 1 0 3.787453 -0.000000 6.048269 8 1 0 2.264709 0.882570 6.157212 9 1 0 2.264709 -0.882570 6.157212 10 1 0 3.154129 -0.877570 3.789780 11 1 0 3.154129 0.877570 3.789780 12 1 0 0.662605 0.881806 4.080379 13 1 0 0.662605 -0.881806 4.080379 14 8 0 -1.048420 -0.000000 2.291418 15 1 0 -0.857135 0.000000 -0.267994 16 1 0 0.689894 0.879800 -0.138245 17 1 0 0.689894 -0.879800 -0.138245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506491 0.000000 3 O 2.356928 1.349671 0.000000 4 C 3.703653 2.375299 1.446772 0.000000 5 C 4.736847 3.653439 2.397447 1.516471 0.000000 6 C 6.126234 4.887380 3.771306 2.521379 1.529863 7 H 6.909669 5.780712 4.565505 3.471056 2.172854 8 H 6.402645 5.091707 4.111914 2.791824 2.181044 9 H 6.402645 5.091707 4.111914 2.791824 2.181044 10 H 4.785589 3.896086 2.615192 2.139515 1.093762 11 H 4.785589 3.896086 2.615192 2.139515 1.093762 12 H 4.028688 2.637722 2.073645 1.092242 2.173719 13 H 4.028688 2.637722 2.073645 1.092242 2.173719 14 O 2.413517 1.206029 2.253108 2.672613 4.157927 15 H 1.086967 2.131416 3.280464 4.498213 5.677076 16 H 1.091597 2.141239 2.627575 4.000494 4.838969 17 H 1.091597 2.141239 2.627575 4.000494 4.838969 6 7 8 9 10 6 C 0.000000 7 H 1.091491 0.000000 8 H 1.093171 1.763391 0.000000 9 H 1.093171 1.763391 1.765141 0.000000 10 H 2.165034 2.504396 3.081216 2.528997 0.000000 11 H 2.165034 2.504396 2.528997 3.081216 1.755140 12 H 2.796558 3.796689 2.622970 3.161170 3.063910 13 H 2.796558 3.796689 3.161170 2.622970 2.508418 14 O 5.117048 6.123692 5.167216 5.167216 4.547158 15 H 6.992999 7.840113 7.197785 7.197785 5.772859 16 H 6.275894 6.974372 6.489439 6.724490 4.958849 17 H 6.275894 6.974372 6.724490 6.489439 4.637007 11 12 13 14 15 11 H 0.000000 12 H 2.508418 0.000000 13 H 3.063910 1.763613 0.000000 14 O 4.547158 2.627846 2.627846 0.000000 15 H 5.772859 4.689940 4.689940 2.566550 0.000000 16 H 4.637007 4.218712 4.571738 3.114329 1.784428 17 H 4.958849 4.571738 4.218712 3.114329 1.784428 16 17 16 H 0.000000 17 H 1.759601 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576925 -2.406587 -0.000000 2 6 0 1.323049 -0.921642 -0.000000 3 8 0 -0.000000 -0.654898 -0.000000 4 6 0 -0.370822 0.743544 0.000000 5 6 0 -1.885025 0.826465 0.000000 6 6 0 -2.372644 2.276537 0.000000 7 1 0 -3.463272 2.319927 0.000000 8 1 0 -2.019625 2.816416 0.882570 9 1 0 -2.019625 2.816416 -0.882570 10 1 0 -2.270985 0.299946 -0.877570 11 1 0 -2.270985 0.299946 0.877570 12 1 0 0.062258 1.220881 0.881806 13 1 0 0.062258 1.220881 -0.881806 14 8 0 2.175451 -0.068462 -0.000000 15 1 0 2.648115 -2.591113 -0.000000 16 1 0 1.119677 -2.863161 0.879800 17 1 0 1.119677 -2.863161 -0.879800 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8077860 1.1552566 1.0320426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.2912412025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 249 RedAO= T EigKep= 2.68D-05 NBF= 167 82 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 167 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261959/Gau-953792.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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (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) = -347.136496164 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 249 NOA= 28 NOB= 28 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.47924151D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=730172184. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.47D-14 2.38D-09 XBig12= 4.82D+01 3.12D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.47D-14 2.38D-09 XBig12= 1.31D+01 1.38D+00. 42 vectors produced by pass 2 Test12= 1.47D-14 2.38D-09 XBig12= 2.34D-01 8.20D-02. 42 vectors produced by pass 3 Test12= 1.47D-14 2.38D-09 XBig12= 1.20D-03 5.77D-03. 42 vectors produced by pass 4 Test12= 1.47D-14 2.38D-09 XBig12= 3.81D-06 2.96D-04. 31 vectors produced by pass 5 Test12= 1.47D-14 2.38D-09 XBig12= 6.38D-09 8.86D-06. 10 vectors produced by pass 6 Test12= 1.47D-14 2.38D-09 XBig12= 8.43D-12 3.51D-07. 2 vectors produced by pass 7 Test12= 1.47D-14 2.38D-09 XBig12= 8.25D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 253 with 42 vectors. Isotropic polarizability for W= 0.000000 69.15 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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (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 -- -19.16874 -19.11144 -10.30245 -10.22777 -10.18121 Alpha occ. eigenvalues -- -10.17736 -10.16939 -1.10864 -1.02249 -0.80633 Alpha occ. eigenvalues -- -0.75858 -0.69608 -0.60837 -0.57513 -0.50587 Alpha occ. eigenvalues -- -0.49637 -0.47920 -0.46199 -0.43208 -0.42036 Alpha occ. eigenvalues -- -0.41745 -0.38088 -0.37752 -0.37408 -0.34988 Alpha occ. eigenvalues -- -0.34776 -0.31013 -0.28127 Alpha virt. eigenvalues -- 0.00161 0.00163 0.00908 0.02770 0.03118 Alpha virt. eigenvalues -- 0.03508 0.05367 0.05591 0.05957 0.06568 Alpha virt. eigenvalues -- 0.07822 0.08115 0.08460 0.09910 0.10285 Alpha virt. eigenvalues -- 0.11675 0.12027 0.12508 0.14657 0.15169 Alpha virt. eigenvalues -- 0.16241 0.16585 0.17347 0.18507 0.19228 Alpha virt. eigenvalues -- 0.19948 0.20970 0.22007 0.22344 0.23261 Alpha virt. eigenvalues -- 0.23619 0.24655 0.25590 0.25914 0.27188 Alpha virt. eigenvalues -- 0.27461 0.28293 0.29356 0.31000 0.32613 Alpha virt. eigenvalues -- 0.33498 0.34882 0.37932 0.38470 0.39498 Alpha virt. eigenvalues -- 0.41319 0.42685 0.42732 0.45932 0.46337 Alpha virt. eigenvalues -- 0.47563 0.49787 0.50570 0.52132 0.54971 Alpha virt. eigenvalues -- 0.55353 0.57699 0.58388 0.59195 0.60309 Alpha virt. eigenvalues -- 0.60502 0.62621 0.62791 0.63526 0.66638 Alpha virt. eigenvalues -- 0.67530 0.68009 0.70151 0.71562 0.72529 Alpha virt. eigenvalues -- 0.73273 0.76799 0.79190 0.79733 0.80839 Alpha virt. eigenvalues -- 0.85415 0.88596 0.88668 0.89358 0.93558 Alpha virt. eigenvalues -- 0.95566 0.97876 0.98735 0.99583 1.02356 Alpha virt. eigenvalues -- 1.06604 1.08698 1.09548 1.10521 1.10714 Alpha virt. eigenvalues -- 1.14306 1.17088 1.18324 1.18903 1.21515 Alpha virt. eigenvalues -- 1.22865 1.23827 1.24703 1.26857 1.28356 Alpha virt. eigenvalues -- 1.34641 1.36838 1.40758 1.43981 1.46209 Alpha virt. eigenvalues -- 1.47014 1.49536 1.54617 1.54958 1.56977 Alpha virt. eigenvalues -- 1.63572 1.68086 1.68524 1.69651 1.72048 Alpha virt. eigenvalues -- 1.73717 1.77580 1.78659 1.84941 1.88350 Alpha virt. eigenvalues -- 1.93093 1.96249 2.00964 2.03768 2.04664 Alpha virt. eigenvalues -- 2.07903 2.12769 2.13789 2.18618 2.22183 Alpha virt. eigenvalues -- 2.22643 2.23329 2.23452 2.25521 2.28879 Alpha virt. eigenvalues -- 2.32020 2.32961 2.35670 2.37076 2.38229 Alpha virt. eigenvalues -- 2.40735 2.43796 2.44968 2.48127 2.53599 Alpha virt. eigenvalues -- 2.55674 2.57434 2.62297 2.62588 2.65476 Alpha virt. eigenvalues -- 2.68455 2.68727 2.71391 2.74538 2.83029 Alpha virt. eigenvalues -- 2.83467 2.85857 2.87107 2.89061 3.03160 Alpha virt. eigenvalues -- 3.14091 3.16658 3.21526 3.21908 3.26456 Alpha virt. eigenvalues -- 3.26768 3.30905 3.31155 3.33702 3.34109 Alpha virt. eigenvalues -- 3.37626 3.41883 3.44365 3.45712 3.46249 Alpha virt. eigenvalues -- 3.48339 3.50200 3.51826 3.52608 3.55718 Alpha virt. eigenvalues -- 3.57685 3.62072 3.63215 3.63946 3.69727 Alpha virt. eigenvalues -- 3.73021 3.76839 3.94502 4.08274 4.19398 Alpha virt. eigenvalues -- 4.19642 4.21887 4.24009 4.26208 4.27312 Alpha virt. eigenvalues -- 4.38297 4.42097 4.53976 5.00927 5.06688 Alpha virt. eigenvalues -- 5.28791 5.38914 5.77929 6.08570 6.77770 Alpha virt. eigenvalues -- 6.88511 6.94527 7.01405 7.02562 7.12385 Alpha virt. eigenvalues -- 7.22025 7.25653 7.44145 7.49379 23.88612 Alpha virt. eigenvalues -- 23.96544 23.98388 24.02093 24.14624 49.99535 Alpha virt. eigenvalues -- 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348569 0.049766 -0.088074 -0.046021 -0.000377 0.000963 2 C 0.049766 4.901031 0.221827 -0.130913 0.030058 -0.007639 3 O -0.088074 0.221827 8.346982 0.177610 -0.150414 0.033690 4 C -0.046021 -0.130913 0.177610 5.253573 0.064422 -0.005346 5 C -0.000377 0.030058 -0.150414 0.064422 5.333633 0.114338 6 C 0.000963 -0.007639 0.033690 -0.005346 0.114338 5.146186 7 H 0.000115 0.000128 -0.000384 0.021675 -0.055641 0.413585 8 H -0.000136 -0.000240 -0.000677 -0.011306 -0.039841 0.422639 9 H -0.000136 -0.000240 -0.000677 -0.011306 -0.039841 0.422639 10 H -0.000387 -0.000890 0.001161 -0.044447 0.435397 -0.038800 11 H -0.000387 -0.000890 0.001161 -0.044447 0.435397 -0.038800 12 H 0.003526 0.003756 -0.038939 0.428017 -0.040950 -0.010781 13 H 0.003526 0.003756 -0.038939 0.428017 -0.040950 -0.010781 14 O 0.019809 0.382597 -0.072862 -0.044794 0.008706 0.008221 15 H 0.469283 -0.087899 0.007164 -0.003126 0.000092 0.000008 16 H 0.384906 -0.017858 0.000468 0.000655 0.000438 -0.000296 17 H 0.384906 -0.017858 0.000468 0.000655 0.000438 -0.000296 7 8 9 10 11 12 1 C 0.000115 -0.000136 -0.000136 -0.000387 -0.000387 0.003526 2 C 0.000128 -0.000240 -0.000240 -0.000890 -0.000890 0.003756 3 O -0.000384 -0.000677 -0.000677 0.001161 0.001161 -0.038939 4 C 0.021675 -0.011306 -0.011306 -0.044447 -0.044447 0.428017 5 C -0.055641 -0.039841 -0.039841 0.435397 0.435397 -0.040950 6 C 0.413585 0.422639 0.422639 -0.038800 -0.038800 -0.010781 7 H 0.567103 -0.028483 -0.028483 -0.005064 -0.005064 -0.000277 8 H -0.028483 0.571914 -0.035395 0.007632 -0.007052 0.003806 9 H -0.028483 -0.035395 0.571914 -0.007052 0.007632 -0.000160 10 H -0.005064 0.007632 -0.007052 0.588969 -0.041458 0.007379 11 H -0.005064 -0.007052 0.007632 -0.041458 0.588969 -0.007956 12 H -0.000277 0.003806 -0.000160 0.007379 -0.007956 0.565913 13 H -0.000277 -0.000160 0.003806 -0.007956 0.007379 -0.042623 14 O -0.000009 -0.000035 -0.000035 -0.000067 -0.000067 0.001446 15 H 0.000000 0.000000 0.000000 0.000002 0.000002 0.000039 16 H -0.000000 0.000000 0.000000 0.000008 -0.000038 0.000014 17 H -0.000000 0.000000 0.000000 -0.000038 0.000008 -0.000048 13 14 15 16 17 1 C 0.003526 0.019809 0.469283 0.384906 0.384906 2 C 0.003756 0.382597 -0.087899 -0.017858 -0.017858 3 O -0.038939 -0.072862 0.007164 0.000468 0.000468 4 C 0.428017 -0.044794 -0.003126 0.000655 0.000655 5 C -0.040950 0.008706 0.000092 0.000438 0.000438 6 C -0.010781 0.008221 0.000008 -0.000296 -0.000296 7 H -0.000277 -0.000009 0.000000 -0.000000 -0.000000 8 H -0.000160 -0.000035 0.000000 0.000000 0.000000 9 H 0.003806 -0.000035 0.000000 0.000000 0.000000 10 H -0.007956 -0.000067 0.000002 0.000008 -0.000038 11 H 0.007379 -0.000067 0.000002 -0.000038 0.000008 12 H -0.042623 0.001446 0.000039 0.000014 -0.000048 13 H 0.565913 0.001446 0.000039 -0.000048 0.000014 14 O 0.001446 8.149190 0.000720 0.000464 0.000464 15 H 0.000039 0.000720 0.516891 -0.025194 -0.025194 16 H -0.000048 0.000464 -0.025194 0.543020 -0.026861 17 H 0.000014 0.000464 -0.025194 -0.026861 0.543020 Mulliken charges: 1 1 C -0.529850 2 C 0.671508 3 O -0.399563 4 C -0.032917 5 C -0.054906 6 C -0.449530 7 H 0.121077 8 H 0.117334 9 H 0.117334 10 H 0.105609 11 H 0.105609 12 H 0.127837 13 H 0.127837 14 O -0.455196 15 H 0.147174 16 H 0.140322 17 H 0.140322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102032 2 C 0.671508 3 O -0.399563 4 C 0.222756 5 C 0.156312 6 C -0.093786 14 O -0.455196 APT charges: 1 1 C -0.079737 2 C 1.198263 3 O -0.926756 4 C 0.514245 5 C 0.094554 6 C 0.074515 7 H -0.023637 8 H -0.019540 9 H -0.019540 10 H -0.031240 11 H -0.031240 12 H -0.036975 13 H -0.036975 14 O -0.741359 15 H 0.018243 16 H 0.023590 17 H 0.023590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014314 2 C 1.198263 3 O -0.926756 4 C 0.440295 5 C 0.032074 6 C 0.011798 14 O -0.741359 Electronic spatial extent (au): = 1149.9604 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0601 Y= -0.7413 Z= 0.0000 Tot= 2.1894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8934 YY= -39.5970 ZZ= -42.5300 XY= -4.7718 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2199 YY= 4.0765 ZZ= 1.1435 XY= -4.7718 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7339 YYY= -13.0876 ZZZ= -0.0000 XYY= 9.9261 XXY= -6.8476 XXZ= 0.0000 XZZ= 2.6181 YZZ= -1.6850 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.9350 YYYY= -670.7140 ZZZZ= -70.2133 XXXY= 251.2039 XXXZ= -0.0000 YYYX= 259.5611 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -237.9064 XXZZ= -147.3215 YYZZ= -118.6643 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 89.5994 N-N= 3.082912412025D+02 E-N=-1.427496081994D+03 KE= 3.457205496903D+02 Symmetry A' KE= 3.292564483748D+02 Symmetry A" KE= 1.646410131552D+01 Exact polarizability: 76.479 -8.966 76.153 0.000 -0.000 54.804 Approx polarizability: 99.627 3.784 95.987 -0.000 0.000 80.811 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 --- -1.2358 -0.0006 0.0007 0.0010 2.9126 5.4044 Low frequencies --- 44.5021 57.4392 83.1558 Diagonal vibrational polarizability: 15.5180794 7.4935924 14.3667452 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 -- 44.5015 57.4380 83.1558 Red. masses -- 1.0671 3.0347 1.9568 Frc consts -- 0.0012 0.0059 0.0080 IR Inten -- 0.4014 0.1474 0.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 -0.09 -0.00 -0.00 0.15 2 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.02 4 6 -0.00 -0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.05 5 6 -0.00 -0.00 0.05 -0.00 0.00 -0.08 0.00 -0.00 -0.15 6 6 0.00 0.00 -0.02 -0.00 0.00 -0.12 -0.00 -0.00 0.16 7 1 0.00 0.00 0.06 -0.00 -0.00 -0.37 -0.00 -0.00 0.04 8 1 0.06 0.06 -0.08 -0.20 -0.04 -0.01 -0.11 -0.23 0.35 9 1 -0.06 -0.06 -0.08 0.20 0.04 -0.01 0.11 0.23 0.35 10 1 -0.06 -0.06 0.12 0.19 0.04 -0.19 0.06 0.20 -0.29 11 1 0.06 0.06 0.12 -0.19 -0.04 -0.19 -0.06 -0.20 -0.29 12 1 0.06 0.05 -0.09 -0.19 -0.06 0.37 -0.06 -0.01 -0.02 13 1 -0.06 -0.05 -0.09 0.19 0.06 0.37 0.06 0.01 -0.02 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.15 0.00 -0.00 -0.10 15 1 0.00 0.00 0.48 0.00 0.00 0.02 -0.00 -0.00 0.40 16 1 -0.46 -0.13 -0.33 -0.12 -0.09 -0.20 -0.22 0.04 0.05 17 1 0.46 0.13 -0.33 0.12 0.09 -0.20 0.22 -0.04 0.05 4 5 6 A' A" A" Frequencies -- 135.5160 194.4365 231.3358 Red. masses -- 3.5829 2.8255 1.1020 Frc consts -- 0.0388 0.0629 0.0347 IR Inten -- 2.7778 4.8778 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.00 -0.00 -0.00 -0.13 0.00 -0.00 -0.00 2 6 -0.05 -0.00 0.00 0.00 -0.00 0.09 -0.00 -0.00 0.01 3 8 -0.08 -0.15 0.00 0.00 0.00 0.25 -0.00 -0.00 0.02 4 6 -0.08 -0.15 -0.00 0.00 0.00 -0.20 0.00 -0.00 0.03 5 6 -0.06 0.01 -0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 6 6 0.22 0.11 0.00 -0.00 -0.00 0.06 -0.00 0.00 0.02 7 1 0.23 0.35 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.60 8 1 0.34 0.03 -0.00 0.00 -0.11 0.12 0.47 0.09 -0.22 9 1 0.34 0.03 0.00 -0.00 0.11 0.12 -0.47 -0.09 -0.22 10 1 -0.15 0.08 -0.00 -0.08 0.05 -0.09 0.04 0.07 -0.14 11 1 -0.15 0.08 0.00 0.08 -0.05 -0.09 -0.04 -0.07 -0.14 12 1 -0.06 -0.16 -0.01 0.07 0.32 -0.41 -0.09 -0.04 0.09 13 1 -0.06 -0.16 0.01 -0.07 -0.32 -0.41 0.09 0.04 0.09 14 8 -0.17 0.12 -0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.00 15 1 0.22 0.23 -0.00 -0.00 -0.00 -0.33 0.00 0.00 -0.00 16 1 0.27 -0.04 0.00 0.15 -0.13 -0.12 0.00 -0.00 -0.00 17 1 0.27 -0.04 -0.00 -0.15 0.13 -0.12 -0.00 0.00 -0.00 7 8 9 A' A' A' Frequencies -- 311.5663 336.5933 481.4193 Red. masses -- 2.8004 4.6544 3.2135 Frc consts -- 0.1602 0.3107 0.4388 IR Inten -- 3.5013 8.2662 1.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.00 0.15 -0.06 -0.00 0.11 0.03 -0.00 2 6 0.06 0.09 0.00 0.11 -0.04 -0.00 -0.15 -0.02 0.00 3 8 0.06 0.05 0.00 0.07 -0.00 -0.00 -0.08 0.18 0.00 4 6 -0.12 -0.05 0.00 -0.21 -0.02 -0.00 -0.04 0.18 -0.00 5 6 -0.11 -0.16 -0.00 -0.27 0.09 0.00 -0.01 -0.10 -0.00 6 6 0.18 -0.07 -0.00 -0.12 0.19 -0.00 0.11 -0.12 -0.00 7 1 0.19 0.24 0.00 -0.11 0.30 -0.00 0.12 0.10 0.00 8 1 0.34 -0.17 -0.00 -0.06 0.15 0.00 0.22 -0.18 -0.01 9 1 0.34 -0.17 0.00 -0.06 0.15 -0.00 0.22 -0.18 0.01 10 1 -0.14 -0.12 -0.01 -0.35 0.15 -0.00 0.06 -0.14 -0.01 11 1 -0.14 -0.12 0.01 -0.35 0.15 0.00 0.06 -0.14 0.01 12 1 -0.20 0.03 -0.00 -0.25 0.02 -0.00 -0.09 0.22 0.01 13 1 -0.20 0.03 0.00 -0.25 0.02 0.00 -0.09 0.22 -0.01 14 8 0.10 0.05 0.00 0.23 -0.17 0.00 -0.01 -0.17 -0.00 15 1 -0.22 -0.20 -0.00 0.17 0.04 0.00 0.19 0.45 -0.00 16 1 -0.29 0.17 -0.00 0.20 -0.10 0.00 0.31 -0.15 0.01 17 1 -0.29 0.17 0.00 0.20 -0.10 -0.00 0.31 -0.15 -0.01 10 11 12 A" A' A" Frequencies -- 611.2325 639.7821 764.3180 Red. masses -- 2.6340 4.6560 1.0786 Frc consts -- 0.5798 1.1229 0.3712 IR Inten -- 4.7199 5.3268 1.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.06 0.38 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.33 -0.09 0.09 0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 -0.11 -0.15 -0.12 -0.00 0.00 0.00 -0.01 4 6 -0.00 0.00 -0.01 0.02 -0.17 -0.00 0.00 -0.00 0.03 5 6 -0.00 -0.00 0.01 0.09 0.03 0.00 -0.00 -0.00 0.07 6 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.02 7 1 -0.00 0.00 -0.01 -0.01 -0.19 -0.00 0.00 0.00 -0.11 8 1 -0.01 0.01 -0.00 -0.09 0.05 0.01 -0.04 0.26 -0.13 9 1 0.01 -0.01 -0.00 -0.09 0.05 -0.01 0.04 -0.26 -0.13 10 1 -0.01 -0.00 0.01 0.05 0.04 0.01 0.27 0.37 -0.28 11 1 0.01 0.00 0.01 0.05 0.04 -0.01 -0.27 -0.37 -0.28 12 1 -0.02 -0.10 0.06 0.10 -0.23 -0.00 0.29 0.10 -0.17 13 1 0.02 0.10 0.06 0.10 -0.23 0.00 -0.29 -0.10 -0.17 14 8 -0.00 0.00 -0.12 0.17 -0.18 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.32 -0.03 0.54 -0.00 0.00 0.00 -0.01 16 1 0.13 -0.56 -0.20 -0.01 0.33 -0.00 0.00 -0.01 -0.00 17 1 -0.13 0.56 -0.20 -0.01 0.33 0.00 -0.00 0.01 -0.00 13 14 15 A' A" A' Frequencies -- 894.7982 897.3552 919.7571 Red. masses -- 3.5387 1.1481 2.1400 Frc consts -- 1.6694 0.5447 1.0666 IR Inten -- 3.1138 1.1138 18.5732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.00 0.00 -0.00 0.06 0.00 -0.00 2 6 -0.05 -0.10 0.00 -0.00 -0.00 -0.00 0.05 0.01 0.00 3 8 0.22 0.03 -0.00 0.00 -0.00 0.02 -0.14 -0.13 -0.00 4 6 0.18 -0.05 0.00 0.00 0.00 -0.09 0.06 0.16 0.00 5 6 -0.11 -0.13 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 -0.00 6 6 -0.13 0.13 -0.00 -0.00 0.00 0.06 -0.09 0.00 -0.00 7 1 -0.11 0.66 0.00 -0.00 0.00 -0.20 -0.06 0.60 0.00 8 1 0.16 -0.01 -0.03 -0.10 0.38 -0.13 0.26 -0.16 -0.04 9 1 0.16 -0.01 0.03 0.10 -0.38 -0.13 0.26 -0.16 0.04 10 1 -0.03 -0.19 0.00 -0.28 0.24 -0.01 0.18 -0.18 -0.00 11 1 -0.03 -0.19 -0.00 0.28 -0.24 -0.01 0.18 -0.18 0.00 12 1 0.19 -0.04 -0.01 -0.35 -0.15 0.16 0.16 0.04 0.02 13 1 0.19 -0.04 0.01 0.35 0.15 0.16 0.16 0.04 -0.02 14 8 -0.13 -0.07 -0.00 -0.00 -0.00 0.00 0.06 0.02 -0.00 15 1 -0.02 0.35 -0.00 -0.00 0.00 0.01 -0.00 -0.33 0.00 16 1 0.02 0.10 0.01 -0.00 0.02 0.01 -0.13 0.13 -0.03 17 1 0.02 0.10 -0.01 0.00 -0.02 0.01 -0.13 0.13 0.03 16 17 18 A' A' A' Frequencies -- 985.7578 1041.2437 1057.5751 Red. masses -- 2.5837 2.5399 2.9366 Frc consts -- 1.4792 1.6225 1.9352 IR Inten -- 6.4954 5.5068 137.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.00 -0.08 -0.01 -0.00 0.16 0.00 0.00 2 6 0.04 -0.14 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 3 8 0.10 -0.08 -0.00 0.05 -0.05 -0.00 -0.10 0.22 0.00 4 6 -0.07 0.15 0.00 0.09 0.02 -0.00 0.12 -0.20 0.00 5 6 -0.02 0.07 0.00 -0.14 0.23 0.00 -0.07 0.06 -0.00 6 6 0.07 -0.07 -0.00 -0.00 -0.21 -0.00 -0.02 -0.06 0.00 7 1 0.06 -0.33 0.00 0.01 0.07 0.00 -0.01 0.07 0.00 8 1 -0.08 -0.01 0.02 0.20 -0.32 -0.02 0.06 -0.09 -0.01 9 1 -0.08 -0.01 -0.02 0.20 -0.32 0.02 0.06 -0.09 0.01 10 1 -0.09 0.14 -0.01 -0.23 0.28 0.01 -0.17 0.10 0.01 11 1 -0.09 0.14 0.01 -0.23 0.28 -0.01 -0.17 0.10 -0.01 12 1 -0.13 0.17 0.01 0.23 -0.07 -0.01 0.14 -0.13 -0.03 13 1 -0.13 0.17 -0.01 0.23 -0.07 0.01 0.14 -0.13 0.03 14 8 -0.11 -0.08 -0.00 0.02 0.02 -0.00 -0.03 -0.04 0.00 15 1 -0.01 -0.35 0.00 -0.02 0.34 0.00 0.04 -0.64 -0.00 16 1 -0.27 0.41 -0.05 0.14 -0.15 0.04 -0.25 0.25 -0.08 17 1 -0.27 0.41 0.05 0.14 -0.15 -0.04 -0.25 0.25 0.08 19 20 21 A" A' A" Frequencies -- 1069.6703 1148.4150 1184.7459 Red. masses -- 1.7992 2.2887 1.6140 Frc consts -- 1.2129 1.7784 1.3348 IR Inten -- 5.8468 0.8810 1.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.17 -0.00 -0.01 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.20 -0.02 0.03 -0.00 -0.00 -0.00 0.01 3 8 -0.00 0.00 -0.03 -0.06 -0.04 -0.00 0.00 0.00 -0.05 4 6 0.00 -0.00 -0.00 0.18 0.10 0.00 -0.00 -0.00 0.15 5 6 -0.00 0.00 0.00 -0.17 -0.14 -0.00 0.00 0.00 -0.14 6 6 -0.00 -0.00 -0.00 0.11 0.06 0.00 -0.00 -0.00 0.09 7 1 -0.00 -0.00 0.01 0.08 -0.45 -0.00 -0.00 0.00 -0.18 8 1 0.00 -0.01 0.00 -0.30 0.20 0.07 -0.04 0.31 -0.08 9 1 -0.00 0.01 0.00 -0.30 0.20 -0.07 0.04 -0.31 -0.08 10 1 0.02 0.00 -0.00 -0.38 0.04 -0.02 -0.25 -0.20 0.09 11 1 -0.02 -0.00 -0.00 -0.38 0.04 0.02 0.25 0.20 0.09 12 1 0.01 -0.02 -0.00 0.23 0.04 0.00 0.04 0.48 -0.13 13 1 -0.01 0.02 -0.00 0.23 0.04 -0.00 -0.04 -0.48 -0.13 14 8 -0.00 -0.00 -0.04 0.04 0.02 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.36 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.03 0.61 0.16 0.01 -0.03 -0.00 -0.00 0.01 0.00 17 1 0.03 -0.61 0.16 0.01 -0.03 0.00 0.00 -0.01 0.00 22 23 24 A' A" A" Frequencies -- 1260.1999 1271.8408 1319.7125 Red. masses -- 3.7975 1.2036 1.0821 Frc consts -- 3.5533 1.1471 1.1104 IR Inten -- 437.1145 0.6573 0.1388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.33 -0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 8 -0.17 0.07 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.01 4 6 0.06 -0.04 -0.00 0.00 -0.00 0.04 0.00 -0.00 -0.06 5 6 0.00 -0.01 -0.00 -0.00 0.00 0.08 0.00 -0.00 0.04 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.04 7 1 0.00 0.02 -0.00 0.00 -0.00 0.17 -0.00 0.00 -0.04 8 1 -0.02 0.03 -0.01 0.01 -0.24 0.06 -0.02 0.12 -0.02 9 1 -0.02 0.03 0.01 -0.01 0.24 0.06 0.02 -0.12 -0.02 10 1 -0.04 0.00 0.01 -0.16 0.32 -0.04 0.48 -0.26 -0.02 11 1 -0.04 0.00 -0.01 0.16 -0.32 -0.04 -0.48 0.26 -0.02 12 1 -0.21 0.24 -0.00 -0.32 0.43 -0.03 -0.37 0.21 0.01 13 1 -0.21 0.24 0.00 0.32 -0.43 -0.03 0.37 -0.21 0.01 14 8 -0.03 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 0.63 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.16 0.13 0.17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.16 0.13 -0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 25 26 27 A' A' A' Frequencies -- 1338.6443 1397.7044 1416.3687 Red. masses -- 1.3712 1.3001 1.3277 Frc consts -- 1.4477 1.4965 1.5693 IR Inten -- 0.7830 37.7395 13.1672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.03 -0.14 0.00 0.01 -0.04 0.00 2 6 -0.03 0.03 0.00 -0.03 0.02 -0.00 -0.03 0.03 0.00 3 8 -0.01 -0.03 0.00 0.01 0.01 -0.00 0.01 -0.02 -0.00 4 6 0.06 -0.00 0.00 -0.04 0.02 0.00 0.05 -0.03 -0.00 5 6 0.13 -0.07 -0.00 0.04 -0.03 -0.00 -0.05 0.05 -0.00 6 6 -0.06 -0.02 -0.00 -0.02 0.01 0.00 0.06 -0.12 -0.00 7 1 -0.05 0.23 0.00 -0.02 -0.01 -0.00 0.07 0.49 0.00 8 1 0.10 0.02 -0.08 0.05 -0.02 -0.01 -0.30 0.38 -0.14 9 1 0.10 0.02 0.08 0.05 -0.02 0.01 -0.30 0.38 0.14 10 1 -0.41 0.36 -0.01 -0.10 0.10 -0.01 0.13 -0.11 0.02 11 1 -0.41 0.36 0.01 -0.10 0.10 0.01 0.13 -0.11 -0.02 12 1 -0.28 0.24 0.04 0.15 -0.11 -0.02 -0.21 0.11 0.05 13 1 -0.28 0.24 -0.04 0.15 -0.11 0.02 -0.21 0.11 -0.05 14 8 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.07 -0.00 0.12 0.46 -0.00 0.03 0.10 -0.00 16 1 -0.00 -0.05 -0.03 -0.15 0.49 0.22 -0.05 0.11 0.04 17 1 -0.00 -0.05 0.03 -0.15 0.49 -0.22 -0.05 0.11 -0.04 28 29 30 A' A' A" Frequencies -- 1425.2815 1472.3230 1478.7463 Red. masses -- 1.4108 1.0521 1.0453 Frc consts -- 1.6886 1.3438 1.3467 IR Inten -- 2.2829 16.0611 8.6955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.05 2 6 0.05 -0.05 0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.02 3 8 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.06 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.02 0.34 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.11 0.27 -0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.11 0.27 0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.15 0.16 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.00 11 1 -0.15 0.16 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.00 12 1 0.39 -0.28 -0.07 -0.01 0.01 0.00 -0.00 0.00 -0.00 13 1 0.39 -0.28 0.07 -0.01 0.01 -0.00 0.00 -0.00 -0.00 14 8 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 -0.04 -0.11 0.00 -0.11 -0.43 0.00 0.00 0.00 0.72 16 1 0.07 -0.12 -0.04 0.46 0.22 0.37 0.42 -0.25 0.05 17 1 0.07 -0.12 0.04 0.46 0.22 -0.37 -0.42 0.25 0.05 31 32 33 A' A" A' Frequencies -- 1495.5656 1501.7858 1505.1738 Red. masses -- 1.0503 1.0384 1.0813 Frc consts -- 1.3841 1.3798 1.4434 IR Inten -- 1.3582 7.8804 0.3349 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 0.00 -0.00 0.00 -0.00 0.01 0.00 3 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 4 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 5 6 -0.02 -0.05 0.00 0.00 -0.00 -0.02 0.04 0.02 0.00 6 6 0.03 0.01 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 7 1 0.02 0.23 -0.00 0.00 0.00 0.70 0.03 0.28 -0.00 8 1 -0.25 -0.22 0.24 -0.46 0.18 0.05 -0.27 -0.22 0.25 9 1 -0.25 -0.22 -0.24 0.46 -0.18 0.05 -0.27 -0.22 -0.25 10 1 0.23 0.34 -0.32 0.01 -0.04 -0.00 -0.13 -0.10 0.14 11 1 0.23 0.34 0.32 -0.01 0.04 -0.00 -0.13 -0.10 -0.14 12 1 -0.08 -0.12 0.10 0.02 -0.01 -0.00 0.21 0.32 -0.29 13 1 -0.08 -0.12 -0.10 -0.02 0.01 -0.00 0.21 0.32 0.29 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 17 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1519.4274 1782.5224 3024.0566 Red. masses -- 1.0911 10.9700 1.0383 Frc consts -- 1.4842 20.5365 5.5943 IR Inten -- 11.1181 282.2441 16.9373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.07 -0.00 0.00 -0.00 -0.00 2 6 -0.01 0.01 0.00 0.49 0.58 0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.01 -0.00 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 4 6 -0.02 -0.05 -0.00 0.00 0.03 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 -0.00 -0.00 -0.02 0.00 0.01 0.02 0.00 6 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 7 1 -0.02 -0.16 0.00 0.00 -0.02 0.00 -0.42 0.00 -0.00 8 1 0.16 0.16 -0.17 0.00 0.00 0.00 0.20 0.29 0.50 9 1 0.16 0.16 0.17 0.00 0.00 -0.00 0.20 0.29 -0.50 10 1 0.24 0.21 -0.26 -0.03 0.01 -0.00 -0.07 -0.09 -0.16 11 1 0.24 0.21 0.26 -0.03 0.01 0.00 -0.07 -0.09 0.16 12 1 0.17 0.35 -0.29 0.09 -0.07 0.04 -0.01 -0.01 -0.02 13 1 0.17 0.35 0.29 0.09 -0.07 -0.04 -0.01 -0.01 0.02 14 8 0.00 -0.00 0.00 -0.33 -0.35 -0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.07 0.27 0.00 -0.00 0.00 0.00 16 1 -0.00 0.01 0.00 -0.07 -0.15 -0.08 0.00 0.00 -0.00 17 1 -0.00 0.01 -0.00 -0.07 -0.15 0.08 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3028.2960 3043.8503 3048.9882 Red. masses -- 1.0569 1.0562 1.0366 Frc consts -- 5.7104 5.7658 5.6778 IR Inten -- 14.8729 32.5744 4.8100 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 0.01 0.05 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 0.01 -0.00 -0.04 -0.05 -0.00 0.00 0.00 -0.00 5 6 -0.04 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.20 -0.00 -0.00 -0.11 0.00 0.00 0.01 -0.00 -0.00 8 1 0.05 0.06 0.11 0.02 0.03 0.04 -0.00 -0.00 -0.00 9 1 0.05 0.06 -0.11 0.02 0.03 -0.04 -0.00 -0.00 0.00 10 1 0.22 0.30 0.53 0.07 0.09 0.16 -0.01 -0.01 -0.01 11 1 0.22 0.30 -0.53 0.07 0.09 -0.16 -0.01 -0.01 0.01 12 1 -0.08 -0.09 -0.18 0.25 0.28 0.55 -0.02 -0.02 -0.05 13 1 -0.08 -0.09 0.18 0.25 0.28 -0.55 -0.02 -0.02 0.05 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.41 -0.06 -0.00 16 1 0.00 0.00 -0.00 -0.02 -0.02 0.05 -0.27 -0.26 0.52 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.05 -0.27 -0.26 -0.52 40 41 42 A" A" A' Frequencies -- 3052.2775 3078.4442 3092.9256 Red. masses -- 1.1031 1.1049 1.1004 Frc consts -- 6.0547 6.1694 6.2022 IR Inten -- 0.4178 3.8772 31.3040 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.03 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 6 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.07 -0.09 -0.02 -0.00 7 1 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.88 -0.03 -0.00 8 1 -0.09 -0.13 -0.21 0.19 0.27 0.45 0.09 0.15 0.27 9 1 0.09 0.13 -0.21 -0.19 -0.27 0.45 0.09 0.15 -0.27 10 1 0.22 0.29 0.48 0.02 0.04 0.06 0.03 0.04 0.07 11 1 -0.22 -0.29 0.48 -0.02 -0.04 0.06 0.03 0.04 -0.07 12 1 -0.10 -0.11 -0.19 -0.17 -0.18 -0.34 0.01 0.01 0.02 13 1 0.10 0.11 -0.19 0.17 0.18 -0.34 0.01 0.01 -0.02 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 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 -- 3093.6351 3106.1843 3152.5778 Red. masses -- 1.1074 1.0998 1.1028 Frc consts -- 6.2444 6.2521 6.4576 IR Inten -- 66.4274 5.3643 6.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 -0.09 -0.01 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 0.11 0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 -0.17 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.13 0.17 0.28 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 -0.17 0.28 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.21 0.22 0.41 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 -0.22 0.41 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.90 -0.15 -0.00 16 1 0.00 0.00 -0.00 -0.30 -0.30 0.56 0.11 0.12 -0.24 17 1 -0.00 -0.00 -0.00 0.30 0.30 0.56 0.11 0.12 0.24 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 -- 231.146345 1562.199410 1748.708112 X 0.767814 0.640672 0.000000 Y -0.640672 0.767814 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37471 0.05544 0.04953 Rotational constants (GHZ): 7.80779 1.15526 1.03204 Zero-point vibrational energy 382787.9 (Joules/Mol) 91.48851 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.03 82.64 119.64 194.98 279.75 (Kelvin) 332.84 448.27 484.28 692.66 879.43 920.50 1099.68 1287.42 1291.09 1323.33 1418.29 1498.12 1521.61 1539.02 1652.31 1704.59 1813.15 1829.90 1898.77 1926.01 2010.98 2037.84 2050.66 2118.34 2127.59 2151.79 2160.73 2165.61 2186.12 2564.65 4350.94 4357.04 4379.42 4386.81 4391.55 4429.19 4450.03 4451.05 4469.11 4535.86 Zero-point correction= 0.145796 (Hartree/Particle) Thermal correction to Energy= 0.154641 Thermal correction to Enthalpy= 0.155585 Thermal correction to Gibbs Free Energy= 0.111182 Sum of electronic and zero-point Energies= -346.990700 Sum of electronic and thermal Energies= -346.981855 Sum of electronic and thermal Enthalpies= -346.980911 Sum of electronic and thermal Free Energies= -347.025314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.039 29.331 93.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.937 Vibrational 95.261 23.370 25.739 Vibration 1 0.595 1.980 5.048 Vibration 2 0.596 1.975 4.543 Vibration 3 0.600 1.961 3.815 Vibration 4 0.613 1.918 2.866 Vibration 5 0.635 1.848 2.185 Vibration 6 0.653 1.793 1.869 Vibration 7 0.700 1.652 1.354 Vibration 8 0.717 1.602 1.228 Vibration 9 0.838 1.291 0.706 Vibration 10 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.724307D-51 -51.140077 -117.754379 Total V=0 0.834587D+16 15.921472 36.660544 Vib (Bot) 0.628229D-64 -64.201882 -147.830296 Vib (Bot) 1 0.464764D+01 0.667233 1.536360 Vib (Bot) 2 0.359627D+01 0.555853 1.279898 Vib (Bot) 3 0.247536D+01 0.393639 0.906387 Vib (Bot) 4 0.150224D+01 0.176739 0.406958 Vib (Bot) 5 0.102766D+01 0.011848 0.027280 Vib (Bot) 6 0.850896D+00 -0.070123 -0.161465 Vib (Bot) 7 0.606357D+00 -0.217272 -0.500286 Vib (Bot) 8 0.552843D+00 -0.257398 -0.592682 Vib (Bot) 9 0.346979D+00 -0.459696 -1.058490 Vib (Bot) 10 0.241466D+00 -0.617144 -1.421026 Vib (V=0) 0.723881D+03 2.859667 6.584627 Vib (V=0) 1 0.517446D+01 0.713865 1.643735 Vib (V=0) 2 0.413086D+01 0.616041 1.418487 Vib (V=0) 3 0.302536D+01 0.480776 1.107029 Vib (V=0) 4 0.208326D+01 0.318744 0.733936 Vib (V=0) 5 0.164284D+01 0.215594 0.496425 Vib (V=0) 6 0.148693D+01 0.172290 0.396711 Vib (V=0) 7 0.128592D+01 0.109214 0.251474 Vib (V=0) 8 0.124541D+01 0.095312 0.219464 Vib (V=0) 9 0.110860D+01 0.044775 0.103099 Vib (V=0) 10 0.105525D+01 0.023357 0.053781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405311D+08 7.607789 17.517581 Rotational 0.284457D+06 5.454016 12.558336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021397 0.000000000 -0.000015143 2 6 -0.000042363 -0.000000000 0.000048695 3 8 0.000012950 -0.000000000 0.000001608 4 6 -0.000063705 -0.000000000 0.000008155 5 6 0.000054943 -0.000000000 0.000018050 6 6 0.000006000 0.000000000 -0.000027333 7 1 -0.000004823 -0.000000000 0.000003191 8 1 -0.000003328 0.000001498 0.000015085 9 1 -0.000003328 -0.000001498 0.000015085 10 1 -0.000014993 -0.000004498 -0.000006454 11 1 -0.000014993 0.000004498 -0.000006454 12 1 0.000009582 -0.000006650 -0.000012256 13 1 0.000009582 0.000006650 -0.000012256 14 8 0.000042667 0.000000000 -0.000014117 15 1 -0.000001558 -0.000000000 0.000005647 16 1 -0.000004016 -0.000005052 -0.000010750 17 1 -0.000004016 0.000005052 -0.000010750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063705 RMS 0.000018421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043690 RMS 0.000011868 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 --- 0.00014 0.00197 0.00229 0.00285 0.02105 Eigenvalues --- 0.03527 0.03890 0.04536 0.04562 0.04651 Eigenvalues --- 0.04771 0.05555 0.05559 0.06090 0.06811 Eigenvalues --- 0.09465 0.10288 0.12138 0.12345 0.13158 Eigenvalues --- 0.13395 0.13688 0.13959 0.16019 0.17765 Eigenvalues --- 0.20541 0.23054 0.23909 0.24980 0.28505 Eigenvalues --- 0.29838 0.32221 0.32512 0.32837 0.33037 Eigenvalues --- 0.33227 0.33562 0.33618 0.33992 0.34196 Eigenvalues --- 0.34300 0.35085 0.35764 0.43447 0.85460 Angle between quadratic step and forces= 42.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016268 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.70D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84686 0.00003 0.00000 0.00010 0.00010 2.84696 R2 2.05407 -0.00000 0.00000 0.00001 0.00001 2.05408 R3 2.06282 -0.00000 0.00000 -0.00001 -0.00001 2.06281 R4 2.06282 -0.00000 0.00000 -0.00001 -0.00001 2.06281 R5 2.55051 -0.00001 0.00000 -0.00001 -0.00001 2.55050 R6 2.27906 -0.00004 0.00000 -0.00005 -0.00005 2.27901 R7 2.73400 -0.00001 0.00000 0.00003 0.00003 2.73404 R8 2.86571 0.00002 0.00000 0.00013 0.00013 2.86585 R9 2.06404 -0.00001 0.00000 -0.00005 -0.00005 2.06398 R10 2.06404 -0.00001 0.00000 -0.00005 -0.00005 2.06398 R11 2.89102 0.00000 0.00000 -0.00004 -0.00004 2.89098 R12 2.06691 -0.00000 0.00000 -0.00001 -0.00001 2.06690 R13 2.06691 -0.00000 0.00000 -0.00001 -0.00001 2.06690 R14 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R15 2.06579 0.00001 0.00000 0.00003 0.00003 2.06582 R16 2.06579 0.00001 0.00000 0.00003 0.00003 2.06582 A1 1.91071 -0.00002 0.00000 -0.00016 -0.00016 1.91055 A2 1.91951 0.00002 0.00000 0.00014 0.00014 1.91965 A3 1.91951 0.00002 0.00000 0.00014 0.00014 1.91965 A4 1.91962 -0.00000 0.00000 -0.00005 -0.00005 1.91957 A5 1.91962 -0.00000 0.00000 -0.00005 -0.00005 1.91957 A6 1.87464 -0.00001 0.00000 -0.00000 -0.00000 1.87464 A7 1.93907 0.00002 0.00000 0.00009 0.00009 1.93916 A8 2.18732 0.00000 0.00000 -0.00005 -0.00005 2.18727 A9 2.15679 -0.00002 0.00000 -0.00004 -0.00004 2.15675 A10 2.02895 -0.00004 0.00000 -0.00015 -0.00015 2.02880 A11 1.88471 -0.00002 0.00000 -0.00015 -0.00015 1.88456 A12 1.89737 0.00000 0.00000 -0.00003 -0.00003 1.89733 A13 1.89737 0.00000 0.00000 -0.00003 -0.00003 1.89733 A14 1.95198 0.00000 0.00000 0.00004 0.00004 1.95202 A15 1.95198 0.00000 0.00000 0.00004 0.00004 1.95202 A16 1.87925 0.00000 0.00000 0.00013 0.00013 1.87938 A17 1.94990 0.00002 0.00000 0.00010 0.00010 1.95000 A18 1.90289 -0.00001 0.00000 -0.00018 -0.00018 1.90271 A19 1.90289 -0.00001 0.00000 -0.00018 -0.00018 1.90271 A20 1.92176 0.00000 0.00000 0.00008 0.00008 1.92184 A21 1.92176 0.00000 0.00000 0.00008 0.00008 1.92184 A22 1.86241 0.00001 0.00000 0.00010 0.00010 1.86251 A23 1.93495 0.00000 0.00000 0.00002 0.00002 1.93497 A24 1.94462 0.00001 0.00000 0.00010 0.00010 1.94473 A25 1.94462 0.00001 0.00000 0.00010 0.00010 1.94473 A26 1.87868 -0.00001 0.00000 -0.00006 -0.00006 1.87862 A27 1.87868 -0.00001 0.00000 -0.00006 -0.00006 1.87862 A28 1.87929 -0.00001 0.00000 -0.00011 -0.00011 1.87918 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03057 -0.00000 0.00000 -0.00008 -0.00008 -1.03065 D4 2.11102 -0.00000 0.00000 -0.00008 -0.00008 2.11094 D5 1.03057 0.00000 0.00000 0.00008 0.00008 1.03065 D6 -2.11102 0.00000 0.00000 0.00008 0.00008 -2.11094 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.02053 -0.00000 0.00000 -0.00006 -0.00006 -1.02059 D11 1.02053 0.00000 0.00000 0.00006 0.00006 1.02059 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01355 0.00000 0.00000 0.00004 0.00004 -1.01350 D14 1.01355 -0.00000 0.00000 -0.00004 -0.00004 1.01350 D15 1.05472 0.00001 0.00000 0.00011 0.00011 1.05484 D16 -3.10042 0.00001 0.00000 0.00016 0.00016 -3.10026 D17 -1.07332 0.00000 0.00000 0.00007 0.00007 -1.07325 D18 -1.05472 -0.00001 0.00000 -0.00011 -0.00011 -1.05484 D19 1.07332 -0.00000 0.00000 -0.00007 -0.00007 1.07325 D20 3.10042 -0.00001 0.00000 -0.00016 -0.00016 3.10026 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04964 -0.00000 0.00000 0.00000 0.00000 -1.04964 D23 1.04964 0.00000 0.00000 -0.00000 -0.00000 1.04964 D24 1.02444 0.00001 0.00000 0.00011 0.00011 1.02455 D25 3.11640 0.00001 0.00000 0.00011 0.00011 3.11651 D26 -1.06751 0.00001 0.00000 0.00011 0.00011 -1.06740 D27 -1.02444 -0.00001 0.00000 -0.00011 -0.00011 -1.02455 D28 1.06751 -0.00001 0.00000 -0.00011 -0.00011 1.06740 D29 -3.11640 -0.00001 0.00000 -0.00011 -0.00011 -3.11651 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.727182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,15) 1.087 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3497 -DE/DX = 0.0 ! ! R6 R(2,14) 1.206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4468 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5165 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0922 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0938 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0938 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.4759 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.9799 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9799 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.9863 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.9863 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4091 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1006 -DE/DX = 0.0 ! ! A8 A(1,2,14) 125.3243 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.5751 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.25 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.9857 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.7112 -DE/DX = 0.0 ! ! A13 A(3,4,13) 108.7112 -DE/DX = 0.0 ! ! A14 A(5,4,12) 111.84 -DE/DX = 0.0 ! ! A15 A(5,4,13) 111.84 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.673 -DE/DX = 0.0 ! ! A17 A(4,5,6) 111.7209 -DE/DX = 0.0 ! ! A18 A(4,5,10) 109.0276 -DE/DX = 0.0 ! ! A19 A(4,5,11) 109.0276 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.1088 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.1088 -DE/DX = 0.0 ! ! A22 A(10,5,11) 106.7084 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.8647 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.4186 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.4186 -DE/DX = 0.0 ! ! A26 A(7,6,8) 107.6404 -DE/DX = 0.0 ! ! A27 A(7,6,9) 107.6404 -DE/DX = 0.0 ! ! A28 A(8,6,9) 107.6754 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.0472 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.9528 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.0472 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.9528 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -58.4722 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 58.4722 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) -58.072 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 58.072 -DE/DX = 0.0 ! ! D15 D(12,4,5,6) 60.4311 -DE/DX = 0.0 ! ! D16 D(12,4,5,10) -177.6409 -DE/DX = 0.0 ! ! D17 D(12,4,5,11) -61.497 -DE/DX = 0.0 ! ! D18 D(13,4,5,6) -60.4311 -DE/DX = 0.0 ! ! D19 D(13,4,5,10) 61.497 -DE/DX = 0.0 ! ! D20 D(13,4,5,11) 177.6409 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.1398 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.1398 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 58.6963 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) 178.5564 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -61.1639 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -58.6963 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 61.1639 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) -178.5564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.861368D+00 0.218938D+01 0.730298D+01 x 0.858213D+00 0.218136D+01 0.727624D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.736528D-01 -0.187207D+00 -0.624455D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.691452D+02 0.102463D+02 0.114005D+02 aniso 0.265329D+02 0.393176D+01 0.437468D+01 xx 0.720055D+02 0.106701D+02 0.118721D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548039D+02 0.812111D+01 0.903595D+01 zx 0.786318D+01 0.116520D+01 0.129646D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.806263D+02 0.119476D+02 0.132935D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.37044347 0.00000001 0.21609672 6 -3.17327031 -0.00000000 -0.28265269 8 -4.49414147 -0.00000001 1.89917891 6 -7.21798647 -0.00000002 1.66372225 6 -8.33431477 -0.00000003 4.30306551 6 -11.22469653 -0.00000004 4.24224861 1 -11.99970527 -0.00000004 6.15372984 1 -11.95877134 1.66781608 3.26909618 1 -11.95877133 -1.66781617 3.26909618 1 -7.64507541 -1.65836681 5.32624171 1 -7.64507543 1.65836677 5.32624171 1 -7.78962499 1.66637255 0.58823072 1 -7.78962497 -1.66637260 0.58823072 8 -4.14488493 -0.00000001 -2.34422877 1 0.64308005 0.00000002 -1.57051363 1 0.14881175 1.66258160 1.32127478 1 0.14881177 -1.66258157 1.32127478 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.861368D+00 0.218938D+01 0.730298D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.861368D+00 0.218938D+01 0.730298D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.691452D+02 0.102463D+02 0.114005D+02 aniso 0.265329D+02 0.393176D+01 0.437468D+01 xx 0.819031D+02 0.121368D+02 0.135040D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548039D+02 0.812111D+01 0.903595D+01 zx -0.701375D+01 -0.103933D+01 -0.115641D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.707287D+02 0.104809D+02 0.116616D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H10O2\ESSELMAN\15-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C5H10O2 propyl acetate\\0,1\C,0.1306965666,0.0000000063, 0.1855343025\C,-0.005440661,0.,1.6858618675\O,1.2046734667,-0.00000000 23,2.2835528048\C,1.2037806993,-0.0000000083,3.7303245165\C,2.64585767 81,-0.0000000101,4.1994708537\C,2.7445773242,-0.0000000165,5.726145121 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OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 16 minutes 53.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.4 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 15 17:09:09 2025.