Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262105/Gau-215685.inp" -scrdir="/scratch/webmo-1704971/262105/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 215686. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C4H6O2 syn syn vinyl 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 4 B7 5 A6 6 D5 0 O 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50195 B2 1.36984 B3 1.38365 B4 1.3224 B5 1.08056 B6 1.08221 B7 1.08089 B8 1.20085 B9 1.08677 B10 1.09168 B11 1.09168 A1 110.23606 A2 118.13229 A3 120.07813 A4 119.50321 A5 121.85649 A6 125.33408 A7 126.10817 A8 109.45103 A9 109.88939 A10 109.88939 D1 180. D2 0. D3 180. D4 0. D5 0. D6 180. D7 180. D8 -58.98513 D9 58.98513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 estimate D2E/DX2 ! ! R2 R(1,10) 1.0868 estimate D2E/DX2 ! ! R3 R(1,11) 1.0917 estimate D2E/DX2 ! ! R4 R(1,12) 1.0917 estimate D2E/DX2 ! ! R5 R(2,3) 1.3698 estimate D2E/DX2 ! ! R6 R(2,9) 1.2009 estimate D2E/DX2 ! ! R7 R(3,4) 1.3836 estimate D2E/DX2 ! ! R8 R(4,5) 1.3224 estimate D2E/DX2 ! ! R9 R(4,8) 1.0809 estimate D2E/DX2 ! ! R10 R(5,6) 1.0806 estimate D2E/DX2 ! ! R11 R(5,7) 1.0822 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.451 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.8894 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.8894 estimate D2E/DX2 ! ! A4 A(10,1,11) 110.0953 estimate D2E/DX2 ! ! A5 A(10,1,12) 110.0953 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.397 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2361 estimate D2E/DX2 ! ! A8 A(1,2,9) 126.1082 estimate D2E/DX2 ! ! A9 A(3,2,9) 123.6558 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.1323 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0781 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.5878 estimate D2E/DX2 ! ! A13 A(5,4,8) 125.3341 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.5032 estimate D2E/DX2 ! ! A15 A(4,5,7) 121.8565 estimate D2E/DX2 ! ! A16 A(6,5,7) 118.6403 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -58.9851 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 121.0149 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 58.9851 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -121.0149 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D13 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,4,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 51 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 1.501953 3 8 0 1.285285 0.000000 1.975765 4 6 0 1.475370 0.000000 3.346296 5 6 0 0.432943 0.000000 4.159978 6 1 0 0.592121 0.000000 5.228749 7 1 0 -0.582903 0.000000 3.786841 8 1 0 2.510714 0.000000 3.656747 9 8 0 -0.970174 0.000000 2.209628 10 1 0 -1.024740 0.000000 -0.361894 11 1 0 0.528946 0.879797 -0.371395 12 1 0 0.528946 -0.879797 -0.371395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501953 0.000000 3 O 2.357033 1.369838 0.000000 4 C 3.657104 2.361846 1.383650 0.000000 5 C 4.182447 2.693053 2.344627 1.322397 0.000000 6 H 5.262169 3.773541 3.326016 2.079365 1.080559 7 H 3.831441 2.358069 2.601946 2.104891 1.082208 8 H 4.435706 3.308598 2.080235 1.080888 2.137844 9 O 2.413233 1.200850 2.267551 2.696794 2.402624 10 H 1.086766 2.126974 3.286467 4.472273 4.751018 11 H 1.091678 2.136179 2.618253 3.935859 4.616991 12 H 1.091678 2.136179 2.618253 3.935859 4.616991 6 7 8 9 10 6 H 0.000000 7 H 1.860048 0.000000 8 H 2.480361 3.096351 0.000000 9 O 3.399391 1.624063 3.769713 0.000000 10 H 5.819754 4.172197 5.352468 2.572101 0.000000 11 H 5.669184 4.393311 4.574645 3.111765 1.785518 12 H 5.669184 4.393311 4.574645 3.111765 1.785518 11 12 11 H 0.000000 12 H 1.759594 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.724431 2.060452 -0.000000 2 6 0 0.000000 0.744754 -0.000000 3 8 0 0.897367 -0.290228 -0.000000 4 6 0 0.402838 -1.582484 -0.000000 5 6 0 -0.902781 -1.792474 0.000000 6 1 0 -1.278838 -2.805484 0.000000 7 1 0 -1.612679 -0.975640 0.000000 8 1 0 1.160052 -2.353811 -0.000000 9 8 0 -1.191194 0.592777 0.000000 10 1 0 0.001318 2.871728 -0.000000 11 1 0 1.366917 2.130667 0.879797 12 1 0 1.366917 2.130667 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4524734 2.9483157 2.2157675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6406587119 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 2.55D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.546192720 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0031 ********************************************************************** 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") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19075 -19.12708 -10.32033 -10.23158 -10.19075 Alpha occ. eigenvalues -- -10.14772 -1.13198 -1.04969 -0.79908 -0.74293 Alpha occ. eigenvalues -- -0.65892 -0.56043 -0.51753 -0.49369 -0.48752 Alpha occ. eigenvalues -- -0.45161 -0.42444 -0.41895 -0.41464 -0.37286 Alpha occ. eigenvalues -- -0.36680 -0.27270 -0.25888 Alpha virt. eigenvalues -- -0.02376 0.00119 0.01750 0.01839 0.03499 Alpha virt. eigenvalues -- 0.04531 0.04652 0.05436 0.07677 0.07939 Alpha virt. eigenvalues -- 0.08089 0.08781 0.10696 0.11595 0.12279 Alpha virt. eigenvalues -- 0.13804 0.15088 0.16201 0.16590 0.17902 Alpha virt. eigenvalues -- 0.18967 0.20555 0.21369 0.21978 0.23716 Alpha virt. eigenvalues -- 0.24754 0.26434 0.27526 0.29344 0.29875 Alpha virt. eigenvalues -- 0.30821 0.31873 0.32941 0.36172 0.36709 Alpha virt. eigenvalues -- 0.40265 0.41391 0.43288 0.46237 0.47748 Alpha virt. eigenvalues -- 0.50296 0.51684 0.52049 0.52415 0.55686 Alpha virt. eigenvalues -- 0.55807 0.57252 0.59915 0.60989 0.63716 Alpha virt. eigenvalues -- 0.67764 0.69336 0.69790 0.70412 0.71991 Alpha virt. eigenvalues -- 0.73254 0.76038 0.78112 0.80004 0.80377 Alpha virt. eigenvalues -- 0.81556 0.85849 0.86322 0.89743 0.93969 Alpha virt. eigenvalues -- 0.98936 1.03313 1.04414 1.07422 1.07769 Alpha virt. eigenvalues -- 1.10626 1.11364 1.12732 1.14456 1.17976 Alpha virt. eigenvalues -- 1.19161 1.20925 1.24884 1.31263 1.32832 Alpha virt. eigenvalues -- 1.38858 1.43112 1.44280 1.46970 1.48427 Alpha virt. eigenvalues -- 1.50847 1.53325 1.62105 1.65296 1.67783 Alpha virt. eigenvalues -- 1.70868 1.75719 1.83395 1.85338 1.86657 Alpha virt. eigenvalues -- 1.88916 1.94937 1.95907 2.01006 2.03983 Alpha virt. eigenvalues -- 2.15007 2.16684 2.22243 2.23021 2.28131 Alpha virt. eigenvalues -- 2.31457 2.34589 2.35604 2.40635 2.44205 Alpha virt. eigenvalues -- 2.53261 2.57323 2.59231 2.63761 2.65086 Alpha virt. eigenvalues -- 2.66760 2.73902 2.77110 2.81627 2.82121 Alpha virt. eigenvalues -- 2.83258 2.87382 2.89530 3.05235 3.06781 Alpha virt. eigenvalues -- 3.10150 3.15876 3.19733 3.23851 3.29523 Alpha virt. eigenvalues -- 3.31173 3.31640 3.36877 3.37138 3.39859 Alpha virt. eigenvalues -- 3.43236 3.47495 3.47822 3.52457 3.60161 Alpha virt. eigenvalues -- 3.62532 3.65343 3.66245 3.72248 3.74489 Alpha virt. eigenvalues -- 3.85805 3.96341 4.01068 4.18751 4.20573 Alpha virt. eigenvalues -- 4.26876 4.38852 4.80497 4.98045 5.04890 Alpha virt. eigenvalues -- 5.27584 5.40072 5.84075 6.10166 6.77644 Alpha virt. eigenvalues -- 6.88707 6.96469 6.99121 7.06272 7.09127 Alpha virt. eigenvalues -- 7.25864 7.27893 7.43996 7.49113 23.81416 Alpha virt. eigenvalues -- 23.97135 24.09960 24.17047 49.97033 50.01684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427557 0.006849 -0.136908 -0.050976 -0.009801 0.001308 2 C 0.006849 4.854241 0.281306 -0.053280 0.020140 0.003509 3 O -0.136908 0.281306 8.268007 0.101016 -0.013054 0.009399 4 C -0.050976 -0.053280 0.101016 4.922784 0.576634 -0.048942 5 C -0.009801 0.020140 -0.013054 0.576634 5.017213 0.380195 6 H 0.001308 0.003509 0.009399 -0.048942 0.380195 0.608225 7 H 0.004978 -0.002111 -0.007455 -0.024889 0.450679 -0.038650 8 H 0.001714 0.006999 -0.052000 0.431014 -0.045899 -0.009274 9 O 0.037406 0.398850 -0.066753 -0.041742 -0.116735 0.012844 10 H 0.472850 -0.094973 0.007220 -0.000570 -0.000569 -0.000005 11 H 0.379057 -0.013230 0.000244 0.000827 0.000764 -0.000006 12 H 0.379057 -0.013230 0.000244 0.000827 0.000764 -0.000006 7 8 9 10 11 12 1 C 0.004978 0.001714 0.037406 0.472850 0.379057 0.379057 2 C -0.002111 0.006999 0.398850 -0.094973 -0.013230 -0.013230 3 O -0.007455 -0.052000 -0.066753 0.007220 0.000244 0.000244 4 C -0.024889 0.431014 -0.041742 -0.000570 0.000827 0.000827 5 C 0.450679 -0.045899 -0.116735 -0.000569 0.000764 0.000764 6 H -0.038650 -0.009274 0.012844 -0.000005 -0.000006 -0.000006 7 H 0.498276 0.005986 -0.049893 0.000113 0.000057 0.000057 8 H 0.005986 0.560628 -0.003737 0.000016 0.000025 0.000025 9 O -0.049893 -0.003737 8.244945 0.001291 0.000582 0.000582 10 H 0.000113 0.000016 0.001291 0.513112 -0.024329 -0.024329 11 H 0.000057 0.000025 0.000582 -0.024329 0.536116 -0.025690 12 H 0.000057 0.000025 0.000582 -0.024329 -0.025690 0.536116 Mulliken charges: 1 1 C -0.513091 2 C 0.604929 3 O -0.391266 4 C 0.187297 5 C -0.260332 6 H 0.081404 7 H 0.162853 8 H 0.104504 9 O -0.417639 10 H 0.150173 11 H 0.145583 12 H 0.145583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071752 2 C 0.604929 3 O -0.391266 4 C 0.291802 5 C -0.016075 9 O -0.417639 Electronic spatial extent (au): = 563.7842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7604 Y= 0.6195 Z= 0.0000 Tot= 1.8663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7968 YY= -30.7175 ZZ= -36.7921 XY= 1.5458 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6947 YY= 4.3846 ZZ= -1.6899 XY= 1.5458 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9226 YYY= 3.4307 ZZZ= 0.0000 XYY= 5.6456 XXY= -2.5650 XXZ= 0.0000 XZZ= 1.9052 YZZ= 5.6007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.2672 YYYY= -482.5958 ZZZZ= -45.5527 XXXY= -37.8205 XXXZ= 0.0000 YYYX= -45.5240 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -111.4432 XXZZ= -40.0137 YYZZ= -100.0973 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.0525 N-N= 2.346406587119D+02 E-N=-1.186761580064D+03 KE= 3.055932572266D+02 Symmetry A' KE= 2.930891031203D+02 Symmetry A" KE= 1.250415410629D+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 0.000250253 0.000000000 -0.000724043 2 6 0.010626666 0.000000000 -0.006623149 3 8 0.002362043 -0.000000000 -0.008807907 4 6 -0.017849017 0.000000000 0.004078200 5 6 0.003866216 -0.000000000 0.037618544 6 1 0.006554129 -0.000000000 0.002784665 7 1 0.014782986 -0.000000000 0.019621598 8 1 0.001297476 -0.000000000 -0.006610479 9 8 -0.021611725 0.000000000 -0.041047278 10 1 -0.000064352 0.000000000 -0.000042009 11 1 -0.000107338 0.000042320 -0.000124070 12 1 -0.000107338 -0.000042320 -0.000124070 ------------------------------------------------------------------- Cartesian Forces: Max 0.041047278 RMS 0.011615967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.212094056 RMS 0.045693299 Search for a local minimum. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00740 0.01063 0.01908 0.02091 0.02769 Eigenvalues --- 0.03115 0.03115 0.07426 0.07510 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.32173 Eigenvalues --- 0.34619 0.34619 0.35189 0.35729 0.35887 Eigenvalues --- 0.35927 0.48441 0.51008 0.61338 1.04397 RFO step: Lambda=-1.94021460D-01 EMin= 7.40108185D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.24688736 RMS(Int)= 0.01741140 Iteration 2 RMS(Cart)= 0.05897249 RMS(Int)= 0.00096317 Iteration 3 RMS(Cart)= 0.00192272 RMS(Int)= 0.00000039 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83828 0.00101 0.00000 0.00089 0.00089 2.83917 R2 2.05369 0.00007 0.00000 0.00006 0.00006 2.05375 R3 2.06297 0.00002 0.00000 0.00002 0.00002 2.06299 R4 2.06297 0.00002 0.00000 0.00002 0.00002 2.06299 R5 2.58862 0.02717 0.00000 0.01738 0.01738 2.60600 R6 2.26928 -0.00673 0.00000 -0.00245 -0.00245 2.26683 R7 2.61472 0.05814 0.00000 0.03859 0.03859 2.65331 R8 2.49897 0.01707 0.00000 0.00952 0.00952 2.50849 R9 2.04258 -0.00066 0.00000 -0.00053 -0.00053 2.04205 R10 2.04196 0.00372 0.00000 0.00303 0.00303 2.04499 R11 2.04508 -0.02064 0.00000 -0.01686 -0.01686 2.02822 A1 1.91028 -0.00008 0.00000 -0.00012 -0.00012 1.91016 A2 1.91793 0.00018 0.00000 0.00023 0.00023 1.91817 A3 1.91793 0.00018 0.00000 0.00023 0.00023 1.91817 A4 1.92153 -0.00011 0.00000 -0.00017 -0.00017 1.92136 A5 1.92153 -0.00011 0.00000 -0.00017 -0.00017 1.92136 A6 1.87443 -0.00004 0.00000 -0.00001 -0.00001 1.87442 A7 1.92398 -0.03442 0.00000 -0.03491 -0.03491 1.88907 A8 2.20100 -0.03487 0.00000 -0.03536 -0.03536 2.16564 A9 2.15820 0.06929 0.00000 0.07027 0.07027 2.22847 A10 2.06180 0.21209 0.00000 0.21510 0.21510 2.27690 A11 2.09576 0.13566 0.00000 0.14755 0.14755 2.24331 A12 1.99993 -0.07468 0.00000 -0.08249 -0.08249 1.91745 A13 2.18749 -0.06098 0.00000 -0.06507 -0.06507 2.12243 A14 2.08572 -0.01735 0.00000 -0.02207 -0.02207 2.06366 A15 2.12680 0.02230 0.00000 0.02836 0.02836 2.15516 A16 2.07066 -0.00495 0.00000 -0.00629 -0.00629 2.06437 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 -1.02948 -0.00008 0.00000 -0.00014 -0.00014 -1.02962 D4 2.11211 -0.00008 0.00000 -0.00014 -0.00014 2.11197 D5 1.02948 0.00008 0.00000 0.00014 0.00014 1.02962 D6 -2.11211 0.00008 0.00000 0.00014 0.00014 -2.11197 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.212094 0.000450 NO RMS Force 0.045693 0.000300 NO Maximum Displacement 1.009094 0.001800 NO RMS Displacement 0.297812 0.001200 NO Predicted change in Energy=-7.643034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062862 -0.000000 -0.111029 2 6 0 -0.180649 -0.000000 1.371527 3 8 0 1.041864 0.000000 2.009649 4 6 0 1.355164 0.000000 3.378319 5 6 0 0.527470 0.000000 4.416107 6 1 0 0.953549 0.000000 5.410858 7 1 0 -0.541578 -0.000000 4.320831 8 1 0 2.427787 0.000000 3.509417 9 8 0 -1.269977 -0.000000 1.873818 10 1 0 -0.889766 -0.000000 -0.634125 11 1 0 0.644892 0.879803 -0.392049 12 1 0 0.644892 -0.879803 -0.392049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502422 0.000000 3 O 2.335748 1.379035 0.000000 4 C 3.720967 2.527040 1.404070 0.000000 5 C 4.550914 3.125843 2.460821 1.327434 0.000000 6 H 5.593260 4.195545 3.402355 2.071837 1.082161 7 H 4.472888 2.971306 2.801579 2.118008 1.073285 8 H 4.324408 3.372612 2.042079 1.080605 2.105538 9 O 2.390832 1.199555 2.315828 3.025705 3.113527 10 H 1.086798 2.127320 3.274254 4.597762 5.245322 11 H 1.091689 2.136767 2.588396 3.936269 4.889397 12 H 1.091689 2.136767 2.588396 3.936269 4.889397 6 7 8 9 10 6 H 0.000000 7 H 1.850288 0.000000 8 H 2.406004 3.078233 0.000000 9 O 4.177885 2.553123 4.043346 0.000000 10 H 6.319781 4.967175 5.308023 2.536600 0.000000 11 H 5.877334 4.938927 4.378836 3.094339 1.785450 12 H 5.877334 4.938927 4.378836 3.094339 1.785450 11 12 11 H 0.000000 12 H 1.759605 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 2.231213 -0.096834 0.000000 2 6 0 0.793687 0.339959 0.000000 3 8 0 -0.000000 -0.787781 0.000000 4 6 0 -1.398023 -0.917952 0.000000 5 6 0 -2.317664 0.039305 0.000000 6 1 0 -3.359896 -0.251945 0.000000 7 1 0 -2.082315 1.086469 0.000000 8 1 0 -1.669354 -1.963938 0.000000 9 8 0 0.439356 1.485988 0.000000 10 1 0 2.875306 0.778538 0.000000 11 1 0 2.433068 -0.710826 0.879803 12 1 0 2.433068 -0.710826 -0.879803 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3858993 2.4824670 1.9383660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2250785024 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.54D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.817914 -0.000000 -0.000000 0.575341 Ang= 70.25 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") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.565679226 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002219490 0.000000000 -0.002122943 2 6 0.001217826 -0.000000000 0.002149551 3 8 0.006673578 -0.000000000 0.006077852 4 6 -0.017025847 -0.000000000 -0.004627721 5 6 0.002766498 0.000000000 -0.004155295 6 1 0.000889861 -0.000000000 -0.000525196 7 1 -0.004390113 -0.000000000 -0.001640046 8 1 0.000929916 -0.000000000 -0.005137439 9 8 0.006800761 -0.000000000 0.010352079 10 1 -0.000096053 0.000000000 0.000285152 11 1 0.000007042 -0.000172673 -0.000327997 12 1 0.000007042 0.000172673 -0.000327997 ------------------------------------------------------------------- Cartesian Forces: Max 0.017025847 RMS 0.004207463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035116600 RMS 0.007642651 Search for a local minimum. Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-7.64D-02 R= 2.55D-01 Trust test= 2.55D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01101 0.01908 0.02091 0.02764 Eigenvalues --- 0.03115 0.03115 0.07426 0.07507 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16061 Eigenvalues --- 0.22781 0.24987 0.25000 0.32170 0.34619 Eigenvalues --- 0.34619 0.35189 0.35643 0.35887 0.35925 Eigenvalues --- 0.46518 0.50681 0.61143 1.04331 1.14625 RFO step: Lambda=-7.33259563D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of -0.35812. Iteration 1 RMS(Cart)= 0.09696966 RMS(Int)= 0.00248576 Iteration 2 RMS(Cart)= 0.00476742 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 9.25D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83917 0.00281 -0.00032 0.00599 0.00567 2.84484 R2 2.05375 -0.00005 -0.00002 -0.00007 -0.00009 2.05366 R3 2.06299 -0.00005 -0.00001 -0.00008 -0.00009 2.06290 R4 2.06299 -0.00005 -0.00001 -0.00008 -0.00009 2.06290 R5 2.60600 -0.01363 -0.00622 -0.00700 -0.01323 2.59277 R6 2.26683 -0.00184 0.00088 -0.00283 -0.00196 2.26487 R7 2.65331 -0.01944 -0.01382 -0.00368 -0.01750 2.63581 R8 2.50849 -0.00448 -0.00341 0.00121 -0.00219 2.50629 R9 2.04205 0.00030 0.00019 0.00027 0.00046 2.04251 R10 2.04499 -0.00013 -0.00108 0.00125 0.00016 2.04515 R11 2.02822 0.00452 0.00604 -0.00013 0.00590 2.03412 A1 1.91016 -0.00064 0.00004 -0.00277 -0.00273 1.90743 A2 1.91817 0.00055 -0.00008 0.00232 0.00223 1.92040 A3 1.91817 0.00055 -0.00008 0.00232 0.00223 1.92040 A4 1.92136 -0.00003 0.00006 -0.00034 -0.00028 1.92108 A5 1.92136 -0.00003 0.00006 -0.00034 -0.00028 1.92108 A6 1.87442 -0.00038 0.00000 -0.00110 -0.00110 1.87332 A7 1.88907 0.00691 0.01250 0.00534 0.01785 1.90692 A8 2.16564 0.01043 0.01266 0.01420 0.02686 2.19250 A9 2.22847 -0.01734 -0.02517 -0.01954 -0.04471 2.18377 A10 2.27690 -0.03512 -0.07703 -0.01386 -0.09089 2.18601 A11 2.24331 -0.00429 -0.05284 0.03066 -0.02218 2.22113 A12 1.91745 -0.00318 0.02954 -0.03746 -0.00792 1.90952 A13 2.12243 0.00747 0.02330 0.00680 0.03011 2.15253 A14 2.06366 -0.00056 0.00790 -0.00446 0.00345 2.06710 A15 2.15516 -0.00098 -0.01016 -0.00105 -0.01121 2.14395 A16 2.06437 0.00154 0.00225 0.00551 0.00776 2.07213 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 -1.02962 -0.00010 0.00005 -0.00072 -0.00068 -1.03030 D4 2.11197 -0.00010 0.00005 -0.00072 -0.00068 2.11130 D5 1.02962 0.00010 -0.00005 0.00072 0.00068 1.03030 D6 -2.11197 0.00010 -0.00005 0.00072 0.00068 -2.11130 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.035117 0.000450 NO RMS Force 0.007643 0.000300 NO Maximum Displacement 0.299122 0.001800 NO RMS Displacement 0.099877 0.001200 NO Predicted change in Energy=-1.379486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044529 -0.000000 -0.084616 2 6 0 -0.107702 -0.000000 1.413092 3 8 0 1.135155 0.000000 1.994286 4 6 0 1.381845 0.000000 3.367109 5 6 0 0.484948 0.000000 4.344135 6 1 0 0.837511 0.000000 5.367346 7 1 0 -0.576033 -0.000000 4.162542 8 1 0 2.448730 0.000000 3.540299 9 8 0 -1.147555 -0.000000 2.009038 10 1 0 -0.939668 -0.000000 -0.545468 11 1 0 0.607375 0.879408 -0.403244 12 1 0 0.607375 -0.879408 -0.403244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505424 0.000000 3 O 2.347615 1.372035 0.000000 4 C 3.701732 2.457017 1.394812 0.000000 5 C 4.450595 2.990359 2.438146 1.326273 0.000000 6 H 5.509328 4.065655 3.386167 2.072980 1.082248 7 H 4.292254 2.789052 2.762154 2.113290 1.076409 8 H 4.349734 3.325711 2.028703 1.080851 2.121930 9 O 2.409243 1.198519 2.282758 2.870927 2.849166 10 H 1.086751 2.127938 3.279518 4.549470 5.092911 11 H 1.091640 2.140974 2.607692 3.948256 4.829695 12 H 1.091640 2.140974 2.607692 3.948256 4.829695 6 7 8 9 10 6 H 0.000000 7 H 1.857325 0.000000 8 H 2.436006 3.088102 0.000000 9 O 3.901118 2.228053 3.908712 0.000000 10 H 6.174117 4.722032 5.307987 2.562951 0.000000 11 H 5.841748 4.797938 4.440212 3.110023 1.785197 12 H 5.841748 4.797938 4.440212 3.110023 1.785197 11 12 11 H 0.000000 12 H 1.758817 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.870068 2.052328 -0.000000 2 6 0 0.000000 0.823800 -0.000000 3 8 0 0.795472 -0.294101 0.000000 4 6 0 0.334098 -1.610397 0.000000 5 6 0 -0.927653 -2.019035 0.000000 6 1 0 -1.124710 -3.083191 0.000000 7 1 0 -1.761627 -1.338487 -0.000000 8 1 0 1.177348 -2.286539 0.000000 9 8 0 -1.198501 0.817228 -0.000000 10 1 0 0.240450 2.938110 -0.000000 11 1 0 1.516844 2.052455 0.879408 12 1 0 1.516844 2.052455 -0.879408 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4794065 2.6257734 2.0300280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9327460038 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.25D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.826536 0.000000 0.000000 -0.562883 Ang= -68.51 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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.568692746 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000255958 -0.000000000 -0.000007953 2 6 0.005154753 -0.000000000 0.001257893 3 8 0.004516433 -0.000000000 0.001263347 4 6 -0.011519811 -0.000000000 -0.003286261 5 6 0.001525439 -0.000000000 0.001622539 6 1 0.001442889 0.000000000 -0.000404387 7 1 0.000073291 0.000000000 0.000533192 8 1 0.000479859 -0.000000000 -0.002098055 9 8 -0.001572286 -0.000000000 0.000938815 10 1 -0.000101396 -0.000000000 -0.000033058 11 1 -0.000127565 0.000033492 0.000106964 12 1 -0.000127565 -0.000033492 0.000106964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011519811 RMS 0.002411019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009917396 RMS 0.002298234 Search for a local minimum. Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-03 DEPred=-1.38D-03 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4904D-01 Trust test= 2.18D+00 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01075 0.01908 0.02091 0.02775 Eigenvalues --- 0.03115 0.03115 0.07435 0.07486 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16254 Eigenvalues --- 0.22345 0.25000 0.25707 0.32240 0.34617 Eigenvalues --- 0.34619 0.34827 0.35191 0.35887 0.35927 Eigenvalues --- 0.38613 0.50271 0.53840 0.61910 1.04732 RFO step: Lambda=-8.11945139D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.00771. Iteration 1 RMS(Cart)= 0.02099430 RMS(Int)= 0.00025740 Iteration 2 RMS(Cart)= 0.00035143 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84484 -0.00018 0.00004 -0.00087 -0.00083 2.84401 R2 2.05366 0.00011 -0.00000 0.00031 0.00031 2.05397 R3 2.06290 -0.00007 -0.00000 -0.00021 -0.00021 2.06269 R4 2.06290 -0.00007 -0.00000 -0.00021 -0.00021 2.06269 R5 2.59277 -0.00416 -0.00010 -0.00837 -0.00847 2.58430 R6 2.26487 0.00183 -0.00002 0.00194 0.00192 2.26680 R7 2.63581 -0.00499 -0.00013 -0.01104 -0.01118 2.62464 R8 2.50629 -0.00077 -0.00002 -0.00142 -0.00144 2.50485 R9 2.04251 0.00014 0.00000 0.00040 0.00040 2.04291 R10 2.04515 0.00009 0.00000 0.00013 0.00013 2.04529 R11 2.03412 -0.00016 0.00005 -0.00009 -0.00005 2.03407 A1 1.90743 -0.00001 -0.00002 -0.00010 -0.00012 1.90731 A2 1.92040 -0.00011 0.00002 -0.00072 -0.00070 1.91969 A3 1.92040 -0.00011 0.00002 -0.00072 -0.00070 1.91969 A4 1.92108 0.00002 -0.00000 -0.00005 -0.00005 1.92103 A5 1.92108 0.00002 -0.00000 -0.00005 -0.00005 1.92103 A6 1.87332 0.00018 -0.00001 0.00165 0.00164 1.87497 A7 1.90692 0.00015 0.00014 0.00163 0.00177 1.90869 A8 2.19250 -0.00004 0.00021 0.00050 0.00071 2.19321 A9 2.18377 -0.00011 -0.00034 -0.00213 -0.00247 2.18129 A10 2.18601 -0.00199 -0.00070 -0.01545 -0.01615 2.16986 A11 2.22113 0.00992 -0.00017 0.03894 0.03877 2.25990 A12 1.90952 -0.00715 -0.00006 -0.03203 -0.03210 1.87743 A13 2.15253 -0.00277 0.00023 -0.00691 -0.00667 2.14586 A14 2.06710 -0.00239 0.00003 -0.01381 -0.01379 2.05332 A15 2.14395 0.00172 -0.00009 0.00934 0.00926 2.15320 A16 2.07213 0.00067 0.00006 0.00447 0.00453 2.07667 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 -1.03030 -0.00005 -0.00001 -0.00057 -0.00058 -1.03088 D4 2.11130 -0.00005 -0.00001 -0.00057 -0.00058 2.11072 D5 1.03030 0.00005 0.00001 0.00057 0.00058 1.03088 D6 -2.11130 0.00005 0.00001 0.00057 0.00058 -2.11072 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009917 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.081892 0.001800 NO RMS Displacement 0.020911 0.001200 NO Predicted change in Energy=-4.086917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051127 -0.000000 -0.089047 2 6 0 -0.101955 -0.000000 1.408133 3 8 0 1.135465 0.000000 1.990359 4 6 0 1.355752 0.000000 3.361676 5 6 0 0.479326 0.000000 4.356089 6 1 0 0.866529 0.000000 5.366776 7 1 0 -0.586527 -0.000000 4.205877 8 1 0 2.425099 0.000000 3.520399 9 8 0 -1.142628 -0.000000 2.004697 10 1 0 -0.933000 -0.000000 -0.550436 11 1 0 0.613661 0.879852 -0.406625 12 1 0 0.613661 -0.879852 -0.406625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504986 0.000000 3 O 2.345148 1.367552 0.000000 4 C 3.689110 2.437466 1.388898 0.000000 5 C 4.465712 3.004718 2.455035 1.325511 0.000000 6 H 5.516419 4.075391 3.387110 2.063919 1.082319 7 H 4.342001 2.839398 2.806025 2.117810 1.076385 8 H 4.320166 3.293580 2.001044 1.081062 2.117643 9 O 2.410148 1.199537 2.278138 2.843113 2.856532 10 H 1.086916 2.127588 3.276307 4.532440 5.105747 11 H 1.091531 2.139999 2.606138 3.940169 4.845166 12 H 1.091531 2.139999 2.606138 3.940169 4.845166 6 7 8 9 10 6 H 0.000000 7 H 1.859853 0.000000 8 H 2.416247 3.088652 0.000000 9 O 3.916667 2.270340 3.876342 0.000000 10 H 6.184796 4.768916 5.277170 2.563718 0.000000 11 H 5.845532 4.846624 4.413271 3.110171 1.785212 12 H 5.845532 4.846624 4.413271 3.110171 1.785212 11 12 11 H 0.000000 12 H 1.759704 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.858867 2.059163 0.000000 2 6 0 -0.000000 0.823312 0.000000 3 8 0 0.800784 -0.285265 0.000000 4 6 0 0.329542 -1.591775 0.000000 5 6 0 -0.918785 -2.037486 0.000000 6 1 0 -1.069366 -3.109279 0.000000 7 1 0 -1.778632 -1.389978 0.000000 8 1 0 1.188326 -2.248422 0.000000 9 8 0 -1.199400 0.805229 0.000000 10 1 0 0.221196 2.939370 0.000000 11 1 0 1.504831 2.064657 0.879852 12 1 0 1.504831 2.064657 -0.879852 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5437520 2.6203948 2.0304926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0961015288 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.27D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003580 Ang= -0.41 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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.569164376 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0038 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 -0.000399373 -0.000000000 -0.000162491 2 6 0.001554500 -0.000000000 -0.000512556 3 8 0.000262961 -0.000000000 0.001164872 4 6 -0.001945671 -0.000000000 -0.001613541 5 6 -0.000158117 0.000000000 -0.000194026 6 1 0.000678931 0.000000000 -0.000304622 7 1 -0.000095656 -0.000000000 0.000314210 8 1 0.000480564 0.000000000 0.000728282 9 8 -0.000383950 0.000000000 0.000699441 10 1 0.000047744 0.000000000 -0.000081246 11 1 -0.000020967 0.000033329 -0.000019162 12 1 -0.000020967 -0.000033329 -0.000019162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945671 RMS 0.000596640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335136 RMS 0.000538658 Search for a local minimum. Step number 4 out of a maximum of 51 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= -4.72D-04 DEPred=-4.09D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 5.8701D-01 1.7372D-01 Trust test= 1.15D+00 RLast= 5.79D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01074 0.01908 0.02091 0.02778 Eigenvalues --- 0.03115 0.03115 0.07441 0.07491 0.14143 Eigenvalues --- 0.15946 0.16000 0.16000 0.16028 0.17035 Eigenvalues --- 0.20531 0.25580 0.26352 0.32430 0.34619 Eigenvalues --- 0.34620 0.35132 0.35193 0.35924 0.35960 Eigenvalues --- 0.39170 0.50003 0.52135 0.61414 1.04985 RFO step: Lambda=-4.37612932D-05 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.18516. Iteration 1 RMS(Cart)= 0.00674726 RMS(Int)= 0.00002954 Iteration 2 RMS(Cart)= 0.00003912 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00024 -0.00015 0.00100 0.00084 2.84485 R2 2.05397 -0.00001 0.00006 -0.00007 -0.00001 2.05396 R3 2.06269 0.00002 -0.00004 0.00010 0.00006 2.06276 R4 2.06269 0.00002 -0.00004 0.00010 0.00006 2.06276 R5 2.58430 -0.00066 -0.00157 -0.00048 -0.00205 2.58225 R6 2.26680 0.00068 0.00036 0.00054 0.00089 2.26769 R7 2.62464 -0.00122 -0.00207 -0.00160 -0.00367 2.62097 R8 2.50485 -0.00042 -0.00027 -0.00063 -0.00089 2.50396 R9 2.04291 0.00058 0.00007 0.00189 0.00197 2.04488 R10 2.04529 -0.00004 0.00002 -0.00016 -0.00014 2.04515 R11 2.03407 0.00005 -0.00001 0.00019 0.00018 2.03426 A1 1.90731 0.00013 -0.00002 0.00096 0.00093 1.90824 A2 1.91969 -0.00001 -0.00013 0.00005 -0.00008 1.91961 A3 1.91969 -0.00001 -0.00013 0.00005 -0.00008 1.91961 A4 1.92103 -0.00007 -0.00001 -0.00050 -0.00051 1.92053 A5 1.92103 -0.00007 -0.00001 -0.00050 -0.00051 1.92053 A6 1.87497 0.00001 0.00030 -0.00008 0.00022 1.87519 A7 1.90869 0.00102 0.00033 0.00476 0.00509 1.91377 A8 2.19321 -0.00004 0.00013 -0.00020 -0.00007 2.19314 A9 2.18129 -0.00098 -0.00046 -0.00456 -0.00502 2.17627 A10 2.16986 -0.00092 -0.00299 -0.00293 -0.00592 2.16393 A11 2.25990 0.00134 0.00718 0.00178 0.00895 2.26885 A12 1.87743 -0.00000 -0.00594 0.00581 -0.00013 1.87730 A13 2.14586 -0.00133 -0.00124 -0.00759 -0.00882 2.13703 A14 2.05332 -0.00123 -0.00255 -0.00732 -0.00987 2.04344 A15 2.15320 0.00095 0.00171 0.00572 0.00744 2.16064 A16 2.07667 0.00029 0.00084 0.00160 0.00243 2.07910 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 -1.03088 -0.00000 -0.00011 0.00002 -0.00009 -1.03096 D4 2.11072 -0.00000 -0.00011 0.00002 -0.00009 2.11063 D5 1.03088 0.00000 0.00011 -0.00002 0.00009 1.03096 D6 -2.11072 0.00000 0.00011 -0.00002 0.00009 -2.11063 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.019151 0.001800 NO RMS Displacement 0.006740 0.001200 NO Predicted change in Energy=-3.391061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051076 -0.000000 -0.091701 2 6 0 -0.096215 -0.000000 1.406507 3 8 0 1.139531 -0.000000 1.989742 4 6 0 1.349762 -0.000000 3.360674 5 6 0 0.475478 -0.000000 4.356341 6 1 0 0.874466 -0.000000 5.362357 7 1 0 -0.591818 -0.000000 4.216012 8 1 0 2.419004 -0.000000 3.527022 9 8 0 -1.135006 -0.000000 2.007288 10 1 0 -0.934407 -0.000000 -0.550171 11 1 0 0.612319 0.879951 -0.411398 12 1 0 0.612319 -0.879951 -0.411398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505431 0.000000 3 O 2.348859 1.366467 0.000000 4 C 3.688560 2.430970 1.386958 0.000000 5 C 4.468243 3.004722 2.457999 1.325038 0.000000 6 H 5.515861 4.073201 3.383016 2.057339 1.082247 7 H 4.355422 2.852882 2.820256 2.121635 1.076482 8 H 4.324608 3.289818 2.000070 1.082104 2.113070 9 O 2.410922 1.200010 2.274605 2.829439 2.848107 10 H 1.086909 2.128651 3.279081 4.529032 5.105060 11 H 1.091565 2.140354 2.611080 3.942926 4.850194 12 H 1.091565 2.140354 2.611080 3.942926 4.850194 6 7 8 9 10 6 H 0.000000 7 H 1.861208 0.000000 8 H 2.398761 3.088649 0.000000 9 O 3.910814 2.274536 3.865304 0.000000 10 H 6.183042 4.778479 5.279096 2.565314 0.000000 11 H 5.846306 4.861809 4.421490 3.110868 1.784918 12 H 5.846306 4.861809 4.421490 3.110868 1.784918 11 12 11 H 0.000000 12 H 1.759903 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.847460 2.066636 -0.000000 2 6 0 0.000000 0.822394 0.000000 3 8 0 0.804923 -0.281838 -0.000000 4 6 0 0.332243 -1.585765 -0.000000 5 6 0 -0.912333 -2.040472 0.000000 6 1 0 -1.044428 -3.114627 0.000000 7 1 0 -1.781736 -1.405688 0.000000 8 1 0 1.190882 -2.244315 -0.000000 9 8 0 -1.199652 0.793105 0.000000 10 1 0 0.202362 2.941405 0.000000 11 1 0 1.493266 2.078164 0.879951 12 1 0 1.493266 2.078164 -0.879951 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5787638 2.6203580 2.0324476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1882952819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.26D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002473 Ang= -0.28 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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.569200899 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0038 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 -0.000026277 -0.000000000 0.000202366 2 6 0.000096407 -0.000000000 -0.000154834 3 8 0.000050805 -0.000000000 0.000203611 4 6 0.000510803 -0.000000000 -0.000883240 5 6 -0.000563840 0.000000000 0.000104645 6 1 0.000153747 -0.000000000 0.000043258 7 1 0.000125893 -0.000000000 0.000188213 8 1 -0.000066533 0.000000000 0.000352332 9 8 -0.000329532 -0.000000000 -0.000109757 10 1 0.000011600 0.000000000 0.000083116 11 1 0.000018463 0.000014782 -0.000014856 12 1 0.000018463 -0.000014782 -0.000014856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883240 RMS 0.000225058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451572 RMS 0.000177393 Search for a local minimum. Step number 5 out of a maximum of 51 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= -3.65D-05 DEPred=-3.39D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.8701D-01 6.2086D-02 Trust test= 1.08D+00 RLast= 2.07D-02 DXMaxT set to 3.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00740 0.01072 0.01908 0.02091 0.02775 Eigenvalues --- 0.03115 0.03115 0.07436 0.07485 0.11571 Eigenvalues --- 0.15937 0.16000 0.16022 0.16135 0.16662 Eigenvalues --- 0.22675 0.25414 0.27303 0.32924 0.34619 Eigenvalues --- 0.34620 0.35173 0.35230 0.35863 0.35963 Eigenvalues --- 0.39406 0.49749 0.52896 0.62849 1.04966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.11684685D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17079 -0.17079 Iteration 1 RMS(Cart)= 0.00203859 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84485 -0.00025 0.00014 -0.00084 -0.00070 2.84416 R2 2.05396 -0.00005 -0.00000 -0.00014 -0.00014 2.05382 R3 2.06276 0.00003 0.00001 0.00007 0.00008 2.06284 R4 2.06276 0.00003 0.00001 0.00007 0.00008 2.06284 R5 2.58225 0.00019 -0.00035 0.00042 0.00007 2.58231 R6 2.26769 0.00023 0.00015 0.00011 0.00026 2.26795 R7 2.62097 -0.00017 -0.00063 -0.00032 -0.00094 2.62003 R8 2.50396 0.00044 -0.00015 0.00077 0.00062 2.50458 R9 2.04488 -0.00001 0.00034 -0.00026 0.00008 2.04496 R10 2.04515 0.00010 -0.00002 0.00029 0.00027 2.04542 R11 2.03426 -0.00015 0.00003 -0.00033 -0.00029 2.03396 A1 1.90824 -0.00011 0.00016 -0.00092 -0.00076 1.90748 A2 1.91961 0.00003 -0.00001 0.00026 0.00025 1.91986 A3 1.91961 0.00003 -0.00001 0.00026 0.00025 1.91986 A4 1.92053 0.00003 -0.00009 0.00022 0.00013 1.92066 A5 1.92053 0.00003 -0.00009 0.00022 0.00013 1.92066 A6 1.87519 -0.00001 0.00004 -0.00002 0.00002 1.87521 A7 1.91377 -0.00019 0.00087 -0.00120 -0.00033 1.91344 A8 2.19314 -0.00020 -0.00001 -0.00052 -0.00053 2.19261 A9 2.17627 0.00039 -0.00086 0.00172 0.00086 2.17714 A10 2.16393 0.00037 -0.00101 0.00140 0.00039 2.16432 A11 2.26885 0.00017 0.00153 -0.00038 0.00115 2.27000 A12 1.87730 0.00028 -0.00002 0.00188 0.00185 1.87915 A13 2.13703 -0.00045 -0.00151 -0.00149 -0.00300 2.13403 A14 2.04344 -0.00029 -0.00169 -0.00080 -0.00249 2.04096 A15 2.16064 0.00032 0.00127 0.00127 0.00254 2.16318 A16 2.07910 -0.00003 0.00042 -0.00047 -0.00005 2.07905 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 -1.03096 -0.00001 -0.00001 -0.00015 -0.00016 -1.03113 D4 2.11063 -0.00001 -0.00001 -0.00015 -0.00016 2.11047 D5 1.03096 0.00001 0.00001 0.00015 0.00016 1.03113 D6 -2.11063 0.00001 0.00001 0.00015 0.00016 -2.11047 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.008158 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-2.558490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051618 -0.000000 -0.092072 2 6 0 -0.096824 -0.000000 1.405652 3 8 0 1.138685 0.000000 1.989469 4 6 0 1.348747 0.000000 3.359922 5 6 0 0.475321 0.000000 4.356779 6 1 0 0.877944 0.000000 5.361498 7 1 0 -0.592321 -0.000000 4.220328 8 1 0 2.417708 0.000000 3.528330 9 8 0 -1.136529 -0.000000 2.005127 10 1 0 -0.933783 -0.000000 -0.550538 11 1 0 0.612971 0.879994 -0.411611 12 1 0 0.612971 -0.879994 -0.411611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 O 2.348304 1.366501 0.000000 4 C 3.687656 2.430812 1.386458 0.000000 5 C 4.468983 3.006078 2.458497 1.325367 0.000000 6 H 5.515818 4.074174 3.382095 2.056201 1.082389 7 H 4.360213 2.857958 2.823670 2.123215 1.076326 8 H 4.325008 3.290689 2.000998 1.082146 2.111680 9 O 2.410381 1.200149 2.275268 2.830559 2.851023 10 H 1.086834 2.127717 3.278226 4.527874 5.105619 11 H 1.091609 2.140243 2.610737 3.942108 4.850864 12 H 1.091609 2.140243 2.610737 3.942108 4.850864 6 7 8 9 10 6 H 0.000000 7 H 1.861168 0.000000 8 H 2.394029 3.088549 0.000000 9 O 3.914503 2.281070 3.866879 0.000000 10 H 6.183408 4.783071 5.279173 2.563695 0.000000 11 H 5.845801 4.866413 4.422058 3.110588 1.784976 12 H 5.845801 4.866413 4.422058 3.110588 1.784976 11 12 11 H 0.000000 12 H 1.759987 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.848157 2.066047 0.000000 2 6 0 0.000000 0.822728 0.000000 3 8 0 0.804507 -0.281851 0.000000 4 6 0 0.331991 -1.585306 0.000000 5 6 0 -0.912372 -2.041549 0.000000 6 1 0 -1.040586 -3.116317 0.000000 7 1 0 -1.783979 -1.410060 0.000000 8 1 0 1.189439 -2.245475 0.000000 9 8 0 -1.199828 0.794945 0.000000 10 1 0 0.203073 2.940732 0.000000 11 1 0 1.493983 2.077425 0.879994 12 1 0 1.493983 2.077425 -0.879994 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5768383 2.6193406 2.0317299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1668093814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.26D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.569203626 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0038 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 -0.000015825 0.000000000 0.000042016 2 6 -0.000140967 -0.000000000 -0.000062896 3 8 0.000053733 0.000000000 0.000194592 4 6 0.000242929 0.000000000 -0.000306387 5 6 -0.000143075 -0.000000000 -0.000002445 6 1 -0.000008122 0.000000000 0.000030081 7 1 0.000017461 -0.000000000 0.000026832 8 1 -0.000048992 -0.000000000 0.000089925 9 8 0.000044055 0.000000000 0.000006960 10 1 -0.000006685 -0.000000000 -0.000007976 11 1 0.000002743 -0.000007129 -0.000005351 12 1 0.000002743 0.000007129 -0.000005351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306387 RMS 0.000084115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184213 RMS 0.000059736 Search for a local minimum. Step number 6 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.73D-06 DEPred=-2.56D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 5.8701D-01 1.6579D-02 Trust test= 1.07D+00 RLast= 5.53D-03 DXMaxT set to 3.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00740 0.01072 0.01908 0.02091 0.02774 Eigenvalues --- 0.03115 0.03115 0.07440 0.07498 0.10400 Eigenvalues --- 0.15853 0.16000 0.16004 0.16073 0.16447 Eigenvalues --- 0.21000 0.25482 0.27806 0.33107 0.34619 Eigenvalues --- 0.34625 0.35204 0.35465 0.35922 0.36118 Eigenvalues --- 0.41453 0.50716 0.56287 0.61628 1.05725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.36882221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17729 -0.18341 0.00612 Iteration 1 RMS(Cart)= 0.00052876 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.69D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84416 -0.00002 -0.00013 0.00001 -0.00011 2.84404 R2 2.05382 0.00001 -0.00003 0.00005 0.00002 2.05384 R3 2.06284 -0.00000 0.00001 -0.00002 -0.00000 2.06284 R4 2.06284 -0.00000 0.00001 -0.00002 -0.00000 2.06284 R5 2.58231 0.00012 0.00002 0.00022 0.00024 2.58255 R6 2.26795 -0.00003 0.00004 -0.00006 -0.00002 2.26794 R7 2.62003 -0.00015 -0.00014 -0.00023 -0.00038 2.61965 R8 2.50458 0.00013 0.00012 0.00015 0.00027 2.50485 R9 2.04496 -0.00003 0.00000 -0.00009 -0.00009 2.04487 R10 2.04542 0.00002 0.00005 0.00004 0.00009 2.04551 R11 2.03396 -0.00002 -0.00005 -0.00004 -0.00010 2.03386 A1 1.90748 0.00001 -0.00014 0.00015 0.00001 1.90749 A2 1.91986 0.00001 0.00004 0.00001 0.00005 1.91991 A3 1.91986 0.00001 0.00004 0.00001 0.00005 1.91991 A4 1.92066 -0.00000 0.00003 -0.00003 -0.00001 1.92065 A5 1.92066 -0.00000 0.00003 -0.00003 -0.00001 1.92065 A6 1.87521 -0.00001 0.00000 -0.00010 -0.00010 1.87511 A7 1.91344 0.00004 -0.00009 0.00022 0.00013 1.91357 A8 2.19261 0.00001 -0.00009 0.00005 -0.00004 2.19257 A9 2.17714 -0.00005 0.00018 -0.00027 -0.00009 2.17705 A10 2.16432 -0.00014 0.00011 -0.00037 -0.00026 2.16406 A11 2.27000 -0.00017 0.00015 -0.00053 -0.00038 2.26962 A12 1.87915 0.00018 0.00033 0.00063 0.00096 1.88011 A13 2.13403 -0.00001 -0.00048 -0.00010 -0.00058 2.13346 A14 2.04096 0.00001 -0.00038 0.00019 -0.00019 2.04077 A15 2.16318 0.00002 0.00040 -0.00002 0.00039 2.16356 A16 2.07905 -0.00003 -0.00002 -0.00018 -0.00020 2.07885 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 -1.03113 0.00000 -0.00003 0.00006 0.00003 -1.03110 D4 2.11047 0.00000 -0.00003 0.00006 0.00003 2.11050 D5 1.03113 -0.00000 0.00003 -0.00006 -0.00003 1.03110 D6 -2.11047 -0.00000 0.00003 -0.00006 -0.00003 -2.11050 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-2.184228D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3665 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3865 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.3254 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0821 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0763 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.2904 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.9996 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9996 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0457 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0457 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.4417 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.632 -DE/DX = 0.0 ! ! A8 A(1,2,9) 125.6272 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.7408 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 124.0067 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 130.0614 -DE/DX = -0.0002 ! ! A12 A(3,4,8) 107.6674 -DE/DX = 0.0002 ! ! A13 A(5,4,8) 122.2711 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.9383 -DE/DX = 0.0 ! ! A15 A(4,5,7) 123.9409 -DE/DX = 0.0 ! ! A16 A(6,5,7) 119.1208 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -59.0792 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 120.9208 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.0792 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -120.9208 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051618 -0.000000 -0.092072 2 6 0 -0.096824 -0.000000 1.405652 3 8 0 1.138685 -0.000000 1.989469 4 6 0 1.348747 -0.000000 3.359922 5 6 0 0.475321 -0.000000 4.356779 6 1 0 0.877944 -0.000000 5.361498 7 1 0 -0.592321 -0.000000 4.220328 8 1 0 2.417708 -0.000000 3.528330 9 8 0 -1.136529 -0.000000 2.005127 10 1 0 -0.933783 -0.000000 -0.550538 11 1 0 0.612971 0.879994 -0.411611 12 1 0 0.612971 -0.879994 -0.411611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 O 2.348304 1.366501 0.000000 4 C 3.687656 2.430812 1.386458 0.000000 5 C 4.468983 3.006078 2.458497 1.325367 0.000000 6 H 5.515818 4.074174 3.382095 2.056201 1.082389 7 H 4.360213 2.857958 2.823670 2.123215 1.076326 8 H 4.325008 3.290689 2.000998 1.082146 2.111680 9 O 2.410381 1.200149 2.275268 2.830559 2.851023 10 H 1.086834 2.127717 3.278226 4.527874 5.105619 11 H 1.091609 2.140243 2.610737 3.942108 4.850864 12 H 1.091609 2.140243 2.610737 3.942108 4.850864 6 7 8 9 10 6 H 0.000000 7 H 1.861168 0.000000 8 H 2.394029 3.088549 0.000000 9 O 3.914503 2.281070 3.866879 0.000000 10 H 6.183408 4.783071 5.279173 2.563695 0.000000 11 H 5.845801 4.866413 4.422058 3.110588 1.784976 12 H 5.845801 4.866413 4.422058 3.110588 1.784976 11 12 11 H 0.000000 12 H 1.759987 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.848157 2.066047 -0.000000 2 6 0 0.000000 0.822728 -0.000000 3 8 0 0.804507 -0.281851 -0.000000 4 6 0 0.331991 -1.585306 0.000000 5 6 0 -0.912372 -2.041549 0.000000 6 1 0 -1.040586 -3.116317 0.000000 7 1 0 -1.783979 -1.410060 0.000000 8 1 0 1.189439 -2.245475 0.000000 9 8 0 -1.199828 0.794945 -0.000000 10 1 0 0.203073 2.940732 -0.000000 11 1 0 1.493983 2.077425 0.879994 12 1 0 1.493983 2.077425 -0.879994 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5768383 2.6193406 2.0317299 ********************************************************************** 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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19041 -19.12599 -10.31751 -10.24101 -10.18899 Alpha occ. eigenvalues -- -10.16859 -1.12498 -1.04455 -0.79971 -0.75002 Alpha occ. eigenvalues -- -0.66742 -0.54265 -0.51103 -0.49584 -0.49014 Alpha occ. eigenvalues -- -0.45418 -0.42597 -0.41723 -0.40094 -0.38036 Alpha occ. eigenvalues -- -0.36385 -0.28961 -0.26529 Alpha virt. eigenvalues -- -0.02691 0.00052 0.01679 0.02003 0.03361 Alpha virt. eigenvalues -- 0.04594 0.04762 0.05487 0.07421 0.07596 Alpha virt. eigenvalues -- 0.08424 0.08758 0.10454 0.10841 0.12152 Alpha virt. eigenvalues -- 0.13477 0.15209 0.15500 0.16207 0.17713 Alpha virt. eigenvalues -- 0.18597 0.19723 0.20969 0.22153 0.23211 Alpha virt. eigenvalues -- 0.25400 0.26568 0.27852 0.28590 0.29367 Alpha virt. eigenvalues -- 0.30223 0.31942 0.33159 0.34386 0.35836 Alpha virt. eigenvalues -- 0.40555 0.41308 0.43486 0.45480 0.46749 Alpha virt. eigenvalues -- 0.50092 0.51821 0.52068 0.52877 0.55173 Alpha virt. eigenvalues -- 0.55667 0.57261 0.59633 0.60587 0.62637 Alpha virt. eigenvalues -- 0.66598 0.67252 0.68081 0.69930 0.71105 Alpha virt. eigenvalues -- 0.72577 0.74814 0.78431 0.80110 0.80563 Alpha virt. eigenvalues -- 0.81918 0.82794 0.85357 0.87911 0.96001 Alpha virt. eigenvalues -- 0.99376 1.01775 1.03554 1.06222 1.08126 Alpha virt. eigenvalues -- 1.10369 1.10538 1.13530 1.15290 1.16233 Alpha virt. eigenvalues -- 1.17672 1.21926 1.23430 1.30156 1.30446 Alpha virt. eigenvalues -- 1.34966 1.41515 1.43374 1.44005 1.48049 Alpha virt. eigenvalues -- 1.52953 1.54084 1.61997 1.66116 1.67302 Alpha virt. eigenvalues -- 1.68813 1.71778 1.78674 1.82365 1.84802 Alpha virt. eigenvalues -- 1.91719 1.94633 1.96145 2.03068 2.05329 Alpha virt. eigenvalues -- 2.11752 2.13167 2.15807 2.21746 2.22324 Alpha virt. eigenvalues -- 2.26695 2.28912 2.33889 2.35801 2.46209 Alpha virt. eigenvalues -- 2.47222 2.54747 2.57579 2.60062 2.63223 Alpha virt. eigenvalues -- 2.65173 2.71315 2.73295 2.78547 2.82057 Alpha virt. eigenvalues -- 2.82384 2.87583 2.88404 3.03855 3.07603 Alpha virt. eigenvalues -- 3.10487 3.11373 3.14776 3.23181 3.23503 Alpha virt. eigenvalues -- 3.29503 3.32151 3.34484 3.35085 3.40159 Alpha virt. eigenvalues -- 3.42224 3.46314 3.47503 3.47761 3.55969 Alpha virt. eigenvalues -- 3.62440 3.64385 3.65177 3.72496 3.75912 Alpha virt. eigenvalues -- 3.79825 3.95871 4.02035 4.17201 4.18859 Alpha virt. eigenvalues -- 4.26753 4.37531 4.80342 4.98246 5.04799 Alpha virt. eigenvalues -- 5.24092 5.38004 5.83267 6.10018 6.75966 Alpha virt. eigenvalues -- 6.87267 6.87929 6.97410 7.00646 7.10994 Alpha virt. eigenvalues -- 7.21127 7.26520 7.46628 7.52069 23.80097 Alpha virt. eigenvalues -- 23.97109 24.07371 24.16152 49.96404 49.99918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387253 0.022005 -0.145535 -0.024965 -0.003019 0.000991 2 C 0.022005 4.877691 0.283244 -0.048830 0.010094 0.001626 3 O -0.145535 0.283244 8.278274 0.102132 -0.002416 0.008623 4 C -0.024965 -0.048830 0.102132 4.838861 0.560266 -0.041681 5 C -0.003019 0.010094 -0.002416 0.560266 4.931871 0.395163 6 H 0.000991 0.001626 0.008623 -0.041681 0.395163 0.579339 7 H 0.001135 0.005458 -0.008548 -0.025611 0.414116 -0.035594 8 H 0.002703 0.007600 -0.063856 0.438321 -0.051312 -0.010460 9 O 0.004483 0.406209 -0.074984 -0.016691 -0.003070 0.003452 10 H 0.470907 -0.093603 0.007719 -0.000036 -0.000223 -0.000002 11 H 0.379568 -0.013016 0.000959 0.000376 0.000086 -0.000003 12 H 0.379568 -0.013016 0.000959 0.000376 0.000086 -0.000003 7 8 9 10 11 12 1 C 0.001135 0.002703 0.004483 0.470907 0.379568 0.379568 2 C 0.005458 0.007600 0.406209 -0.093603 -0.013016 -0.013016 3 O -0.008548 -0.063856 -0.074984 0.007719 0.000959 0.000959 4 C -0.025611 0.438321 -0.016691 -0.000036 0.000376 0.000376 5 C 0.414116 -0.051312 -0.003070 -0.000223 0.000086 0.000086 6 H -0.035594 -0.010460 0.003452 -0.000002 -0.000003 -0.000003 7 H 0.511680 0.006241 -0.013539 0.000039 0.000008 0.000008 8 H 0.006241 0.571476 -0.001925 0.000020 0.000015 0.000015 9 O -0.013539 -0.001925 8.134155 0.001709 0.000506 0.000506 10 H 0.000039 0.000020 0.001709 0.512271 -0.024453 -0.024453 11 H 0.000008 0.000015 0.000506 -0.024453 0.538220 -0.026107 12 H 0.000008 0.000015 0.000506 -0.024453 -0.026107 0.538220 Mulliken charges: 1 1 C -0.475095 2 C 0.554538 3 O -0.386569 4 C 0.217479 5 C -0.251643 6 H 0.098547 7 H 0.144605 8 H 0.101161 9 O -0.440810 10 H 0.150106 11 H 0.143840 12 H 0.143840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037309 2 C 0.554538 3 O -0.386569 4 C 0.318640 5 C -0.008490 9 O -0.440810 Electronic spatial extent (au): = 605.8762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9463 Y= 0.0416 Z= -0.0000 Tot= 1.9468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6021 YY= -30.2113 ZZ= -36.8503 XY= 2.7775 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7142 YY= 4.6766 ZZ= -1.9624 XY= 2.7775 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1365 YYY= 0.7000 ZZZ= -0.0000 XYY= 4.7690 XXY= -3.3615 XXZ= -0.0000 XZZ= 1.9963 YZZ= 5.9662 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.1795 YYYY= -522.5672 ZZZZ= -45.6166 XXXY= -44.9219 XXXZ= -0.0000 YYYX= -48.2016 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -122.5535 XXZZ= -40.6303 YYZZ= -110.2433 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -16.5593 N-N= 2.291668093814D+02 E-N=-1.175640220252D+03 KE= 3.054017385369D+02 Symmetry A' KE= 2.928920326348D+02 Symmetry A" KE= 1.250970590213D+01 B after Tr= 0.032313 -0.000000 0.063024 Rot= 0.999945 0.000000 -0.010496 -0.000000 Ang= -1.20 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,4,B7,5,A6,6,D5,0 O,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50506219 B2=1.36650123 B3=1.38645807 B4=1.32536678 B5=1.08238911 B6=1.07632589 B7=1.08214573 B8=1.20014914 B9=1.08683374 B10=1.09160887 B11=1.09160887 A1=109.63204427 A2=124.00665293 A3=130.061421 A4=116.93826229 A5=123.940919 A6=122.27114497 A7=125.62716241 A8=109.29037627 A9=109.99962949 A10=109.99962949 D1=180. D2=0. D3=180. D4=0. D5=0. D6=180. D7=180. D8=-59.07917497 D9=59.07917497 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H6O2 syn syn vinyl acetate\ \0,1\C,0.0516184024,0.,-0.0920724138\C,-0.0968236357,0.,1.4056515777\O ,1.1386853242,0.,1.9894693719\C,1.3487467713,0.,3.3599219161\C,0.47532 10484,0.,4.3567792852\H,0.8779444154,0.,5.3614984528\H,-0.5923205503,0 .,4.2203284564\H,2.4177079251,0.,3.5283304485\O,-1.1365291138,0.,2.005 1267512\H,-0.9337833257,0.,-0.5505383443\H,0.6129707775,0.8799936225,- 0.4116106215\H,0.6129707775,-0.8799936225,-0.4116106215\\Version=ES64L -G16RevC.01\State=1-A'\HF=-306.5692036\RMSD=3.354e-09\RMSF=8.412e-05\D ipole=0.6641972,0.,-0.3813988\Quadrupole=-2.4928915,-1.458995,3.951886 6,0.,1.1953044,0.\PG=CS [SG(C4H4O2),X(H2)]\\@ The archive entry for this job was punched. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 9 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 09:02:09 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.chk" ---------------------------- C4H6O2 syn syn vinyl acetate ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0516184024,0.,-0.0920724138 C,0,-0.0968236357,0.,1.4056515777 O,0,1.1386853242,0.,1.9894693719 C,0,1.3487467713,0.,3.3599219161 C,0,0.4753210484,0.,4.3567792852 H,0,0.8779444154,0.,5.3614984528 H,0,-0.5923205503,0.,4.2203284564 H,0,2.4177079251,0.,3.5283304485 O,0,-1.1365291138,0.,2.0051267512 H,0,-0.9337833257,0.,-0.5505383443 H,0,0.6129707775,0.8799936225,-0.4116106215 H,0,0.6129707775,-0.8799936225,-0.4116106215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3665 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2001 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3865 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3254 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0821 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0763 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 109.2904 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.9996 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.9996 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 110.0457 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 110.0457 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.4417 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.632 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 125.6272 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 124.7408 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.0067 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 130.0614 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 107.6674 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 122.2711 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.9383 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 123.9409 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 119.1208 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -59.0792 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 120.9208 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 59.0792 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -120.9208 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,7) 180.0 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 0.051618 0.000000 -0.092072 2 6 0 -0.096824 0.000000 1.405652 3 8 0 1.138685 -0.000000 1.989469 4 6 0 1.348747 -0.000000 3.359922 5 6 0 0.475321 -0.000000 4.356779 6 1 0 0.877944 -0.000000 5.361498 7 1 0 -0.592321 0.000000 4.220328 8 1 0 2.417708 -0.000000 3.528330 9 8 0 -1.136529 0.000000 2.005127 10 1 0 -0.933783 0.000000 -0.550538 11 1 0 0.612971 0.879994 -0.411611 12 1 0 0.612971 -0.879994 -0.411611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 O 2.348304 1.366501 0.000000 4 C 3.687656 2.430812 1.386458 0.000000 5 C 4.468983 3.006078 2.458497 1.325367 0.000000 6 H 5.515818 4.074174 3.382095 2.056201 1.082389 7 H 4.360213 2.857958 2.823670 2.123215 1.076326 8 H 4.325008 3.290689 2.000998 1.082146 2.111680 9 O 2.410381 1.200149 2.275268 2.830559 2.851023 10 H 1.086834 2.127717 3.278226 4.527874 5.105619 11 H 1.091609 2.140243 2.610737 3.942108 4.850864 12 H 1.091609 2.140243 2.610737 3.942108 4.850864 6 7 8 9 10 6 H 0.000000 7 H 1.861168 0.000000 8 H 2.394029 3.088549 0.000000 9 O 3.914503 2.281070 3.866879 0.000000 10 H 6.183408 4.783071 5.279173 2.563695 0.000000 11 H 5.845801 4.866413 4.422058 3.110588 1.784976 12 H 5.845801 4.866413 4.422058 3.110588 1.784976 11 12 11 H 0.000000 12 H 1.759987 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 0.848157 2.066047 0.000000 2 6 0 0.000000 0.822728 0.000000 3 8 0 0.804507 -0.281851 0.000000 4 6 0 0.331991 -1.585306 0.000000 5 6 0 -0.912372 -2.041549 0.000000 6 1 0 -1.040586 -3.116317 0.000000 7 1 0 -1.783979 -1.410060 0.000000 8 1 0 1.189439 -2.245475 0.000000 9 8 0 -1.199828 0.794945 0.000000 10 1 0 0.203073 2.940732 0.000000 11 1 0 1.493983 2.077425 0.879994 12 1 0 1.493983 2.077425 -0.879994 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5768383 2.6193406 2.0317299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1668093814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 3.26D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262105/Gau-215686.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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.569203626 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 198 NOA= 23 NOB= 23 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.47432233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=294160886. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.12D-14 2.78D-09 XBig12= 5.81D+01 4.03D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.12D-14 2.78D-09 XBig12= 2.56D+01 1.02D+00. 36 vectors produced by pass 2 Test12= 1.12D-14 2.78D-09 XBig12= 4.95D-01 1.37D-01. 36 vectors produced by pass 3 Test12= 1.12D-14 2.78D-09 XBig12= 1.59D-03 6.14D-03. 36 vectors produced by pass 4 Test12= 1.12D-14 2.78D-09 XBig12= 3.88D-06 2.28D-04. 27 vectors produced by pass 5 Test12= 1.12D-14 2.78D-09 XBig12= 6.76D-09 1.20D-05. 9 vectors produced by pass 6 Test12= 1.12D-14 2.78D-09 XBig12= 8.22D-12 3.92D-07. 1 vectors produced by pass 7 Test12= 1.12D-14 2.78D-09 XBig12= 8.21D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 217 with 36 vectors. Isotropic polarizability for W= 0.000000 56.41 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") Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19041 -19.12599 -10.31751 -10.24101 -10.18899 Alpha occ. eigenvalues -- -10.16859 -1.12498 -1.04455 -0.79971 -0.75002 Alpha occ. eigenvalues -- -0.66742 -0.54265 -0.51103 -0.49584 -0.49014 Alpha occ. eigenvalues -- -0.45418 -0.42597 -0.41723 -0.40094 -0.38036 Alpha occ. eigenvalues -- -0.36385 -0.28961 -0.26529 Alpha virt. eigenvalues -- -0.02691 0.00052 0.01679 0.02003 0.03361 Alpha virt. eigenvalues -- 0.04594 0.04762 0.05487 0.07421 0.07596 Alpha virt. eigenvalues -- 0.08424 0.08758 0.10454 0.10841 0.12152 Alpha virt. eigenvalues -- 0.13477 0.15209 0.15500 0.16207 0.17713 Alpha virt. eigenvalues -- 0.18597 0.19723 0.20969 0.22153 0.23211 Alpha virt. eigenvalues -- 0.25400 0.26568 0.27852 0.28590 0.29367 Alpha virt. eigenvalues -- 0.30223 0.31942 0.33159 0.34386 0.35836 Alpha virt. eigenvalues -- 0.40555 0.41308 0.43486 0.45480 0.46749 Alpha virt. eigenvalues -- 0.50092 0.51821 0.52068 0.52877 0.55173 Alpha virt. eigenvalues -- 0.55667 0.57261 0.59633 0.60587 0.62637 Alpha virt. eigenvalues -- 0.66598 0.67252 0.68081 0.69930 0.71105 Alpha virt. eigenvalues -- 0.72577 0.74814 0.78431 0.80110 0.80563 Alpha virt. eigenvalues -- 0.81918 0.82794 0.85357 0.87911 0.96001 Alpha virt. eigenvalues -- 0.99376 1.01775 1.03554 1.06222 1.08126 Alpha virt. eigenvalues -- 1.10369 1.10538 1.13530 1.15290 1.16233 Alpha virt. eigenvalues -- 1.17672 1.21926 1.23430 1.30156 1.30445 Alpha virt. eigenvalues -- 1.34966 1.41515 1.43374 1.44005 1.48049 Alpha virt. eigenvalues -- 1.52953 1.54084 1.61997 1.66116 1.67302 Alpha virt. eigenvalues -- 1.68813 1.71778 1.78674 1.82365 1.84802 Alpha virt. eigenvalues -- 1.91719 1.94633 1.96145 2.03068 2.05329 Alpha virt. eigenvalues -- 2.11752 2.13167 2.15807 2.21746 2.22324 Alpha virt. eigenvalues -- 2.26695 2.28912 2.33889 2.35801 2.46209 Alpha virt. eigenvalues -- 2.47222 2.54747 2.57579 2.60062 2.63223 Alpha virt. eigenvalues -- 2.65173 2.71315 2.73295 2.78547 2.82057 Alpha virt. eigenvalues -- 2.82384 2.87583 2.88404 3.03855 3.07603 Alpha virt. eigenvalues -- 3.10487 3.11373 3.14776 3.23181 3.23503 Alpha virt. eigenvalues -- 3.29503 3.32151 3.34484 3.35085 3.40159 Alpha virt. eigenvalues -- 3.42224 3.46314 3.47503 3.47761 3.55969 Alpha virt. eigenvalues -- 3.62440 3.64385 3.65177 3.72496 3.75912 Alpha virt. eigenvalues -- 3.79825 3.95871 4.02035 4.17201 4.18859 Alpha virt. eigenvalues -- 4.26753 4.37531 4.80342 4.98246 5.04799 Alpha virt. eigenvalues -- 5.24092 5.38004 5.83267 6.10018 6.75966 Alpha virt. eigenvalues -- 6.87267 6.87929 6.97410 7.00646 7.10994 Alpha virt. eigenvalues -- 7.21127 7.26520 7.46628 7.52069 23.80097 Alpha virt. eigenvalues -- 23.97109 24.07371 24.16152 49.96404 49.99918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387253 0.022005 -0.145535 -0.024965 -0.003019 0.000991 2 C 0.022005 4.877690 0.283244 -0.048830 0.010094 0.001626 3 O -0.145535 0.283244 8.278274 0.102132 -0.002416 0.008623 4 C -0.024965 -0.048830 0.102132 4.838861 0.560266 -0.041681 5 C -0.003019 0.010094 -0.002416 0.560266 4.931871 0.395163 6 H 0.000991 0.001626 0.008623 -0.041681 0.395163 0.579339 7 H 0.001135 0.005458 -0.008548 -0.025611 0.414116 -0.035594 8 H 0.002703 0.007600 -0.063856 0.438321 -0.051312 -0.010460 9 O 0.004482 0.406209 -0.074984 -0.016691 -0.003070 0.003452 10 H 0.470907 -0.093603 0.007719 -0.000036 -0.000223 -0.000002 11 H 0.379568 -0.013016 0.000959 0.000376 0.000086 -0.000003 12 H 0.379568 -0.013016 0.000959 0.000376 0.000086 -0.000003 7 8 9 10 11 12 1 C 0.001135 0.002703 0.004482 0.470907 0.379568 0.379568 2 C 0.005458 0.007600 0.406209 -0.093603 -0.013016 -0.013016 3 O -0.008548 -0.063856 -0.074984 0.007719 0.000959 0.000959 4 C -0.025611 0.438321 -0.016691 -0.000036 0.000376 0.000376 5 C 0.414116 -0.051312 -0.003070 -0.000223 0.000086 0.000086 6 H -0.035594 -0.010460 0.003452 -0.000002 -0.000003 -0.000003 7 H 0.511680 0.006241 -0.013539 0.000039 0.000008 0.000008 8 H 0.006241 0.571476 -0.001925 0.000020 0.000015 0.000015 9 O -0.013539 -0.001925 8.134155 0.001709 0.000506 0.000506 10 H 0.000039 0.000020 0.001709 0.512271 -0.024453 -0.024453 11 H 0.000008 0.000015 0.000506 -0.024453 0.538220 -0.026107 12 H 0.000008 0.000015 0.000506 -0.024453 -0.026107 0.538220 Mulliken charges: 1 1 C -0.475095 2 C 0.554539 3 O -0.386569 4 C 0.217479 5 C -0.251643 6 H 0.098547 7 H 0.144605 8 H 0.101161 9 O -0.440811 10 H 0.150106 11 H 0.143840 12 H 0.143840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037309 2 C 0.554539 3 O -0.386569 4 C 0.318641 5 C -0.008491 9 O -0.440811 APT charges: 1 1 C -0.082275 2 C 1.155564 3 O -0.937200 4 C 0.515310 5 C -0.247373 6 H 0.047194 7 H 0.110903 8 H 0.030781 9 O -0.669235 10 H 0.022524 11 H 0.026904 12 H 0.026904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005943 2 C 1.155564 3 O -0.937200 4 C 0.546091 5 C -0.089277 9 O -0.669235 Electronic spatial extent (au): = 605.8762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9463 Y= 0.0416 Z= 0.0000 Tot= 1.9468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6021 YY= -30.2113 ZZ= -36.8503 XY= 2.7775 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7142 YY= 4.6766 ZZ= -1.9624 XY= 2.7775 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1365 YYY= 0.7000 ZZZ= -0.0000 XYY= 4.7690 XXY= -3.3615 XXZ= -0.0000 XZZ= 1.9963 YZZ= 5.9662 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.1795 YYYY= -522.5671 ZZZZ= -45.6166 XXXY= -44.9219 XXXZ= -0.0000 YYYX= -48.2016 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -122.5535 XXZZ= -40.6303 YYZZ= -110.2433 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.5593 N-N= 2.291668093814D+02 E-N=-1.175640225381D+03 KE= 3.054017409946D+02 Symmetry A' KE= 2.928920342825D+02 Symmetry A" KE= 1.250970671213D+01 Exact polarizability: 60.257 7.569 69.177 0.000 -0.000 39.799 Approx polarizability: 98.129 7.941 82.297 0.000 0.000 57.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5996 -2.3205 -0.0010 -0.0009 0.0006 4.9355 Low frequencies --- 55.9299 78.4434 155.4492 Diagonal vibrational polarizability: 4.4357672 16.9072042 21.9860181 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 -- 55.9257 78.4431 155.4490 Red. masses -- 2.0955 1.2516 2.2694 Frc consts -- 0.0039 0.0045 0.0323 IR Inten -- 1.7077 0.1326 3.2706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.14 -0.00 0.00 0.05 0.00 -0.00 -0.12 2 6 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.05 3 8 -0.00 0.00 -0.09 0.00 -0.00 0.04 -0.00 0.00 0.23 4 6 0.00 0.00 -0.11 -0.00 -0.00 -0.04 0.00 0.00 -0.15 5 6 0.00 -0.00 0.20 -0.00 -0.00 0.07 0.00 -0.00 -0.02 6 1 0.00 -0.00 0.15 -0.00 -0.00 0.00 0.00 -0.00 -0.41 7 1 0.00 -0.00 0.47 -0.00 -0.00 0.20 0.00 -0.00 0.44 8 1 0.00 0.00 -0.39 -0.00 -0.00 -0.17 0.00 0.00 -0.59 9 8 -0.00 0.00 -0.11 0.00 -0.00 -0.10 -0.00 0.00 0.01 10 1 0.00 0.00 -0.13 -0.00 -0.00 0.57 0.00 0.00 -0.34 11 1 -0.32 0.06 0.38 0.40 -0.26 -0.25 -0.06 0.18 -0.08 12 1 0.32 -0.06 0.38 -0.40 0.26 -0.25 0.06 -0.18 -0.08 4 5 6 A' A' A' Frequencies -- 240.8480 389.6122 472.4951 Red. masses -- 4.3477 3.1400 3.1798 Frc consts -- 0.1486 0.2808 0.4183 IR Inten -- 5.3840 1.6197 9.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.08 0.00 0.07 -0.22 0.00 -0.14 -0.03 -0.00 2 6 -0.10 0.09 0.00 -0.14 -0.04 0.00 -0.01 -0.07 -0.00 3 8 -0.17 0.03 -0.00 -0.00 0.07 -0.00 -0.00 -0.13 0.00 4 6 0.06 -0.04 0.00 0.12 0.08 0.00 0.15 -0.19 -0.00 5 6 0.15 -0.27 0.00 0.07 0.23 0.00 0.06 0.10 0.00 6 1 0.32 -0.29 0.00 -0.10 0.25 0.00 -0.39 0.16 -0.00 7 1 0.05 -0.40 -0.00 0.18 0.37 -0.00 0.34 0.50 0.00 8 1 0.18 0.12 0.00 0.11 0.06 0.00 0.15 -0.19 -0.00 9 8 -0.11 0.26 -0.00 -0.14 -0.09 -0.00 -0.02 0.23 0.00 10 1 0.38 0.08 0.00 0.37 -0.00 0.00 -0.34 -0.17 -0.00 11 1 0.17 -0.25 -0.00 0.09 -0.45 -0.01 -0.15 0.13 0.00 12 1 0.17 -0.25 0.00 0.09 -0.45 0.01 -0.15 0.13 -0.00 7 8 9 A" A' A" Frequencies -- 590.4015 685.7551 726.0835 Red. masses -- 2.4914 3.1285 1.6812 Frc consts -- 0.5117 0.8668 0.5222 IR Inten -- 5.4392 2.2645 3.7094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.16 0.24 -0.00 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.32 -0.04 0.09 0.00 0.00 -0.00 -0.04 3 8 0.00 -0.00 -0.08 -0.14 -0.02 0.00 0.00 0.00 0.10 4 6 -0.00 -0.00 -0.05 0.07 -0.18 -0.00 -0.00 0.00 -0.21 5 6 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.03 6 1 -0.00 -0.00 0.27 -0.47 0.06 0.00 0.00 -0.00 0.82 7 1 -0.00 -0.00 -0.16 0.31 0.40 -0.00 -0.00 -0.00 -0.40 8 1 -0.00 -0.00 0.08 0.16 -0.06 0.00 -0.00 0.00 0.31 9 8 0.00 0.00 -0.11 -0.05 -0.15 0.00 -0.00 0.00 0.02 10 1 -0.00 0.00 -0.32 0.28 0.33 -0.00 -0.00 -0.00 0.04 11 1 0.27 0.47 -0.19 0.16 0.18 0.00 -0.05 -0.07 0.03 12 1 -0.27 -0.47 -0.19 0.16 0.18 -0.00 0.05 0.07 0.03 10 11 12 A' A" A' Frequencies -- 822.3175 920.3372 945.0947 Red. masses -- 4.9907 1.3736 2.3318 Frc consts -- 1.9883 0.6855 1.2271 IR Inten -- 28.7538 43.3357 11.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.00 -0.00 -0.00 -0.00 -0.12 -0.09 0.00 2 6 -0.16 0.10 -0.00 0.00 0.00 0.00 0.06 0.10 -0.00 3 8 0.41 -0.02 0.00 0.00 0.00 -0.00 0.01 0.17 0.00 4 6 -0.01 -0.14 -0.00 0.00 -0.00 0.07 -0.02 -0.07 -0.00 5 6 -0.11 -0.07 0.00 -0.00 -0.00 -0.17 -0.05 -0.14 0.00 6 1 -0.13 -0.08 -0.00 -0.00 -0.00 0.67 -0.63 -0.07 -0.00 7 1 -0.16 -0.14 -0.00 0.00 0.00 0.71 0.29 0.34 -0.00 8 1 -0.18 -0.36 0.00 0.00 -0.00 -0.11 0.16 0.17 0.00 9 8 -0.19 0.06 0.00 0.00 0.00 -0.00 0.10 -0.01 0.00 10 1 0.42 0.43 0.00 0.00 0.00 0.00 0.08 0.05 0.00 11 1 0.04 -0.23 -0.03 -0.00 -0.01 0.00 -0.08 -0.33 -0.03 12 1 0.04 -0.23 0.03 0.00 0.01 0.00 -0.08 -0.33 0.03 13 14 15 A" A' A" Frequencies -- 995.9387 1037.0656 1066.7899 Red. masses -- 1.0849 1.8937 1.7714 Frc consts -- 0.6340 1.2000 1.1877 IR Inten -- 29.6890 74.4502 6.8083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.15 -0.07 -0.00 -0.00 0.00 -0.17 2 6 -0.00 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 0.20 3 8 -0.00 -0.00 -0.00 0.07 0.12 -0.00 -0.00 -0.00 -0.03 4 6 0.00 -0.00 -0.08 -0.02 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.30 -0.29 -0.04 -0.00 0.00 0.00 -0.02 7 1 -0.00 -0.00 0.51 0.10 0.12 0.00 -0.00 -0.00 0.01 8 1 -0.00 -0.00 0.80 0.06 0.11 0.00 -0.00 -0.00 0.04 9 8 0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.00 -0.00 -0.04 10 1 0.00 0.00 -0.01 -0.40 -0.46 0.00 0.00 0.00 0.36 11 1 0.01 0.02 -0.01 0.03 0.46 0.08 -0.40 -0.46 0.16 12 1 -0.01 -0.02 -0.01 0.03 0.46 -0.08 0.40 0.46 0.16 16 17 18 A' A' A' Frequencies -- 1186.6051 1222.3255 1374.0507 Red. masses -- 2.6956 3.9912 1.2085 Frc consts -- 2.2362 3.5134 1.3443 IR Inten -- 51.0132 494.7008 29.8493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.00 0.05 -0.13 0.00 0.00 0.00 -0.00 2 6 -0.01 -0.13 0.00 -0.06 0.42 -0.00 -0.01 0.02 0.00 3 8 0.04 -0.15 -0.00 0.03 -0.19 -0.00 0.01 -0.06 -0.00 4 6 -0.10 0.26 0.00 -0.01 0.10 0.00 0.08 0.02 0.00 5 6 0.08 -0.12 -0.00 0.06 -0.03 -0.00 -0.07 0.02 -0.00 6 1 -0.45 -0.04 -0.00 -0.17 0.01 0.00 -0.37 0.04 -0.00 7 1 0.48 0.44 0.00 0.19 0.13 0.00 -0.36 -0.37 0.00 8 1 -0.03 0.35 0.00 -0.21 -0.19 -0.00 0.51 0.56 0.00 9 8 -0.03 0.03 -0.00 0.00 -0.06 -0.00 0.00 0.00 -0.00 10 1 0.20 0.23 0.00 -0.46 -0.50 -0.00 -0.01 -0.01 -0.00 11 1 0.07 -0.03 -0.05 -0.19 0.08 0.15 -0.01 0.00 0.01 12 1 0.07 -0.03 0.05 -0.19 0.08 -0.15 -0.01 0.00 -0.01 19 20 21 A' A' A' Frequencies -- 1400.6526 1431.0357 1471.7260 Red. masses -- 1.2880 1.1865 1.0493 Frc consts -- 1.4887 1.4316 1.3390 IR Inten -- 36.6468 13.7049 17.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.00 -0.01 -0.02 0.00 -0.03 0.04 -0.00 2 6 -0.01 0.04 0.00 0.01 0.04 0.00 0.01 0.02 -0.00 3 8 -0.00 -0.01 -0.00 0.03 -0.03 -0.00 0.00 -0.00 0.00 4 6 0.01 0.01 -0.00 -0.06 -0.06 0.00 0.00 -0.00 0.00 5 6 0.01 -0.00 -0.00 -0.06 0.01 -0.00 -0.00 0.00 -0.00 6 1 -0.08 0.01 0.00 0.62 -0.07 0.00 0.01 -0.00 0.00 7 1 -0.03 -0.06 -0.00 0.23 0.40 0.00 -0.00 0.00 -0.00 8 1 -0.05 -0.08 -0.00 0.36 0.49 -0.00 0.01 0.01 -0.00 9 8 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 10 1 0.42 0.26 -0.00 0.04 0.02 -0.00 -0.39 -0.24 0.00 11 1 0.25 0.48 -0.24 0.01 0.06 -0.01 0.48 -0.17 -0.36 12 1 0.25 0.48 0.24 0.01 0.06 0.01 0.48 -0.17 0.36 22 23 24 A" A' A' Frequencies -- 1477.6529 1675.2498 1802.8292 Red. masses -- 1.0451 4.3100 10.9899 Frc consts -- 1.3445 7.1266 21.0452 IR Inten -- 8.6218 79.7128 227.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.00 0.01 -0.00 -0.06 -0.04 -0.00 2 6 -0.00 -0.00 -0.02 -0.05 -0.02 -0.00 0.75 0.10 0.00 3 8 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.04 -0.03 0.00 4 6 -0.00 -0.00 0.00 0.35 0.18 0.00 0.10 0.06 0.00 5 6 0.00 -0.00 -0.00 -0.34 -0.14 0.00 -0.05 -0.02 0.00 6 1 0.00 -0.00 -0.00 0.39 -0.26 -0.00 -0.07 -0.04 -0.00 7 1 0.00 0.00 0.00 0.05 0.51 0.00 -0.07 -0.03 0.00 8 1 -0.00 -0.00 -0.00 -0.07 -0.47 0.00 -0.08 -0.19 0.00 9 8 0.00 0.00 0.00 0.04 0.00 -0.00 -0.48 -0.02 -0.00 10 1 0.00 0.00 0.72 -0.01 0.00 0.00 0.21 0.13 0.00 11 1 -0.13 0.47 0.05 0.01 -0.00 -0.00 -0.14 -0.07 0.08 12 1 0.13 -0.47 0.05 0.01 -0.00 0.00 -0.14 -0.07 -0.08 25 26 27 A' A" A' Frequencies -- 3049.3827 3106.8509 3154.9780 Red. masses -- 1.0365 1.0998 1.1028 Frc consts -- 5.6787 6.2549 6.4678 IR Inten -- 1.5171 4.0171 5.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.00 -0.00 -0.09 0.07 -0.06 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 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 7 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.25 0.33 0.00 -0.00 0.00 -0.02 -0.54 0.73 0.00 11 1 0.37 0.00 0.52 0.43 0.01 0.56 -0.16 -0.01 -0.23 12 1 0.37 0.00 -0.52 -0.43 -0.01 0.56 -0.16 -0.01 0.23 28 29 30 A' A' A' Frequencies -- 3165.3314 3196.4985 3286.8525 Red. masses -- 1.0624 1.0949 1.1118 Frc consts -- 6.2715 6.5912 7.0770 IR Inten -- 1.7262 12.4477 1.6869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.01 -0.00 -0.07 0.05 0.00 -0.00 0.01 -0.00 5 6 -0.04 -0.05 -0.00 0.02 0.01 0.00 -0.06 0.08 -0.00 6 1 0.10 0.86 0.00 -0.03 -0.21 -0.00 -0.05 -0.42 0.00 7 1 0.33 -0.25 -0.00 -0.14 0.10 0.00 0.73 -0.52 -0.00 8 1 0.21 -0.16 -0.00 0.76 -0.58 0.00 0.06 -0.04 -0.00 9 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 210.420338 689.005922 888.278132 X 0.215039 0.976605 0.000000 Y 0.976605 -0.215039 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41162 0.12571 0.09751 Rotational constants (GHZ): 8.57684 2.61934 2.03173 Zero-point vibrational energy 246338.5 (Joules/Mol) 58.87631 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.46 112.86 223.66 346.53 560.57 (Kelvin) 679.82 849.46 986.65 1044.67 1183.13 1324.16 1359.78 1432.93 1492.11 1534.87 1707.26 1758.65 1976.95 2015.23 2058.94 2117.49 2126.01 2410.31 2593.87 4387.38 4470.07 4539.31 4554.21 4599.05 4729.05 Zero-point correction= 0.093825 (Hartree/Particle) Thermal correction to Energy= 0.100677 Thermal correction to Enthalpy= 0.101621 Thermal correction to Gibbs Free Energy= 0.062563 Sum of electronic and zero-point Energies= -306.475378 Sum of electronic and thermal Energies= -306.468526 Sum of electronic and thermal Enthalpies= -306.467582 Sum of electronic and thermal Free Energies= -306.506640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.176 22.576 82.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.357 Vibrational 61.398 16.615 16.578 Vibration 1 0.596 1.975 4.596 Vibration 2 0.600 1.964 3.929 Vibration 3 0.620 1.897 2.604 Vibration 4 0.658 1.778 1.797 Vibration 5 0.758 1.492 1.002 Vibration 6 0.829 1.311 0.731 Vibration 7 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.167066D-28 -28.777112 -66.261749 Total V=0 0.239621D+15 14.379525 33.110081 Vib (Bot) 0.414603D-41 -41.382368 -95.286423 Vib (Bot) 1 0.369414D+01 0.567513 1.306747 Vib (Bot) 2 0.262601D+01 0.419297 0.965466 Vib (Bot) 3 0.130232D+01 0.114718 0.264148 Vib (Bot) 4 0.813811D+00 -0.089477 -0.206027 Vib (Bot) 5 0.460922D+00 -0.336373 -0.774527 Vib (Bot) 6 0.356234D+00 -0.448264 -1.032166 Vib (Bot) 7 0.255405D+00 -0.592770 -1.364904 Vib (V=0) 0.594662D+02 1.774270 4.085408 Vib (V=0) 1 0.422782D+01 0.626116 1.441686 Vib (V=0) 2 0.317319D+01 0.501496 1.154737 Vib (V=0) 3 0.189500D+01 0.277610 0.639221 Vib (V=0) 4 0.145514D+01 0.162904 0.375101 Vib (V=0) 5 0.118004D+01 0.071895 0.165545 Vib (V=0) 6 0.111392D+01 0.046856 0.107889 Vib (V=0) 7 0.106146D+01 0.025902 0.059641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.128462D+06 5.108775 11.763390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015810 0.000000000 0.000042031 2 6 -0.000140934 -0.000000000 -0.000062972 3 8 0.000053683 0.000000000 0.000194571 4 6 0.000242991 -0.000000000 -0.000306385 5 6 -0.000143086 0.000000000 -0.000002408 6 1 -0.000008117 0.000000000 0.000030085 7 1 0.000017428 0.000000000 0.000026823 8 1 -0.000048991 0.000000000 0.000089928 9 8 0.000044053 -0.000000000 0.000006979 10 1 -0.000006676 -0.000000000 -0.000007972 11 1 0.000002729 -0.000007152 -0.000005340 12 1 0.000002729 0.000007152 -0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306385 RMS 0.000084118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184222 RMS 0.000059736 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 --- 0.00035 0.00276 0.01165 0.02828 0.03335 Eigenvalues --- 0.04360 0.04770 0.05543 0.05547 0.09693 Eigenvalues --- 0.10843 0.12391 0.12932 0.13359 0.13936 Eigenvalues --- 0.18536 0.20294 0.23863 0.29515 0.32945 Eigenvalues --- 0.33634 0.34315 0.34980 0.35974 0.36158 Eigenvalues --- 0.36860 0.38170 0.57276 0.65459 0.86841 Angle between quadratic step and forces= 34.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048540 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.16D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84416 -0.00002 0.00000 -0.00017 -0.00017 2.84399 R2 2.05382 0.00001 0.00000 0.00002 0.00002 2.05384 R3 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R4 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R5 2.58231 0.00012 0.00000 0.00051 0.00051 2.58282 R6 2.26795 -0.00003 0.00000 -0.00011 -0.00011 2.26785 R7 2.62003 -0.00015 0.00000 -0.00056 -0.00056 2.61947 R8 2.50458 0.00013 0.00000 0.00031 0.00031 2.50489 R9 2.04496 -0.00003 0.00000 -0.00010 -0.00010 2.04486 R10 2.04542 0.00002 0.00000 0.00008 0.00008 2.04550 R11 2.03396 -0.00002 0.00000 -0.00009 -0.00009 2.03387 A1 1.90748 0.00001 0.00000 0.00005 0.00005 1.90753 A2 1.91986 0.00001 0.00000 0.00006 0.00006 1.91991 A3 1.91986 0.00001 0.00000 0.00006 0.00006 1.91991 A4 1.92066 -0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.92066 -0.00000 0.00000 -0.00001 -0.00001 1.92065 A6 1.87521 -0.00001 0.00000 -0.00014 -0.00014 1.87507 A7 1.91344 0.00004 0.00000 0.00001 0.00001 1.91345 A8 2.19261 0.00001 0.00000 0.00010 0.00010 2.19271 A9 2.17714 -0.00005 0.00000 -0.00011 -0.00011 2.17703 A10 2.16432 -0.00014 0.00000 -0.00017 -0.00017 2.16416 A11 2.27000 -0.00017 0.00000 -0.00041 -0.00041 2.26959 A12 1.87915 0.00018 0.00000 0.00105 0.00105 1.88020 A13 2.13403 -0.00001 0.00000 -0.00063 -0.00063 2.13340 A14 2.04096 0.00001 0.00000 0.00001 0.00001 2.04097 A15 2.16318 0.00002 0.00000 0.00032 0.00032 2.16350 A16 2.07905 -0.00003 0.00000 -0.00033 -0.00033 2.07872 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 -1.03113 0.00000 0.00000 0.00005 0.00005 -1.03107 D4 2.11047 0.00000 0.00000 0.00005 0.00005 2.11052 D5 1.03113 -0.00000 0.00000 -0.00005 -0.00005 1.03107 D6 -2.11047 -0.00000 0.00000 -0.00005 -0.00005 -2.11052 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.604519D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3665 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3865 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.3254 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0821 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0763 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.2904 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.9996 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9996 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0457 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0457 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.4417 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.632 -DE/DX = 0.0 ! ! A8 A(1,2,9) 125.6272 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.7408 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 124.0067 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 130.0614 -DE/DX = -0.0002 ! ! A12 A(3,4,8) 107.6674 -DE/DX = 0.0002 ! ! A13 A(5,4,8) 122.2711 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.9383 -DE/DX = 0.0 ! ! A15 A(4,5,7) 123.9409 -DE/DX = 0.0 ! ! A16 A(6,5,7) 119.1208 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -59.0792 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 120.9208 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.0792 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -120.9208 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 180.0 -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 0.765914D+00 0.194676D+01 0.649369D+01 x 0.664198D+00 0.168822D+01 0.563130D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.381399D+00 -0.969420D+00 -0.323364D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.564108D+02 0.835921D+01 0.930088D+01 aniso 0.291963D+02 0.432645D+01 0.481382D+01 xx 0.559383D+02 0.828920D+01 0.922298D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.397989D+02 0.589758D+01 0.656195D+01 zx -0.338765D+00 -0.501998D-01 -0.558548D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.734951D+02 0.108909D+02 0.121177D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10231100 0.00000000 0.17123233 6 2.21241793 -0.00000000 -1.48141693 8 4.33179568 -0.00000000 -0.00609367 6 6.77531563 -0.00000000 -0.95147547 6 7.58701853 -0.00000000 -3.32087635 1 9.61239244 -0.00000000 -3.60653232 1 6.35873605 -0.00000000 -4.94208580 1 8.05721097 -0.00000000 0.64182359 8 2.21643276 -0.00000000 -3.74936657 1 -1.78091082 0.00000000 -1.01218284 1 -0.09771498 -1.66294694 1.39184802 1 -0.09771498 1.66294694 1.39184802 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.765914D+00 0.194676D+01 0.649369D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.765914D+00 0.194676D+01 0.649369D+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 0.564108D+02 0.835921D+01 0.930088D+01 aniso 0.291963D+02 0.432645D+01 0.481382D+01 xx 0.688490D+02 0.102024D+02 0.113517D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.397989D+02 0.589758D+01 0.656195D+01 zx -0.775240D+01 -0.114879D+01 -0.127820D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.605845D+02 0.897769D+01 0.998903D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H6O2 syn syn vinyl acetate\\0,1\C,0.0516184024,0.,-0.09 20724138\C,-0.0968236357,0.,1.4056515777\O,1.1386853242,0.,1.989469371 9\C,1.3487467713,0.,3.3599219161\C,0.4753210484,0.,4.3567792852\H,0.87 79444154,0.,5.3614984528\H,-0.5923205503,0.,4.2203284564\H,2.417707925 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WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 9 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 09:02:46 2025.