Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122495/Gau-1346195.inp" -scrdir="/scratch/webmo-1704971/122495/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1346198. 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 13-Mar-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; -------------------- C4H8O2 ethyl acetate -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.275 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 180. D3 -180. D4 -60. D5 60. D6 60. D7 -60. D8 -180. D9 -180. D10 -60. D11 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,11) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.09 estimate D2E/DX2 ! ! R12 R(5,7) 1.09 estimate D2E/DX2 ! ! R13 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A16 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A22 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 120.0 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(11,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D16 D(9,4,5,7) -180.0 estimate D2E/DX2 ! ! D17 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D18 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 1 0 2.750964 0.000000 5.393333 7 1 0 3.264795 -0.889981 3.940000 8 1 0 3.264795 0.889981 3.940000 9 1 0 0.785207 0.889981 4.153333 10 1 0 0.785207 -0.889981 4.153333 11 8 0 -1.104182 0.000000 2.177500 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 H 6.054407 4.734552 3.426188 2.163046 1.090000 7 H 5.193703 4.148609 2.716389 2.163046 1.090000 8 H 5.193703 4.148609 2.716389 2.163046 1.090000 9 H 4.319583 2.870214 2.127933 1.090000 2.163046 10 H 4.319583 2.870214 2.127933 1.090000 2.163046 11 O 2.441460 1.275000 2.405852 2.894067 4.402422 12 H 1.090000 2.163046 3.528982 4.760642 6.004647 13 H 1.090000 2.163046 2.906681 4.319583 5.251153 14 H 1.090000 2.163046 2.906681 4.319583 5.251153 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 O 5.020332 4.794417 4.794417 2.875026 2.875026 12 H 6.886017 6.142958 6.142958 4.947609 4.947609 13 H 6.239875 5.408766 5.107493 4.524812 4.862323 14 H 6.239875 5.107493 5.408766 4.862323 4.524812 11 12 13 14 11 O 0.000000 12 H 2.541985 0.000000 13 H 3.140998 1.779963 0.000000 14 H 3.140998 1.779963 1.779963 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764788 2.375625 0.000000 2 6 0 0.764788 0.835625 0.000000 3 8 0 -0.534250 0.085625 0.000000 4 6 0 -0.534250 -1.414375 -0.000000 5 6 0 -1.986176 -1.927708 -0.000000 6 1 0 -1.986176 -3.017708 -0.000000 7 1 0 -2.500007 -1.564375 0.889981 8 1 0 -2.500007 -1.564375 -0.889981 9 1 0 -0.020419 -1.777708 -0.889981 10 1 0 -0.020419 -1.777708 0.889981 11 8 0 1.868970 0.198125 0.000000 12 1 0 1.792450 2.738958 0.000000 13 1 0 0.250957 2.738958 -0.889981 14 1 0 0.250957 2.738958 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4977477 1.7818997 1.5153292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 231.8167655784 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.85D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 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') 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') 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) = -307.781240747 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0062 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16343 -19.12488 -10.32723 -10.23307 -10.20071 Alpha occ. eigenvalues -- -10.17348 -1.05091 -0.98944 -0.77505 -0.74937 Alpha occ. eigenvalues -- -0.63408 -0.56411 -0.49408 -0.48284 -0.45582 Alpha occ. eigenvalues -- -0.45432 -0.42990 -0.40278 -0.39698 -0.39188 Alpha occ. eigenvalues -- -0.36078 -0.34691 -0.29982 -0.27926 Alpha virt. eigenvalues -- -0.03110 -0.00101 0.01275 0.03197 0.03764 Alpha virt. eigenvalues -- 0.04362 0.04992 0.05772 0.06486 0.07545 Alpha virt. eigenvalues -- 0.08368 0.08919 0.09563 0.11641 0.12100 Alpha virt. eigenvalues -- 0.12959 0.13955 0.15020 0.15981 0.16861 Alpha virt. eigenvalues -- 0.18103 0.18540 0.19155 0.20062 0.21715 Alpha virt. eigenvalues -- 0.22199 0.23495 0.24019 0.25482 0.26337 Alpha virt. eigenvalues -- 0.27937 0.29100 0.29296 0.30690 0.34123 Alpha virt. eigenvalues -- 0.35341 0.37558 0.39488 0.40695 0.41336 Alpha virt. eigenvalues -- 0.43615 0.45283 0.47077 0.48082 0.50640 Alpha virt. eigenvalues -- 0.51694 0.54373 0.55539 0.56709 0.58255 Alpha virt. eigenvalues -- 0.59249 0.59484 0.60981 0.63385 0.65151 Alpha virt. eigenvalues -- 0.65870 0.69126 0.69754 0.71727 0.72431 Alpha virt. eigenvalues -- 0.75695 0.78397 0.80415 0.83362 0.86986 Alpha virt. eigenvalues -- 0.89679 0.93524 0.95646 0.97934 0.99907 Alpha virt. eigenvalues -- 1.06621 1.06918 1.08278 1.09226 1.10353 Alpha virt. eigenvalues -- 1.10719 1.15824 1.16940 1.18286 1.18831 Alpha virt. eigenvalues -- 1.21511 1.24041 1.25217 1.28937 1.31888 Alpha virt. eigenvalues -- 1.38151 1.40606 1.42654 1.44406 1.45530 Alpha virt. eigenvalues -- 1.53276 1.53871 1.58949 1.64561 1.66886 Alpha virt. eigenvalues -- 1.70858 1.71186 1.74839 1.77354 1.78319 Alpha virt. eigenvalues -- 1.83210 1.88136 1.90330 1.96262 2.00428 Alpha virt. eigenvalues -- 2.02056 2.10513 2.14253 2.15866 2.19259 Alpha virt. eigenvalues -- 2.19986 2.20540 2.25377 2.28539 2.32206 Alpha virt. eigenvalues -- 2.32377 2.34681 2.38390 2.38860 2.44565 Alpha virt. eigenvalues -- 2.44862 2.46179 2.50884 2.52205 2.62581 Alpha virt. eigenvalues -- 2.66413 2.66974 2.67308 2.73402 2.78603 Alpha virt. eigenvalues -- 2.81130 2.81791 2.84677 3.06357 3.10969 Alpha virt. eigenvalues -- 3.14673 3.19513 3.20744 3.23479 3.23626 Alpha virt. eigenvalues -- 3.28219 3.30177 3.34739 3.38494 3.38924 Alpha virt. eigenvalues -- 3.41472 3.42029 3.43193 3.48439 3.51267 Alpha virt. eigenvalues -- 3.52151 3.54524 3.58374 3.65922 3.73531 Alpha virt. eigenvalues -- 3.85627 3.99353 4.18367 4.19197 4.22200 Alpha virt. eigenvalues -- 4.24212 4.24311 4.27361 4.40684 4.98926 Alpha virt. eigenvalues -- 5.04532 5.18618 5.24512 5.54189 5.85508 Alpha virt. eigenvalues -- 6.75606 6.84107 6.92817 6.95988 6.97190 Alpha virt. eigenvalues -- 7.06890 7.15752 7.22556 7.40102 7.45616 Alpha virt. eigenvalues -- 23.79791 23.87618 23.96659 24.02428 49.93390 Alpha virt. eigenvalues -- 49.97008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431574 0.055500 -0.130836 -0.054414 0.003109 0.000544 2 C 0.055500 4.851573 0.274852 -0.156983 0.035974 0.002265 3 O -0.130836 0.274852 8.283011 0.171814 -0.050854 0.008646 4 C -0.054414 -0.156983 0.171814 5.151899 0.088924 -0.041580 5 C 0.003109 0.035974 -0.050854 0.088924 5.190877 0.408049 6 H 0.000544 0.002265 0.008646 -0.041580 0.408049 0.556111 7 H -0.000135 -0.001163 -0.001334 -0.037928 0.413763 -0.027271 8 H -0.000135 -0.001163 -0.001334 -0.037928 0.413763 -0.027271 9 H 0.001501 0.001171 -0.036628 0.417231 -0.039643 -0.003311 10 H 0.001501 0.001171 -0.036628 0.417231 -0.039643 -0.003311 11 O -0.042789 0.466899 -0.064724 -0.044306 0.015026 0.000291 12 H 0.461004 -0.076820 0.003264 -0.002401 0.000114 -0.000000 13 H 0.373844 -0.016256 0.003157 0.002289 0.000059 -0.000001 14 H 0.373844 -0.016256 0.003157 0.002289 0.000059 -0.000001 7 8 9 10 11 12 1 C -0.000135 -0.000135 0.001501 0.001501 -0.042789 0.461004 2 C -0.001163 -0.001163 0.001171 0.001171 0.466899 -0.076820 3 O -0.001334 -0.001334 -0.036628 -0.036628 -0.064724 0.003264 4 C -0.037928 -0.037928 0.417231 0.417231 -0.044306 -0.002401 5 C 0.413763 0.413763 -0.039643 -0.039643 0.015026 0.000114 6 H -0.027271 -0.027271 -0.003311 -0.003311 0.000291 -0.000000 7 H 0.559158 -0.029724 0.007322 -0.007284 -0.000094 0.000001 8 H -0.029724 0.559158 -0.007284 0.007322 -0.000094 0.000001 9 H 0.007322 -0.007284 0.571178 -0.040912 0.002165 0.000020 10 H -0.007284 0.007322 -0.040912 0.571178 0.002165 0.000020 11 O -0.000094 -0.000094 0.002165 0.002165 8.111808 -0.001305 12 H 0.000001 0.000001 0.000020 0.000020 -0.001305 0.507413 13 H 0.000004 -0.000006 -0.000014 -0.000007 0.001128 -0.025560 14 H -0.000006 0.000004 -0.000007 -0.000014 0.001128 -0.025560 13 14 1 C 0.373844 0.373844 2 C -0.016256 -0.016256 3 O 0.003157 0.003157 4 C 0.002289 0.002289 5 C 0.000059 0.000059 6 H -0.000001 -0.000001 7 H 0.000004 -0.000006 8 H -0.000006 0.000004 9 H -0.000014 -0.000007 10 H -0.000007 -0.000014 11 O 0.001128 0.001128 12 H -0.025560 -0.025560 13 H 0.538608 -0.023748 14 H -0.023748 0.538608 Mulliken charges: 1 1 C -0.474113 2 C 0.579235 3 O -0.425564 4 C 0.123863 5 C -0.439575 6 H 0.126839 7 H 0.124690 8 H 0.124690 9 H 0.127210 10 H 0.127210 11 O -0.447300 12 H 0.159810 13 H 0.146502 14 H 0.146502 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021299 2 C 0.579235 3 O -0.425564 4 C 0.378283 5 C -0.063356 11 O -0.447300 Electronic spatial extent (au): = 804.4041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7594 Y= 0.6266 Z= -0.0000 Tot= 1.8676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3458 YY= -28.6263 ZZ= -36.2937 XY= 3.6829 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2572 YY= 7.4623 ZZ= -0.2051 XY= 3.6829 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0222 YYY= 8.0418 ZZZ= 0.0000 XYY= 3.9594 XXY= 0.7615 XXZ= -0.0000 XZZ= 0.6560 YZZ= 1.1774 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.1905 YYYY= -554.6512 ZZZZ= -56.5107 XXXY= -155.6480 XXXZ= 0.0000 YYYX= -140.3398 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -162.0301 XXZZ= -79.3329 YYZZ= -104.8230 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -53.9999 N-N= 2.318167655784D+02 E-N=-1.183250328189D+03 KE= 3.058958383678D+02 Symmetry A' KE= 2.914785912124D+02 Symmetry A" KE= 1.441724715539D+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 0.015675441 0.000000000 0.021777461 2 6 -0.051458527 -0.000000000 0.082289907 3 8 -0.042744372 -0.000000000 -0.029290063 4 6 -0.000507952 0.000000000 -0.011972912 5 6 -0.012215033 -0.000000000 -0.018166840 6 1 -0.001120662 -0.000000000 0.000580258 7 1 0.002815858 0.000350709 0.001309980 8 1 0.002815858 -0.000350709 0.001309980 9 1 -0.003896300 -0.000717635 -0.003805452 10 1 -0.003896300 0.000717635 -0.003805452 11 8 0.087897232 0.000000000 -0.043991123 12 1 0.001244535 0.000000000 0.006455125 13 1 0.002695111 -0.000909059 -0.001345435 14 1 0.002695111 0.000909059 -0.001345435 ------------------------------------------------------------------- Cartesian Forces: Max 0.087897232 RMS 0.023529652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098116647 RMS 0.019860524 Search for a local minimum. Step number 1 out of a maximum of 65 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 0.00270 0.00369 0.00369 Eigenvalues --- 0.05007 0.05720 0.05720 0.05774 0.07243 Eigenvalues --- 0.07243 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22065 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-4.77257705D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.12246261 RMS(Int)= 0.00154003 Iteration 2 RMS(Cart)= 0.00173421 RMS(Int)= 0.00025949 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00025947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025947 ClnCor: largest displacement from symmetrization is 1.49D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02554 0.00000 -0.06607 -0.06607 2.84410 R2 2.05980 -0.00332 0.00000 -0.00723 -0.00723 2.05257 R3 2.05980 0.00098 0.00000 0.00212 0.00212 2.06193 R4 2.05980 0.00098 0.00000 0.00212 0.00212 2.06193 R5 2.83459 -0.08280 0.00000 -0.19194 -0.19194 2.64265 R6 2.40940 -0.09812 0.00000 -0.10640 -0.10640 2.30300 R7 2.83459 -0.03455 0.00000 -0.08010 -0.08010 2.75449 R8 2.91018 -0.01225 0.00000 -0.03169 -0.03169 2.87848 R9 2.05980 -0.00002 0.00000 -0.00004 -0.00004 2.05976 R10 2.05980 -0.00002 0.00000 -0.00004 -0.00004 2.05976 R11 2.05980 0.00058 0.00000 0.00126 0.00126 2.06106 R12 2.05980 0.00060 0.00000 0.00132 0.00132 2.06112 R13 2.05980 0.00060 0.00000 0.00132 0.00132 2.06112 A1 1.91063 -0.00846 0.00000 -0.03462 -0.03456 1.87607 A2 1.91063 0.00243 0.00000 0.00982 0.00983 1.92046 A3 1.91063 0.00243 0.00000 0.00982 0.00983 1.92046 A4 1.91063 0.00322 0.00000 0.01382 0.01387 1.92450 A5 1.91063 0.00322 0.00000 0.01382 0.01387 1.92450 A6 1.91063 -0.00282 0.00000 -0.01265 -0.01268 1.89795 A7 2.09440 -0.03152 0.00000 -0.09117 -0.09117 2.00322 A8 2.09440 0.02281 0.00000 0.06598 0.06598 2.16037 A9 2.09440 0.00871 0.00000 0.02520 0.02520 2.11959 A10 2.09440 -0.03323 0.00000 -0.09611 -0.09611 1.99828 A11 1.91063 -0.01273 0.00000 -0.04280 -0.04247 1.86816 A12 1.91063 0.00054 0.00000 -0.00951 -0.00906 1.90157 A13 1.91063 0.00054 0.00000 -0.00951 -0.00906 1.90157 A14 1.91063 0.00760 0.00000 0.03434 0.03377 1.94440 A15 1.91063 0.00760 0.00000 0.03434 0.03377 1.94440 A16 1.91063 -0.00356 0.00000 -0.00688 -0.00795 1.90268 A17 1.91063 -0.00330 0.00000 -0.01540 -0.01531 1.89532 A18 1.91063 0.00423 0.00000 0.01840 0.01829 1.92893 A19 1.91063 0.00423 0.00000 0.01840 0.01829 1.92893 A20 1.91063 -0.00099 0.00000 -0.00583 -0.00575 1.90489 A21 1.91063 -0.00099 0.00000 -0.00583 -0.00575 1.90489 A22 1.91063 -0.00317 0.00000 -0.00973 -0.01001 1.90063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00024 0.00000 0.00174 0.00170 -1.04550 D4 2.09440 0.00024 0.00000 0.00174 0.00170 2.09610 D5 1.04720 -0.00024 0.00000 -0.00174 -0.00170 1.04550 D6 -2.09440 -0.00024 0.00000 -0.00174 -0.00170 -2.09610 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04720 0.00185 0.00000 0.01003 0.01024 -1.03696 D11 1.04720 -0.00185 0.00000 -0.01003 -0.01024 1.03696 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04720 -0.00065 0.00000 -0.00531 -0.00540 -1.05260 D14 1.04720 0.00065 0.00000 0.00531 0.00540 1.05260 D15 1.04720 0.00248 0.00000 0.01682 0.01725 1.06445 D16 -3.14159 0.00183 0.00000 0.01151 0.01185 -3.12974 D17 -1.04720 0.00312 0.00000 0.02212 0.02265 -1.02455 D18 -1.04720 -0.00248 0.00000 -0.01682 -0.01725 -1.06445 D19 1.04720 -0.00312 0.00000 -0.02212 -0.02265 1.02455 D20 3.14159 -0.00183 0.00000 -0.01151 -0.01185 3.12974 Item Value Threshold Converged? Maximum Force 0.098117 0.000450 NO RMS Force 0.019861 0.000300 NO Maximum Displacement 0.267041 0.001800 NO RMS Displacement 0.121842 0.001200 NO Predicted change in Energy=-2.560858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071022 0.000000 0.129900 2 6 0 0.033881 0.000000 1.634477 3 8 0 1.288739 0.000000 2.251678 4 6 0 1.245575 0.000000 3.708654 5 6 0 2.688095 0.000000 4.197899 6 1 0 2.685410 0.000000 5.288564 7 1 0 3.212662 -0.887387 3.841541 8 1 0 3.212662 0.887387 3.841541 9 1 0 0.710763 0.887456 4.046964 10 1 0 0.710763 -0.887456 4.046964 11 8 0 -0.995484 0.000000 2.286878 12 1 0 -0.956558 0.000000 -0.222021 13 1 0 0.594149 0.886887 -0.231103 14 1 0 0.594149 -0.886887 -0.231103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505035 0.000000 3 O 2.446380 1.398430 0.000000 4 C 3.766570 2.402168 1.457615 0.000000 5 C 4.837116 3.689985 2.397076 1.523229 0.000000 6 H 5.783324 4.514749 3.342658 2.137578 1.090668 7 H 4.943038 3.970294 2.648886 2.162069 1.090696 8 H 4.943038 3.970294 2.648886 2.162069 1.090696 9 H 4.066968 2.658165 2.084391 1.089980 2.172603 10 H 4.066968 2.658165 2.084391 1.089980 2.172603 11 O 2.406240 1.218696 2.284495 2.654014 4.149790 12 H 1.086172 2.104176 3.340741 4.505508 5.728804 13 H 1.091124 2.140293 2.726394 4.090551 4.978678 14 H 1.091124 2.140293 2.726394 4.090551 4.978678 6 7 8 9 10 6 H 0.000000 7 H 1.777449 0.000000 8 H 1.777449 1.774775 0.000000 9 H 2.495672 3.074372 2.510318 0.000000 10 H 2.495672 2.510318 3.074372 1.774912 0.000000 11 O 4.749642 4.573065 4.573065 2.607059 2.607059 12 H 6.605337 5.889175 5.889175 4.668166 4.668166 13 H 5.968807 5.156654 4.841801 4.279655 4.632898 14 H 5.968807 4.841801 5.156654 4.632898 4.279655 11 12 13 14 11 O 0.000000 12 H 2.509202 0.000000 13 H 3.107045 1.786433 0.000000 14 H 3.107045 1.786433 1.773773 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.366197 -0.092033 -0.000000 2 6 0 0.923560 -0.520904 0.000000 3 8 0 -0.000000 0.529164 -0.000000 4 6 0 -1.395115 0.106914 0.000000 5 6 0 -2.244183 1.371552 -0.000000 6 1 0 -3.296279 1.084062 -0.000000 7 1 0 -2.037222 1.970992 0.887387 8 1 0 -2.037222 1.970992 -0.887387 9 1 0 -1.581978 -0.497701 -0.887456 10 1 0 -1.581978 -0.497701 0.887456 11 8 0 0.562696 -1.684947 0.000000 12 1 0 2.974320 -0.992009 0.000000 13 1 0 2.578017 0.507230 -0.886887 14 1 0 2.578017 0.507230 0.886887 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6478217 2.0153348 1.6863590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.1702714294 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.23D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122495/Gau-1346198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.791542 -0.000000 0.000000 0.611115 Ang= 75.34 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') 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') 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) = -307.808629748 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0045 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 0.004692670 0.000000000 0.006220114 2 6 -0.000854609 -0.000000000 0.030257343 3 8 -0.026707835 -0.000000000 -0.014684184 4 6 0.008755765 0.000000000 -0.004538974 5 6 -0.007221120 -0.000000000 -0.003263210 6 1 0.001943293 0.000000000 0.000969009 7 1 0.000934954 0.000018825 0.000775954 8 1 0.000934954 -0.000018825 0.000775954 9 1 -0.001636639 -0.000567005 -0.000398999 10 1 -0.001636639 0.000567005 -0.000398999 11 8 0.018673627 0.000000000 -0.012406296 12 1 0.000214175 0.000000000 -0.001392609 13 1 0.000953702 -0.000776902 -0.000957552 14 1 0.000953702 0.000776902 -0.000957552 ------------------------------------------------------------------- Cartesian Forces: Max 0.030257343 RMS 0.007851893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031266445 RMS 0.005901541 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.74D-02 DEPred=-2.56D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1018D-01 Trust test= 1.07D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05207 0.05536 0.05576 0.05745 0.07177 Eigenvalues --- 0.07411 0.10925 0.13424 0.15906 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16218 0.22047 Eigenvalues --- 0.22805 0.25000 0.26470 0.28464 0.29031 Eigenvalues --- 0.30523 0.33541 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34907 Eigenvalues --- 0.73919 RFO step: Lambda=-2.77978435D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.26981. Iteration 1 RMS(Cart)= 0.05501113 RMS(Int)= 0.00106596 Iteration 2 RMS(Cart)= 0.00178118 RMS(Int)= 0.00008105 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008105 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84410 -0.00274 -0.01783 0.01412 -0.00371 2.84040 R2 2.05257 0.00025 -0.00195 0.00356 0.00161 2.05418 R3 2.06193 0.00014 0.00057 -0.00027 0.00031 2.06223 R4 2.06193 0.00014 0.00057 -0.00027 0.00031 2.06223 R5 2.64265 -0.03127 -0.05179 -0.04899 -0.10077 2.54188 R6 2.30300 -0.02241 -0.02871 -0.00620 -0.03490 2.26810 R7 2.75449 -0.00614 -0.02161 0.00641 -0.01520 2.73929 R8 2.87848 -0.00346 -0.00855 -0.00270 -0.01125 2.86724 R9 2.05976 0.00022 -0.00001 0.00080 0.00079 2.06055 R10 2.05976 0.00022 -0.00001 0.00080 0.00079 2.06055 R11 2.06106 0.00096 0.00034 0.00302 0.00336 2.06443 R12 2.06112 0.00018 0.00035 0.00017 0.00053 2.06164 R13 2.06112 0.00018 0.00035 0.00017 0.00053 2.06164 A1 1.87607 0.00207 -0.00933 0.03801 0.02856 1.90463 A2 1.92046 0.00071 0.00265 -0.00157 0.00100 1.92147 A3 1.92046 0.00071 0.00265 -0.00157 0.00100 1.92147 A4 1.92450 -0.00078 0.00374 -0.00933 -0.00571 1.91879 A5 1.92450 -0.00078 0.00374 -0.00933 -0.00571 1.91879 A6 1.89795 -0.00189 -0.00342 -0.01584 -0.01929 1.87866 A7 2.00322 -0.01492 -0.02460 -0.03671 -0.06131 1.94191 A8 2.16037 0.00690 0.01780 0.00703 0.02483 2.18520 A9 2.11959 0.00801 0.00680 0.02969 0.03649 2.15608 A10 1.99828 0.00242 -0.02593 0.05242 0.02648 2.02477 A11 1.86816 0.00098 -0.01146 0.02994 0.01846 1.88663 A12 1.90157 -0.00102 -0.00245 0.00359 0.00117 1.90274 A13 1.90157 -0.00102 -0.00245 0.00359 0.00117 1.90274 A14 1.94440 0.00112 0.00911 -0.00760 0.00128 1.94568 A15 1.94440 0.00112 0.00911 -0.00760 0.00128 1.94568 A16 1.90268 -0.00125 -0.00215 -0.02051 -0.02295 1.87973 A17 1.89532 0.00229 -0.00413 0.02734 0.02315 1.91847 A18 1.92893 0.00101 0.00494 -0.00239 0.00248 1.93140 A19 1.92893 0.00101 0.00494 -0.00239 0.00248 1.93140 A20 1.90489 -0.00169 -0.00155 -0.00873 -0.01034 1.89455 A21 1.90489 -0.00169 -0.00155 -0.00873 -0.01034 1.89455 A22 1.90063 -0.00099 -0.00270 -0.00529 -0.00806 1.89256 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04550 0.00072 0.00046 0.01078 0.01127 -1.03422 D4 2.09610 0.00072 0.00046 0.01078 0.01127 2.10737 D5 1.04550 -0.00072 -0.00046 -0.01078 -0.01127 1.03422 D6 -2.09610 -0.00072 -0.00046 -0.01078 -0.01127 -2.10737 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.03696 0.00134 0.00276 0.01028 0.01313 -1.02383 D11 1.03696 -0.00134 -0.00276 -0.01028 -0.01313 1.02383 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05260 -0.00004 -0.00146 0.00489 0.00343 -1.04917 D14 1.05260 0.00004 0.00146 -0.00489 -0.00343 1.04917 D15 1.06445 -0.00001 0.00465 -0.01856 -0.01380 1.05065 D16 -3.12974 -0.00005 0.00320 -0.01367 -0.01038 -3.14012 D17 -1.02455 0.00003 0.00611 -0.02344 -0.01723 -1.04177 D18 -1.06445 0.00001 -0.00465 0.01856 0.01380 -1.05065 D19 1.02455 -0.00003 -0.00611 0.02344 0.01723 1.04177 D20 3.12974 0.00005 -0.00320 0.01367 0.01038 3.14012 Item Value Threshold Converged? Maximum Force 0.031266 0.000450 NO RMS Force 0.005902 0.000300 NO Maximum Displacement 0.146392 0.001800 NO RMS Displacement 0.056024 0.001200 NO Predicted change in Energy=-3.383375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102111 0.000000 0.174134 2 6 0 -0.004505 0.000000 1.673421 3 8 0 1.211272 0.000000 2.248910 4 6 0 1.228480 0.000000 3.698377 5 6 0 2.676203 0.000000 4.152500 6 1 0 2.723939 0.000000 5.243904 7 1 0 3.195740 -0.885050 3.782376 8 1 0 3.195740 0.885050 3.782376 9 1 0 0.696578 0.880473 4.060060 10 1 0 0.696578 -0.880473 4.060060 11 8 0 -1.031837 0.000000 2.294011 12 1 0 -0.897051 0.000000 -0.254002 13 1 0 0.651290 0.880844 -0.162646 14 1 0 0.651290 -0.880844 -0.162646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503073 0.000000 3 O 2.352644 1.345103 0.000000 4 C 3.699865 2.370802 1.449569 0.000000 5 C 4.738496 3.651305 2.402015 1.517277 0.000000 6 H 5.707587 4.493635 3.355317 2.150593 1.092447 7 H 4.834591 3.933519 2.659501 2.158815 1.090974 8 H 4.834591 3.933519 2.659501 2.158815 1.090974 9 H 4.028529 2.638711 2.078559 1.090398 2.168569 10 H 4.028529 2.638711 2.078559 1.090398 2.168569 11 O 2.404104 1.200226 2.243562 2.661066 4.147715 12 H 1.087026 2.124052 3.272551 4.487670 5.673218 13 H 1.091286 2.139415 2.627750 4.002066 4.847334 14 H 1.091286 2.139415 2.627750 4.002066 4.847334 6 7 8 9 10 6 H 0.000000 7 H 1.772561 0.000000 8 H 1.772561 1.770100 0.000000 9 H 2.507372 3.072457 2.514546 0.000000 10 H 2.507372 2.514546 3.072457 1.760946 0.000000 11 O 4.775743 4.568473 4.568473 2.623276 2.623276 12 H 6.583201 5.816064 5.816064 4.682522 4.682522 13 H 5.856837 5.015556 4.694405 4.222949 4.575536 14 H 5.856837 4.694405 5.015556 4.575536 4.222949 11 12 13 14 11 O 0.000000 12 H 2.551575 0.000000 13 H 3.105473 1.783702 0.000000 14 H 3.105473 1.783702 1.761688 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.313525 0.048913 0.000000 2 6 0 0.917292 -0.507651 -0.000000 3 8 0 0.000000 0.476157 0.000000 4 6 0 -1.386338 0.052696 -0.000000 5 6 0 -2.258374 1.294341 0.000000 6 1 0 -3.312797 1.008628 0.000000 7 1 0 -2.063362 1.901698 0.885050 8 1 0 -2.063362 1.901698 -0.885050 9 1 0 -1.569553 -0.563880 -0.880473 10 1 0 -1.569553 -0.563880 0.880473 11 8 0 0.637722 -1.674862 -0.000000 12 1 0 3.024678 -0.773209 -0.000000 13 1 0 2.467769 0.674395 -0.880844 14 1 0 2.467769 0.674395 0.880844 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5338990 2.0768432 1.7239642 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.6124115952 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.23D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122495/Gau-1346198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999790 -0.000000 0.000000 -0.020511 Ang= -2.35 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') 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') 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) = -307.811335838 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0039 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 -0.000579065 -0.000000000 -0.001838262 2 6 0.004294287 0.000000000 -0.004457685 3 8 0.004437824 0.000000000 0.004090160 4 6 0.002804512 0.000000000 0.002680865 5 6 -0.001919858 -0.000000000 -0.003118761 6 1 -0.000374947 -0.000000000 -0.000398582 7 1 0.000704110 -0.000224737 0.000394328 8 1 0.000704110 0.000224737 0.000394328 9 1 -0.000938425 0.000470488 -0.001049956 10 1 -0.000938425 -0.000470488 -0.001049956 11 8 -0.008912363 -0.000000000 0.005084018 12 1 0.000116908 0.000000000 -0.000432200 13 1 0.000300666 -0.000035520 -0.000149148 14 1 0.000300666 0.000035520 -0.000149148 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912363 RMS 0.002282086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010257611 RMS 0.001708119 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.71D-03 DEPred=-3.38D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5686D-01 Trust test= 8.00D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05033 0.05504 0.05584 0.05592 0.07152 Eigenvalues --- 0.07180 0.10976 0.13530 0.15718 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16188 0.22166 Eigenvalues --- 0.23315 0.25000 0.26313 0.28306 0.28939 Eigenvalues --- 0.33047 0.34716 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34850 0.37556 Eigenvalues --- 0.84578 RFO step: Lambda=-2.76425506D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09943. Iteration 1 RMS(Cart)= 0.00895739 RMS(Int)= 0.00005457 Iteration 2 RMS(Cart)= 0.00005222 RMS(Int)= 0.00003835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003835 ClnCor: largest displacement from symmetrization is 7.00D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84040 0.00257 0.00037 0.00656 0.00692 2.84732 R2 2.05418 0.00006 -0.00016 0.00023 0.00007 2.05426 R3 2.06223 0.00017 -0.00003 0.00050 0.00046 2.06270 R4 2.06223 0.00017 -0.00003 0.00050 0.00046 2.06270 R5 2.54188 0.00488 0.01002 -0.00035 0.00967 2.55155 R6 2.26810 0.01026 0.00347 0.00788 0.01135 2.27944 R7 2.73929 -0.00215 0.00151 -0.00878 -0.00727 2.73202 R8 2.86724 -0.00166 0.00112 -0.00698 -0.00586 2.86138 R9 2.06055 0.00049 -0.00008 0.00134 0.00126 2.06182 R10 2.06055 0.00049 -0.00008 0.00134 0.00126 2.06182 R11 2.06443 -0.00042 -0.00033 -0.00069 -0.00102 2.06341 R12 2.06164 0.00038 -0.00005 0.00106 0.00101 2.06265 R13 2.06164 0.00038 -0.00005 0.00106 0.00101 2.06265 A1 1.90463 0.00071 -0.00284 0.00764 0.00481 1.90944 A2 1.92147 -0.00001 -0.00010 -0.00026 -0.00036 1.92111 A3 1.92147 -0.00001 -0.00010 -0.00026 -0.00036 1.92111 A4 1.91879 -0.00019 0.00057 -0.00026 0.00032 1.91911 A5 1.91879 -0.00019 0.00057 -0.00026 0.00032 1.91911 A6 1.87866 -0.00032 0.00192 -0.00680 -0.00489 1.87377 A7 1.94191 -0.00076 0.00610 -0.01129 -0.00519 1.93671 A8 2.18520 0.00009 -0.00247 0.00433 0.00186 2.18706 A9 2.15608 0.00067 -0.00363 0.00696 0.00333 2.15941 A10 2.02477 0.00102 -0.00263 0.00483 0.00219 2.02696 A11 1.88663 -0.00153 -0.00184 -0.00703 -0.00882 1.87780 A12 1.90274 -0.00040 -0.00012 -0.00844 -0.00851 1.89424 A13 1.90274 -0.00040 -0.00012 -0.00844 -0.00851 1.89424 A14 1.94568 0.00137 -0.00013 0.01170 0.01149 1.95717 A15 1.94568 0.00137 -0.00013 0.01170 0.01149 1.95717 A16 1.87973 -0.00047 0.00228 -0.00029 0.00182 1.88155 A17 1.91847 -0.00097 -0.00230 -0.00498 -0.00726 1.91121 A18 1.93140 0.00100 -0.00025 0.00736 0.00710 1.93850 A19 1.93140 0.00100 -0.00025 0.00736 0.00710 1.93850 A20 1.89455 -0.00023 0.00103 -0.00455 -0.00350 1.89105 A21 1.89455 -0.00023 0.00103 -0.00455 -0.00350 1.89105 A22 1.89256 -0.00062 0.00080 -0.00104 -0.00030 1.89226 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03422 0.00021 -0.00112 0.00434 0.00322 -1.03101 D4 2.10737 0.00021 -0.00112 0.00434 0.00322 2.11059 D5 1.03422 -0.00021 0.00112 -0.00434 -0.00322 1.03101 D6 -2.10737 -0.00021 0.00112 -0.00434 -0.00322 -2.11059 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02383 0.00050 -0.00131 0.00495 0.00365 -1.02018 D11 1.02383 -0.00050 0.00131 -0.00495 -0.00365 1.02018 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.04917 -0.00027 -0.00034 -0.00418 -0.00454 -1.05371 D14 1.04917 0.00027 0.00034 0.00418 0.00454 1.05371 D15 1.05065 0.00064 0.00137 0.00785 0.00929 1.05993 D16 -3.14012 0.00038 0.00103 0.00368 0.00474 -3.13538 D17 -1.04177 0.00091 0.00171 0.01203 0.01383 -1.02795 D18 -1.05065 -0.00064 -0.00137 -0.00785 -0.00929 -1.05993 D19 1.04177 -0.00091 -0.00171 -0.01203 -0.01383 1.02795 D20 3.14012 -0.00038 -0.00103 -0.00368 -0.00474 3.13538 Item Value Threshold Converged? Maximum Force 0.010258 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.027265 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-1.763625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105359 0.000000 0.177507 2 6 0 -0.011021 0.000000 1.679743 3 8 0 1.208729 0.000000 2.258801 4 6 0 1.227426 0.000000 3.704401 5 6 0 2.676601 0.000000 4.143293 6 1 0 2.727179 0.000000 5.234028 7 1 0 3.198071 -0.885388 3.775123 8 1 0 3.198071 0.885388 3.775123 9 1 0 0.690697 0.881597 4.058145 10 1 0 0.690697 -0.881597 4.058145 11 8 0 -1.046265 0.000000 2.298823 12 1 0 -0.889010 0.000000 -0.261742 13 1 0 0.659647 0.879466 -0.155280 14 1 0 0.659647 -0.879466 -0.155280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506737 0.000000 3 O 2.355676 1.350221 0.000000 4 C 3.701083 2.373392 1.445721 0.000000 5 C 4.726388 3.645872 2.388714 1.514178 0.000000 6 H 5.695818 4.486723 3.340309 2.142199 1.091907 7 H 4.826139 3.933547 2.653417 2.161563 1.091509 8 H 4.826139 3.933547 2.653417 2.161563 1.091509 9 H 4.022336 2.631809 2.069591 1.091066 2.174460 10 H 4.022336 2.631809 2.069591 1.091066 2.174460 11 O 2.413756 1.206230 2.255349 2.673073 4.154732 12 H 1.087065 2.130781 3.279275 4.495508 5.667267 13 H 1.091532 2.142560 2.627306 3.999121 4.829005 14 H 1.091532 2.142560 2.627306 3.999121 4.829005 6 7 8 9 10 6 H 0.000000 7 H 1.770326 0.000000 8 H 1.770326 1.770776 0.000000 9 H 2.511408 3.080464 2.523299 0.000000 10 H 2.511408 2.523299 3.080464 1.763193 0.000000 11 O 4.780618 4.580148 4.580148 2.624779 2.624779 12 H 6.578777 5.812437 5.812437 4.683387 4.683387 13 H 5.838903 5.000637 4.678857 4.213540 4.566755 14 H 5.838903 4.678857 5.000637 4.566755 4.213540 11 12 13 14 11 O 0.000000 12 H 2.565389 0.000000 13 H 3.115480 1.784134 0.000000 14 H 3.115480 1.784134 1.758931 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.311686 0.021266 0.000000 2 6 0 0.907581 -0.525311 0.000000 3 8 0 0.000000 0.474386 -0.000000 4 6 0 -1.389028 0.073500 -0.000000 5 6 0 -2.228916 1.333389 -0.000000 6 1 0 -3.287533 1.065820 -0.000000 7 1 0 -2.027600 1.939155 0.885388 8 1 0 -2.027600 1.939155 -0.885388 9 1 0 -1.572117 -0.542691 -0.881597 10 1 0 -1.572117 -0.542691 0.881597 11 8 0 0.614951 -1.695507 0.000000 12 1 0 3.020162 -0.803217 0.000000 13 1 0 2.469630 0.648191 -0.879466 14 1 0 2.469630 0.648191 0.879466 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4438427 2.0808907 1.7230374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3566003269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.29D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122495/Gau-1346198.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.000000 0.000000 0.007594 Ang= 0.87 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') 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') 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) = -307.811483549 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468932 -0.000000000 -0.000155681 2 6 0.000115780 0.000000000 -0.000870448 3 8 -0.000943372 -0.000000000 -0.000926600 4 6 0.000999245 0.000000000 0.000704548 5 6 -0.000839728 -0.000000000 -0.000016183 6 1 0.000301315 0.000000000 0.000259285 7 1 -0.000067432 -0.000010895 0.000067873 8 1 -0.000067432 0.000010895 0.000067873 9 1 0.000002847 0.000072019 0.000287702 10 1 0.000002847 -0.000072019 0.000287702 11 8 0.000902231 0.000000000 0.000097527 12 1 0.000053167 0.000000000 -0.000072933 13 1 0.000004732 0.000084900 0.000134667 14 1 0.000004732 -0.000084900 0.000134667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999245 RMS 0.000384180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660993 RMS 0.000350796 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-04 DEPred=-1.76D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 8.4853D-01 1.2851D-01 Trust test= 8.38D-01 RLast= 4.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05078 0.05401 0.05610 0.05767 0.07039 Eigenvalues --- 0.07138 0.10942 0.13494 0.15343 0.16000 Eigenvalues --- 0.16000 0.16002 0.16041 0.16437 0.22402 Eigenvalues --- 0.23280 0.25166 0.26759 0.27751 0.28836 Eigenvalues --- 0.34683 0.34705 0.34796 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36990 0.37749 Eigenvalues --- 0.86095 RFO step: Lambda=-1.40226570D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12456. Iteration 1 RMS(Cart)= 0.00259091 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 ClnCor: largest displacement from symmetrization is 6.38D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84732 -0.00007 -0.00086 0.00073 -0.00014 2.84718 R2 2.05426 -0.00002 -0.00001 -0.00006 -0.00007 2.05418 R3 2.06270 0.00003 -0.00006 0.00015 0.00009 2.06279 R4 2.06270 0.00003 -0.00006 0.00015 0.00009 2.06279 R5 2.55155 -0.00024 -0.00120 0.00096 -0.00024 2.55130 R6 2.27944 -0.00072 -0.00141 0.00090 -0.00052 2.27893 R7 2.73202 0.00166 0.00091 0.00307 0.00398 2.73599 R8 2.86138 -0.00053 0.00073 -0.00256 -0.00183 2.85955 R9 2.06182 0.00015 -0.00016 0.00057 0.00041 2.06222 R10 2.06182 0.00015 -0.00016 0.00057 0.00041 2.06222 R11 2.06341 0.00027 0.00013 0.00049 0.00062 2.06402 R12 2.06265 -0.00005 -0.00013 0.00005 -0.00007 2.06258 R13 2.06265 -0.00005 -0.00013 0.00005 -0.00007 2.06258 A1 1.90944 0.00021 -0.00060 0.00164 0.00104 1.91048 A2 1.92111 -0.00022 0.00004 -0.00124 -0.00119 1.91992 A3 1.92111 -0.00022 0.00004 -0.00124 -0.00119 1.91992 A4 1.91911 0.00003 -0.00004 0.00036 0.00033 1.91944 A5 1.91911 0.00003 -0.00004 0.00036 0.00033 1.91944 A6 1.87377 0.00017 0.00061 0.00006 0.00067 1.87444 A7 1.93671 0.00087 0.00065 0.00225 0.00290 1.93961 A8 2.18706 0.00019 -0.00023 0.00098 0.00075 2.18781 A9 2.15941 -0.00106 -0.00042 -0.00323 -0.00365 2.15576 A10 2.02696 0.00042 -0.00027 0.00133 0.00105 2.02802 A11 1.87780 0.00046 0.00110 0.00063 0.00172 1.87953 A12 1.89424 0.00000 0.00106 -0.00019 0.00087 1.89510 A13 1.89424 0.00000 0.00106 -0.00019 0.00087 1.89510 A14 1.95717 -0.00026 -0.00143 0.00019 -0.00123 1.95595 A15 1.95717 -0.00026 -0.00143 0.00019 -0.00123 1.95595 A16 1.88155 0.00006 -0.00023 -0.00066 -0.00086 1.88068 A17 1.91121 0.00043 0.00090 0.00100 0.00191 1.91312 A18 1.93850 -0.00010 -0.00088 0.00060 -0.00028 1.93822 A19 1.93850 -0.00010 -0.00088 0.00060 -0.00028 1.93822 A20 1.89105 -0.00016 0.00044 -0.00128 -0.00085 1.89021 A21 1.89105 -0.00016 0.00044 -0.00128 -0.00085 1.89021 A22 1.89226 0.00008 0.00004 0.00025 0.00029 1.89256 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03101 0.00003 -0.00040 0.00072 0.00031 -1.03069 D4 2.11059 0.00003 -0.00040 0.00072 0.00031 2.11090 D5 1.03101 -0.00003 0.00040 -0.00072 -0.00031 1.03069 D6 -2.11059 -0.00003 0.00040 -0.00072 -0.00031 -2.11090 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02018 -0.00003 -0.00045 0.00049 0.00004 -1.02014 D11 1.02018 0.00003 0.00045 -0.00049 -0.00004 1.02014 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05371 0.00001 0.00057 -0.00057 0.00000 -1.05371 D14 1.05371 -0.00001 -0.00057 0.00057 -0.00000 1.05371 D15 1.05993 -0.00015 -0.00116 -0.00029 -0.00145 1.05848 D16 -3.13538 -0.00013 -0.00059 -0.00085 -0.00145 -3.13682 D17 -1.02795 -0.00016 -0.00172 0.00028 -0.00145 -1.02940 D18 -1.05993 0.00015 0.00116 0.00029 0.00145 -1.05848 D19 1.02795 0.00016 0.00172 -0.00028 0.00145 1.02940 D20 3.13538 0.00013 0.00059 0.00085 0.00145 3.13682 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.006259 0.001800 NO RMS Displacement 0.002590 0.001200 NO Predicted change in Energy=-9.984797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103348 0.000000 0.174798 2 6 0 -0.009757 0.000000 1.677212 3 8 0 1.209455 0.000000 2.257098 4 6 0 1.228656 0.000000 3.704796 5 6 0 2.676290 0.000000 4.145426 6 1 0 2.727441 0.000000 5.236461 7 1 0 3.197997 -0.885449 3.777860 8 1 0 3.197997 0.885449 3.777860 9 1 0 0.692072 0.881494 4.059680 10 1 0 0.692072 -0.881494 4.059680 11 8 0 -1.042953 0.000000 2.299176 12 1 0 -0.891486 0.000000 -0.263305 13 1 0 0.657347 0.879722 -0.157954 14 1 0 0.657347 -0.879722 -0.157954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506665 0.000000 3 O 2.357848 1.350092 0.000000 4 C 3.705025 2.375872 1.447826 0.000000 5 C 4.731376 3.647866 2.391105 1.513207 0.000000 6 H 5.701430 4.490046 3.343783 2.142978 1.092234 7 H 4.831452 3.935281 2.655379 2.160478 1.091469 8 H 4.831452 3.935281 2.655379 2.160478 1.091469 9 H 4.026902 2.635480 2.072202 1.091282 2.172902 10 H 4.026902 2.635480 2.072202 1.091282 2.172902 11 O 2.413915 1.205957 2.252801 2.671325 4.152277 12 H 1.087027 2.131443 3.281217 4.498981 5.671501 13 H 1.091581 2.141675 2.628918 4.002642 4.834161 14 H 1.091581 2.141675 2.628918 4.002642 4.834161 6 7 8 9 10 6 H 0.000000 7 H 1.770017 0.000000 8 H 1.770017 1.770899 0.000000 9 H 2.510891 3.079152 2.521726 0.000000 10 H 2.510891 2.521726 3.079152 1.762989 0.000000 11 O 4.779489 4.577792 4.577792 2.624256 2.624256 12 H 6.583621 5.817122 5.817122 4.687525 4.687525 13 H 5.844562 5.006132 4.684609 4.217777 4.570725 14 H 5.844562 4.684609 5.006132 4.570725 4.217777 11 12 13 14 11 O 0.000000 12 H 2.566954 0.000000 13 H 3.114870 1.784346 0.000000 14 H 3.114870 1.784346 1.759444 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314526 0.024946 0.000000 2 6 0 0.910607 -0.521911 -0.000000 3 8 0 0.000000 0.474856 0.000000 4 6 0 -1.390219 0.070516 -0.000000 5 6 0 -2.234332 1.326410 0.000000 6 1 0 -3.292759 1.056769 0.000000 7 1 0 -2.035113 1.932707 0.885449 8 1 0 -2.035113 1.932707 -0.885449 9 1 0 -1.572965 -0.546306 -0.881494 10 1 0 -1.572965 -0.546306 0.881494 11 8 0 0.617422 -1.691686 -0.000000 12 1 0 3.024013 -0.798617 -0.000000 13 1 0 2.471018 0.651961 -0.879722 14 1 0 2.471018 0.651961 0.879722 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4573674 2.0782280 1.7217816 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3092505956 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.29D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122495/Gau-1346198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001225 Ang= -0.14 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') 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') 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) = -307.811493594 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042351 -0.000000000 0.000070842 2 6 0.000159641 0.000000000 0.000112018 3 8 -0.000070389 -0.000000000 -0.000338282 4 6 0.000149023 0.000000000 0.000275849 5 6 -0.000215056 -0.000000000 -0.000164016 6 1 0.000052003 0.000000000 0.000050811 7 1 0.000032258 -0.000005940 0.000034099 8 1 0.000032258 0.000005940 0.000034099 9 1 -0.000027151 -0.000018119 -0.000040798 10 1 -0.000027151 0.000018119 -0.000040798 11 8 -0.000071306 -0.000000000 -0.000089646 12 1 0.000026450 0.000000000 0.000029585 13 1 0.000000885 0.000017080 0.000033118 14 1 0.000000885 -0.000017080 0.000033118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338282 RMS 0.000093654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178941 RMS 0.000055786 Search for a local minimum. Step number 5 out of a maximum of 65 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= -1.00D-05 DEPred=-9.98D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 8.4853D-01 2.5942D-02 Trust test= 1.01D+00 RLast= 8.65D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.05067 0.05377 0.05600 0.05781 0.07013 Eigenvalues --- 0.07136 0.10834 0.13502 0.14972 0.15715 Eigenvalues --- 0.16000 0.16000 0.16043 0.16374 0.22376 Eigenvalues --- 0.23098 0.25746 0.26950 0.27814 0.29236 Eigenvalues --- 0.34410 0.34671 0.34749 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34830 0.35614 0.39141 Eigenvalues --- 0.86869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.06584945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00524 -0.00524 Iteration 1 RMS(Cart)= 0.00034753 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.56D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84718 -0.00017 -0.00000 -0.00051 -0.00051 2.84668 R2 2.05418 -0.00004 -0.00000 -0.00010 -0.00010 2.05408 R3 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R4 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R5 2.55130 -0.00015 -0.00000 -0.00040 -0.00040 2.55091 R6 2.27893 0.00002 -0.00000 0.00008 0.00008 2.27900 R7 2.73599 0.00015 0.00002 0.00059 0.00061 2.73660 R8 2.85955 -0.00011 -0.00001 -0.00050 -0.00051 2.85904 R9 2.06222 -0.00001 0.00000 -0.00001 -0.00001 2.06221 R10 2.06222 -0.00001 0.00000 -0.00001 -0.00001 2.06221 R11 2.06402 0.00005 0.00000 0.00017 0.00018 2.06420 R12 2.06258 0.00001 -0.00000 0.00003 0.00003 2.06261 R13 2.06258 0.00001 -0.00000 0.00003 0.00003 2.06261 A1 1.91048 -0.00001 0.00001 0.00009 0.00010 1.91058 A2 1.91992 -0.00004 -0.00001 -0.00033 -0.00033 1.91959 A3 1.91992 -0.00004 -0.00001 -0.00033 -0.00033 1.91959 A4 1.91944 0.00003 0.00000 0.00016 0.00016 1.91960 A5 1.91944 0.00003 0.00000 0.00016 0.00016 1.91960 A6 1.87444 0.00004 0.00000 0.00024 0.00024 1.87468 A7 1.93961 -0.00010 0.00002 -0.00032 -0.00031 1.93930 A8 2.18781 -0.00008 0.00000 -0.00028 -0.00027 2.18754 A9 2.15576 0.00018 -0.00002 0.00060 0.00058 2.15634 A10 2.02802 -0.00008 0.00001 -0.00019 -0.00018 2.02784 A11 1.87953 0.00002 0.00001 0.00013 0.00014 1.87966 A12 1.89510 -0.00004 0.00000 -0.00035 -0.00035 1.89475 A13 1.89510 -0.00004 0.00000 -0.00035 -0.00035 1.89475 A14 1.95595 0.00004 -0.00001 0.00036 0.00035 1.95630 A15 1.95595 0.00004 -0.00001 0.00036 0.00035 1.95630 A16 1.88068 -0.00002 -0.00000 -0.00018 -0.00018 1.88050 A17 1.91312 0.00005 0.00001 0.00031 0.00032 1.91344 A18 1.93822 0.00004 -0.00000 0.00031 0.00031 1.93853 A19 1.93822 0.00004 -0.00000 0.00031 0.00031 1.93853 A20 1.89021 -0.00005 -0.00000 -0.00046 -0.00046 1.88975 A21 1.89021 -0.00005 -0.00000 -0.00046 -0.00046 1.88975 A22 1.89256 -0.00003 0.00000 -0.00007 -0.00007 1.89249 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03069 0.00000 0.00000 0.00005 0.00005 -1.03064 D4 2.11090 0.00000 0.00000 0.00005 0.00005 2.11095 D5 1.03069 -0.00000 -0.00000 -0.00005 -0.00005 1.03064 D6 -2.11090 -0.00000 -0.00000 -0.00005 -0.00005 -2.11095 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02014 0.00003 0.00000 0.00030 0.00030 -1.01984 D11 1.02014 -0.00003 -0.00000 -0.00030 -0.00030 1.01984 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -1.05371 -0.00001 0.00000 -0.00017 -0.00017 -1.05388 D14 1.05371 0.00001 -0.00000 0.00017 0.00017 1.05388 D15 1.05848 0.00001 -0.00001 0.00014 0.00013 1.05862 D16 -3.13682 0.00000 -0.00001 -0.00003 -0.00004 -3.13686 D17 -1.02940 0.00002 -0.00001 0.00031 0.00030 -1.02909 D18 -1.05848 -0.00001 0.00001 -0.00014 -0.00013 -1.05862 D19 1.02940 -0.00002 0.00001 -0.00031 -0.00030 1.02909 D20 3.13682 -0.00000 0.00001 0.00003 0.00004 3.13686 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-3.532933D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = -0.0002 ! ! R2 R(1,12) 1.087 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3501 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4478 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5132 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0913 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0001 ! ! R12 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,12) 109.4624 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0033 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0033 -DE/DX = 0.0 ! ! A4 A(12,1,13) 109.9755 -DE/DX = 0.0 ! ! A5 A(12,1,14) 109.9755 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1316 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 125.3524 -DE/DX = -0.0001 ! ! A9 A(3,2,11) 123.516 -DE/DX = 0.0002 ! ! A10 A(2,3,4) 116.1967 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 107.689 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.5813 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.5813 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.0675 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.0675 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7553 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.6134 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.0518 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.0518 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.3009 -DE/DX = -0.0001 ! ! A21 A(6,5,8) 108.3009 -DE/DX = -0.0001 ! ! A22 A(7,5,8) 108.4356 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.0543 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.9457 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.0543 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.9457 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4498 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4498 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.3732 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.3732 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.6466 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.7266 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.9802 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.6466 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.9802 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 179.7266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103348 0.000000 0.174798 2 6 0 -0.009757 0.000000 1.677212 3 8 0 1.209455 0.000000 2.257098 4 6 0 1.228656 0.000000 3.704796 5 6 0 2.676290 0.000000 4.145426 6 1 0 2.727441 0.000000 5.236461 7 1 0 3.197997 -0.885449 3.777860 8 1 0 3.197997 0.885449 3.777860 9 1 0 0.692072 0.881494 4.059680 10 1 0 0.692072 -0.881494 4.059680 11 8 0 -1.042953 0.000000 2.299176 12 1 0 -0.891486 0.000000 -0.263305 13 1 0 0.657347 0.879722 -0.157954 14 1 0 0.657347 -0.879722 -0.157954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506665 0.000000 3 O 2.357848 1.350092 0.000000 4 C 3.705025 2.375872 1.447826 0.000000 5 C 4.731376 3.647866 2.391105 1.513207 0.000000 6 H 5.701430 4.490046 3.343783 2.142978 1.092234 7 H 4.831452 3.935281 2.655379 2.160478 1.091469 8 H 4.831452 3.935281 2.655379 2.160478 1.091469 9 H 4.026902 2.635480 2.072202 1.091282 2.172902 10 H 4.026902 2.635480 2.072202 1.091282 2.172902 11 O 2.413915 1.205957 2.252801 2.671325 4.152277 12 H 1.087027 2.131443 3.281217 4.498981 5.671501 13 H 1.091581 2.141675 2.628918 4.002642 4.834161 14 H 1.091581 2.141675 2.628918 4.002642 4.834161 6 7 8 9 10 6 H 0.000000 7 H 1.770017 0.000000 8 H 1.770017 1.770899 0.000000 9 H 2.510891 3.079152 2.521726 0.000000 10 H 2.510891 2.521726 3.079152 1.762989 0.000000 11 O 4.779489 4.577792 4.577792 2.624256 2.624256 12 H 6.583621 5.817122 5.817122 4.687525 4.687525 13 H 5.844562 5.006132 4.684609 4.217777 4.570725 14 H 5.844562 4.684609 5.006132 4.570725 4.217777 11 12 13 14 11 O 0.000000 12 H 2.566954 0.000000 13 H 3.114870 1.784346 0.000000 14 H 3.114870 1.784346 1.759444 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314526 0.024946 0.000000 2 6 0 0.910607 -0.521911 0.000000 3 8 0 0.000000 0.474856 -0.000000 4 6 0 -1.390219 0.070516 -0.000000 5 6 0 -2.234332 1.326410 -0.000000 6 1 0 -3.292759 1.056769 -0.000000 7 1 0 -2.035113 1.932707 0.885449 8 1 0 -2.035113 1.932707 -0.885449 9 1 0 -1.572965 -0.546306 -0.881494 10 1 0 -1.572965 -0.546306 0.881494 11 8 0 0.617422 -1.691686 0.000000 12 1 0 3.024013 -0.798617 0.000000 13 1 0 2.471018 0.651961 -0.879722 14 1 0 2.471018 0.651961 0.879722 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4573674 2.0782280 1.7217816 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16920 -19.11205 -10.30299 -10.23094 -10.18169 Alpha occ. eigenvalues -- -10.17251 -1.10914 -1.02301 -0.79252 -0.74449 Alpha occ. eigenvalues -- -0.64557 -0.57480 -0.50269 -0.49878 -0.47599 Alpha occ. eigenvalues -- -0.45237 -0.42254 -0.40879 -0.39769 -0.39358 Alpha occ. eigenvalues -- -0.36280 -0.35984 -0.31069 -0.28189 Alpha virt. eigenvalues -- 0.00093 0.00117 0.01519 0.03115 0.03598 Alpha virt. eigenvalues -- 0.04537 0.05369 0.06108 0.07201 0.08049 Alpha virt. eigenvalues -- 0.08847 0.09174 0.11186 0.11638 0.11923 Alpha virt. eigenvalues -- 0.13894 0.14375 0.16059 0.16215 0.18489 Alpha virt. eigenvalues -- 0.18673 0.19773 0.20040 0.21305 0.22417 Alpha virt. eigenvalues -- 0.23648 0.24105 0.24722 0.26475 0.26866 Alpha virt. eigenvalues -- 0.28716 0.29268 0.32205 0.33237 0.34354 Alpha virt. eigenvalues -- 0.35503 0.38804 0.39126 0.41190 0.44339 Alpha virt. eigenvalues -- 0.45822 0.46430 0.47801 0.48043 0.53191 Alpha virt. eigenvalues -- 0.53775 0.54542 0.56197 0.57561 0.58815 Alpha virt. eigenvalues -- 0.59784 0.60003 0.62363 0.64588 0.65437 Alpha virt. eigenvalues -- 0.67059 0.69775 0.71454 0.72980 0.76519 Alpha virt. eigenvalues -- 0.78527 0.79488 0.81372 0.85130 0.87577 Alpha virt. eigenvalues -- 0.89852 0.91403 0.97067 0.98392 0.98501 Alpha virt. eigenvalues -- 1.04420 1.07516 1.08267 1.10140 1.13397 Alpha virt. eigenvalues -- 1.13970 1.16697 1.17945 1.18316 1.20407 Alpha virt. eigenvalues -- 1.21479 1.25401 1.26028 1.31851 1.33632 Alpha virt. eigenvalues -- 1.43318 1.43862 1.44965 1.45701 1.51166 Alpha virt. eigenvalues -- 1.54838 1.56761 1.62240 1.67799 1.68644 Alpha virt. eigenvalues -- 1.71901 1.74006 1.76353 1.78078 1.84452 Alpha virt. eigenvalues -- 1.87379 1.96263 1.96887 1.99869 2.04895 Alpha virt. eigenvalues -- 2.09523 2.13250 2.15807 2.20908 2.21046 Alpha virt. eigenvalues -- 2.22877 2.23026 2.28408 2.29269 2.34164 Alpha virt. eigenvalues -- 2.34486 2.36398 2.39426 2.45729 2.47132 Alpha virt. eigenvalues -- 2.48415 2.53700 2.56372 2.62060 2.64391 Alpha virt. eigenvalues -- 2.67265 2.67803 2.71668 2.73953 2.80062 Alpha virt. eigenvalues -- 2.83148 2.85936 2.88738 3.11172 3.13257 Alpha virt. eigenvalues -- 3.17167 3.23634 3.23914 3.24394 3.30189 Alpha virt. eigenvalues -- 3.31755 3.32427 3.34205 3.38733 3.41481 Alpha virt. eigenvalues -- 3.42426 3.46005 3.46807 3.51325 3.55179 Alpha virt. eigenvalues -- 3.56590 3.59670 3.63646 3.70101 3.73471 Alpha virt. eigenvalues -- 3.93956 4.03888 4.19383 4.20285 4.22411 Alpha virt. eigenvalues -- 4.22637 4.27182 4.38061 4.49776 4.99839 Alpha virt. eigenvalues -- 5.06520 5.28389 5.37594 5.75771 6.07746 Alpha virt. eigenvalues -- 6.77672 6.88266 6.94242 7.00964 7.01972 Alpha virt. eigenvalues -- 7.12177 7.21866 7.25204 7.44090 7.48904 Alpha virt. eigenvalues -- 23.91155 23.98163 23.99509 24.14711 49.98714 Alpha virt. eigenvalues -- 50.00433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342215 0.076114 -0.120055 -0.053681 0.000994 0.000657 2 C 0.076114 4.869166 0.252626 -0.117232 0.022806 0.003451 3 O -0.120055 0.252626 8.323279 0.128150 -0.049394 0.010796 4 C -0.053681 -0.117232 0.128150 5.123550 0.113017 -0.053342 5 C 0.000994 0.022806 -0.049394 0.113017 5.190014 0.416995 6 H 0.000657 0.003451 0.010796 -0.053342 0.416995 0.556158 7 H -0.000416 -0.001674 -0.001961 -0.035223 0.414094 -0.027535 8 H -0.000416 -0.001674 -0.001961 -0.035223 0.414094 -0.027535 9 H 0.001200 -0.001223 -0.038979 0.427607 -0.039327 -0.003298 10 H 0.001200 -0.001223 -0.038979 0.427607 -0.039327 -0.003298 11 O 0.017513 0.393118 -0.075475 -0.052285 0.018330 0.000478 12 H 0.467134 -0.085460 0.006669 -0.002728 0.000279 -0.000001 13 H 0.386901 -0.022817 0.000988 0.002776 -0.000471 -0.000001 14 H 0.386901 -0.022817 0.000988 0.002776 -0.000471 -0.000001 7 8 9 10 11 12 1 C -0.000416 -0.000416 0.001200 0.001200 0.017513 0.467134 2 C -0.001674 -0.001674 -0.001223 -0.001223 0.393118 -0.085460 3 O -0.001961 -0.001961 -0.038979 -0.038979 -0.075475 0.006669 4 C -0.035223 -0.035223 0.427607 0.427607 -0.052285 -0.002728 5 C 0.414094 0.414094 -0.039327 -0.039327 0.018330 0.000279 6 H -0.027535 -0.027535 -0.003298 -0.003298 0.000478 -0.000001 7 H 0.560472 -0.031196 0.007042 -0.007075 -0.000216 0.000001 8 H -0.031196 0.560472 -0.007075 0.007042 -0.000216 0.000001 9 H 0.007042 -0.007075 0.567226 -0.041861 0.000549 0.000041 10 H -0.007075 0.007042 -0.041861 0.567226 0.000549 0.000041 11 O -0.000216 -0.000216 0.000549 0.000549 8.150682 0.000547 12 H 0.000001 0.000001 0.000041 0.000041 0.000547 0.517037 13 H 0.000017 -0.000017 0.000036 -0.000037 0.000379 -0.025297 14 H -0.000017 0.000017 -0.000037 0.000036 0.000379 -0.025297 13 14 1 C 0.386901 0.386901 2 C -0.022817 -0.022817 3 O 0.000988 0.000988 4 C 0.002776 0.002776 5 C -0.000471 -0.000471 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000036 -0.000037 10 H -0.000037 0.000036 11 O 0.000379 0.000379 12 H -0.025297 -0.025297 13 H 0.543661 -0.026498 14 H -0.026498 0.543661 Mulliken charges: 1 1 C -0.506259 2 C 0.636837 3 O -0.396692 4 C 0.124233 5 C -0.461633 6 H 0.126478 7 H 0.123687 8 H 0.123687 9 H 0.128100 10 H 0.128100 11 O -0.454332 12 H 0.147033 13 H 0.140381 14 H 0.140381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078465 2 C 0.636837 3 O -0.396692 4 C 0.380433 5 C -0.087782 11 O -0.454332 Electronic spatial extent (au): = 722.6468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3518 Y= 2.0682 Z= 0.0000 Tot= 2.0979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7101 YY= -43.5436 ZZ= -35.9786 XY= 1.0627 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0340 YY= -6.7995 ZZ= 0.7655 XY= 1.0627 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1836 YYY= 8.2816 ZZZ= 0.0000 XYY= -3.0174 XXY= -0.4097 XXZ= -0.0000 XZZ= 1.0675 YZZ= -0.4202 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.6597 YYYY= -279.2402 ZZZZ= -55.7715 XXXY= 88.2192 XXXZ= -0.0000 YYYX= 98.8809 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -152.9653 XXZZ= -117.4729 YYZZ= -49.8127 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 32.3339 N-N= 2.433092505956D+02 E-N=-1.206603904197D+03 KE= 3.065933547705D+02 Symmetry A' KE= 2.921275365173D+02 Symmetry A" KE= 1.446581825314D+01 B after Tr= 0.073208 0.000000 -0.055080 Rot= 0.999981 -0.000000 0.006092 -0.000000 Ang= 0.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 O,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.50666513 B2=1.35009182 B3=1.44782562 B4=1.51320747 B5=1.09223357 B6=1.09146904 B7=1.09146904 B8=1.09128243 B9=1.09128243 B10=1.205957 B11=1.08702686 B12=1.09158101 B13=1.09158101 A1=111.13164178 A2=116.19673494 A3=107.68901082 A4=109.61341845 A5=111.05181075 A6=111.05181075 A7=112.0674879 A8=112.0674879 A9=125.35238878 A10=109.46243993 A11=110.00326337 A12=110.00326337 D1=180. D2=180. D3=180. D4=-60.37320042 D5=60.37320042 D6=60.64658481 D7=-60.64658481 D8=180. D9=180. D10=-59.05428273 D11=59.05428273 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O2\BESSELMAN\13-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H8O2 eth yl acetate\\0,1\C,0.1033475255,0.0000000009,0.1747978152\C,-0.00975739 91,0.0000000009,1.6772115716\O,1.20945529,0.000000001,2.2570980722\C,1 .2286560043,0.000000001,3.704796368\C,2.6762895116,0.0000000012,4.1454 255512\H,2.7274412792,0.0000000012,5.2364606893\H,3.1979973406,-0.8854 494957,3.7778595238\H,3.1979973404,0.8854494982,3.7778595239\H,0.69207 20282,0.8814943268,4.0596804767\H,0.6920720285,-0.8814943249,4.0596804 766\O,-1.0429527078,0.0000000007,2.2991759853\H,-0.8914855865,0.000000 0008,-0.2633054455\H,0.6573467586,0.8797217731,-0.157953663\H,0.657346 7589,-0.8797217711,-0.1579536631\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-307.8114936\RMSD=3.070e-09\RMSF=9.365e-05\Dipole=0.8186433,0.,-0.1 052149\Quadrupole=-4.6830786,0.5691351,4.1139435,0.,2.0091661,0.\PG=CS [SG(C4H2O2),X(H6)]\\@ The archive entry for this job was punched. IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 42.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 13 13:18:49 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-1704971/122495/Gau-1346198.chk" -------------------- C4H8O2 ethyl acetate -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1033475255,0.0000000009,0.1747978152 C,0,-0.0097573991,0.0000000009,1.6772115716 O,0,1.20945529,0.000000001,2.2570980722 C,0,1.2286560043,0.000000001,3.704796368 C,0,2.6762895116,0.0000000012,4.1454255512 H,0,2.7274412792,0.0000000012,5.2364606893 H,0,3.1979973406,-0.8854494957,3.7778595238 H,0,3.1979973404,0.8854494982,3.7778595239 H,0,0.6920720282,0.8814943268,4.0596804767 H,0,0.6920720285,-0.8814943249,4.0596804766 O,0,-1.0429527078,0.0000000007,2.2991759853 H,0,-0.8914855865,0.0000000008,-0.2633054455 H,0,0.6573467586,0.8797217731,-0.157953663 H,0,0.6573467589,-0.8797217711,-0.1579536631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3501 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4478 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5132 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0913 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 109.4624 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.0033 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0033 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 109.9755 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 109.9755 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.3975 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1316 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 125.3524 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 123.516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.1967 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.689 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 108.5813 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 108.5813 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 112.0675 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 112.0675 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.7553 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 109.6134 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 111.0518 calculate D2E/DX2 analytically ! ! A19 A(4,5,8) 111.0518 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 108.3009 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 108.3009 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 108.4356 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -59.0543 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 120.9457 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 59.0543 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -120.9457 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -58.4498 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 58.4498 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,7) -60.3732 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 60.3732 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 60.6466 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,7) -179.7266 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,8) -58.9802 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -60.6466 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,7) 58.9802 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 179.7266 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 0.103348 0.000000 0.174798 2 6 0 -0.009757 0.000000 1.677212 3 8 0 1.209455 0.000000 2.257098 4 6 0 1.228656 0.000000 3.704796 5 6 0 2.676290 0.000000 4.145426 6 1 0 2.727441 0.000000 5.236461 7 1 0 3.197997 -0.885449 3.777860 8 1 0 3.197997 0.885449 3.777860 9 1 0 0.692072 0.881494 4.059680 10 1 0 0.692072 -0.881494 4.059680 11 8 0 -1.042953 0.000000 2.299176 12 1 0 -0.891486 0.000000 -0.263305 13 1 0 0.657347 0.879722 -0.157954 14 1 0 0.657347 -0.879722 -0.157954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506665 0.000000 3 O 2.357848 1.350092 0.000000 4 C 3.705025 2.375872 1.447826 0.000000 5 C 4.731376 3.647866 2.391105 1.513207 0.000000 6 H 5.701430 4.490046 3.343783 2.142978 1.092234 7 H 4.831452 3.935281 2.655379 2.160478 1.091469 8 H 4.831452 3.935281 2.655379 2.160478 1.091469 9 H 4.026902 2.635480 2.072202 1.091282 2.172902 10 H 4.026902 2.635480 2.072202 1.091282 2.172902 11 O 2.413915 1.205957 2.252801 2.671325 4.152277 12 H 1.087027 2.131443 3.281217 4.498981 5.671501 13 H 1.091581 2.141675 2.628918 4.002642 4.834161 14 H 1.091581 2.141675 2.628918 4.002642 4.834161 6 7 8 9 10 6 H 0.000000 7 H 1.770017 0.000000 8 H 1.770017 1.770899 0.000000 9 H 2.510891 3.079152 2.521726 0.000000 10 H 2.510891 2.521726 3.079152 1.762989 0.000000 11 O 4.779489 4.577792 4.577792 2.624256 2.624256 12 H 6.583621 5.817122 5.817122 4.687525 4.687525 13 H 5.844562 5.006132 4.684609 4.217777 4.570725 14 H 5.844562 4.684609 5.006132 4.570725 4.217777 11 12 13 14 11 O 0.000000 12 H 2.566954 0.000000 13 H 3.114870 1.784346 0.000000 14 H 3.114870 1.784346 1.759444 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314526 0.024946 -0.000000 2 6 0 0.910607 -0.521911 -0.000000 3 8 0 -0.000000 0.474856 -0.000000 4 6 0 -1.390219 0.070516 0.000000 5 6 0 -2.234332 1.326410 0.000000 6 1 0 -3.292759 1.056769 0.000000 7 1 0 -2.035113 1.932707 0.885449 8 1 0 -2.035113 1.932707 -0.885449 9 1 0 -1.572965 -0.546306 -0.881494 10 1 0 -1.572965 -0.546306 0.881494 11 8 0 0.617422 -1.691686 0.000000 12 1 0 3.024013 -0.798617 -0.000000 13 1 0 2.471018 0.651961 -0.879722 14 1 0 2.471018 0.651961 0.879722 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4573674 2.0782280 1.7217816 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3092505956 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 3.29D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122495/Gau-1346198.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') 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') 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) = -307.811493594 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 210 NOA= 24 NOB= 24 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.57602914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.24D-14 2.78D-09 XBig12= 4.25D+01 2.93D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.24D-14 2.78D-09 XBig12= 1.69D+01 1.46D+00. 36 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.12D-01 6.83D-02. 36 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 7.35D-04 3.36D-03. 36 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.47D-06 1.69D-04. 26 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 1.86D-09 4.51D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 2.34D-12 1.99D-07. 2 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 2.72D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 214 with 36 vectors. Isotropic polarizability for W= 0.000000 56.88 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16920 -19.11205 -10.30299 -10.23094 -10.18169 Alpha occ. eigenvalues -- -10.17251 -1.10914 -1.02301 -0.79252 -0.74449 Alpha occ. eigenvalues -- -0.64557 -0.57480 -0.50269 -0.49878 -0.47599 Alpha occ. eigenvalues -- -0.45237 -0.42254 -0.40879 -0.39769 -0.39358 Alpha occ. eigenvalues -- -0.36280 -0.35984 -0.31069 -0.28189 Alpha virt. eigenvalues -- 0.00093 0.00117 0.01519 0.03115 0.03598 Alpha virt. eigenvalues -- 0.04537 0.05369 0.06108 0.07201 0.08049 Alpha virt. eigenvalues -- 0.08847 0.09174 0.11186 0.11638 0.11923 Alpha virt. eigenvalues -- 0.13894 0.14375 0.16059 0.16215 0.18489 Alpha virt. eigenvalues -- 0.18673 0.19773 0.20040 0.21305 0.22417 Alpha virt. eigenvalues -- 0.23648 0.24105 0.24722 0.26475 0.26866 Alpha virt. eigenvalues -- 0.28716 0.29268 0.32205 0.33237 0.34354 Alpha virt. eigenvalues -- 0.35503 0.38804 0.39126 0.41190 0.44339 Alpha virt. eigenvalues -- 0.45822 0.46430 0.47801 0.48043 0.53191 Alpha virt. eigenvalues -- 0.53775 0.54542 0.56197 0.57561 0.58815 Alpha virt. eigenvalues -- 0.59784 0.60003 0.62363 0.64588 0.65437 Alpha virt. eigenvalues -- 0.67059 0.69775 0.71454 0.72980 0.76519 Alpha virt. eigenvalues -- 0.78527 0.79488 0.81372 0.85130 0.87577 Alpha virt. eigenvalues -- 0.89852 0.91403 0.97067 0.98392 0.98501 Alpha virt. eigenvalues -- 1.04420 1.07516 1.08267 1.10140 1.13397 Alpha virt. eigenvalues -- 1.13970 1.16697 1.17945 1.18316 1.20407 Alpha virt. eigenvalues -- 1.21479 1.25401 1.26028 1.31851 1.33632 Alpha virt. eigenvalues -- 1.43318 1.43862 1.44965 1.45701 1.51166 Alpha virt. eigenvalues -- 1.54838 1.56761 1.62240 1.67799 1.68644 Alpha virt. eigenvalues -- 1.71901 1.74006 1.76353 1.78078 1.84452 Alpha virt. eigenvalues -- 1.87379 1.96263 1.96887 1.99869 2.04895 Alpha virt. eigenvalues -- 2.09523 2.13250 2.15807 2.20908 2.21046 Alpha virt. eigenvalues -- 2.22877 2.23026 2.28408 2.29269 2.34164 Alpha virt. eigenvalues -- 2.34486 2.36398 2.39426 2.45729 2.47132 Alpha virt. eigenvalues -- 2.48415 2.53700 2.56372 2.62060 2.64391 Alpha virt. eigenvalues -- 2.67265 2.67803 2.71668 2.73953 2.80062 Alpha virt. eigenvalues -- 2.83148 2.85936 2.88738 3.11172 3.13257 Alpha virt. eigenvalues -- 3.17167 3.23634 3.23914 3.24394 3.30189 Alpha virt. eigenvalues -- 3.31755 3.32427 3.34205 3.38733 3.41481 Alpha virt. eigenvalues -- 3.42426 3.46005 3.46807 3.51325 3.55179 Alpha virt. eigenvalues -- 3.56590 3.59670 3.63646 3.70101 3.73471 Alpha virt. eigenvalues -- 3.93956 4.03888 4.19383 4.20285 4.22411 Alpha virt. eigenvalues -- 4.22637 4.27182 4.38061 4.49776 4.99839 Alpha virt. eigenvalues -- 5.06520 5.28389 5.37594 5.75771 6.07746 Alpha virt. eigenvalues -- 6.77672 6.88266 6.94242 7.00964 7.01972 Alpha virt. eigenvalues -- 7.12177 7.21866 7.25204 7.44090 7.48904 Alpha virt. eigenvalues -- 23.91155 23.98163 23.99509 24.14711 49.98714 Alpha virt. eigenvalues -- 50.00433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342216 0.076114 -0.120055 -0.053681 0.000994 0.000657 2 C 0.076114 4.869166 0.252626 -0.117232 0.022806 0.003451 3 O -0.120055 0.252626 8.323279 0.128150 -0.049394 0.010797 4 C -0.053681 -0.117232 0.128150 5.123549 0.113017 -0.053342 5 C 0.000994 0.022806 -0.049394 0.113017 5.190013 0.416995 6 H 0.000657 0.003451 0.010797 -0.053342 0.416995 0.556159 7 H -0.000416 -0.001674 -0.001961 -0.035223 0.414094 -0.027535 8 H -0.000416 -0.001674 -0.001961 -0.035223 0.414094 -0.027535 9 H 0.001200 -0.001223 -0.038979 0.427607 -0.039327 -0.003298 10 H 0.001200 -0.001223 -0.038979 0.427607 -0.039327 -0.003298 11 O 0.017513 0.393118 -0.075475 -0.052285 0.018329 0.000478 12 H 0.467134 -0.085460 0.006669 -0.002728 0.000279 -0.000001 13 H 0.386901 -0.022817 0.000988 0.002776 -0.000471 -0.000001 14 H 0.386901 -0.022817 0.000988 0.002776 -0.000471 -0.000001 7 8 9 10 11 12 1 C -0.000416 -0.000416 0.001200 0.001200 0.017513 0.467134 2 C -0.001674 -0.001674 -0.001223 -0.001223 0.393118 -0.085460 3 O -0.001961 -0.001961 -0.038979 -0.038979 -0.075475 0.006669 4 C -0.035223 -0.035223 0.427607 0.427607 -0.052285 -0.002728 5 C 0.414094 0.414094 -0.039327 -0.039327 0.018329 0.000279 6 H -0.027535 -0.027535 -0.003298 -0.003298 0.000478 -0.000001 7 H 0.560472 -0.031196 0.007042 -0.007075 -0.000216 0.000001 8 H -0.031196 0.560472 -0.007075 0.007042 -0.000216 0.000001 9 H 0.007042 -0.007075 0.567226 -0.041862 0.000549 0.000041 10 H -0.007075 0.007042 -0.041862 0.567226 0.000549 0.000041 11 O -0.000216 -0.000216 0.000549 0.000549 8.150682 0.000547 12 H 0.000001 0.000001 0.000041 0.000041 0.000547 0.517037 13 H 0.000017 -0.000017 0.000036 -0.000037 0.000379 -0.025297 14 H -0.000017 0.000017 -0.000037 0.000036 0.000379 -0.025297 13 14 1 C 0.386901 0.386901 2 C -0.022817 -0.022817 3 O 0.000988 0.000988 4 C 0.002776 0.002776 5 C -0.000471 -0.000471 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000036 -0.000037 10 H -0.000037 0.000036 11 O 0.000379 0.000379 12 H -0.025297 -0.025297 13 H 0.543661 -0.026498 14 H -0.026498 0.543661 Mulliken charges: 1 1 C -0.506259 2 C 0.636837 3 O -0.396692 4 C 0.124233 5 C -0.461632 6 H 0.126477 7 H 0.123687 8 H 0.123687 9 H 0.128100 10 H 0.128100 11 O -0.454332 12 H 0.147033 13 H 0.140381 14 H 0.140381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078465 2 C 0.636837 3 O -0.396692 4 C 0.380433 5 C -0.087782 11 O -0.454332 APT charges: 1 1 C -0.078135 2 C 1.188560 3 O -0.910225 4 C 0.521321 5 C 0.043109 6 H -0.007703 7 H -0.006006 8 H -0.006006 9 H -0.036015 10 H -0.036015 11 O -0.740128 12 H 0.019611 13 H 0.023816 14 H 0.023816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010891 2 C 1.188560 3 O -0.910225 4 C 0.449291 5 C 0.023393 11 O -0.740128 Electronic spatial extent (au): = 722.6468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3518 Y= 2.0682 Z= 0.0000 Tot= 2.0979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7102 YY= -43.5436 ZZ= -35.9786 XY= 1.0627 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0340 YY= -6.7995 ZZ= 0.7655 XY= 1.0627 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1836 YYY= 8.2815 ZZZ= 0.0000 XYY= -3.0174 XXY= -0.4097 XXZ= 0.0000 XZZ= 1.0675 YZZ= -0.4202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.6598 YYYY= -279.2403 ZZZZ= -55.7715 XXXY= 88.2192 XXXZ= 0.0000 YYYX= 98.8810 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -152.9653 XXZZ= -117.4729 YYZZ= -49.8127 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 32.3339 N-N= 2.433092505956D+02 E-N=-1.206603898626D+03 KE= 3.065933529859D+02 Symmetry A' KE= 2.921275353152D+02 Symmetry A" KE= 1.446581767074D+01 Exact polarizability: 67.023 -3.846 58.590 -0.000 0.000 45.013 Approx polarizability: 77.277 0.014 86.030 0.000 0.000 65.009 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 --- -0.8142 0.0006 0.0008 0.0009 4.7424 4.7614 Low frequencies --- 43.6872 65.0192 151.8990 Diagonal vibrational polarizability: 13.3288150 7.7670576 13.8820675 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 -- 43.6840 65.0153 151.8982 Red. masses -- 1.0534 2.9509 1.9103 Frc consts -- 0.0012 0.0073 0.0260 IR Inten -- 0.3165 0.3484 5.0588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.15 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 3 8 -0.00 -0.00 0.02 -0.00 -0.00 0.21 -0.00 -0.00 0.18 4 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.20 -0.00 -0.00 -0.09 5 6 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 -0.04 6 1 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 -0.44 7 1 -0.02 -0.07 0.09 -0.05 0.25 -0.35 -0.28 -0.22 0.17 8 1 0.02 0.07 0.09 0.05 -0.25 -0.35 0.28 0.22 0.17 9 1 0.02 0.07 -0.10 0.07 -0.23 0.35 0.15 0.14 -0.22 10 1 -0.02 -0.07 -0.10 -0.07 0.23 0.35 -0.15 -0.14 -0.22 11 8 0.00 -0.00 -0.01 0.00 -0.00 -0.17 0.00 -0.00 0.06 12 1 0.00 0.00 0.51 -0.00 0.00 0.09 0.00 0.00 -0.36 13 1 0.14 -0.47 -0.32 0.01 -0.14 -0.13 -0.17 0.09 -0.11 14 1 -0.14 0.47 -0.32 -0.01 0.14 -0.13 0.17 -0.09 -0.11 4 5 6 A' A" A' Frequencies -- 193.1431 260.5448 367.8162 Red. masses -- 3.2652 1.2672 3.8342 Frc consts -- 0.0718 0.0507 0.3056 IR Inten -- 5.8117 0.9649 8.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.17 -0.00 -0.00 0.00 -0.03 0.10 -0.10 -0.00 2 6 0.01 0.08 0.00 -0.00 -0.00 0.04 0.06 -0.05 -0.00 3 8 0.09 0.16 0.00 -0.00 -0.00 0.09 -0.01 -0.04 0.00 4 6 0.11 0.02 -0.00 -0.00 -0.00 -0.10 -0.11 0.18 -0.00 5 6 -0.15 -0.17 -0.00 0.00 0.00 -0.01 -0.28 0.13 0.00 6 1 -0.08 -0.44 -0.00 0.00 0.00 0.57 -0.22 -0.12 -0.00 7 1 -0.31 -0.12 0.00 0.43 0.18 -0.22 -0.44 0.17 0.01 8 1 -0.31 -0.12 -0.00 -0.43 -0.18 -0.22 -0.44 0.17 -0.01 9 1 0.21 -0.02 0.01 0.08 0.11 -0.19 -0.16 0.19 0.00 10 1 0.21 -0.02 -0.01 -0.08 -0.11 -0.19 -0.16 0.19 -0.00 11 8 -0.15 0.12 0.00 0.00 -0.00 0.01 0.24 -0.09 0.00 12 1 -0.07 -0.32 0.00 0.00 0.00 -0.08 -0.00 -0.19 -0.00 13 1 0.24 -0.21 -0.00 -0.06 0.01 -0.03 0.18 -0.13 -0.00 14 1 0.24 -0.21 0.00 0.06 -0.01 -0.03 0.18 -0.13 0.00 7 8 9 A' A" A' Frequencies -- 431.0024 611.4497 635.5045 Red. masses -- 2.7507 2.6293 4.6869 Frc consts -- 0.3011 0.5792 1.1153 IR Inten -- 1.0275 4.8482 4.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 0.00 0.00 0.00 0.03 0.36 0.15 -0.00 2 6 0.01 -0.15 -0.00 0.00 -0.00 0.33 0.14 -0.06 -0.00 3 8 0.15 -0.00 -0.00 -0.00 -0.00 -0.11 0.02 -0.16 0.00 4 6 0.15 0.14 0.00 -0.00 -0.00 -0.01 -0.14 -0.06 0.00 5 6 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.06 -0.00 6 1 0.01 -0.33 0.00 -0.00 0.00 -0.00 -0.11 0.14 -0.00 7 1 -0.28 0.06 0.01 -0.00 -0.02 0.02 -0.05 0.05 -0.00 8 1 -0.28 0.06 -0.01 0.00 0.02 0.02 -0.05 0.05 0.00 9 1 0.14 0.13 0.01 -0.07 -0.07 0.06 -0.20 -0.03 -0.00 10 1 0.14 0.13 -0.01 0.07 0.07 0.06 -0.20 -0.03 0.00 11 8 -0.10 -0.13 -0.00 -0.00 0.00 -0.12 -0.25 0.04 0.00 12 1 0.21 0.39 0.00 0.00 0.00 -0.32 0.54 0.30 0.00 13 1 -0.35 0.19 0.01 -0.54 -0.17 -0.20 0.25 0.18 0.00 14 1 -0.35 0.19 -0.01 0.54 0.17 -0.20 0.25 0.18 -0.00 10 11 12 A" A' A' Frequencies -- 813.0932 857.0680 942.9835 Red. masses -- 1.0948 2.5010 4.9842 Frc consts -- 0.4264 1.0824 2.6113 IR Inten -- 0.6928 9.8938 9.1294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 -0.04 0.00 -0.21 -0.11 0.00 2 6 -0.00 -0.00 0.01 0.03 -0.08 0.00 0.17 0.10 -0.00 3 8 -0.00 0.00 -0.02 0.08 0.23 0.00 0.23 -0.20 0.00 4 6 0.00 0.00 0.07 -0.12 -0.09 -0.00 0.00 -0.17 -0.00 5 6 0.00 -0.00 0.04 -0.11 -0.01 -0.00 -0.17 0.15 0.00 6 1 -0.00 0.00 -0.18 -0.26 0.62 0.00 -0.24 0.44 -0.00 7 1 -0.19 0.39 -0.19 0.30 -0.08 -0.04 -0.04 0.14 -0.02 8 1 0.19 -0.39 -0.19 0.30 -0.08 0.04 -0.04 0.14 0.02 9 1 -0.09 0.44 -0.23 0.11 -0.13 -0.01 0.09 -0.19 0.01 10 1 0.09 -0.44 -0.23 0.11 -0.13 0.01 0.09 -0.19 -0.01 11 8 0.00 -0.00 -0.00 0.02 -0.09 0.00 -0.00 0.21 0.00 12 1 0.00 0.00 -0.01 0.29 0.18 -0.00 -0.17 -0.05 -0.00 13 1 -0.02 -0.01 -0.01 -0.18 0.05 0.02 -0.37 -0.06 0.01 14 1 0.02 0.01 -0.01 -0.18 0.05 -0.02 -0.37 -0.06 -0.01 13 14 15 A' A' A" Frequencies -- 1011.3084 1062.5898 1069.4684 Red. masses -- 1.6801 3.2502 1.7990 Frc consts -- 1.0124 2.1622 1.2124 IR Inten -- 4.1023 131.8380 5.7824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.00 -0.08 0.12 0.00 -0.00 0.00 -0.17 2 6 -0.08 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.20 3 8 0.02 -0.02 0.00 0.25 0.01 0.00 0.00 -0.00 -0.03 4 6 0.11 -0.04 0.00 -0.28 0.07 0.00 -0.00 0.00 -0.01 5 6 -0.10 0.05 0.00 0.08 -0.11 0.00 0.00 -0.00 0.01 6 1 -0.17 0.35 -0.00 0.10 -0.21 -0.00 0.00 -0.00 -0.01 7 1 0.08 0.05 -0.03 0.04 -0.16 0.03 -0.01 0.02 -0.01 8 1 0.08 0.05 0.03 0.04 -0.16 -0.03 0.01 -0.02 -0.01 9 1 0.25 -0.10 0.01 -0.28 0.15 -0.03 -0.02 -0.01 0.00 10 1 0.25 -0.10 -0.01 -0.28 0.15 0.03 0.02 0.01 0.00 11 8 -0.02 -0.07 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.04 12 1 -0.45 -0.25 -0.00 -0.51 -0.26 -0.00 -0.00 -0.00 0.36 13 1 0.41 -0.06 -0.06 0.28 -0.08 -0.07 0.54 0.29 0.16 14 1 0.41 -0.06 0.06 0.28 -0.08 0.07 -0.54 -0.29 0.16 16 17 18 A' A" A' Frequencies -- 1135.8394 1178.4371 1259.6761 Red. masses -- 2.1891 1.5489 3.8370 Frc consts -- 1.6640 1.2673 3.5873 IR Inten -- 11.4653 3.7150 414.4861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.09 0.08 -0.00 2 6 0.03 0.00 -0.00 -0.00 0.00 0.01 0.41 -0.15 0.00 3 8 -0.03 -0.10 0.00 0.00 -0.00 -0.05 -0.15 0.11 -0.00 4 6 0.04 0.22 0.00 -0.00 0.00 0.17 0.06 -0.02 0.00 5 6 -0.08 -0.17 0.00 -0.00 0.00 -0.12 0.00 -0.00 0.00 6 1 -0.22 0.44 -0.00 -0.00 0.00 0.25 0.00 -0.01 0.00 7 1 0.47 -0.23 -0.08 0.14 -0.36 0.11 0.00 0.02 -0.02 8 1 0.47 -0.23 0.08 -0.14 0.36 0.11 0.00 0.02 0.02 9 1 0.01 0.21 0.02 0.37 0.35 -0.14 -0.31 0.06 0.00 10 1 0.01 0.21 -0.02 -0.37 -0.35 -0.14 -0.31 0.06 -0.00 11 8 -0.00 0.05 0.00 0.00 0.00 -0.00 -0.06 -0.00 -0.00 12 1 0.03 0.01 -0.00 0.00 0.00 0.01 -0.55 -0.32 -0.00 13 1 -0.06 0.00 0.01 0.01 0.00 0.00 -0.02 -0.21 -0.17 14 1 -0.06 0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.21 0.17 19 20 21 A" A' A' Frequencies -- 1296.4207 1392.2073 1405.5787 Red. masses -- 1.1002 1.2421 1.3450 Frc consts -- 1.0895 1.4184 1.5656 IR Inten -- 0.9527 15.0110 33.9565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.09 0.04 -0.00 0.11 0.03 0.00 2 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.07 0.02 0.00 3 8 0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.03 0.00 0.00 4 6 -0.00 0.00 -0.02 -0.08 0.05 0.00 0.05 -0.03 -0.00 5 6 -0.00 0.00 0.08 0.00 0.04 -0.00 0.03 -0.07 0.00 6 1 0.00 -0.00 -0.11 0.07 -0.22 0.00 -0.09 0.37 -0.00 7 1 -0.08 0.21 -0.05 0.07 -0.13 0.09 -0.20 0.20 -0.12 8 1 0.08 -0.21 -0.05 0.07 -0.13 -0.09 -0.20 0.20 0.12 9 1 0.63 -0.19 -0.01 0.41 -0.16 0.05 -0.27 0.13 -0.04 10 1 -0.63 0.19 -0.01 0.41 -0.16 -0.05 -0.27 0.13 0.04 11 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 12 1 0.00 0.00 -0.00 -0.26 -0.25 -0.00 -0.23 -0.25 -0.00 13 1 -0.00 -0.00 -0.00 -0.36 -0.10 -0.17 -0.37 -0.07 -0.15 14 1 0.00 0.00 -0.00 -0.36 -0.10 0.17 -0.37 -0.07 0.15 22 23 24 A' A' A" Frequencies -- 1426.0200 1472.3022 1478.6777 Red. masses -- 1.3960 1.0519 1.0453 Frc consts -- 1.6726 1.3434 1.3466 IR Inten -- 4.8157 16.2001 8.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 -0.04 -0.00 -0.00 0.00 -0.05 2 6 0.06 -0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.02 3 8 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.08 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.10 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.48 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 7 1 -0.40 0.20 -0.08 -0.01 -0.01 0.01 -0.00 0.00 0.00 8 1 -0.40 0.20 0.08 -0.01 -0.01 -0.01 0.00 -0.00 0.00 9 1 0.34 -0.14 0.06 0.01 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.34 -0.14 -0.06 0.01 -0.00 0.00 -0.00 -0.00 -0.00 11 8 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 12 1 0.06 0.08 0.00 -0.31 -0.32 0.00 0.00 0.00 0.72 13 1 0.12 0.00 0.04 -0.05 0.51 0.37 -0.42 0.23 0.05 14 1 0.12 0.00 -0.04 -0.05 0.51 -0.37 0.42 -0.23 0.05 25 26 27 A" A' A' Frequencies -- 1487.2008 1498.6416 1518.2371 Red. masses -- 1.0386 1.0474 1.0836 Frc consts -- 1.3534 1.3860 1.4717 IR Inten -- 7.1628 3.1107 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 3 8 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 4 6 0.00 0.00 -0.02 -0.01 0.03 0.00 -0.04 -0.06 -0.00 5 6 0.00 -0.00 -0.05 -0.03 -0.04 0.00 -0.01 -0.02 -0.00 6 1 -0.00 0.00 0.71 0.05 -0.29 -0.00 0.03 -0.17 0.00 7 1 -0.49 0.05 0.05 0.22 0.41 -0.35 0.11 0.23 -0.19 8 1 0.49 -0.05 0.05 0.22 0.41 0.35 0.11 0.23 0.19 9 1 0.00 -0.04 0.00 -0.06 -0.27 0.21 0.27 0.41 -0.37 10 1 -0.00 0.04 0.00 -0.06 -0.27 -0.21 0.27 0.41 0.37 11 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 28 29 30 A' A' A' Frequencies -- 1783.0745 3035.8239 3049.0360 Red. masses -- 10.9306 1.0348 1.0371 Frc consts -- 20.4754 5.6190 5.6807 IR Inten -- 284.6827 16.9407 0.9566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.00 2 6 0.24 0.72 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 5 6 -0.01 -0.01 -0.00 -0.03 0.04 -0.00 0.00 0.00 -0.00 6 1 -0.02 0.06 0.00 0.57 0.15 0.00 -0.01 -0.00 0.00 7 1 0.02 -0.03 0.00 -0.11 -0.31 -0.47 -0.00 -0.01 -0.01 8 1 0.02 -0.03 -0.00 -0.11 -0.31 0.47 -0.00 -0.01 0.01 9 1 -0.11 0.04 0.04 0.00 0.01 0.01 0.02 0.07 0.10 10 1 -0.11 0.04 -0.04 0.00 0.01 -0.01 0.02 0.07 -0.10 11 8 -0.13 -0.47 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.19 0.19 0.00 0.00 -0.00 -0.00 -0.26 0.32 -0.00 13 1 -0.10 -0.14 -0.08 0.00 0.00 -0.00 -0.08 -0.36 0.51 14 1 -0.10 -0.14 0.08 0.00 0.00 0.00 -0.08 -0.36 -0.51 31 32 33 A' A" A' Frequencies -- 3051.4882 3083.8972 3100.5984 Red. masses -- 1.0571 1.1068 1.1006 Frc consts -- 5.7992 6.2020 6.2342 IR Inten -- 15.9943 1.4510 24.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.06 0.00 0.00 0.00 -0.08 -0.00 -0.01 -0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.05 -0.07 -0.05 0.00 6 1 -0.12 -0.03 0.00 -0.00 -0.00 0.01 0.77 0.19 -0.00 7 1 -0.01 -0.02 -0.04 -0.08 -0.22 -0.32 0.06 0.22 0.35 8 1 -0.01 -0.02 0.04 0.08 0.22 -0.32 0.06 0.22 -0.35 9 1 0.11 0.37 0.57 0.09 0.33 0.47 0.02 0.06 0.08 10 1 0.11 0.37 -0.57 -0.09 -0.33 0.47 0.02 0.06 -0.08 11 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.02 0.06 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.02 0.06 0.09 -0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A" A' Frequencies -- 3106.3958 3111.4135 3152.2139 Red. masses -- 1.0998 1.1058 1.1028 Frc consts -- 6.2529 6.3071 6.4564 IR Inten -- 4.6763 38.3109 6.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 -0.00 0.04 -0.08 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.01 0.11 0.33 0.47 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.11 -0.33 0.47 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.01 0.06 0.22 0.31 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.06 -0.22 0.31 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 0.00 -0.02 -0.00 0.00 -0.00 -0.59 0.69 0.00 13 1 -0.10 -0.41 0.56 -0.00 -0.01 0.01 0.05 0.15 -0.24 14 1 0.10 0.41 0.56 0.00 0.01 0.01 0.05 0.15 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.392788 868.403852 1048.182426 X 0.916580 0.399852 0.000000 Y -0.399852 0.916580 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40589 0.09974 0.08263 Rotational constants (GHZ): 8.45737 2.07823 1.72178 Zero-point vibrational energy 308276.2 (Joules/Mol) 73.67977 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.85 93.54 218.55 277.89 374.87 (Kelvin) 529.21 620.12 879.74 914.35 1169.86 1233.13 1356.74 1455.05 1528.83 1538.73 1634.22 1695.51 1812.39 1865.26 2003.08 2022.31 2051.72 2118.31 2127.49 2139.75 2156.21 2184.40 2565.45 4367.87 4386.88 4390.41 4437.04 4461.07 4469.41 4476.63 4535.33 Zero-point correction= 0.117416 (Hartree/Particle) Thermal correction to Energy= 0.124891 Thermal correction to Enthalpy= 0.125835 Thermal correction to Gibbs Free Energy= 0.085094 Sum of electronic and zero-point Energies= -307.694077 Sum of electronic and thermal Energies= -307.686602 Sum of electronic and thermal Enthalpies= -307.685658 Sum of electronic and thermal Free Energies= -307.726400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.370 24.447 85.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.765 Vibrational 76.593 18.486 19.643 Vibration 1 0.595 1.980 5.085 Vibration 2 0.597 1.971 4.299 Vibration 3 0.619 1.901 2.648 Vibration 4 0.635 1.849 2.197 Vibration 5 0.669 1.745 1.658 Vibration 6 0.740 1.538 1.089 Vibration 7 0.792 1.403 0.855 Vibration 8 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.723599D-39 -39.140502 -90.124337 Total V=0 0.736458D+15 14.867148 34.232873 Vib (Bot) 0.141227D-51 -51.850083 -119.389227 Vib (Bot) 1 0.473495D+01 0.675315 1.554970 Vib (Bot) 2 0.317428D+01 0.501646 1.155082 Vib (Bot) 3 0.133416D+01 0.125209 0.288305 Vib (Bot) 4 0.103503D+01 0.014955 0.034434 Vib (Bot) 5 0.745282D+00 -0.127679 -0.293992 Vib (Bot) 6 0.495709D+00 -0.304774 -0.701767 Vib (Bot) 7 0.403947D+00 -0.393676 -0.906472 Vib (Bot) 8 0.241326D+00 -0.617397 -1.421608 Vib (V=0) 0.143737D+03 2.157567 4.967982 Vib (V=0) 1 0.526127D+01 0.721091 1.660373 Vib (V=0) 2 0.371342D+01 0.569774 1.311954 Vib (V=0) 3 0.192478D+01 0.284381 0.654811 Vib (V=0) 4 0.164948D+01 0.217346 0.500458 Vib (V=0) 5 0.139747D+01 0.145341 0.334661 Vib (V=0) 6 0.120408D+01 0.080655 0.185715 Vib (V=0) 7 0.114279D+01 0.057965 0.133469 Vib (V=0) 8 0.105519D+01 0.023331 0.053723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511566 17.296020 Rotational 0.157766D+06 5.198015 11.968871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042339 -0.000000000 0.000070863 2 6 0.000159651 0.000000000 0.000112049 3 8 -0.000070427 -0.000000000 -0.000338286 4 6 0.000149064 0.000000000 0.000275884 5 6 -0.000215062 -0.000000000 -0.000164020 6 1 0.000052000 0.000000000 0.000050777 7 1 0.000032241 -0.000005909 0.000034113 8 1 0.000032241 0.000005909 0.000034113 9 1 -0.000027141 -0.000018140 -0.000040811 10 1 -0.000027141 0.000018140 -0.000040811 11 8 -0.000071295 -0.000000000 -0.000089663 12 1 0.000026425 0.000000000 0.000029573 13 1 0.000000891 0.000017091 0.000033110 14 1 0.000000891 -0.000017091 0.000033110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338286 RMS 0.000093660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178952 RMS 0.000055788 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 0.00234 0.00266 0.02104 0.04341 Eigenvalues --- 0.04485 0.04665 0.04766 0.05554 0.05557 Eigenvalues --- 0.06104 0.09415 0.11941 0.12336 0.12426 Eigenvalues --- 0.13127 0.13428 0.13914 0.16524 0.20514 Eigenvalues --- 0.23132 0.23723 0.24970 0.29924 0.32052 Eigenvalues --- 0.33019 0.33479 0.33522 0.33623 0.33988 Eigenvalues --- 0.34243 0.34455 0.35089 0.35795 0.43462 Eigenvalues --- 0.85499 Angle between quadratic step and forces= 35.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036325 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.45D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84718 -0.00017 0.00000 -0.00039 -0.00039 2.84679 R2 2.05418 -0.00004 0.00000 -0.00011 -0.00011 2.05407 R3 2.06279 0.00000 0.00000 0.00002 0.00002 2.06280 R4 2.06279 0.00000 0.00000 0.00002 0.00002 2.06280 R5 2.55130 -0.00015 0.00000 -0.00049 -0.00049 2.55081 R6 2.27893 0.00002 0.00000 0.00009 0.00009 2.27902 R7 2.73599 0.00015 0.00000 0.00092 0.00092 2.73691 R8 2.85955 -0.00011 0.00000 -0.00065 -0.00065 2.85890 R9 2.06222 -0.00001 0.00000 -0.00007 -0.00007 2.06215 R10 2.06222 -0.00001 0.00000 -0.00007 -0.00007 2.06215 R11 2.06402 0.00005 0.00000 0.00020 0.00020 2.06423 R12 2.06258 0.00001 0.00000 0.00004 0.00004 2.06262 R13 2.06258 0.00001 0.00000 0.00004 0.00004 2.06262 A1 1.91048 -0.00001 0.00000 0.00001 0.00001 1.91049 A2 1.91992 -0.00004 0.00000 -0.00026 -0.00026 1.91966 A3 1.91992 -0.00004 0.00000 -0.00026 -0.00026 1.91966 A4 1.91944 0.00003 0.00000 0.00014 0.00014 1.91958 A5 1.91944 0.00003 0.00000 0.00014 0.00014 1.91958 A6 1.87444 0.00004 0.00000 0.00022 0.00022 1.87466 A7 1.93961 -0.00010 0.00000 -0.00022 -0.00022 1.93939 A8 2.18781 -0.00008 0.00000 -0.00038 -0.00038 2.18743 A9 2.15576 0.00018 0.00000 0.00060 0.00060 2.15636 A10 2.02802 -0.00008 0.00000 -0.00036 -0.00036 2.02765 A11 1.87953 0.00002 0.00000 -0.00000 -0.00000 1.87953 A12 1.89510 -0.00004 0.00000 -0.00054 -0.00054 1.89456 A13 1.89510 -0.00004 0.00000 -0.00054 -0.00054 1.89456 A14 1.95595 0.00004 0.00000 0.00054 0.00054 1.95649 A15 1.95595 0.00004 0.00000 0.00054 0.00054 1.95649 A16 1.88068 -0.00002 0.00000 -0.00007 -0.00007 1.88062 A17 1.91312 0.00005 0.00000 0.00033 0.00033 1.91345 A18 1.93822 0.00004 0.00000 0.00041 0.00041 1.93863 A19 1.93822 0.00004 0.00000 0.00041 0.00041 1.93863 A20 1.89021 -0.00005 0.00000 -0.00056 -0.00056 1.88965 A21 1.89021 -0.00005 0.00000 -0.00056 -0.00056 1.88965 A22 1.89256 -0.00003 0.00000 -0.00009 -0.00009 1.89247 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03069 0.00000 0.00000 0.00002 0.00002 -1.03067 D4 2.11090 0.00000 0.00000 0.00002 0.00002 2.11092 D5 1.03069 -0.00000 0.00000 -0.00002 -0.00002 1.03067 D6 -2.11090 -0.00000 0.00000 -0.00002 -0.00002 -2.11092 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02014 0.00003 0.00000 0.00034 0.00034 -1.01981 D11 1.02014 -0.00003 0.00000 -0.00034 -0.00034 1.01981 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05371 -0.00001 0.00000 -0.00022 -0.00022 -1.05393 D14 1.05371 0.00001 0.00000 0.00022 0.00022 1.05393 D15 1.05848 0.00001 0.00000 0.00035 0.00035 1.05883 D16 -3.13682 0.00000 0.00000 0.00013 0.00013 -3.13669 D17 -1.02940 0.00002 0.00000 0.00057 0.00057 -1.02883 D18 -1.05848 -0.00001 0.00000 -0.00035 -0.00035 -1.05883 D19 1.02940 -0.00002 0.00000 -0.00057 -0.00057 1.02883 D20 3.13682 -0.00000 0.00000 -0.00013 -0.00013 3.13669 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-4.197739D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 -DE/DX = -0.0002 ! ! R2 R(1,12) 1.087 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3501 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4478 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5132 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0913 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0922 -DE/DX = 0.0001 ! ! R12 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,12) 109.4624 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0033 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0033 -DE/DX = 0.0 ! ! A4 A(12,1,13) 109.9755 -DE/DX = 0.0 ! ! A5 A(12,1,14) 109.9755 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1316 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 125.3524 -DE/DX = -0.0001 ! ! A9 A(3,2,11) 123.516 -DE/DX = 0.0002 ! ! A10 A(2,3,4) 116.1967 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 107.689 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.5813 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.5813 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.0675 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.0675 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7553 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.6134 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.0518 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.0518 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.3009 -DE/DX = -0.0001 ! ! A21 A(6,5,8) 108.3009 -DE/DX = -0.0001 ! ! A22 A(7,5,8) 108.4356 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.0543 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.9457 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.0543 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.9457 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4498 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4498 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.3732 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.3732 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.6466 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.7266 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.9802 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.6466 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.9802 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 179.7266 -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 0.825377D+00 0.209790D+01 0.699784D+01 x 0.818644D+00 0.208078D+01 0.694075D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.105215D+00 -0.267429D+00 -0.892046D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.568753D+02 0.842805D+01 0.937747D+01 aniso 0.203544D+02 0.301621D+01 0.335598D+01 xx 0.614570D+02 0.910699D+01 0.101329D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.450133D+02 0.667028D+01 0.742169D+01 zx 0.554517D+01 0.821710D+00 0.914275D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.641556D+02 0.950688D+01 0.105778D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.35252078 -0.00000000 0.15159786 6 3.14126302 -0.00000000 -0.42231508 8 4.52184824 -0.00000000 1.72317681 6 7.23990813 -0.00000000 1.41042609 6 8.41450678 -0.00000000 4.01759524 1 10.47176629 -0.00000000 3.85064795 1 7.85124949 1.67325704 5.08398084 1 7.85124949 -1.67325705 5.08398084 1 7.77581203 -1.66578286 0.31921296 1 7.77581203 1.66578285 0.31921296 8 4.05812841 -0.00000000 -2.50866901 1 -0.70826755 -0.00000000 -1.60749171 1 -0.13770453 -1.66243322 1.27012100 1 -0.13770453 1.66243321 1.27012100 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.825377D+00 0.209790D+01 0.699784D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.825377D+00 0.209790D+01 0.699784D+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 0.568753D+02 0.842805D+01 0.937747D+01 aniso 0.203544D+02 0.301621D+01 0.335598D+01 xx 0.655139D+02 0.970817D+01 0.108018D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.450133D+02 0.667028D+01 0.742169D+01 zx 0.502376D+01 0.744445D+00 0.828306D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.600987D+02 0.890570D+01 0.990893D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8O2\BESSELMAN\13-Mar -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H8O2 ethyl acetate\\0,1\C,0.1033475255,0.0000000009,0. 1747978152\C,-0.0097573991,0.0000000009,1.6772115716\O,1.20945529,0.00 0000001,2.2570980722\C,1.2286560043,0.000000001,3.704796368\C,2.676289 5116,0.0000000012,4.1454255512\H,2.7274412792,0.0000000012,5.236460689 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IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 6 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 7 minutes 0.0 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 13 13:25:49 2024.