Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198985/Gau-1556361.inp" -scrdir="/scratch/webmo-1704971/198985/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1556362. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C6H12O2 n-butyl acetate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 7 A9 8 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.5 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.275 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 180. D4 180. D5 -180. D6 -60. D7 60. D8 0. D9 -60. D10 60. D11 -60. D12 60. D13 120. D14 -120. D15 180. D16 -60. D17 60. 15 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(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.09 estimate D2E/DX2 ! ! R10 R(3,15) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,12) 1.09 estimate D2E/DX2 ! ! R13 R(4,13) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.5 estimate D2E/DX2 ! ! R15 R(6,7) 1.54 estimate D2E/DX2 ! ! R16 R(6,11) 1.275 estimate D2E/DX2 ! ! R17 R(7,8) 1.09 estimate D2E/DX2 ! ! R18 R(7,9) 1.09 estimate D2E/DX2 ! ! R19 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,15) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A26 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A27 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A28 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A29 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A30 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A31 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A32 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A33 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A34 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -60.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 60.0 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(14,3,4,12) 180.0 estimate D2E/DX2 ! ! D24 D(14,3,4,13) -60.0 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(15,3,4,12) 60.0 estimate D2E/DX2 ! ! D27 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(12,4,5,6) 60.0 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D31 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(4,5,6,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D34 D(5,6,7,9) -60.0 estimate D2E/DX2 ! ! D35 D(5,6,7,10) 60.0 estimate D2E/DX2 ! ! D36 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(11,6,7,9) 120.0 estimate D2E/DX2 ! ! D38 D(11,6,7,10) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.866139 0.000000 4.093333 6 6 0 3.140234 0.000000 5.568078 7 6 0 4.592159 0.000000 6.081412 8 1 0 4.592159 0.000000 7.171412 9 1 0 5.105990 -0.889981 5.718078 10 1 0 5.105990 0.889981 5.718078 11 8 0 2.171132 0.000000 6.396611 12 1 0 0.938095 0.889981 3.956667 13 1 0 0.938095 -0.889981 3.956667 14 1 0 1.965757 -0.889981 1.690000 15 1 0 1.965757 0.889981 1.690000 16 1 0 -0.513831 0.889981 1.903333 17 1 0 -0.513831 -0.889981 1.903333 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 4.997012 3.838524 2.482257 1.500000 0.000000 6 C 6.392540 5.107493 3.899207 2.598076 1.500000 7 C 7.620466 6.458510 5.107493 4.006445 2.632793 8 H 8.515696 7.266411 6.004647 4.760642 3.528982 9 H 7.717488 6.657292 5.251153 4.319583 2.906681 10 H 7.717488 6.657292 5.251153 4.319583 2.906681 11 O 6.755032 5.319820 4.402422 2.894067 2.405852 12 H 4.162607 2.740870 2.163046 1.090000 2.127933 13 H 4.162607 2.740870 2.163046 1.090000 2.127933 14 H 2.740870 2.163046 1.090000 2.163046 2.716389 15 H 2.740870 2.163046 1.090000 2.163046 2.716389 16 H 2.163046 1.090000 2.163046 2.740870 4.124605 17 H 2.163046 1.090000 2.163046 2.740870 4.124605 18 H 1.090000 2.163046 3.462461 4.669429 5.918071 19 H 1.090000 2.163046 2.740870 4.162607 5.117353 20 H 1.090000 2.163046 2.740870 4.162607 5.117353 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 O 1.275000 2.441460 2.541985 3.140998 3.140998 12 H 2.870214 4.319583 4.947609 4.862323 4.524812 13 H 2.870214 4.319583 4.947609 4.524812 4.862323 14 H 4.148609 5.193703 6.142958 5.107493 5.408766 15 H 4.148609 5.193703 6.142958 5.408766 5.107493 16 H 5.251153 6.657292 7.390254 7.021605 6.792251 17 H 5.251153 6.657292 7.390254 6.792251 7.021605 18 H 7.249344 8.550855 9.399722 8.683163 8.683163 19 H 6.547648 7.678513 8.613780 7.825584 7.620466 20 H 6.547648 7.678513 8.613780 7.620466 7.825584 11 12 13 14 15 11 O 0.000000 12 H 2.875026 0.000000 13 H 2.875026 1.779963 0.000000 14 H 4.794417 3.059760 2.488748 0.000000 15 H 4.794417 2.488748 3.059760 1.779963 0.000000 16 H 5.309486 2.514809 3.080996 3.059760 2.488748 17 H 5.309486 3.080996 2.514809 2.488748 3.059760 18 H 7.478578 4.828941 4.828941 3.737486 3.737486 19 H 7.016806 4.340783 4.691553 3.080996 2.514809 20 H 7.016806 4.691553 4.340783 2.514809 3.080996 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 2.488748 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 2.737381 -3.017865 0.000000 2 6 0 1.285455 -2.504531 0.000000 3 6 0 1.285455 -0.964531 0.000000 4 6 0 -0.166471 -0.451198 0.000000 5 8 0 -0.166471 1.048802 0.000000 6 6 0 -1.465509 1.798802 0.000000 7 6 0 -1.465509 3.338802 0.000000 8 1 0 -2.493171 3.702135 0.000000 9 1 0 -0.951678 3.702135 0.889981 10 1 0 -0.951678 3.702135 -0.889981 11 8 0 -2.569692 1.161302 0.000000 12 1 0 -0.680302 -0.814531 -0.889981 13 1 0 -0.680302 -0.814531 0.889981 14 1 0 1.799286 -0.601198 0.889981 15 1 0 1.799286 -0.601198 -0.889981 16 1 0 0.771624 -2.867865 -0.889981 17 1 0 0.771624 -2.867865 0.889981 18 1 0 2.737381 -4.107865 0.000000 19 1 0 3.251212 -2.654531 -0.889981 20 1 0 3.251212 -2.654531 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0496666 0.6499226 0.6064632 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 363.6159875848 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 9.22D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 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") (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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (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) = -386.430588146 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0059 ********************************************************************** 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') (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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (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 -- -19.16107 -19.12323 -10.32533 -10.22858 -10.19936 Alpha occ. eigenvalues -- -10.17496 -10.17474 -10.16354 -1.04896 -0.98743 Alpha occ. eigenvalues -- -0.80785 -0.76126 -0.72700 -0.64067 -0.59207 Alpha occ. eigenvalues -- -0.56115 -0.49714 -0.48970 -0.46148 -0.45798 Alpha occ. eigenvalues -- -0.44119 -0.43278 -0.42283 -0.40392 -0.38786 Alpha occ. eigenvalues -- -0.36224 -0.35964 -0.34726 -0.34573 -0.33769 Alpha occ. eigenvalues -- -0.29791 -0.27717 Alpha virt. eigenvalues -- -0.02943 0.00054 0.00738 0.02171 0.02816 Alpha virt. eigenvalues -- 0.03004 0.04542 0.05113 0.05369 0.05774 Alpha virt. eigenvalues -- 0.06524 0.06945 0.07411 0.07574 0.09041 Alpha virt. eigenvalues -- 0.09481 0.10278 0.10818 0.12328 0.13218 Alpha virt. eigenvalues -- 0.13634 0.14100 0.14652 0.15543 0.16397 Alpha virt. eigenvalues -- 0.16563 0.17511 0.17993 0.18833 0.19519 Alpha virt. eigenvalues -- 0.19853 0.20348 0.22302 0.22672 0.23064 Alpha virt. eigenvalues -- 0.23588 0.23949 0.24730 0.26490 0.27131 Alpha virt. eigenvalues -- 0.27150 0.27388 0.28609 0.29087 0.29371 Alpha virt. eigenvalues -- 0.30296 0.31521 0.33297 0.35756 0.37813 Alpha virt. eigenvalues -- 0.38156 0.39393 0.40426 0.40872 0.42087 Alpha virt. eigenvalues -- 0.43341 0.44513 0.46276 0.47351 0.48564 Alpha virt. eigenvalues -- 0.49753 0.51806 0.53098 0.53590 0.54470 Alpha virt. eigenvalues -- 0.57863 0.58403 0.59112 0.59402 0.60393 Alpha virt. eigenvalues -- 0.60740 0.62058 0.63095 0.63254 0.63562 Alpha virt. eigenvalues -- 0.66530 0.67338 0.67445 0.70368 0.70891 Alpha virt. eigenvalues -- 0.71802 0.73154 0.73444 0.74599 0.77750 Alpha virt. eigenvalues -- 0.78689 0.78719 0.84743 0.87882 0.89245 Alpha virt. eigenvalues -- 0.89936 0.90206 0.91598 0.93693 0.94976 Alpha virt. eigenvalues -- 0.99075 1.00380 1.00505 1.04394 1.06062 Alpha virt. eigenvalues -- 1.06872 1.09271 1.09367 1.10413 1.11513 Alpha virt. eigenvalues -- 1.11564 1.15897 1.18290 1.19621 1.20122 Alpha virt. eigenvalues -- 1.21470 1.22336 1.24690 1.25774 1.26046 Alpha virt. eigenvalues -- 1.27955 1.31207 1.32885 1.36588 1.39721 Alpha virt. eigenvalues -- 1.40594 1.42789 1.44516 1.45724 1.46640 Alpha virt. eigenvalues -- 1.52093 1.53638 1.54222 1.63076 1.65282 Alpha virt. eigenvalues -- 1.66868 1.68734 1.69686 1.72268 1.72825 Alpha virt. eigenvalues -- 1.76899 1.77052 1.78885 1.85285 1.87913 Alpha virt. eigenvalues -- 1.90266 1.94601 1.95271 2.01509 2.01510 Alpha virt. eigenvalues -- 2.03506 2.11225 2.14356 2.15537 2.17186 Alpha virt. eigenvalues -- 2.18309 2.20727 2.21611 2.22087 2.24138 Alpha virt. eigenvalues -- 2.26836 2.29810 2.31703 2.32948 2.34072 Alpha virt. eigenvalues -- 2.34264 2.35819 2.37224 2.39006 2.42224 Alpha virt. eigenvalues -- 2.43078 2.46844 2.47259 2.48533 2.52372 Alpha virt. eigenvalues -- 2.53715 2.56230 2.62852 2.64158 2.66978 Alpha virt. eigenvalues -- 2.68470 2.68821 2.71516 2.71858 2.81478 Alpha virt. eigenvalues -- 2.81641 2.82664 2.85337 2.90161 2.90215 Alpha virt. eigenvalues -- 2.92299 3.07819 3.12857 3.13618 3.21177 Alpha virt. eigenvalues -- 3.23262 3.23988 3.24385 3.28391 3.29999 Alpha virt. eigenvalues -- 3.31331 3.31774 3.34969 3.36052 3.39233 Alpha virt. eigenvalues -- 3.41568 3.43519 3.45290 3.48140 3.48344 Alpha virt. eigenvalues -- 3.49680 3.50629 3.53287 3.54482 3.57116 Alpha virt. eigenvalues -- 3.58697 3.60254 3.60717 3.61828 3.63849 Alpha virt. eigenvalues -- 3.68658 3.72842 3.80081 3.85639 3.86406 Alpha virt. eigenvalues -- 4.08661 4.18539 4.20138 4.22095 4.24387 Alpha virt. eigenvalues -- 4.24646 4.24656 4.28489 4.32905 4.35429 Alpha virt. eigenvalues -- 4.46501 4.49874 5.00479 5.04879 5.19814 Alpha virt. eigenvalues -- 5.26054 5.56521 5.86305 6.75838 6.84578 Alpha virt. eigenvalues -- 6.93296 6.96565 6.97894 7.07244 7.16223 Alpha virt. eigenvalues -- 7.23351 7.40616 7.46533 23.81058 23.87304 Alpha virt. eigenvalues -- 23.92738 23.97537 23.99294 24.05324 49.93996 Alpha virt. eigenvalues -- 49.98185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273718 0.072795 0.106444 -0.147856 0.001641 -0.001467 2 C 0.072795 5.289344 -0.175126 0.320191 0.021817 -0.013654 3 C 0.106444 -0.175126 6.299360 -0.912768 -0.074668 0.037879 4 C -0.147856 0.320191 -0.912768 6.233846 0.160513 -0.167104 5 O 0.001641 0.021817 -0.074668 0.160513 8.296583 0.238504 6 C -0.001467 -0.013654 0.037879 -0.167104 0.238504 4.923068 7 C 0.001080 -0.002864 0.022971 -0.079618 -0.106676 0.015645 8 H 0.000001 -0.000062 0.000570 -0.004015 0.003516 -0.078494 9 H -0.000009 -0.000100 -0.000061 0.002222 0.002602 -0.013714 10 H -0.000009 -0.000100 -0.000061 0.002222 0.002602 -0.013714 11 O 0.000661 0.002059 0.047450 -0.078771 -0.056764 0.462730 12 H -0.002781 -0.019816 -0.044750 0.424664 -0.035093 0.011493 13 H -0.002781 -0.019816 -0.044750 0.424664 -0.035093 0.011493 14 H 0.005214 -0.069093 0.490559 -0.076157 0.001256 -0.002298 15 H 0.005214 -0.069093 0.490559 -0.076157 0.001256 -0.002298 16 H -0.033888 0.428383 -0.043816 -0.010446 -0.000438 -0.000459 17 H -0.033888 0.428383 -0.043816 -0.010446 -0.000438 -0.000459 18 H 0.395270 -0.040579 0.018709 0.002883 0.000042 0.000034 19 H 0.427933 -0.044689 -0.013036 -0.001104 -0.000022 -0.000059 20 H 0.427933 -0.044689 -0.013036 -0.001104 -0.000022 -0.000059 7 8 9 10 11 12 1 C 0.001080 0.000001 -0.000009 -0.000009 0.000661 -0.002781 2 C -0.002864 -0.000062 -0.000100 -0.000100 0.002059 -0.019816 3 C 0.022971 0.000570 -0.000061 -0.000061 0.047450 -0.044750 4 C -0.079618 -0.004015 0.002222 0.002222 -0.078771 0.424664 5 O -0.106676 0.003516 0.002602 0.002602 -0.056764 -0.035093 6 C 0.015645 -0.078494 -0.013714 -0.013714 0.462730 0.011493 7 C 5.460795 0.463699 0.372940 0.372940 -0.041985 0.004871 8 H 0.463699 0.508111 -0.025752 -0.025752 -0.001248 0.000020 9 H 0.372940 -0.025752 0.538722 -0.023952 0.001287 -0.000015 10 H 0.372940 -0.025752 -0.023952 0.538722 0.001287 -0.000036 11 O -0.041985 -0.001248 0.001287 0.001287 8.103758 0.003813 12 H 0.004871 0.000020 -0.000015 -0.000036 0.003813 0.567841 13 H 0.004871 0.000020 -0.000036 -0.000015 0.003813 -0.043037 14 H -0.000718 0.000000 -0.000012 0.000001 -0.000032 0.007265 15 H -0.000718 0.000000 0.000001 -0.000012 -0.000032 -0.007744 16 H -0.000127 0.000000 0.000000 0.000000 -0.000019 0.004102 17 H -0.000127 0.000000 0.000000 0.000000 -0.000019 -0.000326 18 H 0.000003 -0.000000 -0.000000 -0.000000 0.000001 0.000000 19 H -0.000020 0.000000 0.000000 0.000000 -0.000000 0.000082 20 H -0.000020 0.000000 0.000000 0.000000 -0.000000 -0.000018 13 14 15 16 17 18 1 C -0.002781 0.005214 0.005214 -0.033888 -0.033888 0.395270 2 C -0.019816 -0.069093 -0.069093 0.428383 0.428383 -0.040579 3 C -0.044750 0.490559 0.490559 -0.043816 -0.043816 0.018709 4 C 0.424664 -0.076157 -0.076157 -0.010446 -0.010446 0.002883 5 O -0.035093 0.001256 0.001256 -0.000438 -0.000438 0.000042 6 C 0.011493 -0.002298 -0.002298 -0.000459 -0.000459 0.000034 7 C 0.004871 -0.000718 -0.000718 -0.000127 -0.000127 0.000003 8 H 0.000020 0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000036 -0.000012 0.000001 0.000000 0.000000 -0.000000 10 H -0.000015 0.000001 -0.000012 0.000000 0.000000 -0.000000 11 O 0.003813 -0.000032 -0.000032 -0.000019 -0.000019 0.000001 12 H -0.043037 0.007265 -0.007744 0.004102 -0.000326 0.000000 13 H 0.567841 -0.007744 0.007265 -0.000326 0.004102 0.000000 14 H -0.007744 0.582604 -0.042492 0.008299 -0.008401 -0.000125 15 H 0.007265 -0.042492 0.582604 -0.008401 0.008299 -0.000125 16 H -0.000326 0.008299 -0.008401 0.602978 -0.043263 -0.004791 17 H 0.004102 -0.008401 0.008299 -0.043263 0.602978 -0.004791 18 H 0.000000 -0.000125 -0.000125 -0.004791 -0.004791 0.573539 19 H -0.000018 -0.000483 0.003902 -0.007809 0.007973 -0.027937 20 H 0.000082 0.003902 -0.000483 0.007973 -0.007809 -0.027937 19 20 1 C 0.427933 0.427933 2 C -0.044689 -0.044689 3 C -0.013036 -0.013036 4 C -0.001104 -0.001104 5 O -0.000022 -0.000022 6 C -0.000059 -0.000059 7 C -0.000020 -0.000020 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 O -0.000000 -0.000000 12 H 0.000082 -0.000018 13 H -0.000018 0.000082 14 H -0.000483 0.003902 15 H 0.003902 -0.000483 16 H -0.007809 0.007973 17 H 0.007973 -0.007809 18 H -0.027937 -0.027937 19 H 0.574994 -0.034219 20 H -0.034219 0.574994 Mulliken charges: 1 1 C -0.495228 2 C -0.063289 3 C -0.148613 4 C -0.005657 5 O -0.421118 6 C 0.592932 7 C -0.486942 8 H 0.159386 9 H 0.145876 10 H 0.145876 11 O -0.447987 12 H 0.129464 13 H 0.129464 14 H 0.108456 15 H 0.108456 16 H 0.102046 17 H 0.102046 18 H 0.115805 19 H 0.114513 20 H 0.114513 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150396 2 C 0.140803 3 C 0.068299 4 C 0.253271 5 O -0.421118 6 C 0.592932 7 C -0.035804 11 O -0.447987 Electronic spatial extent (au): = 1870.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8685 Y= 0.4380 Z= -0.0000 Tot= 1.9191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6194 YY= -40.8750 ZZ= -49.2023 XY= -2.4964 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7205 YY= 9.0239 ZZ= 0.6966 XY= -2.4964 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6046 YYY= 42.6643 ZZZ= -0.0000 XYY= -18.7842 XXY= 2.3607 XXZ= -0.0000 XZZ= -2.5655 YZZ= 3.7043 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1060.2712 YYYY= -1375.2578 ZZZZ= -85.2359 XXXY= 509.9583 XXXZ= -0.0000 YYYX= 425.1204 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -399.5744 XXZZ= -170.9021 YYZZ= -255.4105 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 159.0657 N-N= 3.636159875848D+02 E-N=-1.628778341814D+03 KE= 3.841758457866D+02 Symmetry A' KE= 3.657533626923D+02 Symmetry A" KE= 1.842248309433D+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 -0.005309837 -0.000000000 0.012031750 2 6 0.014328225 -0.000000000 -0.010406896 3 6 -0.004215481 -0.000000000 0.019392102 4 6 0.018274188 -0.000000000 0.004496792 5 8 0.014030994 -0.000000000 0.052609573 6 6 -0.094239750 0.000000000 0.020173439 7 6 -0.015330975 0.000000000 -0.021834921 8 1 -0.005601660 0.000000000 -0.003295312 9 1 0.002167811 0.000908525 -0.002091247 10 1 0.002167811 -0.000908525 -0.002091247 11 8 0.070454704 0.000000000 -0.067819287 12 1 0.001929197 -0.000353588 0.004545351 13 1 0.001929197 0.000353588 0.004545351 14 1 0.002975338 0.000247299 -0.001431111 15 1 0.002975338 -0.000247299 -0.001431111 16 1 -0.003389087 -0.000261775 0.002330748 17 1 -0.003389087 0.000261775 0.002330748 18 1 0.000389436 -0.000000000 -0.004587486 19 1 -0.000073180 -0.000112753 -0.003733618 20 1 -0.000073180 0.000112753 -0.003733618 ------------------------------------------------------------------- Cartesian Forces: Max 0.094239750 RMS 0.019991025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097622744 RMS 0.015365389 Search for a local minimum. Step number 1 out of a maximum of 101 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 0.00237 0.00270 Eigenvalues --- 0.00369 0.00369 0.03840 0.03840 0.04896 Eigenvalues --- 0.04896 0.05007 0.05720 0.05720 0.05774 Eigenvalues --- 0.07243 0.07243 0.07655 0.07655 0.10955 Eigenvalues --- 0.11701 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21948 0.22065 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-4.75381102D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.09923937 RMS(Int)= 0.00118951 Iteration 2 RMS(Cart)= 0.00146802 RMS(Int)= 0.00014535 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00014532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014532 ClnCor: largest displacement from symmetrization is 7.19D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00002 0.00000 0.00006 0.00006 2.91023 R2 2.05980 0.00116 0.00000 0.00253 0.00253 2.06234 R3 2.05980 0.00112 0.00000 0.00244 0.00244 2.06224 R4 2.05980 0.00112 0.00000 0.00244 0.00244 2.06224 R5 2.91018 -0.00042 0.00000 -0.00108 -0.00108 2.90910 R6 2.05980 0.00216 0.00000 0.00471 0.00471 2.06451 R7 2.05980 0.00216 0.00000 0.00471 0.00471 2.06451 R8 2.91018 -0.01076 0.00000 -0.02791 -0.02791 2.88227 R9 2.05980 0.00168 0.00000 0.00366 0.00366 2.06346 R10 2.05980 0.00168 0.00000 0.00366 0.00366 2.06346 R11 2.83459 -0.03296 0.00000 -0.07658 -0.07658 2.75801 R12 2.05980 0.00032 0.00000 0.00069 0.00069 2.06049 R13 2.05980 0.00032 0.00000 0.00069 0.00069 2.06049 R14 2.83459 -0.08304 0.00000 -0.19296 -0.19296 2.64163 R15 2.91018 -0.02542 0.00000 -0.06591 -0.06591 2.84427 R16 2.40940 -0.09762 0.00000 -0.10608 -0.10608 2.30332 R17 2.05980 -0.00330 0.00000 -0.00719 -0.00719 2.05261 R18 2.05980 0.00098 0.00000 0.00213 0.00213 2.06193 R19 2.05980 0.00098 0.00000 0.00213 0.00213 2.06193 A1 1.91063 0.00504 0.00000 0.02128 0.02111 1.93174 A2 1.91063 0.00345 0.00000 0.01416 0.01403 1.92466 A3 1.91063 0.00345 0.00000 0.01416 0.01403 1.92466 A4 1.91063 -0.00414 0.00000 -0.01686 -0.01703 1.89360 A5 1.91063 -0.00414 0.00000 -0.01686 -0.01703 1.89360 A6 1.91063 -0.00365 0.00000 -0.01587 -0.01595 1.89468 A7 1.91063 0.00816 0.00000 0.03100 0.03089 1.94152 A8 1.91063 -0.00191 0.00000 -0.00372 -0.00382 1.90681 A9 1.91063 -0.00191 0.00000 -0.00372 -0.00382 1.90681 A10 1.91063 -0.00185 0.00000 -0.00330 -0.00340 1.90723 A11 1.91063 -0.00185 0.00000 -0.00330 -0.00340 1.90723 A12 1.91063 -0.00063 0.00000 -0.01695 -0.01703 1.89361 A13 1.91063 0.00359 0.00000 0.01478 0.01473 1.92537 A14 1.91063 -0.00035 0.00000 0.00176 0.00175 1.91238 A15 1.91063 -0.00035 0.00000 0.00176 0.00175 1.91238 A16 1.91063 -0.00097 0.00000 -0.00251 -0.00257 1.90806 A17 1.91063 -0.00097 0.00000 -0.00251 -0.00257 1.90806 A18 1.91063 -0.00096 0.00000 -0.01328 -0.01329 1.89734 A19 1.91063 -0.00901 0.00000 -0.03040 -0.03018 1.88046 A20 1.91063 0.00626 0.00000 0.02924 0.02885 1.93949 A21 1.91063 0.00626 0.00000 0.02924 0.02885 1.93949 A22 1.91063 -0.00028 0.00000 -0.01074 -0.01046 1.90017 A23 1.91063 -0.00028 0.00000 -0.01074 -0.01046 1.90017 A24 1.91063 -0.00296 0.00000 -0.00661 -0.00741 1.90323 A25 2.09440 -0.03267 0.00000 -0.09473 -0.09473 1.99966 A26 2.09440 -0.03129 0.00000 -0.09074 -0.09074 2.00365 A27 2.09440 0.00870 0.00000 0.02523 0.02523 2.11963 A28 2.09440 0.02259 0.00000 0.06551 0.06551 2.15990 A29 1.91063 -0.00836 0.00000 -0.03423 -0.03417 1.87646 A30 1.91063 0.00241 0.00000 0.00976 0.00977 1.92041 A31 1.91063 0.00241 0.00000 0.00976 0.00977 1.92041 A32 1.91063 0.00318 0.00000 0.01373 0.01379 1.92442 A33 1.91063 0.00318 0.00000 0.01373 0.01379 1.92442 A34 1.91063 -0.00283 0.00000 -0.01276 -0.01279 1.89785 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00156 0.00000 0.01266 0.01266 -1.03454 D3 1.04720 -0.00156 0.00000 -0.01266 -0.01266 1.03454 D4 -1.04720 0.00013 0.00000 0.00105 0.00107 -1.04613 D5 1.04720 0.00168 0.00000 0.01370 0.01373 1.06093 D6 3.14159 -0.00143 0.00000 -0.01161 -0.01160 3.13000 D7 1.04720 -0.00013 0.00000 -0.00105 -0.00107 1.04613 D8 3.14159 0.00143 0.00000 0.01161 0.01160 -3.13000 D9 -1.04720 -0.00168 0.00000 -0.01370 -0.01373 -1.06093 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00080 0.00000 0.00705 0.00707 -1.04013 D12 1.04720 -0.00080 0.00000 -0.00705 -0.00707 1.04013 D13 1.04720 -0.00152 0.00000 -0.01241 -0.01241 1.03479 D14 3.14159 -0.00072 0.00000 -0.00535 -0.00534 3.13625 D15 -1.04720 -0.00232 0.00000 -0.01946 -0.01948 -1.06668 D16 -1.04720 0.00152 0.00000 0.01241 0.01241 -1.03479 D17 1.04720 0.00232 0.00000 0.01946 0.01948 1.06668 D18 3.14159 0.00072 0.00000 0.00535 0.00534 -3.13625 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00203 0.00000 -0.01386 -0.01416 -1.06136 D21 1.04720 0.00203 0.00000 0.01386 0.01416 1.06136 D22 1.04720 -0.00118 0.00000 -0.00967 -0.00966 1.03754 D23 3.14159 -0.00321 0.00000 -0.02353 -0.02382 3.11777 D24 -1.04720 0.00085 0.00000 0.00419 0.00450 -1.04270 D25 -1.04720 0.00118 0.00000 0.00967 0.00966 -1.03754 D26 1.04720 -0.00085 0.00000 -0.00419 -0.00450 1.04270 D27 3.14159 0.00321 0.00000 0.02353 0.02382 -3.11777 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.04720 -0.00198 0.00000 -0.01062 -0.01072 1.03648 D30 -1.04720 0.00198 0.00000 0.01062 0.01072 -1.03648 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.04720 0.00026 0.00000 0.00183 0.00180 -1.04540 D35 1.04720 -0.00026 0.00000 -0.00183 -0.00180 1.04540 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.09440 0.00026 0.00000 0.00183 0.00180 2.09620 D38 -2.09440 -0.00026 0.00000 -0.00183 -0.00180 -2.09620 Item Value Threshold Converged? Maximum Force 0.097623 0.000450 NO RMS Force 0.015365 0.000300 NO Maximum Displacement 0.294880 0.001800 NO RMS Displacement 0.098810 0.001200 NO Predicted change in Energy=-2.556320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033869 0.000000 0.049828 2 6 0 0.056160 0.000000 1.589696 3 6 0 1.498931 0.000000 2.126590 4 6 0 1.496367 0.000000 3.651818 5 8 0 2.885677 0.000000 4.098906 6 6 0 3.049587 0.000000 5.487153 7 6 0 4.480497 0.000000 5.953941 8 1 0 4.469995 0.000000 7.040087 9 1 0 4.995272 -0.886857 5.581045 10 1 0 4.995272 0.886857 5.581045 11 8 0 2.091465 0.000000 6.240567 12 1 0 0.999685 0.887943 4.043943 13 1 0 0.999685 -0.887943 4.043943 14 1 0 2.023343 -0.887352 1.766143 15 1 0 2.023343 0.887352 1.766143 16 1 0 -0.465538 0.886615 1.957510 17 1 0 -0.465538 -0.886615 1.957510 18 1 0 -0.992622 0.000000 -0.320767 19 1 0 0.541123 0.885981 -0.335716 20 1 0 0.541123 -0.885981 -0.335716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540030 0.000000 3 C 2.541524 1.539429 0.000000 4 C 3.887574 2.515262 1.525230 0.000000 5 O 4.952559 3.781838 2.411036 1.459476 0.000000 6 C 6.217641 4.914344 3.701070 2.404360 1.397891 7 C 7.391283 6.214612 4.851634 3.768926 2.446346 8 H 8.279066 7.013466 5.741923 4.508085 3.340750 9 H 7.483074 6.411880 4.994415 4.092771 2.726471 10 H 7.483074 6.411880 4.994415 4.092771 2.726471 11 O 6.523723 5.076719 4.156429 2.656269 2.284182 12 H 4.204070 2.775250 2.171159 1.090366 2.085289 13 H 4.204070 2.775250 2.171159 1.090366 2.085289 14 H 2.773290 2.165257 1.091936 2.149620 2.640605 15 H 2.773290 2.165257 1.091936 2.149620 2.640605 16 H 2.162116 1.092494 2.161900 2.739678 4.074592 17 H 2.162116 1.092494 2.161900 2.739678 4.074592 18 H 1.091341 2.179407 3.492477 4.687910 5.880027 19 H 1.091290 2.174250 2.786630 4.194983 5.093895 20 H 1.091290 2.174250 2.786630 4.194983 5.093895 6 7 8 9 10 6 C 0.000000 7 C 1.505123 0.000000 8 H 2.104558 1.086197 0.000000 9 H 2.140333 1.091128 1.786403 0.000000 10 H 2.140333 1.091128 1.786403 1.773714 0.000000 11 O 1.218864 2.406165 2.509310 3.107021 3.107021 12 H 2.659585 4.068487 4.669943 4.634362 4.281051 13 H 2.659585 4.068487 4.669943 4.281051 4.634362 14 H 3.960617 4.935854 5.881155 4.835891 5.151083 15 H 3.960617 4.935854 5.881155 5.151083 4.835891 16 H 5.059701 6.420344 7.139899 6.789378 6.553659 17 H 5.059701 6.420344 7.139899 6.553659 6.789378 18 H 7.076115 8.326284 9.166372 8.454158 8.454158 19 H 6.401809 7.474183 8.403777 7.615147 7.405910 20 H 6.401809 7.474183 8.403777 7.405910 7.615147 11 12 13 14 15 11 O 0.000000 12 H 2.608751 0.000000 13 H 2.608751 1.775885 0.000000 14 H 4.562073 3.063971 2.497249 0.000000 15 H 4.562073 2.497249 3.063971 1.774703 0.000000 16 H 5.066452 2.549526 3.106306 3.062370 2.496227 17 H 5.066452 3.106306 2.549526 2.496227 3.062370 18 H 7.250014 4.879388 4.879388 3.773412 3.773412 19 H 6.814398 4.403601 4.747473 3.124019 2.571923 20 H 6.814398 4.747473 4.403601 2.571923 3.124019 16 17 18 19 20 16 H 0.000000 17 H 1.773231 0.000000 18 H 2.500890 2.500890 0.000000 19 H 2.504446 3.068281 1.771316 0.000000 20 H 3.068281 2.504446 1.771316 1.771962 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.808787 -1.214291 0.000000 2 6 0 2.290840 -1.474148 0.000000 3 6 0 1.499006 -0.153980 0.000000 4 6 0 0.000000 -0.435593 0.000000 5 8 0 -0.693761 0.848450 0.000000 6 6 0 -2.088562 0.755564 0.000000 7 6 0 -2.809303 2.076901 0.000000 8 1 0 -3.875188 1.867828 0.000000 9 1 0 -2.536898 2.651218 0.886857 10 1 0 -2.536898 2.651218 -0.886857 11 8 0 -2.653934 -0.324243 0.000000 12 1 0 -0.294620 -0.995642 -0.887943 13 1 0 -0.294620 -0.995642 0.887943 14 1 0 1.757408 0.427535 0.887352 15 1 0 1.757408 0.427535 -0.887352 16 1 0 2.024699 -2.054341 -0.886615 17 1 0 2.024699 -2.054341 0.886615 18 1 0 4.360957 -2.155638 0.000000 19 1 0 4.095002 -0.645052 -0.885981 20 1 0 4.095002 -0.645052 0.885981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1983309 0.6979685 0.6492349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.7357810605 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 8.20D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198985/Gau-1556362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965437 -0.000000 0.000000 -0.260636 Ang= -30.22 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') (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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (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) = -386.458292472 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.002406341 -0.000000000 0.008135413 2 6 0.009126623 0.000000000 -0.009046208 3 6 -0.008726494 0.000000000 0.008311544 4 6 0.009705013 0.000000000 -0.005648044 5 8 0.004581576 -0.000000000 0.029353881 6 6 -0.029198809 0.000000000 -0.009588427 7 6 -0.004221960 -0.000000000 -0.006527023 8 1 0.001353619 0.000000000 0.000251164 9 1 0.001222696 0.000778795 -0.000579825 10 1 0.001222696 -0.000778795 -0.000579825 11 8 0.017912071 -0.000000000 -0.013304787 12 1 -0.000357244 -0.000540257 0.001738067 13 1 -0.000357244 0.000540257 0.001738067 14 1 0.002065500 0.000490846 -0.000984587 15 1 0.002065500 -0.000490846 -0.000984587 16 1 -0.002229801 -0.000742393 0.001582043 17 1 -0.002229801 0.000742393 0.001582043 18 1 0.000163608 -0.000000000 -0.001699401 19 1 0.000154395 0.000104391 -0.001874755 20 1 0.000154395 -0.000104391 -0.001874755 ------------------------------------------------------------------- Cartesian Forces: Max 0.029353881 RMS 0.007005393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031492454 RMS 0.004696659 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.77D-02 DEPred=-2.56D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2025D-01 Trust test= 1.08D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.03634 0.03729 0.04815 Eigenvalues --- 0.04846 0.05139 0.05524 0.05567 0.05584 Eigenvalues --- 0.07177 0.07409 0.07816 0.07972 0.10969 Eigenvalues --- 0.11828 0.11948 0.13477 0.15868 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16207 0.21501 Eigenvalues --- 0.21951 0.22086 0.22979 0.25000 0.26417 Eigenvalues --- 0.28354 0.28519 0.28519 0.29013 0.30795 Eigenvalues --- 0.33195 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34887 0.74298 RFO step: Lambda=-2.65670904D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.29372. Iteration 1 RMS(Cart)= 0.05886867 RMS(Int)= 0.00125153 Iteration 2 RMS(Cart)= 0.00231694 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00006251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006251 ClnCor: largest displacement from symmetrization is 4.32D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91023 -0.00266 0.00002 -0.01197 -0.01195 2.89829 R2 2.06234 0.00042 0.00074 0.00052 0.00126 2.06360 R3 2.06224 0.00082 0.00072 0.00202 0.00273 2.06497 R4 2.06224 0.00082 0.00072 0.00202 0.00273 2.06497 R5 2.90910 -0.00145 -0.00032 -0.00602 -0.00634 2.90276 R6 2.06451 0.00099 0.00138 0.00173 0.00312 2.06763 R7 2.06451 0.00099 0.00138 0.00173 0.00312 2.06763 R8 2.88227 -0.00315 -0.00820 -0.00184 -0.01003 2.87223 R9 2.06346 0.00092 0.00107 0.00188 0.00296 2.06642 R10 2.06346 0.00092 0.00107 0.00188 0.00296 2.06642 R11 2.75801 -0.00708 -0.02249 0.00417 -0.01832 2.73969 R12 2.06049 0.00035 0.00020 0.00100 0.00120 2.06169 R13 2.06049 0.00035 0.00020 0.00100 0.00120 2.06169 R14 2.64163 -0.03149 -0.05668 -0.04353 -0.10021 2.54142 R15 2.84427 -0.00271 -0.01936 0.01691 -0.00245 2.84182 R16 2.30332 -0.02230 -0.03116 -0.00291 -0.03406 2.26925 R17 2.05261 0.00024 -0.00211 0.00383 0.00172 2.05433 R18 2.06193 0.00014 0.00063 -0.00035 0.00027 2.06221 R19 2.06193 0.00014 0.00063 -0.00035 0.00027 2.06221 A1 1.93174 0.00165 0.00620 0.00111 0.00722 1.93896 A2 1.92466 0.00169 0.00412 0.00544 0.00949 1.93415 A3 1.92466 0.00169 0.00412 0.00544 0.00949 1.93415 A4 1.89360 -0.00170 -0.00500 -0.00369 -0.00877 1.88483 A5 1.89360 -0.00170 -0.00500 -0.00369 -0.00877 1.88483 A6 1.89468 -0.00180 -0.00469 -0.00502 -0.00977 1.88491 A7 1.94152 0.00338 0.00907 0.00910 0.01806 1.95959 A8 1.90681 -0.00064 -0.00112 0.00087 -0.00034 1.90647 A9 1.90681 -0.00064 -0.00112 0.00087 -0.00034 1.90647 A10 1.90723 -0.00064 -0.00100 0.00037 -0.00072 1.90652 A11 1.90723 -0.00064 -0.00100 0.00037 -0.00072 1.90652 A12 1.89361 -0.00092 -0.00500 -0.01213 -0.01716 1.87644 A13 1.92537 0.00382 0.00433 0.02010 0.02432 1.94969 A14 1.91238 -0.00062 0.00051 -0.00043 0.00004 1.91242 A15 1.91238 -0.00062 0.00051 -0.00043 0.00004 1.91242 A16 1.90806 -0.00105 -0.00076 -0.00328 -0.00417 1.90389 A17 1.90806 -0.00105 -0.00076 -0.00328 -0.00417 1.90389 A18 1.89734 -0.00056 -0.00390 -0.01318 -0.01714 1.88020 A19 1.88046 0.00005 -0.00886 0.02010 0.01122 1.89168 A20 1.93949 0.00133 0.00847 -0.00527 0.00305 1.94253 A21 1.93949 0.00133 0.00847 -0.00527 0.00305 1.94253 A22 1.90017 -0.00067 -0.00307 0.00588 0.00282 1.90299 A23 1.90017 -0.00067 -0.00307 0.00588 0.00282 1.90299 A24 1.90323 -0.00142 -0.00218 -0.02030 -0.02270 1.88053 A25 1.99966 0.00201 -0.02783 0.05433 0.02650 2.02616 A26 2.00365 -0.01508 -0.02665 -0.03500 -0.06165 1.94200 A27 2.11963 0.00825 0.00741 0.03048 0.03789 2.15752 A28 2.15990 0.00684 0.01924 0.00452 0.02376 2.18366 A29 1.87646 0.00202 -0.01004 0.03959 0.02942 1.90588 A30 1.92041 0.00073 0.00287 -0.00188 0.00091 1.92131 A31 1.92041 0.00073 0.00287 -0.00188 0.00091 1.92131 A32 1.92442 -0.00077 0.00405 -0.01002 -0.00610 1.91832 A33 1.92442 -0.00077 0.00405 -0.01002 -0.00610 1.91832 A34 1.89785 -0.00189 -0.00376 -0.01542 -0.01921 1.87864 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03454 0.00093 0.00372 0.00684 0.01056 -1.02397 D3 1.03454 -0.00093 -0.00372 -0.00684 -0.01056 1.02397 D4 -1.04613 0.00004 0.00031 -0.00036 -0.00004 -1.04617 D5 1.06093 0.00097 0.00403 0.00648 0.01052 1.07145 D6 3.13000 -0.00089 -0.00341 -0.00719 -0.01061 3.11939 D7 1.04613 -0.00004 -0.00031 0.00036 0.00004 1.04617 D8 -3.13000 0.00089 0.00341 0.00719 0.01061 -3.11939 D9 -1.06093 -0.00097 -0.00403 -0.00648 -0.01052 -1.07145 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04013 0.00072 0.00208 0.00831 0.01042 -1.02971 D12 1.04013 -0.00072 -0.00208 -0.00831 -0.01042 1.02971 D13 1.03479 -0.00093 -0.00365 -0.00713 -0.01079 1.02400 D14 3.13625 -0.00022 -0.00157 0.00118 -0.00037 3.13588 D15 -1.06668 -0.00165 -0.00572 -0.01544 -0.02120 -1.08788 D16 -1.03479 0.00093 0.00365 0.00713 0.01079 -1.02400 D17 1.06668 0.00165 0.00572 0.01544 0.02120 1.08788 D18 -3.13625 0.00022 0.00157 -0.00118 0.00037 -3.13588 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.06136 -0.00001 -0.00416 0.01659 0.01236 -1.04900 D21 1.06136 0.00001 0.00416 -0.01659 -0.01236 1.04900 D22 1.03754 -0.00096 -0.00284 -0.00996 -0.01278 1.02476 D23 3.11777 -0.00098 -0.00700 0.00663 -0.00042 3.11735 D24 -1.04270 -0.00095 0.00132 -0.02655 -0.02513 -1.06783 D25 -1.03754 0.00096 0.00284 0.00996 0.01278 -1.02476 D26 1.04270 0.00095 -0.00132 0.02655 0.02513 1.06783 D27 -3.11777 0.00098 0.00700 -0.00663 0.00042 -3.11735 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.03648 -0.00124 -0.00315 -0.00883 -0.01203 1.02445 D30 -1.03648 0.00124 0.00315 0.00883 0.01203 -1.02445 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.04540 0.00071 0.00053 0.01071 0.01128 -1.03412 D35 1.04540 -0.00071 -0.00053 -0.01071 -0.01128 1.03412 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.09620 0.00071 0.00053 0.01071 0.01128 2.10747 D38 -2.09620 -0.00071 -0.00053 -0.01071 -0.01128 -2.10747 Item Value Threshold Converged? Maximum Force 0.031492 0.000450 NO RMS Force 0.004697 0.000300 NO Maximum Displacement 0.218401 0.001800 NO RMS Displacement 0.060001 0.001200 NO Predicted change in Energy=-3.760278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079968 0.000000 0.052838 2 6 0 0.073350 0.000000 1.586530 3 6 0 1.492258 0.000000 2.174936 4 6 0 1.470654 0.000000 3.694702 5 8 0 2.839794 0.000000 4.171478 6 6 0 3.001152 0.000000 5.506625 7 6 0 4.457880 0.000000 5.880038 8 1 0 4.549254 0.000000 6.963296 9 1 0 4.950989 -0.880827 5.465472 10 1 0 4.950989 0.880827 5.465472 11 8 0 2.088134 0.000000 6.286631 12 1 0 0.958421 0.881218 4.083749 13 1 0 0.958421 -0.881218 4.083749 14 1 0 2.033933 -0.883131 1.825062 15 1 0 2.033933 0.883131 1.825062 16 1 0 -0.465378 0.882435 1.944624 17 1 0 -0.465378 -0.882435 1.944624 18 1 0 -0.937160 0.000000 -0.344575 19 1 0 0.593241 0.884028 -0.333321 20 1 0 0.593241 -0.884028 -0.333321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533707 0.000000 3 C 2.549090 1.536074 0.000000 4 C 3.898356 2.529199 1.519920 0.000000 5 O 4.957805 3.786181 2.408741 1.449779 0.000000 6 C 6.186849 4.892767 3.657446 2.371811 1.344862 7 C 7.288510 6.136637 4.745809 3.701245 2.353164 8 H 8.229759 6.995951 5.680987 4.490154 3.273607 9 H 7.334801 6.293919 4.854514 4.003026 2.628198 10 H 7.334801 6.293919 4.854514 4.003026 2.628198 11 O 6.549268 5.113737 4.154649 2.664466 2.244742 12 H 4.218586 2.792131 2.169123 1.091002 2.079376 13 H 4.218586 2.792131 2.169123 1.091002 2.079376 14 H 2.781848 2.163494 1.093501 2.143072 2.633439 15 H 2.781848 2.163494 1.093501 2.143072 2.633439 16 H 2.157533 1.094143 2.159647 2.754939 4.081879 17 H 2.157533 1.094143 2.159647 2.754939 4.081879 18 H 1.092010 2.179518 3.500001 4.702481 5.887284 19 H 1.092736 2.176608 2.807328 4.216198 5.110941 20 H 1.092736 2.176608 2.807328 4.216198 5.110941 6 7 8 9 10 6 C 0.000000 7 C 1.503827 0.000000 8 H 2.125679 1.087105 0.000000 9 H 2.139957 1.091274 1.783458 0.000000 10 H 2.139957 1.091274 1.783458 1.761655 0.000000 11 O 1.200838 2.404374 2.552447 3.105817 3.105817 12 H 2.640808 4.031056 4.686407 4.577615 4.224898 13 H 2.640808 4.031056 4.686407 4.224898 4.577615 14 H 3.907600 4.806066 5.788627 4.664955 4.987319 15 H 3.907600 4.806066 5.788627 4.987319 4.664955 16 H 5.048106 6.364326 7.149286 6.696455 6.460140 17 H 5.048106 6.364326 7.149286 6.460140 6.696455 18 H 7.053144 8.237248 9.138146 8.318822 8.318822 19 H 6.378441 7.370398 8.346985 7.465299 7.253688 20 H 6.378441 7.370398 8.346985 7.253688 7.465299 11 12 13 14 15 11 O 0.000000 12 H 2.627829 0.000000 13 H 2.627829 1.762435 0.000000 14 H 4.548457 3.061261 2.501679 0.000000 15 H 4.548457 2.501679 3.061261 1.766262 0.000000 16 H 5.113917 2.569642 3.116654 3.062364 2.502170 17 H 5.113917 3.116654 2.569642 2.502170 3.062364 18 H 7.288710 4.896920 4.896920 3.783469 3.783469 19 H 6.843974 4.432141 4.770739 3.139596 2.595036 20 H 6.843974 4.770739 4.432141 2.595036 3.139596 16 17 18 19 20 16 H 0.000000 17 H 1.764870 0.000000 18 H 2.498339 2.498339 0.000000 19 H 2.511913 3.070846 1.767416 0.000000 20 H 3.070846 2.511913 1.767416 1.768055 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.865689 -0.961660 -0.000000 2 6 0 2.375774 -1.325540 -0.000000 3 6 0 1.472880 -0.082839 -0.000000 4 6 0 0.000000 -0.458045 0.000000 5 8 0 -0.782739 0.762274 0.000000 6 6 0 -2.118725 0.608018 0.000000 7 6 0 -2.821361 1.937604 0.000000 8 1 0 -3.896084 1.773996 0.000000 9 1 0 -2.533136 2.513752 0.880827 10 1 0 -2.533136 2.513752 -0.880827 11 8 0 -2.664463 -0.461646 0.000000 12 1 0 -0.258952 -1.046844 -0.881218 13 1 0 -0.258952 -1.046844 0.881218 14 1 0 1.686876 0.525462 0.883131 15 1 0 1.686876 0.525462 -0.883131 16 1 0 2.153098 -1.932889 -0.882435 17 1 0 2.153098 -1.932889 0.882435 18 1 0 4.489211 -1.858158 -0.000000 19 1 0 4.121591 -0.372523 -0.884028 20 1 0 4.121591 -0.372523 0.884028 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1065458 0.7074889 0.6565492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.2503493097 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 7.97D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198985/Gau-1556362.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999631 -0.000000 0.000000 -0.027177 Ang= -3.11 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') (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') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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) = -386.461396520 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000524813 -0.000000000 0.003141320 2 6 0.004505208 -0.000000000 -0.002990619 3 6 -0.002931438 0.000000000 0.002612320 4 6 0.000168636 -0.000000000 -0.003139095 5 8 -0.002551528 -0.000000000 -0.005050568 6 6 0.005321686 -0.000000000 -0.002127936 7 6 0.001408941 0.000000000 0.000981898 8 1 0.000304135 -0.000000000 -0.000017927 9 1 0.000241719 0.000032410 -0.000270168 10 1 0.000241719 -0.000032410 -0.000270168 11 8 -0.007149852 0.000000000 0.006128720 12 1 0.000509843 0.000461578 0.001206783 13 1 0.000509843 -0.000461578 0.001206783 14 1 0.001213180 0.000404696 -0.000655241 15 1 0.001213180 -0.000404696 -0.000655241 16 1 -0.001357067 -0.000688681 0.000918555 17 1 -0.001357067 0.000688681 0.000918555 18 1 0.000137259 0.000000000 -0.000466090 19 1 0.000048208 -0.000098413 -0.000735941 20 1 0.000048208 0.000098413 -0.000735941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149852 RMS 0.001988260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009417079 RMS 0.001253117 Search for a local minimum. Step number 3 out of a maximum of 101 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= -3.10D-03 DEPred=-3.76D-03 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9399D-01 Trust test= 8.25D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.03500 0.03560 0.04719 Eigenvalues --- 0.04787 0.05008 0.05437 0.05469 0.05581 Eigenvalues --- 0.07158 0.07172 0.08075 0.08176 0.10997 Eigenvalues --- 0.12027 0.12102 0.13550 0.15687 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16162 0.21805 Eigenvalues --- 0.21939 0.22077 0.23526 0.25002 0.26275 Eigenvalues --- 0.28160 0.28519 0.28529 0.28921 0.32843 Eigenvalues --- 0.34643 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34836 0.37765 0.84247 RFO step: Lambda=-4.00353255D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05385. Iteration 1 RMS(Cart)= 0.01001460 RMS(Int)= 0.00004912 Iteration 2 RMS(Cart)= 0.00006809 RMS(Int)= 0.00002480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002480 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 -0.00120 0.00064 -0.00471 -0.00406 2.89422 R2 2.06360 0.00004 -0.00007 0.00023 0.00016 2.06376 R3 2.06497 0.00020 -0.00015 0.00075 0.00061 2.06558 R4 2.06497 0.00020 -0.00015 0.00075 0.00061 2.06558 R5 2.90276 -0.00140 0.00034 -0.00502 -0.00468 2.89808 R6 2.06763 0.00041 -0.00017 0.00138 0.00121 2.06884 R7 2.06763 0.00041 -0.00017 0.00138 0.00121 2.06884 R8 2.87223 -0.00134 0.00054 -0.00550 -0.00496 2.86727 R9 2.06642 0.00048 -0.00016 0.00154 0.00138 2.06780 R10 2.06642 0.00048 -0.00016 0.00154 0.00138 2.06780 R11 2.73969 -0.00227 0.00099 -0.00893 -0.00794 2.73174 R12 2.06169 0.00056 -0.00006 0.00160 0.00153 2.06323 R13 2.06169 0.00056 -0.00006 0.00160 0.00153 2.06323 R14 2.54142 0.00444 0.00540 0.00338 0.00878 2.55020 R15 2.84182 0.00223 0.00013 0.00602 0.00615 2.84797 R16 2.26925 0.00942 0.00183 0.00855 0.01039 2.27964 R17 2.05433 0.00001 -0.00009 0.00002 -0.00008 2.05425 R18 2.06221 0.00019 -0.00001 0.00055 0.00053 2.06274 R19 2.06221 0.00019 -0.00001 0.00055 0.00053 2.06274 A1 1.93896 0.00038 -0.00039 0.00327 0.00288 1.94184 A2 1.93415 0.00074 -0.00051 0.00530 0.00478 1.93893 A3 1.93415 0.00074 -0.00051 0.00530 0.00478 1.93893 A4 1.88483 -0.00059 0.00047 -0.00442 -0.00395 1.88088 A5 1.88483 -0.00059 0.00047 -0.00442 -0.00395 1.88088 A6 1.88491 -0.00079 0.00053 -0.00576 -0.00524 1.87967 A7 1.95959 0.00045 -0.00097 0.00833 0.00731 1.96690 A8 1.90647 0.00010 0.00002 0.00284 0.00283 1.90930 A9 1.90647 0.00010 0.00002 0.00284 0.00283 1.90930 A10 1.90652 0.00008 0.00004 0.00264 0.00265 1.90917 A11 1.90652 0.00008 0.00004 0.00264 0.00265 1.90917 A12 1.87644 -0.00086 0.00092 -0.02061 -0.01967 1.85677 A13 1.94969 0.00001 -0.00131 0.00539 0.00406 1.95375 A14 1.91242 0.00024 -0.00000 0.00344 0.00343 1.91584 A15 1.91242 0.00024 -0.00000 0.00344 0.00343 1.91584 A16 1.90389 0.00010 0.00022 0.00147 0.00168 1.90557 A17 1.90389 0.00010 0.00022 0.00147 0.00168 1.90557 A18 1.88020 -0.00073 0.00092 -0.01604 -0.01511 1.86509 A19 1.89168 -0.00117 -0.00060 -0.00649 -0.00706 1.88462 A20 1.94253 0.00124 -0.00016 0.01093 0.01070 1.95323 A21 1.94253 0.00124 -0.00016 0.01093 0.01070 1.95323 A22 1.90299 -0.00044 -0.00015 -0.00790 -0.00802 1.89497 A23 1.90299 -0.00044 -0.00015 -0.00790 -0.00802 1.89497 A24 1.88053 -0.00048 0.00122 -0.00023 0.00084 1.88137 A25 2.02616 0.00075 -0.00143 0.00275 0.00132 2.02749 A26 1.94200 -0.00077 0.00332 -0.00854 -0.00522 1.93678 A27 2.15752 0.00040 -0.00204 0.00442 0.00238 2.15990 A28 2.18366 0.00037 -0.00128 0.00412 0.00284 2.18651 A29 1.90588 0.00051 -0.00158 0.00520 0.00362 1.90950 A30 1.92131 0.00001 -0.00005 -0.00016 -0.00021 1.92110 A31 1.92131 0.00001 -0.00005 -0.00016 -0.00021 1.92110 A32 1.91832 -0.00011 0.00033 0.00029 0.00062 1.91894 A33 1.91832 -0.00011 0.00033 0.00029 0.00062 1.91894 A34 1.87864 -0.00033 0.00103 -0.00560 -0.00456 1.87407 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02397 0.00047 -0.00057 0.01078 0.01022 -1.01375 D3 1.02397 -0.00047 0.00057 -0.01078 -0.01022 1.01375 D4 -1.04617 0.00000 0.00000 0.00013 0.00013 -1.04604 D5 1.07145 0.00047 -0.00057 0.01091 0.01035 1.08180 D6 3.11939 -0.00046 0.00057 -0.01065 -0.01009 3.10930 D7 1.04617 -0.00000 -0.00000 -0.00013 -0.00013 1.04604 D8 -3.11939 0.00046 -0.00057 0.01065 0.01009 -3.10930 D9 -1.07145 -0.00047 0.00057 -0.01091 -0.01035 -1.08180 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02971 0.00030 -0.00056 0.00771 0.00716 -1.02255 D12 1.02971 -0.00030 0.00056 -0.00771 -0.00716 1.02255 D13 1.02400 -0.00047 0.00058 -0.01090 -0.01032 1.01368 D14 3.13588 -0.00017 0.00002 -0.00319 -0.00317 3.13271 D15 -1.08788 -0.00077 0.00114 -0.01861 -0.01748 -1.10536 D16 -1.02400 0.00047 -0.00058 0.01090 0.01032 -1.01368 D17 1.08788 0.00077 -0.00114 0.01861 0.01748 1.10536 D18 -3.13588 0.00017 -0.00002 0.00319 0.00317 -3.13271 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04900 -0.00053 -0.00067 -0.00726 -0.00798 -1.05698 D21 1.04900 0.00053 0.00067 0.00726 0.00798 1.05698 D22 1.02476 -0.00038 0.00069 -0.00880 -0.00812 1.01664 D23 3.11735 -0.00091 0.00002 -0.01606 -0.01609 3.10126 D24 -1.06783 0.00016 0.00135 -0.00154 -0.00014 -1.06797 D25 -1.02476 0.00038 -0.00069 0.00880 0.00812 -1.01664 D26 1.06783 -0.00016 -0.00135 0.00154 0.00014 1.06797 D27 -3.11735 0.00091 -0.00002 0.01606 0.01609 -3.10126 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.02445 -0.00053 0.00065 -0.00462 -0.00397 1.02048 D30 -1.02445 0.00053 -0.00065 0.00462 0.00397 -1.02048 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.03412 0.00020 -0.00061 0.00354 0.00293 -1.03119 D35 1.03412 -0.00020 0.00061 -0.00354 -0.00293 1.03119 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.10747 0.00020 -0.00061 0.00354 0.00293 2.11041 D38 -2.10747 -0.00020 0.00061 -0.00354 -0.00293 -2.11041 Item Value Threshold Converged? Maximum Force 0.009417 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.029686 0.001800 NO RMS Displacement 0.010027 0.001200 NO Predicted change in Energy=-2.068497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086491 0.000000 0.051469 2 6 0 0.077977 -0.000000 1.583002 3 6 0 1.489520 0.000000 2.182555 4 6 0 1.461142 -0.000000 3.699585 5 8 0 2.827527 0.000000 4.171474 6 6 0 2.994650 -0.000000 5.510592 7 6 0 4.457878 0.000000 5.871507 8 1 0 4.563022 0.000000 6.953474 9 1 0 4.947737 -0.879583 5.449763 10 1 0 4.947737 0.879583 5.449763 11 8 0 2.082380 -0.000000 6.299898 12 1 0 0.955744 0.882144 4.097644 13 1 0 0.955744 -0.882144 4.097644 14 1 0 2.039992 -0.878821 1.833276 15 1 0 2.039992 0.878821 1.833276 16 1 0 -0.469984 0.876542 1.943508 17 1 0 -0.469984 -0.876542 1.943508 18 1 0 -0.929070 -0.000000 -0.350165 19 1 0 0.599603 0.882602 -0.339051 20 1 0 0.599603 -0.882602 -0.339051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531557 0.000000 3 C 2.551474 1.533596 0.000000 4 C 3.898514 2.528452 1.517295 0.000000 5 O 4.948507 3.776269 2.397094 1.445575 0.000000 6 C 6.185420 4.892131 3.652567 2.373056 1.349507 7 C 7.278864 6.129829 4.734925 3.701037 2.355453 8 H 8.226604 6.996971 5.675217 4.495493 3.278944 9 H 7.317578 6.280132 4.838137 3.999141 2.627352 10 H 7.317578 6.280132 4.838137 3.999141 2.627352 11 O 6.559454 5.125108 4.159807 2.673493 2.255091 12 H 4.231466 2.805722 2.175008 1.091813 2.070556 13 H 4.231466 2.805722 2.175008 1.091813 2.070556 14 H 2.786275 2.164363 1.094232 2.142546 2.619104 15 H 2.786275 2.164363 1.094232 2.142546 2.619104 16 H 2.158194 1.094784 2.159890 2.753431 4.075014 17 H 2.158194 1.094784 2.159890 2.753431 4.075014 18 H 1.092096 2.179743 3.502035 4.702509 5.878540 19 H 1.093057 2.178387 2.815926 4.222774 5.107589 20 H 1.093057 2.178387 2.815926 4.222774 5.107589 6 7 8 9 10 6 C 0.000000 7 C 1.507082 0.000000 8 H 2.131127 1.087065 0.000000 9 H 2.142875 1.091556 1.784046 0.000000 10 H 2.142875 1.091556 1.784046 1.759165 0.000000 11 O 1.206333 2.413817 2.565297 3.115552 3.115552 12 H 2.632820 4.023645 4.684699 4.568141 4.214765 13 H 2.632820 4.023645 4.684699 4.214765 4.568141 14 H 3.899533 4.788090 5.775331 4.640470 4.962453 15 H 3.899533 4.788090 5.775331 4.962453 4.640470 16 H 5.049367 6.362494 7.155365 6.688011 6.453335 17 H 5.049367 6.362494 7.155365 6.453335 6.688011 18 H 7.052946 8.229727 9.138174 8.303595 8.303595 19 H 6.382286 7.364530 8.346773 7.451304 7.239934 20 H 6.382286 7.364530 8.346773 7.239934 7.451304 11 12 13 14 15 11 O 0.000000 12 H 2.626292 0.000000 13 H 2.626292 1.764288 0.000000 14 H 4.552454 3.066587 2.510571 0.000000 15 H 4.552454 2.510571 3.066587 1.757643 0.000000 16 H 5.124551 2.583221 3.125056 3.064870 2.512396 17 H 5.124551 3.125056 2.583221 2.512396 3.064870 18 H 7.300148 4.910570 4.910570 3.788808 3.788808 19 H 6.859538 4.450966 4.788050 3.145844 2.606481 20 H 6.859538 4.788050 4.450966 2.606481 3.145844 16 17 18 19 20 16 H 0.000000 17 H 1.753084 0.000000 18 H 2.498003 2.498003 0.000000 19 H 2.520740 3.073870 1.765205 0.000000 20 H 3.073870 2.520740 1.765205 1.765203 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.869567 -0.939750 0.000000 2 6 0 2.383367 -1.309721 0.000000 3 6 0 1.467415 -0.079701 0.000000 4 6 0 0.000000 -0.465548 0.000000 5 8 0 -0.781235 0.750741 -0.000000 6 6 0 -2.121942 0.596881 -0.000000 7 6 0 -2.818213 1.933483 -0.000000 8 1 0 -3.894406 1.780127 -0.000000 9 1 0 -2.524088 2.509086 0.879583 10 1 0 -2.524088 2.509086 -0.879583 11 8 0 -2.673473 -0.475991 -0.000000 12 1 0 -0.267441 -1.050658 -0.882144 13 1 0 -0.267441 -1.050658 0.882144 14 1 0 1.676811 0.537688 0.878821 15 1 0 1.676811 0.537688 -0.878821 16 1 0 2.162470 -1.927321 -0.876542 17 1 0 2.162470 -1.927321 0.876542 18 1 0 4.499681 -1.831731 0.000000 19 1 0 4.127860 -0.348925 -0.882602 20 1 0 4.127860 -0.348925 0.882602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0519061 0.7082213 0.6566369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.0651438639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 7.97D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198985/Gau-1556362.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001950 Ang= -0.22 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') (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') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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) = -386.461605160 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0042 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 -0.000180940 -0.000000000 0.001372407 2 6 0.001622026 0.000000000 -0.001349773 3 6 -0.001954167 0.000000000 0.000465829 4 6 -0.000046315 0.000000000 -0.000856914 5 8 0.000333756 -0.000000000 0.000625114 6 6 0.000883525 -0.000000000 0.000357676 7 6 -0.000052970 -0.000000000 0.000467616 8 1 0.000070410 0.000000000 -0.000015599 9 1 -0.000126669 -0.000056142 -0.000059209 10 1 -0.000126669 0.000056142 -0.000059209 11 8 0.000201907 -0.000000000 -0.000823081 12 1 -0.000344076 0.000019544 -0.000042027 13 1 -0.000344076 -0.000019544 -0.000042027 14 1 0.000317490 -0.000077182 -0.000030157 15 1 0.000317490 0.000077182 -0.000030157 16 1 -0.000340587 0.000093441 0.000227563 17 1 -0.000340587 -0.000093441 0.000227563 18 1 -0.000019272 0.000000000 -0.000077522 19 1 0.000064862 0.000044995 -0.000179047 20 1 0.000064862 -0.000044995 -0.000179047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954167 RMS 0.000490488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280315 RMS 0.000278043 Search for a local minimum. Step number 4 out of a maximum of 101 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= -2.09D-04 DEPred=-2.07D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 8.4853D-01 1.9258D-01 Trust test= 1.01D+00 RLast= 6.42D-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 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.03417 0.03504 0.03961 Eigenvalues --- 0.04752 0.05041 0.05398 0.05421 0.05703 Eigenvalues --- 0.07125 0.07139 0.08125 0.08288 0.11224 Eigenvalues --- 0.12081 0.12185 0.13523 0.15329 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16140 0.21490 Eigenvalues --- 0.21910 0.22146 0.23747 0.25130 0.26546 Eigenvalues --- 0.27509 0.28519 0.28642 0.28864 0.34467 Eigenvalues --- 0.34767 0.34797 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35925 0.37358 0.87647 RFO step: Lambda=-3.08253101D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00684. Iteration 1 RMS(Cart)= 0.00227481 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 -0.00094 -0.00003 -0.00366 -0.00369 2.89053 R2 2.06376 0.00005 0.00000 0.00016 0.00016 2.06392 R3 2.06558 0.00013 0.00000 0.00044 0.00044 2.06602 R4 2.06558 0.00013 0.00000 0.00044 0.00044 2.06602 R5 2.89808 -0.00082 -0.00003 -0.00327 -0.00330 2.89477 R6 2.06884 0.00032 0.00001 0.00104 0.00105 2.06989 R7 2.06884 0.00032 0.00001 0.00104 0.00105 2.06989 R8 2.86727 -0.00046 -0.00003 -0.00210 -0.00214 2.86514 R9 2.06780 0.00023 0.00001 0.00080 0.00080 2.06860 R10 2.06780 0.00023 0.00001 0.00080 0.00080 2.06860 R11 2.73174 0.00128 -0.00005 0.00311 0.00306 2.73480 R12 2.06323 0.00016 0.00001 0.00059 0.00060 2.06383 R13 2.06323 0.00016 0.00001 0.00059 0.00060 2.06383 R14 2.55020 -0.00003 0.00006 -0.00017 -0.00011 2.55009 R15 2.84797 -0.00015 0.00004 -0.00022 -0.00018 2.84779 R16 2.27964 -0.00069 0.00007 -0.00051 -0.00044 2.27920 R17 2.05425 -0.00001 -0.00000 -0.00005 -0.00005 2.05421 R18 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 R19 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 A1 1.94184 0.00003 0.00002 0.00051 0.00053 1.94237 A2 1.93893 0.00015 0.00003 0.00139 0.00142 1.94035 A3 1.93893 0.00015 0.00003 0.00139 0.00142 1.94035 A4 1.88088 -0.00010 -0.00003 -0.00096 -0.00099 1.87989 A5 1.88088 -0.00010 -0.00003 -0.00096 -0.00099 1.87989 A6 1.87967 -0.00017 -0.00004 -0.00156 -0.00159 1.87808 A7 1.96690 0.00016 0.00005 0.00215 0.00219 1.96909 A8 1.90930 -0.00001 0.00002 0.00056 0.00058 1.90987 A9 1.90930 -0.00001 0.00002 0.00056 0.00058 1.90987 A10 1.90917 -0.00001 0.00002 0.00050 0.00052 1.90969 A11 1.90917 -0.00001 0.00002 0.00050 0.00052 1.90969 A12 1.85677 -0.00012 -0.00013 -0.00468 -0.00481 1.85196 A13 1.95375 0.00046 0.00003 0.00321 0.00324 1.95699 A14 1.91584 -0.00003 0.00002 0.00115 0.00117 1.91702 A15 1.91584 -0.00003 0.00002 0.00115 0.00117 1.91702 A16 1.90557 -0.00020 0.00001 -0.00112 -0.00111 1.90446 A17 1.90557 -0.00020 0.00001 -0.00112 -0.00111 1.90446 A18 1.86509 -0.00003 -0.00010 -0.00362 -0.00373 1.86137 A19 1.88462 -0.00003 -0.00005 -0.00007 -0.00012 1.88451 A20 1.95323 -0.00012 0.00007 -0.00046 -0.00039 1.95284 A21 1.95323 -0.00012 0.00007 -0.00046 -0.00039 1.95284 A22 1.89497 0.00017 -0.00005 0.00161 0.00155 1.89652 A23 1.89497 0.00017 -0.00005 0.00161 0.00155 1.89652 A24 1.88137 -0.00007 0.00001 -0.00206 -0.00206 1.87931 A25 2.02749 0.00046 0.00001 0.00177 0.00178 2.02926 A26 1.93678 0.00079 -0.00004 0.00237 0.00233 1.93912 A27 2.15990 -0.00095 0.00002 -0.00349 -0.00347 2.15642 A28 2.18651 0.00017 0.00002 0.00112 0.00114 2.18764 A29 1.90950 0.00019 0.00002 0.00167 0.00170 1.91120 A30 1.92110 -0.00021 -0.00000 -0.00144 -0.00144 1.91966 A31 1.92110 -0.00021 -0.00000 -0.00144 -0.00144 1.91966 A32 1.91894 0.00004 0.00000 0.00052 0.00052 1.91946 A33 1.91894 0.00004 0.00000 0.00052 0.00052 1.91946 A34 1.87407 0.00015 -0.00003 0.00012 0.00009 1.87416 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01375 0.00008 0.00007 0.00249 0.00256 -1.01119 D3 1.01375 -0.00008 -0.00007 -0.00249 -0.00256 1.01119 D4 -1.04604 0.00000 0.00000 0.00006 0.00006 -1.04598 D5 1.08180 0.00008 0.00007 0.00255 0.00262 1.08442 D6 3.10930 -0.00008 -0.00007 -0.00244 -0.00251 3.10679 D7 1.04604 -0.00000 -0.00000 -0.00006 -0.00006 1.04598 D8 -3.10930 0.00008 0.00007 0.00244 0.00251 -3.10679 D9 -1.08180 -0.00008 -0.00007 -0.00255 -0.00262 -1.08442 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02255 0.00003 0.00005 0.00152 0.00157 -1.02098 D12 1.02255 -0.00003 -0.00005 -0.00152 -0.00157 1.02098 D13 1.01368 -0.00008 -0.00007 -0.00253 -0.00260 1.01108 D14 3.13271 -0.00005 -0.00002 -0.00100 -0.00102 3.13169 D15 -1.10536 -0.00011 -0.00012 -0.00405 -0.00417 -1.10953 D16 -1.01368 0.00008 0.00007 0.00253 0.00260 -1.01108 D17 1.10536 0.00011 0.00012 0.00405 0.00417 1.10953 D18 -3.13271 0.00005 0.00002 0.00100 0.00102 -3.13169 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05698 0.00013 -0.00005 0.00166 0.00160 -1.05537 D21 1.05698 -0.00013 0.00005 -0.00166 -0.00160 1.05537 D22 1.01664 -0.00013 -0.00006 -0.00280 -0.00285 1.01379 D23 3.10126 -0.00000 -0.00011 -0.00114 -0.00125 3.10001 D24 -1.06797 -0.00026 -0.00000 -0.00446 -0.00446 -1.07243 D25 -1.01664 0.00013 0.00006 0.00280 0.00285 -1.01379 D26 1.06797 0.00026 0.00000 0.00446 0.00446 1.07243 D27 -3.10126 0.00000 0.00011 0.00114 0.00125 -3.10001 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.02048 0.00005 -0.00003 -0.00035 -0.00037 1.02010 D30 -1.02048 -0.00005 0.00003 0.00035 0.00037 -1.02010 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.03119 0.00004 0.00002 0.00080 0.00082 -1.03036 D35 1.03119 -0.00004 -0.00002 -0.00080 -0.00082 1.03036 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 2.11041 0.00004 0.00002 0.00080 0.00082 2.11123 D38 -2.11041 -0.00004 -0.00002 -0.00080 -0.00082 -2.11123 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.007483 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.541898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088038 0.000000 0.051745 2 6 0 0.078407 0.000000 1.581319 3 6 0 1.486580 0.000000 2.184316 4 6 0 1.458692 0.000000 3.700224 5 8 0 2.826807 -0.000000 4.172060 6 6 0 2.996872 -0.000000 5.510751 7 6 0 4.459961 -0.000000 5.871834 8 1 0 4.566800 -0.000000 6.953611 9 1 0 4.948702 -0.879646 5.448812 10 1 0 4.948702 0.879646 5.448812 11 8 0 2.083776 -0.000000 6.298747 12 1 0 0.951784 0.881737 4.098134 13 1 0 0.951784 -0.881737 4.098134 14 1 0 2.039854 -0.877946 1.835929 15 1 0 2.039854 0.877946 1.835929 16 1 0 -0.472236 0.875406 1.942189 17 1 0 -0.472236 -0.875406 1.942189 18 1 0 -0.927093 0.000000 -0.351203 19 1 0 0.601325 0.882277 -0.339932 20 1 0 0.601325 -0.882277 -0.339932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529604 0.000000 3 C 2.550251 1.531848 0.000000 4 C 3.897447 2.528823 1.516165 0.000000 5 O 4.947510 3.776989 2.397360 1.447194 0.000000 6 C 6.185633 4.894678 3.653238 2.375712 1.349450 7 C 7.279227 6.132417 4.736959 3.704525 2.357206 8 H 8.227701 7.000514 5.677493 4.499429 3.280945 9 H 7.316295 6.281008 4.839112 4.001439 2.627986 10 H 7.316295 6.281008 4.839112 4.001439 2.627986 11 O 6.558049 5.125976 4.157546 2.672649 2.252752 12 H 4.230459 2.806172 2.173975 1.092130 2.073316 13 H 4.230459 2.806172 2.173975 1.092130 2.073316 14 H 2.786339 2.163999 1.094657 2.141060 2.616791 15 H 2.786339 2.163999 1.094657 2.141060 2.616791 16 H 2.157317 1.095340 2.159148 2.754180 4.077052 17 H 2.157317 1.095340 2.159148 2.754180 4.077052 18 H 1.092180 2.178456 3.500668 4.701705 5.878068 19 H 1.093292 2.177857 2.816721 4.223311 5.107764 20 H 1.093292 2.177857 2.816721 4.223311 5.107764 6 7 8 9 10 6 C 0.000000 7 C 1.506987 0.000000 8 H 2.132257 1.087040 0.000000 9 H 2.141788 1.091601 1.784389 0.000000 10 H 2.141788 1.091601 1.784389 1.759293 0.000000 11 O 1.206103 2.414231 2.567928 3.115120 3.115120 12 H 2.637296 4.028744 4.690368 4.571888 4.218968 13 H 2.637296 4.028744 4.690368 4.218968 4.571888 14 H 3.897562 4.787091 5.774679 4.638354 4.960187 15 H 3.897562 4.787091 5.774679 4.960187 4.638354 16 H 5.053284 6.366712 7.160487 6.690530 6.456238 17 H 5.053284 6.366712 7.160487 6.456238 6.690530 18 H 7.054077 8.230829 9.140195 8.302947 8.302947 19 H 6.383380 7.365699 8.348603 7.450746 7.239424 20 H 6.383380 7.365699 8.348603 7.239424 7.450746 11 12 13 14 15 11 O 0.000000 12 H 2.627083 0.000000 13 H 2.627083 1.763474 0.000000 14 H 4.548568 3.065608 2.510276 0.000000 15 H 4.548568 2.510276 3.065608 1.755891 0.000000 16 H 5.126318 2.583790 3.124657 3.065311 2.514338 17 H 5.126318 3.124657 2.583790 2.514338 3.065311 18 H 7.299806 4.909607 4.909607 3.789078 3.789078 19 H 6.859164 4.451882 4.788632 3.146763 2.608400 20 H 6.859164 4.788632 4.451882 2.608400 3.146763 16 17 18 19 20 16 H 0.000000 17 H 1.750811 0.000000 18 H 2.496573 2.496573 0.000000 19 H 2.522034 3.074094 1.764824 0.000000 20 H 3.074094 2.522034 1.764824 1.764553 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.868932 -0.938799 0.000000 2 6 0 2.384866 -1.309254 0.000000 3 6 0 1.466476 -0.083236 0.000000 4 6 0 0.000000 -0.468207 0.000000 5 8 0 -0.781479 0.749849 0.000000 6 6 0 -2.122479 0.599073 0.000000 7 6 0 -2.818757 1.935564 0.000000 8 1 0 -3.895179 1.784001 0.000000 9 1 0 -2.523073 2.510356 0.879646 10 1 0 -2.523073 2.510356 -0.879646 11 8 0 -2.672642 -0.474241 0.000000 12 1 0 -0.266994 -1.054724 -0.881737 13 1 0 -0.266994 -1.054724 0.881737 14 1 0 1.674402 0.536645 0.877946 15 1 0 1.674402 0.536645 -0.877946 16 1 0 2.164191 -1.929525 -0.875406 17 1 0 2.164191 -1.929525 0.875406 18 1 0 4.500139 -1.830110 0.000000 19 1 0 4.128363 -0.347553 -0.882277 20 1 0 4.128363 -0.347553 0.882277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0560414 0.7080687 0.6565254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.0675414457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 7.92D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198985/Gau-1556362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000092 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (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') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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) = -386.461620553 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0042 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 -0.000022325 -0.000000000 0.000216244 2 6 0.000258840 -0.000000000 -0.000138798 3 6 -0.000263234 0.000000000 -0.000133740 4 6 -0.000081218 -0.000000000 0.000142449 5 8 0.000180729 0.000000000 -0.000124586 6 6 -0.000082435 -0.000000000 0.000043727 7 6 -0.000104588 -0.000000000 -0.000034237 8 1 -0.000062439 0.000000000 -0.000039108 9 1 -0.000034319 -0.000017612 0.000009064 10 1 -0.000034319 0.000017612 0.000009064 11 8 0.000151217 0.000000000 0.000058667 12 1 0.000030479 -0.000026894 0.000014788 13 1 0.000030479 0.000026894 0.000014788 14 1 0.000028945 -0.000063125 -0.000009921 15 1 0.000028945 0.000063125 -0.000009921 16 1 -0.000025884 0.000092877 0.000018513 17 1 -0.000025884 -0.000092877 0.000018513 18 1 -0.000011900 -0.000000000 -0.000005867 19 1 0.000019455 0.000016032 -0.000024820 20 1 0.000019455 -0.000016032 -0.000024820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263234 RMS 0.000080313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241397 RMS 0.000057508 Search for a local minimum. Step number 5 out of a maximum of 101 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= -1.54D-05 DEPred=-1.54D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.2986D-02 Trust test= 9.98D-01 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.03395 0.03479 0.03972 Eigenvalues --- 0.04744 0.05036 0.05388 0.05407 0.05719 Eigenvalues --- 0.07132 0.07175 0.08127 0.08319 0.11198 Eigenvalues --- 0.12109 0.12208 0.13525 0.15224 0.15861 Eigenvalues --- 0.16000 0.16000 0.16003 0.16123 0.21096 Eigenvalues --- 0.21898 0.22163 0.23643 0.25645 0.25887 Eigenvalues --- 0.27289 0.28539 0.28709 0.29183 0.34246 Eigenvalues --- 0.34700 0.34806 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34848 0.36656 0.37622 0.87437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.14258882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01553 -0.01553 Iteration 1 RMS(Cart)= 0.00041570 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.24D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89053 -0.00016 -0.00006 -0.00066 -0.00072 2.88981 R2 2.06392 0.00001 0.00000 0.00004 0.00004 2.06397 R3 2.06602 0.00003 0.00001 0.00010 0.00011 2.06613 R4 2.06602 0.00003 0.00001 0.00010 0.00011 2.06613 R5 2.89477 -0.00022 -0.00005 -0.00085 -0.00090 2.89387 R6 2.06989 0.00009 0.00002 0.00029 0.00031 2.07020 R7 2.06989 0.00009 0.00002 0.00029 0.00031 2.07020 R8 2.86514 0.00009 -0.00003 0.00028 0.00025 2.86538 R9 2.06860 0.00007 0.00001 0.00022 0.00023 2.06883 R10 2.06860 0.00007 0.00001 0.00022 0.00023 2.06883 R11 2.73480 -0.00001 0.00005 0.00005 0.00010 2.73490 R12 2.06383 -0.00003 0.00001 -0.00007 -0.00006 2.06377 R13 2.06383 -0.00003 0.00001 -0.00007 -0.00006 2.06377 R14 2.55009 0.00002 -0.00000 0.00016 0.00016 2.55025 R15 2.84779 -0.00024 -0.00000 -0.00079 -0.00079 2.84700 R16 2.27920 -0.00008 -0.00001 -0.00003 -0.00004 2.27916 R17 2.05421 -0.00005 -0.00000 -0.00013 -0.00013 2.05408 R18 2.06283 -0.00000 0.00000 -0.00001 -0.00001 2.06282 R19 2.06283 -0.00000 0.00000 -0.00001 -0.00001 2.06282 A1 1.94237 -0.00000 0.00001 -0.00000 0.00000 1.94237 A2 1.94035 0.00002 0.00002 0.00014 0.00016 1.94052 A3 1.94035 0.00002 0.00002 0.00014 0.00016 1.94052 A4 1.87989 -0.00001 -0.00002 -0.00005 -0.00006 1.87982 A5 1.87989 -0.00001 -0.00002 -0.00005 -0.00006 1.87982 A6 1.87808 -0.00002 -0.00002 -0.00019 -0.00022 1.87786 A7 1.96909 0.00001 0.00003 0.00004 0.00007 1.96916 A8 1.90987 -0.00001 0.00001 -0.00004 -0.00003 1.90985 A9 1.90987 -0.00001 0.00001 -0.00004 -0.00003 1.90985 A10 1.90969 -0.00001 0.00001 -0.00006 -0.00005 1.90963 A11 1.90969 -0.00001 0.00001 -0.00006 -0.00005 1.90963 A12 1.85196 0.00002 -0.00007 0.00016 0.00008 1.85204 A13 1.95699 0.00006 0.00005 0.00035 0.00040 1.95739 A14 1.91702 -0.00002 0.00002 -0.00001 0.00001 1.91703 A15 1.91702 -0.00002 0.00002 -0.00001 0.00001 1.91703 A16 1.90446 -0.00002 -0.00002 -0.00016 -0.00018 1.90428 A17 1.90446 -0.00002 -0.00002 -0.00016 -0.00018 1.90428 A18 1.86137 0.00002 -0.00006 -0.00003 -0.00009 1.86127 A19 1.88451 -0.00004 -0.00000 -0.00021 -0.00021 1.88430 A20 1.95284 0.00003 -0.00001 0.00027 0.00027 1.95311 A21 1.95284 0.00003 -0.00001 0.00027 0.00027 1.95311 A22 1.89652 -0.00001 0.00002 -0.00016 -0.00013 1.89639 A23 1.89652 -0.00001 0.00002 -0.00016 -0.00013 1.89639 A24 1.87931 -0.00002 -0.00003 -0.00005 -0.00008 1.87923 A25 2.02926 -0.00019 0.00003 -0.00065 -0.00062 2.02864 A26 1.93912 -0.00005 0.00004 -0.00015 -0.00011 1.93901 A27 2.15642 0.00019 -0.00005 0.00069 0.00064 2.15706 A28 2.18764 -0.00014 0.00002 -0.00055 -0.00053 2.18711 A29 1.91120 -0.00008 0.00003 -0.00050 -0.00047 1.91072 A30 1.91966 -0.00002 -0.00002 -0.00013 -0.00015 1.91952 A31 1.91966 -0.00002 -0.00002 -0.00013 -0.00015 1.91952 A32 1.91946 0.00004 0.00001 0.00015 0.00016 1.91962 A33 1.91946 0.00004 0.00001 0.00015 0.00016 1.91962 A34 1.87416 0.00005 0.00000 0.00047 0.00047 1.87463 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01119 -0.00001 0.00004 -0.00007 -0.00003 -1.01122 D3 1.01119 0.00001 -0.00004 0.00007 0.00003 1.01122 D4 -1.04598 0.00000 0.00000 0.00003 0.00003 -1.04595 D5 1.08442 -0.00001 0.00004 -0.00004 -0.00000 1.08442 D6 3.10679 0.00001 -0.00004 0.00010 0.00006 3.10686 D7 1.04598 -0.00000 -0.00000 -0.00003 -0.00003 1.04595 D8 -3.10679 -0.00001 0.00004 -0.00010 -0.00006 -3.10686 D9 -1.08442 0.00001 -0.00004 0.00004 0.00000 -1.08442 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02098 -0.00000 0.00002 0.00002 0.00005 -1.02093 D12 1.02098 0.00000 -0.00002 -0.00002 -0.00005 1.02093 D13 1.01108 0.00001 -0.00004 0.00006 0.00002 1.01110 D14 3.13169 0.00001 -0.00002 0.00009 0.00007 3.13176 D15 -1.10953 0.00001 -0.00006 0.00004 -0.00003 -1.10956 D16 -1.01108 -0.00001 0.00004 -0.00006 -0.00002 -1.01110 D17 1.10953 -0.00001 0.00006 -0.00004 0.00003 1.10956 D18 -3.13169 -0.00001 0.00002 -0.00009 -0.00007 -3.13176 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05537 -0.00001 0.00002 -0.00016 -0.00014 -1.05551 D21 1.05537 0.00001 -0.00002 0.00016 0.00014 1.05551 D22 1.01379 -0.00000 -0.00004 -0.00011 -0.00015 1.01364 D23 3.10001 -0.00002 -0.00002 -0.00027 -0.00029 3.09972 D24 -1.07243 0.00001 -0.00007 0.00005 -0.00002 -1.07244 D25 -1.01379 0.00000 0.00004 0.00011 0.00015 -1.01364 D26 1.07243 -0.00001 0.00007 -0.00005 0.00002 1.07244 D27 -3.10001 0.00002 0.00002 0.00027 0.00029 -3.09972 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.02010 -0.00001 -0.00001 -0.00011 -0.00012 1.01999 D30 -1.02010 0.00001 0.00001 0.00011 0.00012 -1.01999 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.03036 -0.00002 0.00001 -0.00021 -0.00020 -1.03056 D35 1.03036 0.00002 -0.00001 0.00021 0.00020 1.03056 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.11123 -0.00002 0.00001 -0.00021 -0.00020 2.11103 D38 -2.11123 0.00002 -0.00001 0.00021 0.00020 -2.11103 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-5.712952D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = -0.0002 ! ! R2 R(1,18) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5318 -DE/DX = -0.0002 ! ! R6 R(2,16) 1.0953 -DE/DX = 0.0001 ! ! R7 R(2,17) 1.0953 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5162 -DE/DX = 0.0001 ! ! R9 R(3,14) 1.0947 -DE/DX = 0.0001 ! ! R10 R(3,15) 1.0947 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.4472 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3494 -DE/DX = 0.0 ! ! R15 R(6,7) 1.507 -DE/DX = -0.0002 ! ! R16 R(6,11) 1.2061 -DE/DX = -0.0001 ! ! R17 R(7,8) 1.087 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.2895 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1741 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1741 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7096 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.7096 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.6059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8204 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.4277 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.4277 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.4169 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.4169 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.1093 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1272 -DE/DX = 0.0001 ! ! A14 A(2,3,14) 109.8369 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.8369 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.1174 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.1174 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6484 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9743 -DE/DX = 0.0 ! ! A20 A(3,4,12) 111.8896 -DE/DX = 0.0 ! ! A21 A(3,4,13) 111.8896 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6627 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6627 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.6767 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.2683 -DE/DX = -0.0002 ! ! A26 A(5,6,7) 111.1032 -DE/DX = -0.0001 ! ! A27 A(5,6,11) 123.554 -DE/DX = 0.0002 ! ! A28 A(7,6,11) 125.3427 -DE/DX = -0.0001 ! ! A29 A(6,7,8) 109.5036 -DE/DX = -0.0001 ! ! A30 A(6,7,9) 109.9886 -DE/DX = 0.0 ! ! A31 A(6,7,10) 109.9886 -DE/DX = 0.0 ! ! A32 A(8,7,9) 109.977 -DE/DX = 0.0 ! ! A33 A(8,7,10) 109.977 -DE/DX = 0.0 ! ! A34 A(9,7,10) 107.3813 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.9367 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.9367 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -59.9305 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 62.1329 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0062 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 59.9305 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.0062 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.1329 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -58.4978 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 58.4978 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.9306 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 179.4327 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -63.5716 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.9306 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 63.5716 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -179.4327 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -60.4685 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 60.4685 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 58.0859 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 177.6174 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -61.4456 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -58.0859 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 61.4456 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -177.6174 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(12,4,5,6) 58.4477 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -58.4477 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,9) -59.0355 -DE/DX = 0.0 ! ! D35 D(5,6,7,10) 59.0355 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(11,6,7,9) 120.9645 -DE/DX = 0.0 ! ! D38 D(11,6,7,10) -120.9645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088038 0.000000 0.051745 2 6 0 0.078407 0.000000 1.581319 3 6 0 1.486580 0.000000 2.184316 4 6 0 1.458692 0.000000 3.700224 5 8 0 2.826807 -0.000000 4.172060 6 6 0 2.996872 -0.000000 5.510751 7 6 0 4.459961 -0.000000 5.871834 8 1 0 4.566800 -0.000000 6.953611 9 1 0 4.948702 -0.879646 5.448812 10 1 0 4.948702 0.879646 5.448812 11 8 0 2.083776 -0.000000 6.298747 12 1 0 0.951784 0.881737 4.098134 13 1 0 0.951784 -0.881737 4.098134 14 1 0 2.039854 -0.877946 1.835929 15 1 0 2.039854 0.877946 1.835929 16 1 0 -0.472236 0.875406 1.942189 17 1 0 -0.472236 -0.875406 1.942189 18 1 0 -0.927093 0.000000 -0.351203 19 1 0 0.601325 0.882277 -0.339932 20 1 0 0.601325 -0.882277 -0.339932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529604 0.000000 3 C 2.550251 1.531848 0.000000 4 C 3.897447 2.528823 1.516165 0.000000 5 O 4.947510 3.776989 2.397360 1.447194 0.000000 6 C 6.185633 4.894678 3.653238 2.375712 1.349450 7 C 7.279227 6.132417 4.736959 3.704525 2.357206 8 H 8.227701 7.000514 5.677493 4.499429 3.280945 9 H 7.316295 6.281008 4.839112 4.001439 2.627986 10 H 7.316295 6.281008 4.839112 4.001439 2.627986 11 O 6.558049 5.125976 4.157546 2.672649 2.252752 12 H 4.230459 2.806172 2.173975 1.092130 2.073316 13 H 4.230459 2.806172 2.173975 1.092130 2.073316 14 H 2.786339 2.163999 1.094657 2.141060 2.616791 15 H 2.786339 2.163999 1.094657 2.141060 2.616791 16 H 2.157317 1.095340 2.159148 2.754180 4.077052 17 H 2.157317 1.095340 2.159148 2.754180 4.077052 18 H 1.092180 2.178456 3.500668 4.701705 5.878068 19 H 1.093292 2.177857 2.816721 4.223311 5.107764 20 H 1.093292 2.177857 2.816721 4.223311 5.107764 6 7 8 9 10 6 C 0.000000 7 C 1.506987 0.000000 8 H 2.132257 1.087040 0.000000 9 H 2.141788 1.091601 1.784389 0.000000 10 H 2.141788 1.091601 1.784389 1.759293 0.000000 11 O 1.206103 2.414231 2.567928 3.115120 3.115120 12 H 2.637296 4.028744 4.690368 4.571888 4.218968 13 H 2.637296 4.028744 4.690368 4.218968 4.571888 14 H 3.897562 4.787091 5.774679 4.638354 4.960187 15 H 3.897562 4.787091 5.774679 4.960187 4.638354 16 H 5.053284 6.366712 7.160487 6.690530 6.456238 17 H 5.053284 6.366712 7.160487 6.456238 6.690530 18 H 7.054077 8.230829 9.140195 8.302947 8.302947 19 H 6.383380 7.365699 8.348603 7.450746 7.239424 20 H 6.383380 7.365699 8.348603 7.239424 7.450746 11 12 13 14 15 11 O 0.000000 12 H 2.627083 0.000000 13 H 2.627083 1.763474 0.000000 14 H 4.548568 3.065608 2.510276 0.000000 15 H 4.548568 2.510276 3.065608 1.755891 0.000000 16 H 5.126318 2.583790 3.124657 3.065311 2.514338 17 H 5.126318 3.124657 2.583790 2.514338 3.065311 18 H 7.299806 4.909607 4.909607 3.789078 3.789078 19 H 6.859164 4.451882 4.788632 3.146763 2.608400 20 H 6.859164 4.788632 4.451882 2.608400 3.146763 16 17 18 19 20 16 H 0.000000 17 H 1.750811 0.000000 18 H 2.496573 2.496573 0.000000 19 H 2.522034 3.074094 1.764824 0.000000 20 H 3.074094 2.522034 1.764824 1.764553 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.868932 -0.938799 -0.000000 2 6 0 2.384866 -1.309254 0.000000 3 6 0 1.466476 -0.083236 -0.000000 4 6 0 0.000000 -0.468207 0.000000 5 8 0 -0.781479 0.749849 -0.000000 6 6 0 -2.122479 0.599073 0.000000 7 6 0 -2.818757 1.935564 -0.000000 8 1 0 -3.895179 1.784001 -0.000000 9 1 0 -2.523073 2.510356 0.879646 10 1 0 -2.523073 2.510356 -0.879646 11 8 0 -2.672642 -0.474241 0.000000 12 1 0 -0.266994 -1.054724 -0.881737 13 1 0 -0.266994 -1.054724 0.881737 14 1 0 1.674402 0.536645 0.877946 15 1 0 1.674402 0.536645 -0.877946 16 1 0 2.164191 -1.929525 -0.875406 17 1 0 2.164191 -1.929525 0.875406 18 1 0 4.500139 -1.830110 0.000000 19 1 0 4.128363 -0.347553 -0.882277 20 1 0 4.128363 -0.347553 0.882277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0560414 0.7080687 0.6565254 ********************************************************************** 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') (A') 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(A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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 -- -19.16837 -19.11110 -10.30216 -10.22743 -10.18103 Alpha occ. eigenvalues -- -10.17549 -10.17461 -10.16445 -1.10826 -1.02206 Alpha occ. eigenvalues -- -0.81398 -0.76857 -0.72835 -0.65180 -0.59477 Alpha occ. eigenvalues -- -0.57062 -0.50708 -0.49685 -0.47813 -0.47008 Alpha occ. eigenvalues -- -0.43658 -0.43507 -0.41406 -0.40972 -0.39199 Alpha occ. eigenvalues -- -0.36857 -0.36409 -0.34946 -0.34740 -0.33897 Alpha occ. eigenvalues -- -0.30965 -0.28081 Alpha virt. eigenvalues -- 0.00183 0.00202 0.00923 0.02069 0.02718 Alpha virt. eigenvalues -- 0.03094 0.04576 0.05286 0.05633 0.05927 Alpha virt. eigenvalues -- 0.06635 0.06959 0.07690 0.08768 0.09382 Alpha virt. eigenvalues -- 0.10039 0.10783 0.10893 0.12306 0.13525 Alpha virt. eigenvalues -- 0.14659 0.14838 0.15320 0.16399 0.16885 Alpha virt. eigenvalues -- 0.17300 0.17392 0.18754 0.19316 0.19787 Alpha virt. eigenvalues -- 0.20547 0.21169 0.22454 0.23622 0.23793 Alpha virt. eigenvalues -- 0.23917 0.24463 0.26246 0.27163 0.27542 Alpha virt. eigenvalues -- 0.27764 0.27774 0.28892 0.29425 0.30289 Alpha virt. eigenvalues -- 0.31527 0.32797 0.34370 0.35912 0.38374 Alpha virt. eigenvalues -- 0.39379 0.39642 0.40025 0.41378 0.43739 Alpha virt. eigenvalues -- 0.44708 0.46364 0.47406 0.47701 0.49884 Alpha virt. eigenvalues -- 0.51020 0.52761 0.52823 0.55098 0.55563 Alpha virt. eigenvalues -- 0.57564 0.57944 0.59605 0.60022 0.60626 Alpha virt. eigenvalues -- 0.62268 0.62505 0.63607 0.63954 0.64341 Alpha virt. eigenvalues -- 0.67130 0.68255 0.68903 0.70500 0.72028 Alpha virt. eigenvalues -- 0.72519 0.73647 0.75133 0.77161 0.79470 Alpha virt. eigenvalues -- 0.79884 0.79942 0.87052 0.87588 0.89335 Alpha virt. eigenvalues -- 0.89507 0.90320 0.90589 0.93409 0.95458 Alpha virt. eigenvalues -- 0.99121 0.99371 0.99889 1.04422 1.05173 Alpha virt. eigenvalues -- 1.08062 1.08688 1.09084 1.09942 1.11552 Alpha virt. eigenvalues -- 1.14589 1.17392 1.18907 1.19878 1.20898 Alpha virt. eigenvalues -- 1.23161 1.23174 1.25506 1.26722 1.27843 Alpha virt. eigenvalues -- 1.30147 1.32727 1.33296 1.38073 1.40786 Alpha virt. eigenvalues -- 1.43691 1.44012 1.46549 1.49782 1.53377 Alpha virt. eigenvalues -- 1.55057 1.56354 1.57082 1.65669 1.68255 Alpha virt. eigenvalues -- 1.68378 1.69352 1.70513 1.73055 1.73904 Alpha virt. eigenvalues -- 1.77597 1.78354 1.85098 1.87764 1.91242 Alpha virt. eigenvalues -- 1.93685 1.97741 1.97779 2.04876 2.05241 Alpha virt. eigenvalues -- 2.07450 2.13558 2.16782 2.17021 2.19827 Alpha virt. eigenvalues -- 2.20599 2.22830 2.23018 2.23512 2.23685 Alpha virt. eigenvalues -- 2.28326 2.31010 2.33469 2.33928 2.36070 Alpha virt. eigenvalues -- 2.36242 2.38785 2.40416 2.42251 2.43841 Alpha virt. eigenvalues -- 2.47285 2.47555 2.49721 2.55343 2.57054 Alpha virt. eigenvalues -- 2.59052 2.62451 2.64105 2.65823 2.68279 Alpha virt. eigenvalues -- 2.68488 2.70767 2.71411 2.72942 2.81260 Alpha virt. eigenvalues -- 2.83561 2.86076 2.87944 2.91088 2.92889 Alpha virt. eigenvalues -- 2.95534 3.14104 3.15963 3.17686 3.23903 Alpha virt. eigenvalues -- 3.24710 3.25086 3.29174 3.29951 3.30827 Alpha virt. eigenvalues -- 3.32209 3.34001 3.34609 3.35581 3.41815 Alpha virt. eigenvalues -- 3.43603 3.45413 3.46331 3.50020 3.50999 Alpha virt. eigenvalues -- 3.51089 3.52297 3.56424 3.57402 3.58075 Alpha virt. eigenvalues -- 3.59310 3.60271 3.63024 3.64523 3.66168 Alpha virt. eigenvalues -- 3.70134 3.72858 3.80843 3.83980 3.94831 Alpha virt. eigenvalues -- 4.11407 4.19300 4.19792 4.21982 4.23056 Alpha virt. eigenvalues -- 4.23952 4.27293 4.29877 4.37585 4.39151 Alpha virt. eigenvalues -- 4.49562 4.56853 5.01378 5.06787 5.29008 Alpha virt. eigenvalues -- 5.39299 5.78206 6.08832 6.77819 6.88731 Alpha virt. eigenvalues -- 6.94645 7.01510 7.02660 7.12454 7.22155 Alpha virt. eigenvalues -- 7.25855 7.44466 7.49646 23.88034 23.94869 Alpha virt. eigenvalues -- 23.97150 23.99109 24.03979 24.15301 49.99888 Alpha virt. eigenvalues -- 50.00611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294270 0.063724 0.131476 -0.170252 0.002080 -0.002623 2 C 0.063724 5.309525 -0.184608 0.292137 0.021199 -0.004507 3 C 0.131476 -0.184608 6.260830 -0.834668 -0.067887 -0.018199 4 C -0.170252 0.292137 -0.834668 6.164571 0.097021 -0.087042 5 O 0.002080 0.021199 -0.067887 0.097021 8.357786 0.220688 6 C -0.002623 -0.004507 -0.018199 -0.087042 0.220688 4.895599 7 C 0.001109 0.000877 0.006742 -0.042766 -0.087596 0.055082 8 H 0.000002 -0.000042 0.000589 -0.004184 0.007326 -0.086846 9 H -0.000014 -0.000369 0.000263 0.000568 0.000244 -0.016878 10 H -0.000014 -0.000369 0.000263 0.000568 0.000244 -0.016878 11 O 0.000773 0.009496 0.044409 -0.070135 -0.069403 0.376815 12 H -0.002053 -0.014399 -0.051397 0.440239 -0.039198 0.004705 13 H -0.002053 -0.014399 -0.051397 0.440239 -0.039198 0.004705 14 H 0.008258 -0.071573 0.501081 -0.086196 0.000774 -0.003237 15 H 0.008258 -0.071573 0.501081 -0.086196 0.000774 -0.003237 16 H -0.030867 0.424070 -0.041412 -0.013656 -0.000605 -0.000778 17 H -0.030867 0.424070 -0.041412 -0.013656 -0.000605 -0.000778 18 H 0.395543 -0.037640 0.018307 0.002245 0.000047 0.000027 19 H 0.429014 -0.045864 -0.012475 -0.001199 -0.000030 -0.000041 20 H 0.429014 -0.045864 -0.012475 -0.001199 -0.000030 -0.000041 7 8 9 10 11 12 1 C 0.001109 0.000002 -0.000014 -0.000014 0.000773 -0.002053 2 C 0.000877 -0.000042 -0.000369 -0.000369 0.009496 -0.014399 3 C 0.006742 0.000589 0.000263 0.000263 0.044409 -0.051397 4 C -0.042766 -0.004184 0.000568 0.000568 -0.070135 0.440239 5 O -0.087596 0.007326 0.000244 0.000244 -0.069403 -0.039198 6 C 0.055082 -0.086846 -0.016878 -0.016878 0.376815 0.004705 7 C 5.342850 0.468551 0.384859 0.384859 0.014215 0.003385 8 H 0.468551 0.517146 -0.025245 -0.025245 0.000694 0.000042 9 H 0.384859 -0.025245 0.542909 -0.026928 0.000491 -0.000048 10 H 0.384859 -0.025245 -0.026928 0.542909 0.000491 0.000001 11 O 0.014215 0.000694 0.000491 0.000491 8.140085 0.003077 12 H 0.003385 0.000042 -0.000048 0.000001 0.003077 0.563651 13 H 0.003385 0.000042 0.000001 -0.000048 0.003077 -0.043089 14 H -0.001829 0.000002 -0.000037 0.000006 -0.000096 0.007437 15 H -0.001829 0.000002 0.000006 -0.000037 -0.000096 -0.007466 16 H -0.000263 0.000000 0.000000 0.000000 -0.000055 0.003951 17 H -0.000263 0.000000 0.000000 0.000000 -0.000055 -0.000170 18 H 0.000004 -0.000000 -0.000000 -0.000000 0.000001 -0.000004 19 H -0.000035 0.000000 0.000000 0.000000 -0.000001 0.000071 20 H -0.000035 0.000000 0.000000 0.000000 -0.000001 -0.000014 13 14 15 16 17 18 1 C -0.002053 0.008258 0.008258 -0.030867 -0.030867 0.395543 2 C -0.014399 -0.071573 -0.071573 0.424070 0.424070 -0.037640 3 C -0.051397 0.501081 0.501081 -0.041412 -0.041412 0.018307 4 C 0.440239 -0.086196 -0.086196 -0.013656 -0.013656 0.002245 5 O -0.039198 0.000774 0.000774 -0.000605 -0.000605 0.000047 6 C 0.004705 -0.003237 -0.003237 -0.000778 -0.000778 0.000027 7 C 0.003385 -0.001829 -0.001829 -0.000263 -0.000263 0.000004 8 H 0.000042 0.000002 0.000002 0.000000 0.000000 -0.000000 9 H 0.000001 -0.000037 0.000006 0.000000 0.000000 -0.000000 10 H -0.000048 0.000006 -0.000037 0.000000 0.000000 -0.000000 11 O 0.003077 -0.000096 -0.000096 -0.000055 -0.000055 0.000001 12 H -0.043089 0.007437 -0.007466 0.003951 -0.000170 -0.000004 13 H 0.563651 -0.007466 0.007437 -0.000170 0.003951 -0.000004 14 H -0.007466 0.586157 -0.044810 0.008626 -0.008473 -0.000174 15 H 0.007437 -0.044810 0.586157 -0.008473 0.008626 -0.000174 16 H -0.000170 0.008626 -0.008473 0.608194 -0.046129 -0.005164 17 H 0.003951 -0.008473 0.008626 -0.046129 0.608194 -0.005164 18 H -0.000004 -0.000174 -0.000174 -0.005164 -0.005164 0.573056 19 H -0.000014 -0.000417 0.003753 -0.007780 0.008103 -0.029043 20 H 0.000071 0.003753 -0.000417 0.008103 -0.007780 -0.029043 19 20 1 C 0.429014 0.429014 2 C -0.045864 -0.045864 3 C -0.012475 -0.012475 4 C -0.001199 -0.001199 5 O -0.000030 -0.000030 6 C -0.000041 -0.000041 7 C -0.000035 -0.000035 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 O -0.000001 -0.000001 12 H 0.000071 -0.000014 13 H -0.000014 0.000071 14 H -0.000417 0.003753 15 H 0.003753 -0.000417 16 H -0.007780 0.008103 17 H 0.008103 -0.007780 18 H -0.029043 -0.029043 19 H 0.576333 -0.035857 20 H -0.035857 0.576333 Mulliken charges: 1 1 C -0.524777 2 C -0.053888 3 C -0.149110 4 C -0.026441 5 O -0.403632 6 C 0.683465 7 C -0.531302 8 H 0.147167 9 H 0.140177 10 H 0.140177 11 O -0.453782 12 H 0.131277 13 H 0.131277 14 H 0.108215 15 H 0.108215 16 H 0.102408 17 H 0.102408 18 H 0.117179 19 H 0.115481 20 H 0.115481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.176635 2 C 0.150928 3 C 0.067321 4 C 0.236114 5 O -0.403632 6 C 0.683465 7 C -0.103780 11 O -0.453782 Electronic spatial extent (au): = 1742.5418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7647 Y= 1.2562 Z= -0.0000 Tot= 2.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2356 YY= -49.4565 ZZ= -49.1110 XY= -7.5887 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3013 YY= 1.4779 ZZ= 1.8234 XY= -7.5887 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6184 YYY= 5.7234 ZZZ= -0.0000 XYY= -8.3613 XXY= 20.5729 XXZ= 0.0000 XZZ= -4.9768 YZZ= 1.7086 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1909.2818 YYYY= -422.9138 ZZZZ= -84.7672 XXXY= 216.1490 XXXZ= 0.0000 YYYX= 266.2660 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -364.1256 XXZZ= -320.2586 YYZZ= -80.5886 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 92.6972 N-N= 3.760675414457D+02 E-N=-1.653994882841D+03 KE= 3.848460081242D+02 Symmetry A' KE= 3.663864256333D+02 Symmetry A" KE= 1.845958249094D+01 B after Tr= -0.011304 -0.000000 0.020030 Rot= 0.999994 -0.000000 -0.003506 -0.000000 Ang= -0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,7,A9,8,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52960436 B2=1.53184766 B3=1.5161648 B4=1.44719387 B5=1.34944974 B6=1.50698744 B7=1.08703998 B8=1.09160093 B9=1.09160093 B10=1.20610251 B11=1.09212986 B12=1.09212986 B13=1.09465735 B14=1.09465735 B15=1.09533981 B16=1.09533981 B17=1.09218035 B18=1.09329216 B19=1.09329216 A1=112.82044249 A2=112.12722482 A3=107.97432332 A4=116.26825513 A5=111.10323678 A6=109.50364739 A7=109.98861998 A8=109.98861998 A9=125.34274063 A10=111.88956301 A11=111.88956301 A12=109.836942 A13=109.836942 A14=109.42772669 A15=109.42772669 A16=111.28946304 A17=111.17414582 A18=111.17414582 D1=180. D2=180. D3=180. D4=180. D5=180. D6=-59.0354672 D7=59.0354672 D8=0. D9=-60.46850389 D10=60.46850389 D11=-58.49784592 D12=58.49784592 D13=122.06330902 D14=-122.06330902 D15=180. D16=-59.93045196 D17=59.93045196 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H12O2\BESSELMAN\24-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H12O2 n -butyl acetate\\0,1\C,0.0880375307,0.,0.0517453231\C,0.0784067865,0.,1 .5813193601\C,1.4865801176,0.,2.1843161459\C,1.4586915289,0.,3.7002244 306\O,2.8268074015,0.,4.1720602583\C,2.9968720882,0.,5.5107508843\C,4. 459961398,0.,5.8718337406\H,4.5668002371,0.,6.9536106907\H,4.948702404 1,-0.8796463668,5.4488123697\H,4.9487024041,0.8796463668,5.4488123697\ O,2.0837757455,0.,6.2987472904\H,0.9517837454,0.8817369304,4.098134106 6\H,0.9517837454,-0.8817369304,4.0981341066\H,2.0398541888,-0.87794570 26,1.8359286234\H,2.0398541888,0.8779457026,1.8359286234\H,-0.47223622 83,0.8754055311,1.9421887698\H,-0.4722362283,-0.8754055311,1.942188769 8\H,-0.9270933264,0.,-0.3512028744\H,0.6013254173,0.8822767045,-0.3399 31977\H,0.6013254173,-0.8822767045,-0.339931977\\Version=ES64L-G16RevC .01\State=1-A'\HF=-386.4616206\RMSD=3.833e-09\RMSF=8.031e-05\Dipole=0. 3163644,0.,-0.7913593\Quadrupole=3.4893425,1.3556371,-4.8449796,0.,4.1 98034,0.\PG=CS [SG(C6H2O2),X(H10)]\\@ The archive entry for this job was punched. Sorry, no quote for you today! Job cpu time: 0 days 0 hours 13 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 13 minutes 59.2 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:19:49 2024. 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-1704971/198985/Gau-1556362.chk" ----------------------- C6H12O2 n-butyl acetate ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0880375307,0.,0.0517453231 C,0,0.0784067865,0.,1.5813193601 C,0,1.4865801176,0.,2.1843161459 C,0,1.4586915289,0.,3.7002244306 O,0,2.8268074015,0.,4.1720602583 C,0,2.9968720882,0.,5.5107508843 C,0,4.459961398,0.,5.8718337406 H,0,4.5668002371,0.,6.9536106907 H,0,4.9487024041,-0.8796463668,5.4488123697 H,0,4.9487024041,0.8796463668,5.4488123697 O,0,2.0837757455,0.,6.2987472904 H,0,0.9517837454,0.8817369304,4.0981341066 H,0,0.9517837454,-0.8817369304,4.0981341066 H,0,2.0398541888,-0.8779457026,1.8359286234 H,0,2.0398541888,0.8779457026,1.8359286234 H,0,-0.4722362283,0.8754055311,1.9421887698 H,0,-0.4722362283,-0.8754055311,1.9421887698 H,0,-0.9270933264,0.,-0.3512028744 H,0,0.6013254173,0.8822767045,-0.339931977 H,0,0.6013254173,-0.8822767045,-0.339931977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5318 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0953 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5162 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4472 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3494 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.507 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.2061 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.2895 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.1741 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.1741 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.7096 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.7096 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.6059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8204 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.4277 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.4277 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.4169 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.4169 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.1093 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1272 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.8369 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.8369 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.1174 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.1174 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.6484 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.9743 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 111.8896 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 111.8896 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.6627 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6627 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.6767 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.2683 calculate D2E/DX2 analytically ! ! A26 A(5,6,7) 111.1032 calculate D2E/DX2 analytically ! ! A27 A(5,6,11) 123.554 calculate D2E/DX2 analytically ! ! A28 A(7,6,11) 125.3427 calculate D2E/DX2 analytically ! ! A29 A(6,7,8) 109.5036 calculate D2E/DX2 analytically ! ! A30 A(6,7,9) 109.9886 calculate D2E/DX2 analytically ! ! A31 A(6,7,10) 109.9886 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 109.977 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 109.977 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 107.3813 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -57.9367 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 57.9367 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -59.9305 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 62.1329 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 178.0062 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 59.9305 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -178.0062 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -62.1329 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -58.4978 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 58.4978 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 57.9306 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) 179.4327 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -63.5716 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -57.9306 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 63.5716 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) -179.4327 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -60.4685 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 60.4685 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 58.0859 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,12) 177.6174 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,13) -61.4456 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -58.0859 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,12) 61.4456 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) -177.6174 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,4,5,6) 58.4477 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -58.4477 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,9) -59.0355 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,10) 59.0355 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,6,7,9) 120.9645 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,10) -120.9645 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 0.088038 -0.000000 0.051745 2 6 0 0.078407 0.000000 1.581319 3 6 0 1.486580 -0.000000 2.184316 4 6 0 1.458692 0.000000 3.700224 5 8 0 2.826807 -0.000000 4.172060 6 6 0 2.996872 -0.000000 5.510751 7 6 0 4.459961 -0.000000 5.871834 8 1 0 4.566800 -0.000000 6.953611 9 1 0 4.948702 -0.879646 5.448812 10 1 0 4.948702 0.879646 5.448812 11 8 0 2.083776 0.000000 6.298747 12 1 0 0.951784 0.881737 4.098134 13 1 0 0.951784 -0.881737 4.098134 14 1 0 2.039854 -0.877946 1.835929 15 1 0 2.039854 0.877946 1.835929 16 1 0 -0.472236 0.875406 1.942189 17 1 0 -0.472236 -0.875406 1.942189 18 1 0 -0.927093 0.000000 -0.351203 19 1 0 0.601325 0.882277 -0.339932 20 1 0 0.601325 -0.882277 -0.339932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529604 0.000000 3 C 2.550251 1.531848 0.000000 4 C 3.897447 2.528823 1.516165 0.000000 5 O 4.947510 3.776989 2.397360 1.447194 0.000000 6 C 6.185633 4.894678 3.653238 2.375712 1.349450 7 C 7.279227 6.132417 4.736959 3.704525 2.357206 8 H 8.227701 7.000514 5.677493 4.499429 3.280945 9 H 7.316295 6.281008 4.839112 4.001439 2.627986 10 H 7.316295 6.281008 4.839112 4.001439 2.627986 11 O 6.558049 5.125976 4.157546 2.672649 2.252752 12 H 4.230459 2.806172 2.173975 1.092130 2.073316 13 H 4.230459 2.806172 2.173975 1.092130 2.073316 14 H 2.786339 2.163999 1.094657 2.141060 2.616791 15 H 2.786339 2.163999 1.094657 2.141060 2.616791 16 H 2.157317 1.095340 2.159148 2.754180 4.077052 17 H 2.157317 1.095340 2.159148 2.754180 4.077052 18 H 1.092180 2.178456 3.500668 4.701705 5.878068 19 H 1.093292 2.177857 2.816721 4.223311 5.107764 20 H 1.093292 2.177857 2.816721 4.223311 5.107764 6 7 8 9 10 6 C 0.000000 7 C 1.506987 0.000000 8 H 2.132257 1.087040 0.000000 9 H 2.141788 1.091601 1.784389 0.000000 10 H 2.141788 1.091601 1.784389 1.759293 0.000000 11 O 1.206103 2.414231 2.567928 3.115120 3.115120 12 H 2.637296 4.028744 4.690368 4.571888 4.218968 13 H 2.637296 4.028744 4.690368 4.218968 4.571888 14 H 3.897562 4.787091 5.774679 4.638354 4.960187 15 H 3.897562 4.787091 5.774679 4.960187 4.638354 16 H 5.053284 6.366712 7.160487 6.690530 6.456238 17 H 5.053284 6.366712 7.160487 6.456238 6.690530 18 H 7.054077 8.230829 9.140195 8.302947 8.302947 19 H 6.383380 7.365699 8.348603 7.450746 7.239424 20 H 6.383380 7.365699 8.348603 7.239424 7.450746 11 12 13 14 15 11 O 0.000000 12 H 2.627083 0.000000 13 H 2.627083 1.763474 0.000000 14 H 4.548568 3.065608 2.510276 0.000000 15 H 4.548568 2.510276 3.065608 1.755891 0.000000 16 H 5.126318 2.583790 3.124657 3.065311 2.514338 17 H 5.126318 3.124657 2.583790 2.514338 3.065311 18 H 7.299806 4.909607 4.909607 3.789078 3.789078 19 H 6.859164 4.451882 4.788632 3.146763 2.608400 20 H 6.859164 4.788632 4.451882 2.608400 3.146763 16 17 18 19 20 16 H 0.000000 17 H 1.750811 0.000000 18 H 2.496573 2.496573 0.000000 19 H 2.522034 3.074094 1.764824 0.000000 20 H 3.074094 2.522034 1.764824 1.764553 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 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 3.868932 -0.938799 0.000000 2 6 0 2.384866 -1.309254 0.000000 3 6 0 1.466476 -0.083236 0.000000 4 6 0 0.000000 -0.468207 -0.000000 5 8 0 -0.781479 0.749849 -0.000000 6 6 0 -2.122479 0.599073 -0.000000 7 6 0 -2.818757 1.935564 -0.000000 8 1 0 -3.895179 1.784001 -0.000000 9 1 0 -2.523073 2.510356 0.879646 10 1 0 -2.523073 2.510356 -0.879646 11 8 0 -2.672642 -0.474241 -0.000000 12 1 0 -0.266994 -1.054724 -0.881737 13 1 0 -0.266994 -1.054724 0.881737 14 1 0 1.674402 0.536645 0.877946 15 1 0 1.674402 0.536645 -0.877946 16 1 0 2.164191 -1.929525 -0.875406 17 1 0 2.164191 -1.929525 0.875406 18 1 0 4.500139 -1.830110 0.000000 19 1 0 4.128363 -0.347553 -0.882277 20 1 0 4.128363 -0.347553 0.882277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0560414 0.7080687 0.6565254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 96 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.0675414457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 288 RedAO= T EigKep= 7.92D-06 NBF= 192 96 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 192 96 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198985/Gau-1556362.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') (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') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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) = -386.461620553 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 288 NOA= 32 NOB= 32 NVA= 256 NVB= 256 **** Warning!!: The largest alpha MO coefficient is 0.94840199D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.71D-14 2.08D-09 XBig12= 5.44D+01 2.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.71D-14 2.08D-09 XBig12= 8.07D+00 1.13D+00. 48 vectors produced by pass 2 Test12= 1.71D-14 2.08D-09 XBig12= 1.62D-01 6.67D-02. 48 vectors produced by pass 3 Test12= 1.71D-14 2.08D-09 XBig12= 7.44D-04 4.09D-03. 48 vectors produced by pass 4 Test12= 1.71D-14 2.08D-09 XBig12= 2.30D-06 1.80D-04. 41 vectors produced by pass 5 Test12= 1.71D-14 2.08D-09 XBig12= 4.07D-09 6.62D-06. 12 vectors produced by pass 6 Test12= 1.71D-14 2.08D-09 XBig12= 5.03D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 1.71D-14 2.08D-09 XBig12= 5.08D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 296 with 48 vectors. Isotropic polarizability for W= 0.000000 81.59 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') (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') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (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 -- -19.16837 -19.11110 -10.30216 -10.22743 -10.18103 Alpha occ. eigenvalues -- -10.17549 -10.17461 -10.16445 -1.10826 -1.02206 Alpha occ. eigenvalues -- -0.81398 -0.76857 -0.72835 -0.65180 -0.59477 Alpha occ. eigenvalues -- -0.57062 -0.50708 -0.49685 -0.47813 -0.47008 Alpha occ. eigenvalues -- -0.43658 -0.43507 -0.41406 -0.40972 -0.39199 Alpha occ. eigenvalues -- -0.36857 -0.36409 -0.34946 -0.34740 -0.33897 Alpha occ. eigenvalues -- -0.30965 -0.28081 Alpha virt. eigenvalues -- 0.00183 0.00202 0.00923 0.02069 0.02718 Alpha virt. eigenvalues -- 0.03094 0.04576 0.05286 0.05633 0.05927 Alpha virt. eigenvalues -- 0.06635 0.06959 0.07690 0.08768 0.09382 Alpha virt. eigenvalues -- 0.10039 0.10783 0.10893 0.12306 0.13525 Alpha virt. eigenvalues -- 0.14659 0.14838 0.15320 0.16399 0.16885 Alpha virt. eigenvalues -- 0.17300 0.17392 0.18754 0.19316 0.19787 Alpha virt. eigenvalues -- 0.20547 0.21169 0.22454 0.23622 0.23793 Alpha virt. eigenvalues -- 0.23917 0.24463 0.26246 0.27163 0.27542 Alpha virt. eigenvalues -- 0.27764 0.27774 0.28892 0.29425 0.30289 Alpha virt. eigenvalues -- 0.31527 0.32797 0.34370 0.35912 0.38374 Alpha virt. eigenvalues -- 0.39379 0.39642 0.40025 0.41378 0.43739 Alpha virt. eigenvalues -- 0.44708 0.46364 0.47406 0.47701 0.49884 Alpha virt. eigenvalues -- 0.51020 0.52761 0.52823 0.55098 0.55563 Alpha virt. eigenvalues -- 0.57564 0.57944 0.59605 0.60022 0.60626 Alpha virt. eigenvalues -- 0.62268 0.62505 0.63607 0.63954 0.64341 Alpha virt. eigenvalues -- 0.67130 0.68255 0.68903 0.70500 0.72028 Alpha virt. eigenvalues -- 0.72519 0.73647 0.75133 0.77161 0.79470 Alpha virt. eigenvalues -- 0.79884 0.79942 0.87052 0.87588 0.89335 Alpha virt. eigenvalues -- 0.89507 0.90320 0.90589 0.93409 0.95458 Alpha virt. eigenvalues -- 0.99121 0.99371 0.99889 1.04422 1.05173 Alpha virt. eigenvalues -- 1.08062 1.08688 1.09084 1.09942 1.11552 Alpha virt. eigenvalues -- 1.14589 1.17392 1.18907 1.19878 1.20898 Alpha virt. eigenvalues -- 1.23161 1.23173 1.25506 1.26722 1.27843 Alpha virt. eigenvalues -- 1.30147 1.32727 1.33296 1.38073 1.40786 Alpha virt. eigenvalues -- 1.43691 1.44012 1.46549 1.49782 1.53377 Alpha virt. eigenvalues -- 1.55057 1.56354 1.57082 1.65669 1.68255 Alpha virt. eigenvalues -- 1.68378 1.69352 1.70513 1.73055 1.73904 Alpha virt. eigenvalues -- 1.77597 1.78354 1.85098 1.87764 1.91242 Alpha virt. eigenvalues -- 1.93685 1.97741 1.97779 2.04876 2.05241 Alpha virt. eigenvalues -- 2.07450 2.13558 2.16782 2.17021 2.19827 Alpha virt. eigenvalues -- 2.20599 2.22830 2.23018 2.23512 2.23685 Alpha virt. eigenvalues -- 2.28326 2.31010 2.33469 2.33928 2.36070 Alpha virt. eigenvalues -- 2.36242 2.38785 2.40416 2.42251 2.43841 Alpha virt. eigenvalues -- 2.47285 2.47555 2.49721 2.55343 2.57054 Alpha virt. eigenvalues -- 2.59052 2.62451 2.64105 2.65823 2.68279 Alpha virt. eigenvalues -- 2.68488 2.70767 2.71411 2.72942 2.81260 Alpha virt. eigenvalues -- 2.83561 2.86076 2.87944 2.91088 2.92889 Alpha virt. eigenvalues -- 2.95534 3.14104 3.15963 3.17686 3.23903 Alpha virt. eigenvalues -- 3.24710 3.25086 3.29174 3.29951 3.30827 Alpha virt. eigenvalues -- 3.32209 3.34001 3.34609 3.35581 3.41815 Alpha virt. eigenvalues -- 3.43603 3.45413 3.46331 3.50020 3.50999 Alpha virt. eigenvalues -- 3.51089 3.52297 3.56424 3.57402 3.58075 Alpha virt. eigenvalues -- 3.59310 3.60271 3.63024 3.64523 3.66168 Alpha virt. eigenvalues -- 3.70134 3.72858 3.80843 3.83980 3.94831 Alpha virt. eigenvalues -- 4.11407 4.19300 4.19792 4.21982 4.23056 Alpha virt. eigenvalues -- 4.23952 4.27293 4.29877 4.37585 4.39151 Alpha virt. eigenvalues -- 4.49562 4.56853 5.01378 5.06787 5.29008 Alpha virt. eigenvalues -- 5.39299 5.78206 6.08832 6.77819 6.88731 Alpha virt. eigenvalues -- 6.94645 7.01510 7.02660 7.12454 7.22155 Alpha virt. eigenvalues -- 7.25855 7.44466 7.49646 23.88034 23.94869 Alpha virt. eigenvalues -- 23.97150 23.99109 24.03979 24.15301 49.99888 Alpha virt. eigenvalues -- 50.00611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294271 0.063724 0.131476 -0.170253 0.002080 -0.002623 2 C 0.063724 5.309525 -0.184608 0.292137 0.021199 -0.004507 3 C 0.131476 -0.184608 6.260829 -0.834668 -0.067887 -0.018199 4 C -0.170253 0.292137 -0.834668 6.164571 0.097021 -0.087042 5 O 0.002080 0.021199 -0.067887 0.097021 8.357786 0.220688 6 C -0.002623 -0.004507 -0.018199 -0.087042 0.220688 4.895599 7 C 0.001109 0.000877 0.006742 -0.042766 -0.087595 0.055082 8 H 0.000002 -0.000042 0.000589 -0.004184 0.007326 -0.086846 9 H -0.000014 -0.000369 0.000263 0.000568 0.000244 -0.016878 10 H -0.000014 -0.000369 0.000263 0.000568 0.000244 -0.016878 11 O 0.000773 0.009496 0.044409 -0.070135 -0.069403 0.376815 12 H -0.002053 -0.014399 -0.051397 0.440239 -0.039198 0.004705 13 H -0.002053 -0.014399 -0.051397 0.440239 -0.039198 0.004705 14 H 0.008258 -0.071573 0.501081 -0.086196 0.000774 -0.003237 15 H 0.008258 -0.071573 0.501081 -0.086196 0.000774 -0.003237 16 H -0.030867 0.424070 -0.041412 -0.013656 -0.000605 -0.000778 17 H -0.030867 0.424070 -0.041412 -0.013656 -0.000605 -0.000778 18 H 0.395543 -0.037640 0.018307 0.002245 0.000047 0.000027 19 H 0.429014 -0.045864 -0.012475 -0.001199 -0.000030 -0.000041 20 H 0.429014 -0.045864 -0.012475 -0.001199 -0.000030 -0.000041 7 8 9 10 11 12 1 C 0.001109 0.000002 -0.000014 -0.000014 0.000773 -0.002053 2 C 0.000877 -0.000042 -0.000369 -0.000369 0.009496 -0.014399 3 C 0.006742 0.000589 0.000263 0.000263 0.044409 -0.051397 4 C -0.042766 -0.004184 0.000568 0.000568 -0.070135 0.440239 5 O -0.087595 0.007326 0.000244 0.000244 -0.069403 -0.039198 6 C 0.055082 -0.086846 -0.016878 -0.016878 0.376815 0.004705 7 C 5.342850 0.468551 0.384859 0.384859 0.014215 0.003385 8 H 0.468551 0.517146 -0.025245 -0.025245 0.000694 0.000042 9 H 0.384859 -0.025245 0.542909 -0.026928 0.000491 -0.000048 10 H 0.384859 -0.025245 -0.026928 0.542909 0.000491 0.000001 11 O 0.014215 0.000694 0.000491 0.000491 8.140085 0.003077 12 H 0.003385 0.000042 -0.000048 0.000001 0.003077 0.563651 13 H 0.003385 0.000042 0.000001 -0.000048 0.003077 -0.043089 14 H -0.001829 0.000002 -0.000037 0.000006 -0.000096 0.007437 15 H -0.001829 0.000002 0.000006 -0.000037 -0.000096 -0.007466 16 H -0.000263 0.000000 0.000000 0.000000 -0.000055 0.003951 17 H -0.000263 0.000000 0.000000 0.000000 -0.000055 -0.000170 18 H 0.000004 -0.000000 -0.000000 -0.000000 0.000001 -0.000004 19 H -0.000035 0.000000 0.000000 0.000000 -0.000001 0.000071 20 H -0.000035 0.000000 0.000000 0.000000 -0.000001 -0.000014 13 14 15 16 17 18 1 C -0.002053 0.008258 0.008258 -0.030867 -0.030867 0.395543 2 C -0.014399 -0.071573 -0.071573 0.424070 0.424070 -0.037640 3 C -0.051397 0.501081 0.501081 -0.041412 -0.041412 0.018307 4 C 0.440239 -0.086196 -0.086196 -0.013656 -0.013656 0.002245 5 O -0.039198 0.000774 0.000774 -0.000605 -0.000605 0.000047 6 C 0.004705 -0.003237 -0.003237 -0.000778 -0.000778 0.000027 7 C 0.003385 -0.001829 -0.001829 -0.000263 -0.000263 0.000004 8 H 0.000042 0.000002 0.000002 0.000000 0.000000 -0.000000 9 H 0.000001 -0.000037 0.000006 0.000000 0.000000 -0.000000 10 H -0.000048 0.000006 -0.000037 0.000000 0.000000 -0.000000 11 O 0.003077 -0.000096 -0.000096 -0.000055 -0.000055 0.000001 12 H -0.043089 0.007437 -0.007466 0.003951 -0.000170 -0.000004 13 H 0.563651 -0.007466 0.007437 -0.000170 0.003951 -0.000004 14 H -0.007466 0.586157 -0.044810 0.008626 -0.008473 -0.000174 15 H 0.007437 -0.044810 0.586157 -0.008473 0.008626 -0.000174 16 H -0.000170 0.008626 -0.008473 0.608194 -0.046129 -0.005164 17 H 0.003951 -0.008473 0.008626 -0.046129 0.608194 -0.005164 18 H -0.000004 -0.000174 -0.000174 -0.005164 -0.005164 0.573056 19 H -0.000014 -0.000417 0.003753 -0.007780 0.008103 -0.029043 20 H 0.000071 0.003753 -0.000417 0.008103 -0.007780 -0.029043 19 20 1 C 0.429014 0.429014 2 C -0.045864 -0.045864 3 C -0.012475 -0.012475 4 C -0.001199 -0.001199 5 O -0.000030 -0.000030 6 C -0.000041 -0.000041 7 C -0.000035 -0.000035 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 O -0.000001 -0.000001 12 H 0.000071 -0.000014 13 H -0.000014 0.000071 14 H -0.000417 0.003753 15 H 0.003753 -0.000417 16 H -0.007780 0.008103 17 H 0.008103 -0.007780 18 H -0.029043 -0.029043 19 H 0.576333 -0.035857 20 H -0.035857 0.576333 Mulliken charges: 1 1 C -0.524777 2 C -0.053888 3 C -0.149110 4 C -0.026441 5 O -0.403632 6 C 0.683465 7 C -0.531302 8 H 0.147168 9 H 0.140178 10 H 0.140178 11 O -0.453782 12 H 0.131277 13 H 0.131277 14 H 0.108215 15 H 0.108215 16 H 0.102408 17 H 0.102408 18 H 0.117179 19 H 0.115482 20 H 0.115482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.176635 2 C 0.150928 3 C 0.067321 4 C 0.236114 5 O -0.403632 6 C 0.683465 7 C -0.103780 11 O -0.453782 APT charges: 1 1 C 0.078024 2 C 0.124023 3 C 0.068956 4 C 0.528022 5 O -0.943385 6 C 1.211830 7 C -0.081014 8 H 0.017558 9 H 0.023403 10 H 0.023403 11 O -0.746645 12 H -0.036825 13 H -0.036825 14 H -0.030197 15 H -0.030197 16 H -0.044586 17 H -0.044586 18 H -0.033148 19 H -0.023907 20 H -0.023907 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002938 2 C 0.034851 3 C 0.008563 4 C 0.454373 5 O -0.943385 6 C 1.211830 7 C -0.016649 11 O -0.746645 Electronic spatial extent (au): = 1742.5418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7647 Y= 1.2562 Z= -0.0000 Tot= 2.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2356 YY= -49.4565 ZZ= -49.1110 XY= -7.5887 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3013 YY= 1.4779 ZZ= 1.8234 XY= -7.5887 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6184 YYY= 5.7234 ZZZ= -0.0000 XYY= -8.3613 XXY= 20.5729 XXZ= -0.0000 XZZ= -4.9768 YZZ= 1.7086 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1909.2814 YYYY= -422.9137 ZZZZ= -84.7672 XXXY= 216.1489 XXXZ= -0.0000 YYYX= 266.2659 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -364.1256 XXZZ= -320.2585 YYZZ= -80.5886 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 92.6972 N-N= 3.760675414457D+02 E-N=-1.653994889142D+03 KE= 3.848460105848D+02 Symmetry A' KE= 3.663864274666D+02 Symmetry A" KE= 1.845958311827D+01 Exact polarizability: 99.336 -7.389 80.897 0.000 0.000 64.552 Approx polarizability: 113.497 4.358 114.846 -0.000 0.000 96.761 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 --- -5.6334 -2.7722 -0.0010 -0.0001 0.0010 4.4990 Low frequencies --- 39.8444 46.9277 75.1531 Diagonal vibrational polarizability: 20.1141912 4.8770123 26.8150067 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 -- 39.8417 46.9248 75.1415 Red. masses -- 1.7226 1.6629 1.7657 Frc consts -- 0.0016 0.0022 0.0059 IR Inten -- 1.0897 0.0004 0.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.13 -0.00 0.00 -0.08 0.00 0.00 0.01 2 6 0.00 0.00 0.06 -0.00 0.00 -0.02 0.00 0.00 0.14 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.00 -0.00 -0.11 4 6 -0.00 -0.00 0.13 -0.00 0.00 0.09 -0.00 -0.00 -0.08 5 8 0.00 -0.00 0.08 0.00 -0.00 0.13 0.00 -0.00 -0.02 6 6 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.14 8 1 0.00 0.00 -0.43 0.00 0.00 0.39 0.00 0.00 0.41 9 1 -0.33 -0.20 0.22 0.37 0.28 -0.38 0.23 0.04 0.03 10 1 0.33 0.20 0.22 -0.37 -0.28 -0.38 -0.23 -0.04 0.03 11 8 -0.00 0.00 -0.11 0.00 -0.00 -0.10 -0.00 0.00 -0.09 12 1 -0.05 -0.07 0.20 -0.02 0.01 0.09 -0.03 0.01 -0.07 13 1 0.05 0.07 0.20 0.02 -0.01 0.09 0.03 -0.01 -0.07 14 1 0.06 0.08 -0.06 0.03 -0.03 0.08 -0.03 0.15 -0.21 15 1 -0.06 -0.08 -0.06 -0.03 0.03 0.08 0.03 -0.15 -0.21 16 1 -0.09 -0.10 0.16 -0.05 0.03 -0.02 -0.02 -0.21 0.30 17 1 0.09 0.10 0.16 0.05 -0.03 -0.02 0.02 0.21 0.30 18 1 0.00 0.00 -0.07 -0.00 0.00 -0.14 0.00 0.00 0.25 19 1 -0.09 -0.11 -0.23 -0.05 0.02 -0.08 -0.02 -0.25 -0.16 20 1 0.09 0.11 -0.23 0.05 -0.02 -0.08 0.02 0.25 -0.16 4 5 6 A' A" A" Frequencies -- 101.6404 117.9150 187.6408 Red. masses -- 3.6332 2.2205 2.4687 Frc consts -- 0.0221 0.0182 0.0512 IR Inten -- 1.5214 0.0030 4.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 2 6 0.08 -0.02 -0.00 0.00 -0.00 0.12 0.00 -0.00 0.00 3 6 -0.07 -0.13 -0.00 -0.00 -0.00 0.22 0.00 -0.00 -0.06 4 6 -0.06 -0.18 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.17 5 8 0.00 -0.15 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.23 6 6 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.08 7 6 0.18 0.11 -0.00 0.00 0.00 0.01 0.00 0.00 -0.13 8 1 0.16 0.27 -0.00 0.00 0.00 0.01 0.00 0.00 -0.33 9 1 0.26 0.07 -0.00 0.00 -0.02 0.02 -0.18 0.07 -0.11 10 1 0.26 0.07 0.00 -0.00 0.02 0.02 0.18 -0.07 -0.11 11 8 -0.15 0.08 0.00 -0.00 0.00 0.03 -0.00 0.00 0.04 12 1 -0.07 -0.17 -0.00 0.18 0.13 -0.25 -0.02 0.30 -0.37 13 1 -0.07 -0.17 0.00 -0.18 -0.13 -0.25 0.02 -0.30 -0.37 14 1 -0.12 -0.11 -0.00 -0.14 -0.17 0.37 -0.08 -0.03 -0.02 15 1 -0.12 -0.11 0.00 0.14 0.17 0.37 0.08 0.03 -0.02 16 1 0.18 -0.05 -0.00 -0.13 -0.02 0.17 0.02 -0.06 0.04 17 1 0.18 -0.05 0.00 0.13 0.02 0.17 -0.02 0.06 0.04 18 1 0.18 0.35 0.00 0.00 0.00 -0.17 0.00 0.00 0.27 19 1 -0.09 0.29 0.00 -0.15 -0.08 -0.24 0.06 -0.21 -0.11 20 1 -0.09 0.29 -0.00 0.15 0.08 -0.24 -0.06 0.21 -0.11 7 8 9 A' A" A' Frequencies -- 241.3896 245.6637 297.4510 Red. masses -- 3.8703 1.1570 3.6356 Frc consts -- 0.1329 0.0411 0.1895 IR Inten -- 5.9427 0.2636 1.7119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.16 0.00 0.00 -0.00 0.01 -0.21 0.02 0.00 2 6 -0.06 -0.16 -0.00 0.00 0.00 -0.08 -0.20 0.11 -0.00 3 6 -0.07 -0.19 0.00 0.00 0.00 0.05 -0.08 0.14 0.00 4 6 -0.08 -0.01 0.00 0.00 0.00 0.05 0.01 0.00 -0.00 5 8 0.09 0.12 -0.00 -0.00 -0.00 -0.03 0.04 -0.06 -0.00 6 6 0.11 0.07 -0.00 -0.00 -0.00 -0.01 0.07 -0.09 0.00 7 6 -0.08 -0.04 0.00 0.00 0.00 0.01 0.25 -0.01 -0.00 8 1 -0.05 -0.22 0.00 0.00 0.00 0.03 0.22 0.21 -0.00 9 1 -0.18 0.01 0.00 0.02 -0.01 0.01 0.38 -0.08 -0.00 10 1 -0.18 0.01 -0.00 -0.02 0.01 0.01 0.38 -0.08 0.00 11 8 0.24 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.11 0.00 12 1 -0.18 0.04 0.00 0.01 -0.05 0.07 0.06 -0.02 -0.00 13 1 -0.18 0.04 -0.00 -0.01 0.05 0.07 0.06 -0.02 0.00 14 1 -0.02 -0.19 -0.01 0.02 -0.09 0.11 -0.11 0.14 0.01 15 1 -0.02 -0.19 0.01 -0.02 0.09 0.11 -0.11 0.14 -0.01 16 1 0.02 -0.18 -0.01 0.03 0.09 -0.16 -0.26 0.13 0.00 17 1 0.02 -0.18 0.01 -0.03 -0.09 -0.16 -0.26 0.13 -0.00 18 1 0.10 0.34 0.00 -0.00 -0.00 0.57 -0.25 -0.01 0.00 19 1 -0.31 0.24 0.00 0.18 -0.43 -0.22 -0.19 0.01 0.00 20 1 -0.31 0.24 -0.00 -0.18 0.43 -0.22 -0.19 0.01 -0.00 10 11 12 A' A' A" Frequencies -- 426.6501 473.2958 611.3675 Red. masses -- 2.9851 3.4442 2.6331 Frc consts -- 0.3202 0.4546 0.5799 IR Inten -- 6.0190 2.9642 4.6526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.00 -0.13 0.01 0.00 0.00 0.00 -0.00 2 6 -0.04 -0.18 0.00 -0.09 0.05 -0.00 -0.00 0.00 0.00 3 6 0.20 0.00 -0.00 0.05 0.07 0.00 -0.00 -0.00 0.01 4 6 0.16 0.16 0.00 0.15 -0.14 0.00 -0.00 -0.00 -0.01 5 8 -0.04 0.02 0.00 0.14 -0.15 0.00 0.00 0.00 -0.11 6 6 -0.07 -0.06 0.00 0.13 0.06 -0.00 -0.00 -0.00 0.33 7 6 0.03 -0.01 0.00 -0.11 -0.07 0.00 -0.00 0.00 0.03 8 1 0.02 0.11 -0.00 -0.05 -0.51 -0.00 0.00 0.00 -0.32 9 1 0.10 -0.05 -0.00 -0.37 0.05 0.01 -0.29 0.49 -0.20 10 1 0.10 -0.05 0.00 -0.37 0.05 -0.01 0.29 -0.49 -0.20 11 8 -0.13 -0.03 -0.00 -0.08 0.18 -0.00 0.00 -0.00 -0.12 12 1 0.21 0.13 0.01 0.22 -0.16 -0.01 0.01 -0.10 0.06 13 1 0.21 0.13 -0.01 0.22 -0.16 0.01 -0.01 0.10 0.06 14 1 0.37 -0.06 0.00 0.01 0.07 0.01 -0.01 -0.01 0.01 15 1 0.37 -0.06 -0.00 0.01 0.07 -0.01 0.01 0.01 0.01 16 1 -0.05 -0.15 -0.01 -0.14 0.07 -0.00 0.00 0.01 -0.00 17 1 -0.05 -0.15 0.01 -0.14 0.07 0.00 -0.00 -0.01 -0.00 18 1 0.15 0.26 -0.00 -0.11 0.02 0.00 -0.00 -0.00 -0.00 19 1 -0.31 0.16 0.01 -0.14 0.02 0.00 -0.00 -0.00 -0.00 20 1 -0.31 0.16 -0.01 -0.14 0.02 -0.00 0.00 0.00 -0.00 13 14 15 A' A" A" Frequencies -- 644.6589 745.8797 809.6660 Red. masses -- 4.5965 1.0705 1.1399 Frc consts -- 1.1255 0.3509 0.4403 IR Inten -- 4.4194 2.5969 0.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 2 6 -0.01 -0.02 -0.00 -0.00 0.00 0.06 0.00 0.00 -0.06 3 6 0.09 0.05 0.00 -0.00 0.00 0.05 0.00 -0.00 0.06 4 6 0.11 -0.14 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.06 5 8 -0.10 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 6 6 -0.12 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.17 0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.20 0.49 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 9 1 -0.12 0.31 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 10 1 -0.12 0.31 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 11 8 0.21 -0.11 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.22 -0.18 -0.00 0.13 0.10 -0.10 0.29 0.22 -0.18 13 1 0.22 -0.18 0.00 -0.13 -0.10 -0.10 -0.29 -0.22 -0.18 14 1 0.09 0.03 0.01 0.05 0.37 -0.23 0.25 0.20 -0.15 15 1 0.09 0.03 -0.01 -0.05 -0.37 -0.23 -0.25 -0.20 -0.15 16 1 -0.05 0.00 -0.00 0.10 0.38 -0.24 -0.21 -0.18 0.12 17 1 -0.05 0.00 0.00 -0.10 -0.38 -0.24 0.21 0.18 0.12 18 1 0.03 0.05 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.15 19 1 -0.09 0.02 0.00 -0.18 -0.08 -0.10 0.28 0.09 0.12 20 1 -0.09 0.02 -0.00 0.18 0.08 -0.10 -0.28 -0.09 0.12 16 17 18 A' A' A" Frequencies -- 879.5341 937.2361 953.4093 Red. masses -- 3.1485 2.4224 1.1632 Frc consts -- 1.4350 1.2537 0.6230 IR Inten -- 9.9288 10.2416 0.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 -0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 2 6 -0.02 -0.16 -0.00 -0.05 -0.07 -0.00 -0.00 -0.00 0.03 3 6 -0.04 0.18 0.00 -0.08 0.09 -0.00 -0.00 -0.00 0.05 4 6 -0.11 0.07 -0.00 0.05 -0.09 0.00 0.00 0.00 -0.08 5 8 -0.15 -0.15 0.00 0.16 0.12 -0.00 0.00 -0.00 0.02 6 6 0.04 0.07 0.00 -0.01 -0.07 -0.00 0.00 -0.00 -0.00 7 6 0.08 -0.06 0.00 -0.07 0.05 0.00 -0.00 0.00 -0.00 8 1 0.12 -0.34 -0.00 -0.11 0.29 -0.00 -0.00 0.00 0.01 9 1 -0.07 -0.01 0.02 0.06 0.01 -0.02 0.01 -0.02 0.01 10 1 -0.07 -0.01 -0.02 0.06 0.01 0.02 -0.01 0.02 0.01 11 8 0.09 0.08 -0.00 -0.08 -0.07 -0.00 -0.00 -0.00 0.00 12 1 -0.01 0.01 0.01 0.02 -0.04 -0.02 -0.20 -0.20 0.12 13 1 -0.01 0.01 -0.01 0.02 -0.04 0.02 0.20 0.20 0.12 14 1 -0.01 0.16 0.01 -0.27 0.14 0.01 -0.27 0.24 -0.05 15 1 -0.01 0.16 -0.01 -0.27 0.14 -0.01 0.27 -0.24 -0.05 16 1 -0.16 -0.10 -0.01 -0.23 -0.01 0.00 -0.30 0.18 -0.03 17 1 -0.16 -0.10 0.01 -0.23 -0.01 -0.00 0.30 -0.18 -0.03 18 1 0.62 0.29 0.00 0.57 0.26 -0.00 0.00 0.00 0.17 19 1 -0.17 0.14 0.03 -0.18 0.13 0.04 0.32 0.11 0.11 20 1 -0.17 0.14 -0.03 -0.18 0.13 -0.04 -0.32 -0.11 0.11 19 20 21 A' A' A' Frequencies -- 969.2022 1030.1732 1057.7000 Red. masses -- 3.0701 2.6346 2.9523 Frc consts -- 1.6992 1.6473 1.9460 IR Inten -- 4.9106 4.7881 123.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.17 -0.12 -0.00 -0.08 -0.04 0.00 2 6 -0.07 -0.02 -0.00 0.24 0.03 0.00 0.12 -0.01 -0.00 3 6 -0.09 -0.04 -0.00 0.07 0.08 0.00 -0.01 0.05 0.00 4 6 -0.04 0.22 0.00 -0.09 -0.06 -0.00 -0.14 0.16 0.00 5 8 0.11 -0.11 -0.00 -0.01 0.05 0.00 0.17 -0.17 -0.00 6 6 0.09 -0.13 0.00 0.04 -0.05 -0.00 -0.01 0.01 -0.00 7 6 0.03 0.19 0.00 0.07 0.07 0.00 -0.15 -0.05 0.00 8 1 0.10 -0.35 0.00 0.12 -0.33 0.00 -0.24 0.61 -0.00 9 1 -0.41 0.33 0.05 -0.24 0.16 0.04 0.32 -0.16 -0.08 10 1 -0.41 0.33 -0.05 -0.24 0.16 -0.04 0.32 -0.16 0.08 11 8 -0.07 -0.10 -0.00 -0.04 -0.06 -0.00 0.01 0.05 0.00 12 1 -0.02 0.17 0.02 -0.22 0.01 -0.00 -0.08 0.08 0.02 13 1 -0.02 0.17 -0.02 -0.22 0.01 0.00 -0.08 0.08 -0.02 14 1 0.00 -0.06 -0.01 -0.08 0.15 -0.01 0.02 0.08 -0.02 15 1 0.00 -0.06 0.01 -0.08 0.15 0.01 0.02 0.08 0.02 16 1 0.01 -0.05 0.00 0.21 0.05 0.00 0.19 -0.04 0.00 17 1 0.01 -0.05 -0.00 0.21 0.05 -0.00 0.19 -0.04 -0.00 18 1 -0.07 -0.05 -0.00 0.09 0.07 0.00 -0.04 -0.01 -0.00 19 1 0.17 -0.02 -0.01 -0.39 0.01 0.02 -0.11 -0.02 0.00 20 1 0.17 -0.02 0.01 -0.39 0.01 -0.02 -0.11 -0.02 -0.00 22 23 24 A' A" A' Frequencies -- 1066.4908 1069.4981 1144.5305 Red. masses -- 2.2577 1.7995 2.6088 Frc consts -- 1.5130 1.2127 2.0134 IR Inten -- 20.3727 5.7031 3.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.13 0.00 2 6 -0.10 0.12 0.00 -0.00 0.00 -0.00 -0.05 -0.18 -0.00 3 6 0.22 -0.07 -0.00 0.00 -0.00 0.00 0.08 0.21 0.00 4 6 -0.17 -0.04 0.00 -0.00 -0.00 -0.00 -0.12 -0.13 -0.00 5 8 0.05 -0.02 0.00 0.00 -0.00 -0.03 0.04 0.05 0.00 6 6 0.00 -0.01 -0.00 0.00 -0.00 0.20 0.03 -0.02 -0.00 7 6 -0.01 0.01 0.00 -0.00 0.00 -0.17 -0.00 0.01 0.00 8 1 -0.01 0.03 -0.00 -0.00 0.00 0.36 -0.01 0.03 -0.00 9 1 -0.00 0.01 -0.00 0.21 -0.57 0.16 -0.02 0.03 -0.00 10 1 -0.00 0.01 0.00 -0.21 0.57 0.16 -0.02 0.03 0.00 11 8 -0.01 -0.02 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.00 12 1 -0.32 -0.01 0.02 0.02 -0.01 -0.00 -0.18 -0.09 -0.01 13 1 -0.32 -0.01 -0.02 -0.02 0.01 -0.00 -0.18 -0.09 0.01 14 1 0.33 -0.10 -0.00 0.02 0.00 -0.00 0.22 0.14 0.01 15 1 0.33 -0.10 0.00 -0.02 -0.00 -0.00 0.22 0.14 -0.01 16 1 -0.35 0.21 -0.00 0.01 -0.01 0.00 0.13 -0.21 -0.02 17 1 -0.35 0.21 0.00 -0.01 0.01 0.00 0.13 -0.21 0.02 18 1 0.24 0.11 0.00 0.00 0.00 -0.01 -0.43 -0.18 -0.00 19 1 -0.06 0.09 0.03 -0.01 -0.00 -0.00 0.35 -0.13 -0.07 20 1 -0.06 0.09 -0.03 0.01 0.00 -0.00 0.35 -0.13 0.07 25 26 27 A" A" A' Frequencies -- 1187.7042 1253.7813 1259.8782 Red. masses -- 1.6628 1.2780 3.7227 Frc consts -- 1.3820 1.1836 3.4815 IR Inten -- 1.6106 0.7611 456.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.12 -0.00 -0.00 0.11 0.01 -0.00 0.00 3 6 0.00 0.00 -0.13 -0.00 0.00 -0.04 0.01 -0.01 -0.00 4 6 -0.00 -0.00 0.14 -0.00 -0.00 -0.05 0.07 -0.02 -0.00 5 8 0.00 0.00 -0.05 0.00 0.00 0.04 -0.18 0.01 0.00 6 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.39 -0.15 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.00 0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.20 0.59 -0.00 9 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 0.17 -0.17 10 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.17 0.17 11 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.00 12 1 -0.10 0.44 -0.12 0.35 -0.32 0.04 -0.28 0.17 0.00 13 1 0.10 -0.44 -0.12 -0.35 0.32 0.04 -0.28 0.17 -0.00 14 1 -0.21 -0.22 0.09 0.27 -0.17 0.02 -0.07 0.00 0.01 15 1 0.21 0.22 0.09 -0.27 0.17 0.02 -0.07 0.00 -0.01 16 1 0.01 0.26 -0.07 0.26 0.12 -0.05 -0.07 0.03 -0.00 17 1 -0.01 -0.26 -0.07 -0.26 -0.12 -0.05 -0.07 0.03 0.00 18 1 -0.00 -0.00 0.15 0.00 0.00 0.16 -0.02 -0.01 0.00 19 1 0.22 0.10 0.07 0.21 0.12 0.06 -0.01 -0.00 -0.01 20 1 -0.22 -0.10 0.07 -0.21 -0.12 0.06 -0.01 -0.00 0.01 28 29 30 A' A" A" Frequencies -- 1300.2817 1313.1199 1330.0037 Red. masses -- 1.3413 1.1307 1.0748 Frc consts -- 1.3362 1.1487 1.1202 IR Inten -- 4.6199 0.0003 0.0736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.00 0.00 -0.00 0.04 -0.00 0.00 -0.05 2 6 -0.05 0.07 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.03 3 6 -0.11 0.04 0.00 -0.00 0.00 -0.08 0.00 -0.00 0.05 4 6 -0.04 -0.03 -0.00 -0.00 0.00 0.05 0.00 -0.00 0.03 5 8 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 6 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.02 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 11 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.21 -0.11 -0.02 0.50 -0.15 -0.01 0.05 0.03 -0.00 13 1 0.21 -0.11 0.02 -0.50 0.15 -0.01 -0.05 -0.03 -0.00 14 1 0.49 -0.19 0.02 -0.40 -0.02 0.03 -0.35 0.21 -0.01 15 1 0.49 -0.19 -0.02 0.40 0.02 0.03 0.35 -0.21 -0.01 16 1 0.33 -0.07 0.01 -0.23 0.02 0.01 0.50 -0.24 0.01 17 1 0.33 -0.07 -0.01 0.23 -0.02 0.01 -0.50 0.24 0.01 18 1 0.18 0.07 0.00 0.00 0.00 -0.08 -0.00 -0.00 0.05 19 1 -0.08 0.07 0.05 -0.08 -0.06 -0.03 0.12 0.05 0.02 20 1 -0.08 0.07 -0.05 0.08 0.06 -0.03 -0.12 -0.05 0.02 31 32 33 A' A' A' Frequencies -- 1385.5809 1398.5392 1414.8380 Red. masses -- 1.3912 1.3338 1.2714 Frc consts -- 1.5736 1.5370 1.4995 IR Inten -- 0.2349 45.7821 2.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.01 -0.01 0.00 -0.13 -0.03 0.00 2 6 0.14 -0.04 0.00 -0.05 0.01 -0.00 0.03 -0.00 0.00 3 6 -0.07 -0.00 -0.00 0.06 -0.02 0.00 -0.03 0.01 -0.00 4 6 -0.07 0.01 0.00 -0.03 0.01 0.00 0.04 -0.00 0.00 5 8 0.00 0.02 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.01 -0.00 7 6 0.01 -0.03 0.00 0.07 -0.12 -0.00 0.01 -0.02 -0.00 8 1 -0.01 0.14 -0.00 -0.02 0.47 -0.00 0.00 0.07 0.00 9 1 -0.07 0.13 -0.07 -0.29 0.41 -0.22 -0.05 0.06 -0.03 10 1 -0.07 0.13 0.07 -0.29 0.41 0.22 -0.05 0.06 0.03 11 8 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 12 1 0.32 -0.13 -0.03 0.10 -0.04 -0.01 -0.15 0.05 0.02 13 1 0.32 -0.13 0.03 0.10 -0.04 0.01 -0.15 0.05 -0.02 14 1 0.18 -0.08 -0.00 -0.16 0.08 -0.01 0.07 -0.06 0.02 15 1 0.18 -0.08 0.00 -0.16 0.08 0.01 0.07 -0.06 -0.02 16 1 -0.48 0.16 0.01 0.16 -0.06 -0.00 -0.08 0.04 0.00 17 1 -0.48 0.16 -0.01 0.16 -0.06 0.00 -0.08 0.04 -0.00 18 1 -0.13 -0.05 0.00 0.01 -0.01 -0.00 0.42 0.34 -0.00 19 1 -0.00 -0.08 -0.08 -0.02 0.03 0.01 0.51 -0.02 0.18 20 1 -0.00 -0.08 0.08 -0.02 0.03 -0.01 0.51 -0.02 -0.18 34 35 36 A' A' A" Frequencies -- 1424.2182 1472.3960 1478.7756 Red. masses -- 1.5085 1.0521 1.0453 Frc consts -- 1.8029 1.3439 1.3468 IR Inten -- 4.7162 15.7478 8.6597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.10 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.13 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.07 -0.04 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.02 7 6 -0.03 0.05 0.00 0.05 0.01 0.00 0.00 0.00 -0.05 8 1 -0.01 -0.14 -0.00 -0.03 0.44 -0.00 -0.00 0.00 0.72 9 1 0.12 -0.11 0.05 -0.38 -0.35 0.37 -0.47 0.11 0.05 10 1 0.12 -0.11 -0.05 -0.38 -0.35 -0.37 0.47 -0.11 0.05 11 8 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 12 1 0.49 -0.14 -0.08 0.01 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.49 -0.14 0.08 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.26 0.14 -0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 15 1 -0.26 0.14 0.04 0.00 0.01 0.01 -0.00 0.00 0.00 16 1 0.08 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.08 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.17 0.14 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.21 0.02 0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.21 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A' A' A" Frequencies -- 1492.2571 1496.8131 1500.5362 Red. masses -- 1.0608 1.0737 1.0393 Frc consts -- 1.3918 1.4174 1.3788 IR Inten -- 0.5633 0.3572 8.2204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.05 2 6 -0.03 -0.05 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.02 3 6 0.02 0.03 -0.00 -0.03 -0.06 -0.00 0.00 -0.00 0.00 4 6 -0.01 0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 11 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.03 0.01 -0.02 -0.07 -0.20 0.16 0.01 0.00 -0.00 13 1 0.03 0.01 0.02 -0.07 -0.20 -0.16 -0.01 -0.00 -0.00 14 1 -0.11 -0.24 0.21 0.14 0.34 -0.30 -0.03 0.01 -0.00 15 1 -0.11 -0.24 -0.21 0.14 0.34 0.30 0.03 -0.01 -0.00 16 1 0.17 0.40 -0.34 0.06 0.07 -0.06 -0.04 -0.02 -0.00 17 1 0.17 0.40 0.34 0.06 0.07 0.06 0.04 0.02 -0.00 18 1 0.12 0.09 -0.00 0.20 0.16 -0.00 0.00 0.00 0.70 19 1 -0.03 -0.21 -0.15 -0.03 -0.32 -0.23 -0.40 0.29 0.05 20 1 -0.03 -0.21 0.15 -0.03 -0.32 0.23 0.40 -0.29 0.05 40 41 42 A' A' A' Frequencies -- 1507.7863 1519.6013 1781.9581 Red. masses -- 1.0782 1.0923 10.9709 Frc consts -- 1.4442 1.4861 20.5251 IR Inten -- 2.7562 9.9399 287.4562 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.05 -0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.00 -0.03 -0.04 -0.00 0.00 -0.02 0.00 4 6 0.02 0.04 0.00 -0.01 -0.06 -0.00 -0.01 0.03 -0.00 5 8 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.29 0.70 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.28 -0.00 9 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.17 0.08 10 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.17 -0.08 11 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 -0.43 0.00 12 1 -0.07 -0.33 0.26 0.07 0.39 -0.30 0.11 -0.04 0.04 13 1 -0.07 -0.33 -0.26 0.07 0.39 0.30 0.11 -0.04 -0.04 14 1 0.02 0.08 -0.06 0.13 0.25 -0.23 -0.04 0.00 -0.00 15 1 0.02 0.08 0.06 0.13 0.25 0.23 -0.04 0.00 0.00 16 1 0.04 0.23 -0.20 0.05 0.22 -0.19 -0.00 0.00 0.00 17 1 0.04 0.23 0.20 0.05 0.22 0.19 -0.00 0.00 -0.00 18 1 -0.19 -0.16 0.00 -0.07 -0.06 -0.00 0.01 0.01 -0.00 19 1 0.05 0.34 0.25 0.02 0.13 0.10 0.00 -0.00 0.00 20 1 0.05 0.34 -0.25 0.02 0.13 -0.10 0.00 -0.00 -0.00 43 44 45 A' A' A' Frequencies -- 3008.3010 3019.2404 3023.4075 Red. masses -- 1.0586 1.0468 1.0470 Frc consts -- 5.6443 5.6222 5.6387 IR Inten -- 10.5851 10.8155 48.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.03 0.02 -0.00 -0.03 -0.01 0.00 2 6 -0.02 -0.06 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 3 6 0.01 0.02 0.00 -0.01 -0.04 -0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 5 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.02 -0.02 -0.02 -0.05 -0.08 -0.03 -0.06 -0.09 13 1 -0.00 -0.02 0.02 -0.02 -0.05 0.08 -0.03 -0.06 0.09 14 1 -0.04 -0.13 -0.19 0.09 0.25 0.38 0.08 0.25 0.37 15 1 -0.04 -0.13 0.19 0.09 0.25 -0.38 0.08 0.25 -0.37 16 1 0.13 0.36 0.54 0.03 0.08 0.12 0.03 0.09 0.14 17 1 0.13 0.36 -0.54 0.03 0.08 -0.12 0.03 0.09 -0.14 18 1 0.03 -0.05 -0.00 -0.18 0.28 -0.00 0.21 -0.32 0.00 19 1 -0.01 -0.02 0.04 -0.10 -0.24 0.37 0.09 0.22 -0.34 20 1 -0.01 -0.02 -0.04 -0.10 -0.24 -0.37 0.09 0.22 0.34 46 47 48 A" A' A' Frequencies -- 3028.8491 3044.2935 3048.9717 Red. masses -- 1.1016 1.0564 1.0366 Frc consts -- 5.9545 5.7685 5.6776 IR Inten -- 2.7704 28.2168 4.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.08 -0.00 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.03 -0.06 -0.00 -0.00 -0.01 -0.00 5 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.05 -0.00 8 1 -0.00 -0.00 -0.00 0.04 0.01 0.00 -0.41 -0.07 0.00 9 1 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.17 0.33 0.52 10 1 -0.00 -0.00 0.00 -0.02 -0.03 0.05 0.17 0.33 -0.52 11 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.01 0.02 0.03 0.16 0.35 0.57 0.02 0.03 0.06 13 1 -0.01 -0.02 0.03 0.16 0.35 -0.57 0.02 0.03 -0.06 14 1 -0.06 -0.18 -0.25 0.03 0.07 0.10 0.00 0.01 0.01 15 1 0.06 0.18 -0.25 0.03 0.07 -0.10 0.00 0.01 -0.01 16 1 0.12 0.35 0.49 0.01 0.04 0.06 0.00 0.00 0.01 17 1 -0.12 -0.35 0.49 0.01 0.04 -0.06 0.00 0.00 -0.01 18 1 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 19 1 0.03 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.03 -0.09 -0.12 0.00 0.00 -0.00 0.00 0.00 0.00 49 50 51 A" A" A' Frequencies -- 3053.6986 3080.1208 3086.1395 Red. masses -- 1.1047 1.1034 1.1010 Frc consts -- 6.0692 6.1678 6.1784 IR Inten -- 8.1331 28.8338 38.3657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.00 -0.00 -0.08 0.03 -0.09 0.00 2 6 0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 3 6 0.00 0.00 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.04 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.06 -0.14 -0.21 -0.05 -0.11 -0.17 0.00 0.01 0.01 13 1 0.06 0.14 -0.21 0.05 0.11 -0.17 0.00 0.01 -0.01 14 1 0.11 0.32 0.45 0.00 0.02 0.03 0.00 0.01 0.01 15 1 -0.11 -0.32 0.45 -0.00 -0.02 0.03 0.00 0.01 -0.01 16 1 0.05 0.15 0.21 0.04 0.11 0.15 0.02 0.04 0.06 17 1 -0.05 -0.15 0.21 -0.04 -0.11 0.15 0.02 0.04 -0.06 18 1 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.49 0.70 0.00 19 1 0.04 0.11 -0.15 -0.15 -0.36 0.51 0.09 0.17 -0.29 20 1 -0.04 -0.11 -0.15 0.15 0.36 0.51 0.09 0.17 0.29 52 53 54 A" A" A' Frequencies -- 3090.2405 3106.1281 3152.0049 Red. masses -- 1.1087 1.0998 1.1028 Frc consts -- 6.2383 6.2518 6.4556 IR Inten -- 63.5999 5.3340 7.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.09 -0.03 0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.90 0.13 -0.00 9 1 -0.00 -0.00 -0.00 0.20 0.38 0.56 0.07 0.15 0.24 10 1 0.00 0.00 -0.00 -0.20 -0.38 0.56 0.07 0.15 -0.24 11 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.16 0.33 0.50 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.16 -0.33 0.50 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.06 0.16 0.22 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.16 0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.02 0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.08 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.04 -0.08 0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.04 0.08 0.12 0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 116.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 255.772481 2548.822040 2748.928318 X 0.950712 0.310075 0.000000 Y -0.310075 0.950712 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33864 0.03398 0.03151 Rotational constants (GHZ): 7.05604 0.70807 0.65653 Zero-point vibrational energy 457167.1 (Joules/Mol) 109.26555 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.32 67.51 108.11 146.24 169.65 (Kelvin) 269.97 347.31 353.46 427.97 613.85 680.97 879.62 927.52 1073.15 1164.93 1265.45 1348.47 1371.74 1394.47 1482.19 1521.79 1534.44 1538.77 1646.72 1708.84 1803.91 1812.68 1870.82 1889.29 1913.58 1993.54 2012.19 2035.64 2049.13 2118.45 2127.63 2147.03 2153.58 2158.94 2169.37 2186.37 2563.84 4328.27 4344.01 4350.01 4357.84 4380.06 4386.79 4393.59 4431.61 4440.27 4446.17 4469.03 4535.03 Zero-point correction= 0.174126 (Hartree/Particle) Thermal correction to Energy= 0.184330 Thermal correction to Enthalpy= 0.185274 Thermal correction to Gibbs Free Energy= 0.137190 Sum of electronic and zero-point Energies= -386.287495 Sum of electronic and thermal Energies= -386.277291 Sum of electronic and thermal Enthalpies= -386.276347 Sum of electronic and thermal Free Energies= -386.324431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.669 34.202 101.202 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.163 Rotational 0.889 2.981 28.973 Vibrational 113.891 28.240 32.066 Vibration 1 0.594 1.981 5.267 Vibration 2 0.595 1.979 4.943 Vibration 3 0.599 1.966 4.014 Vibration 4 0.604 1.948 3.423 Vibration 5 0.608 1.934 3.134 Vibration 6 0.632 1.857 2.251 Vibration 7 0.658 1.777 1.793 Vibration 8 0.660 1.770 1.761 Vibration 9 0.691 1.678 1.431 Vibration 10 0.788 1.412 0.870 Vibration 11 0.830 1.309 0.728 Vibration 12 0.971 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.789116D-63 -63.102859 -145.299703 Total V=0 0.975777D+17 16.989351 39.119426 Vib (Bot) 0.334970D-76 -76.474994 -176.090182 Vib (Bot) 1 0.519320D+01 0.715435 1.647351 Vib (Bot) 2 0.440668D+01 0.644112 1.483122 Vib (Bot) 3 0.274274D+01 0.438185 1.008958 Vib (Bot) 4 0.201851D+01 0.305030 0.702358 Vib (Bot) 5 0.173392D+01 0.239029 0.550384 Vib (Bot) 6 0.106752D+01 0.028377 0.065341 Vib (Bot) 7 0.811784D+00 -0.090560 -0.208521 Vib (Bot) 8 0.796086D+00 -0.099040 -0.228048 Vib (Bot) 9 0.640268D+00 -0.193638 -0.445868 Vib (Bot) 10 0.409452D+00 -0.387797 -0.892935 Vib (Bot) 11 0.355391D+00 -0.449294 -1.034538 Vib (Bot) 12 0.241379D+00 -0.617301 -1.421388 Vib (V=0) 0.414205D+04 3.617216 8.328947 Vib (V=0) 1 0.571722D+01 0.757185 1.743482 Vib (V=0) 2 0.493496D+01 0.693283 1.596344 Vib (V=0) 3 0.328794D+01 0.516924 1.190263 Vib (V=0) 4 0.257951D+01 0.411538 0.947600 Vib (V=0) 5 0.230457D+01 0.362590 0.834895 Vib (V=0) 6 0.167882D+01 0.225003 0.518088 Vib (V=0) 7 0.145341D+01 0.162388 0.373913 Vib (V=0) 8 0.144008D+01 0.158387 0.364700 Vib (V=0) 9 0.131237D+01 0.118056 0.271834 Vib (V=0) 10 0.114626D+01 0.059283 0.136504 Vib (V=0) 11 0.111344D+01 0.046665 0.107450 Vib (V=0) 12 0.105522D+01 0.023341 0.053745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491599D+08 7.691611 17.710589 Rotational 0.479208D+06 5.680524 13.079890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022319 -0.000000000 0.000216235 2 6 0.000258880 -0.000000000 -0.000138723 3 6 -0.000263197 0.000000000 -0.000133747 4 6 -0.000081245 0.000000000 0.000142403 5 8 0.000180744 0.000000000 -0.000124576 6 6 -0.000082469 -0.000000000 0.000043703 7 6 -0.000104573 -0.000000000 -0.000034244 8 1 -0.000062437 0.000000000 -0.000039083 9 1 -0.000034309 -0.000017628 0.000009057 10 1 -0.000034309 0.000017628 0.000009057 11 8 0.000151203 -0.000000000 0.000058687 12 1 0.000030479 -0.000026894 0.000014794 13 1 0.000030479 0.000026894 0.000014794 14 1 0.000028932 -0.000063111 -0.000009915 15 1 0.000028932 0.000063111 -0.000009915 16 1 -0.000025898 0.000092884 0.000018510 17 1 -0.000025898 -0.000092884 0.000018510 18 1 -0.000011930 -0.000000000 -0.000005883 19 1 0.000019467 0.000016050 -0.000024832 20 1 0.000019467 -0.000016050 -0.000024832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263197 RMS 0.000080310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241359 RMS 0.000057505 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 0.00181 0.00227 0.00244 0.00283 Eigenvalues --- 0.02104 0.03287 0.03778 0.03849 0.03937 Eigenvalues --- 0.04549 0.04567 0.04649 0.04768 0.05553 Eigenvalues --- 0.05560 0.06091 0.06801 0.07179 0.09475 Eigenvalues --- 0.09776 0.11963 0.12118 0.12333 0.13145 Eigenvalues --- 0.13354 0.13883 0.14152 0.15797 0.15897 Eigenvalues --- 0.20363 0.20687 0.23058 0.23848 0.24867 Eigenvalues --- 0.27572 0.28915 0.29901 0.32036 0.32316 Eigenvalues --- 0.32400 0.32879 0.32961 0.33074 0.33215 Eigenvalues --- 0.33474 0.33617 0.33980 0.34160 0.34244 Eigenvalues --- 0.35071 0.35758 0.43462 0.85423 Angle between quadratic step and forces= 30.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043348 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.56D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89053 -0.00016 0.00000 -0.00062 -0.00062 2.88991 R2 2.06392 0.00001 0.00000 0.00005 0.00005 2.06397 R3 2.06602 0.00003 0.00000 0.00012 0.00012 2.06614 R4 2.06602 0.00003 0.00000 0.00012 0.00012 2.06614 R5 2.89477 -0.00022 0.00000 -0.00089 -0.00089 2.89388 R6 2.06989 0.00009 0.00000 0.00031 0.00031 2.07020 R7 2.06989 0.00009 0.00000 0.00031 0.00031 2.07020 R8 2.86514 0.00009 0.00000 0.00036 0.00036 2.86550 R9 2.06860 0.00007 0.00000 0.00023 0.00023 2.06883 R10 2.06860 0.00007 0.00000 0.00023 0.00023 2.06883 R11 2.73480 -0.00001 0.00000 0.00019 0.00019 2.73499 R12 2.06383 -0.00003 0.00000 -0.00011 -0.00011 2.06372 R13 2.06383 -0.00003 0.00000 -0.00011 -0.00011 2.06372 R14 2.55009 0.00002 0.00000 0.00012 0.00012 2.55022 R15 2.84779 -0.00024 0.00000 -0.00068 -0.00068 2.84711 R16 2.27920 -0.00008 0.00000 -0.00008 -0.00008 2.27912 R17 2.05421 -0.00005 0.00000 -0.00012 -0.00012 2.05409 R18 2.06283 -0.00000 0.00000 -0.00002 -0.00002 2.06281 R19 2.06283 -0.00000 0.00000 -0.00002 -0.00002 2.06281 A1 1.94237 -0.00000 0.00000 0.00008 0.00008 1.94244 A2 1.94035 0.00002 0.00000 0.00018 0.00018 1.94054 A3 1.94035 0.00002 0.00000 0.00018 0.00018 1.94054 A4 1.87989 -0.00001 0.00000 -0.00009 -0.00009 1.87979 A5 1.87989 -0.00001 0.00000 -0.00009 -0.00009 1.87979 A6 1.87808 -0.00002 0.00000 -0.00028 -0.00028 1.87780 A7 1.96909 0.00001 0.00000 0.00010 0.00010 1.96919 A8 1.90987 -0.00001 0.00000 -0.00009 -0.00009 1.90978 A9 1.90987 -0.00001 0.00000 -0.00009 -0.00009 1.90978 A10 1.90969 -0.00001 0.00000 -0.00003 -0.00003 1.90965 A11 1.90969 -0.00001 0.00000 -0.00003 -0.00003 1.90965 A12 1.85196 0.00002 0.00000 0.00016 0.00016 1.85212 A13 1.95699 0.00006 0.00000 0.00049 0.00049 1.95748 A14 1.91702 -0.00002 0.00000 0.00008 0.00008 1.91710 A15 1.91702 -0.00002 0.00000 0.00008 0.00008 1.91710 A16 1.90446 -0.00002 0.00000 -0.00034 -0.00034 1.90411 A17 1.90446 -0.00002 0.00000 -0.00034 -0.00034 1.90411 A18 1.86137 0.00002 0.00000 0.00000 0.00000 1.86137 A19 1.88451 -0.00004 0.00000 -0.00031 -0.00031 1.88419 A20 1.95284 0.00003 0.00000 0.00028 0.00028 1.95312 A21 1.95284 0.00003 0.00000 0.00028 0.00028 1.95312 A22 1.89652 -0.00001 0.00000 -0.00016 -0.00016 1.89636 A23 1.89652 -0.00001 0.00000 -0.00016 -0.00016 1.89636 A24 1.87931 -0.00002 0.00000 0.00006 0.00006 1.87937 A25 2.02926 -0.00019 0.00000 -0.00074 -0.00074 2.02852 A26 1.93912 -0.00005 0.00000 0.00002 0.00002 1.93913 A27 2.15642 0.00019 0.00000 0.00055 0.00055 2.15698 A28 2.18764 -0.00014 0.00000 -0.00057 -0.00057 2.18707 A29 1.91120 -0.00008 0.00000 -0.00062 -0.00062 1.91058 A30 1.91966 -0.00002 0.00000 -0.00002 -0.00002 1.91965 A31 1.91966 -0.00002 0.00000 -0.00002 -0.00002 1.91965 A32 1.91946 0.00004 0.00000 0.00011 0.00011 1.91957 A33 1.91946 0.00004 0.00000 0.00011 0.00011 1.91957 A34 1.87416 0.00005 0.00000 0.00047 0.00047 1.87462 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01119 -0.00001 0.00000 -0.00004 -0.00004 -1.01123 D3 1.01119 0.00001 0.00000 0.00004 0.00004 1.01123 D4 -1.04598 0.00000 0.00000 0.00005 0.00005 -1.04593 D5 1.08442 -0.00001 0.00000 0.00001 0.00001 1.08443 D6 3.10679 0.00001 0.00000 0.00010 0.00010 3.10689 D7 1.04598 -0.00000 0.00000 -0.00005 -0.00005 1.04593 D8 -3.10679 -0.00001 0.00000 -0.00010 -0.00010 -3.10689 D9 -1.08442 0.00001 0.00000 -0.00001 -0.00001 -1.08443 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02098 -0.00000 0.00000 -0.00005 -0.00005 -1.02103 D12 1.02098 0.00000 0.00000 0.00005 0.00005 1.02103 D13 1.01108 0.00001 0.00000 0.00008 0.00008 1.01116 D14 3.13169 0.00001 0.00000 0.00003 0.00003 3.13172 D15 -1.10953 0.00001 0.00000 0.00013 0.00013 -1.10941 D16 -1.01108 -0.00001 0.00000 -0.00008 -0.00008 -1.01116 D17 1.10953 -0.00001 0.00000 -0.00013 -0.00013 1.10941 D18 -3.13169 -0.00001 0.00000 -0.00003 -0.00003 -3.13172 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05537 -0.00001 0.00000 -0.00023 -0.00023 -1.05561 D21 1.05537 0.00001 0.00000 0.00023 0.00023 1.05561 D22 1.01379 -0.00000 0.00000 -0.00019 -0.00019 1.01360 D23 3.10001 -0.00002 0.00000 -0.00042 -0.00042 3.09959 D24 -1.07243 0.00001 0.00000 0.00004 0.00004 -1.07239 D25 -1.01379 0.00000 0.00000 0.00019 0.00019 -1.01360 D26 1.07243 -0.00001 0.00000 -0.00004 -0.00004 1.07239 D27 -3.10001 0.00002 0.00000 0.00042 0.00042 -3.09959 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.02010 -0.00001 0.00000 -0.00005 -0.00005 1.02005 D30 -1.02010 0.00001 0.00000 0.00005 0.00005 -1.02005 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.03036 -0.00002 0.00000 -0.00028 -0.00028 -1.03064 D35 1.03036 0.00002 0.00000 0.00028 0.00028 1.03064 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.11123 -0.00002 0.00000 -0.00028 -0.00028 2.11095 D38 -2.11123 0.00002 0.00000 0.00028 0.00028 -2.11095 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001991 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.785058D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = -0.0002 ! ! R2 R(1,18) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = -0.0002 ! ! R6 R(2,16) 1.0955 -DE/DX = 0.0001 ! ! R7 R(2,17) 1.0955 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5164 -DE/DX = 0.0001 ! ! R9 R(3,14) 1.0948 -DE/DX = 0.0001 ! ! R10 R(3,15) 1.0948 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.4473 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3495 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5066 -DE/DX = -0.0002 ! ! R16 R(6,11) 1.2061 -DE/DX = -0.0001 ! ! R17 R(7,8) 1.087 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.2939 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.1845 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.1845 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7042 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.7042 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.5901 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8261 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.4224 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.4224 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.4149 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.4149 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.1186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1555 -DE/DX = 0.0001 ! ! A14 A(2,3,14) 109.8416 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.8416 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0976 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.0976 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6484 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9564 -DE/DX = 0.0 ! ! A20 A(3,4,12) 111.9054 -DE/DX = 0.0 ! ! A21 A(3,4,13) 111.9054 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6535 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6535 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.6799 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.2258 -DE/DX = -0.0002 ! ! A26 A(5,6,7) 111.1042 -DE/DX = -0.0001 ! ! A27 A(5,6,11) 123.5856 -DE/DX = 0.0002 ! ! A28 A(7,6,11) 125.3101 -DE/DX = -0.0001 ! ! A29 A(6,7,8) 109.468 -DE/DX = -0.0001 ! ! A30 A(6,7,9) 109.9876 -DE/DX = 0.0 ! ! A31 A(6,7,10) 109.9876 -DE/DX = 0.0 ! ! A32 A(8,7,9) 109.9831 -DE/DX = 0.0 ! ! A33 A(8,7,10) 109.9831 -DE/DX = 0.0 ! ! A34 A(9,7,10) 107.408 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.9392 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.9392 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -59.9274 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 62.1334 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 178.0119 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 59.9274 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.0119 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -62.1334 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -58.5006 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 58.5006 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 57.9351 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) 179.4344 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -63.5643 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -57.9351 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 63.5643 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -179.4344 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -60.4818 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 60.4818 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 58.075 -DE/DX = 0.0 ! ! D23 D(14,3,4,12) 177.5932 -DE/DX = 0.0 ! ! D24 D(14,3,4,13) -61.4432 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -58.075 -DE/DX = 0.0 ! ! D26 D(15,3,4,12) 61.4432 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) -177.5932 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(12,4,5,6) 58.4446 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -58.4446 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,9) -59.0512 -DE/DX = 0.0 ! ! D35 D(5,6,7,10) 59.0512 -DE/DX = 0.0 ! ! D36 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(11,6,7,9) 120.9488 -DE/DX = 0.0 ! ! D38 D(11,6,7,10) -120.9488 -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 0.852254D+00 0.216621D+01 0.722571D+01 x 0.316365D+00 0.804119D+00 0.268225D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.791359D+00 -0.201143D+01 -0.670942D+01 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 0.815950D+02 0.120911D+02 0.134532D+02 aniso 0.327457D+02 0.485241D+01 0.539904D+01 xx 0.853146D+02 0.126423D+02 0.140665D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.645525D+02 0.956569D+01 0.106433D+02 zx 0.107952D+02 0.159968D+01 0.177989D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.949179D+02 0.140654D+02 0.156498D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.19077830 0.00000000 -0.02904076 6 1.24685134 0.00000000 -2.71974560 6 4.14077088 0.00000000 -2.79001477 6 5.15522051 0.00000000 -5.46954786 8 7.88684373 0.00000000 -5.33776809 6 9.12432727 0.00000000 -7.56747562 6 11.94490926 0.00000000 -7.17473484 1 12.89122928 0.00000000 -8.99798696 1 12.50576201 1.66229072 -6.08961360 1 12.50576201 -1.66229072 -6.08961360 8 8.07488095 0.00000000 -9.59069845 1 4.54487499 -1.66624131 -6.52334923 1 4.54487499 1.66624131 -6.52334923 1 4.86721450 1.65907693 -1.79058487 1 4.86721450 -1.65907693 -1.79058487 1 0.53378029 -1.65427670 -3.73923187 1 0.53378029 1.65427670 -3.73923187 1 -1.87313727 -0.00000000 -0.03408445 1 0.81669092 -1.66726134 1.01830018 1 0.81669092 1.66726134 1.01830018 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.852254D+00 0.216621D+01 0.722571D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.852254D+00 0.216621D+01 0.722571D+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 0.815950D+02 0.120911D+02 0.134532D+02 aniso 0.327457D+02 0.485241D+01 0.539904D+01 xx 0.940798D+02 0.139412D+02 0.155117D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.645525D+02 0.956569D+01 0.106433D+02 zx -0.111302D+02 -0.164933D+01 -0.183513D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.861526D+02 0.127665D+02 0.142047D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H12O2\BESSELMAN\24-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H12O2 n-butyl acetate\\0,1\C,0.0880375307,0.,0.051745 3231\C,0.0784067865,0.,1.5813193601\C,1.4865801176,0.,2.1843161459\C,1 .4586915289,0.,3.7002244306\O,2.8268074015,0.,4.1720602583\C,2.9968720 882,0.,5.5107508843\C,4.459961398,0.,5.8718337406\H,4.5668002371,0.,6. 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QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 25 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 25 minutes 18.3 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:45:07 2024.