Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262102/Gau-1104001.inp" -scrdir="/scratch/webmo-1704971/262102/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1104002. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 anti 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 0. D2 -180. 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) 0.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 0.0 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 2.319468 0.000000 1.056552 5 6 0 3.575057 0.000000 1.471561 6 1 0 4.375457 0.000000 0.745635 7 1 0 3.828910 0.000000 2.523574 8 1 0 2.002656 0.000000 0.023136 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 2.548771 2.361846 1.383650 0.000000 5 C 3.866073 3.575186 2.344627 1.322397 0.000000 6 H 4.438535 4.440343 3.326016 2.079365 1.080559 7 H 4.585736 3.962860 2.601946 2.104891 1.082208 8 H 2.002790 2.489484 2.080235 1.080888 2.137844 9 O 2.413233 1.200850 2.267551 3.485876 4.604766 10 H 1.086766 2.126974 3.286467 3.632591 4.951736 11 H 1.091678 2.136179 2.618253 2.453374 3.667331 12 H 1.091678 2.136179 2.618253 2.453374 3.667331 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 5.542477 4.809342 3.690320 0.000000 10 H 5.512599 5.646578 3.051782 2.572101 0.000000 11 H 4.100908 4.477125 1.761113 3.111765 1.785518 12 H 4.100908 4.477125 1.761113 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 0.551699 -1.575816 -0.000000 2 6 0 1.053271 -0.160087 -0.000000 3 8 0 0.000000 0.715741 0.000000 4 6 0 -1.281781 0.194661 0.000000 5 6 0 -2.326698 1.005145 0.000000 6 1 0 -3.323569 0.588184 0.000000 7 1 0 -2.214661 2.081537 0.000000 8 1 0 -1.328262 -0.885227 -0.000000 9 8 0 2.204075 0.182975 -0.000000 10 1 0 1.396757 -2.259143 -0.000000 11 1 0 -0.070908 -1.749250 0.879797 12 1 0 -0.070908 -1.749250 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1497396 2.3533062 1.8937514 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 228.6018302784 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= 1.23D-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) = -306.550069838 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0035 ********************************************************************** 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 -- -19.19491 -19.12962 -10.32176 -10.24749 -10.19821 Alpha occ. eigenvalues -- -10.18133 -1.12908 -1.05183 -0.79645 -0.77798 Alpha occ. eigenvalues -- -0.65221 -0.58677 -0.53257 -0.50070 -0.49510 Alpha occ. eigenvalues -- -0.45225 -0.44588 -0.42368 -0.40416 -0.37695 Alpha occ. eigenvalues -- -0.37389 -0.29650 -0.27001 Alpha virt. eigenvalues -- -0.03523 -0.00859 0.00864 0.02036 0.02539 Alpha virt. eigenvalues -- 0.03953 0.04381 0.05076 0.07395 0.07503 Alpha virt. eigenvalues -- 0.07988 0.08803 0.09003 0.11651 0.12233 Alpha virt. eigenvalues -- 0.13105 0.13854 0.15381 0.17989 0.18181 Alpha virt. eigenvalues -- 0.19176 0.19655 0.20788 0.21272 0.23557 Alpha virt. eigenvalues -- 0.24088 0.24251 0.28102 0.28113 0.29039 Alpha virt. eigenvalues -- 0.29685 0.30377 0.32939 0.35276 0.36033 Alpha virt. eigenvalues -- 0.38549 0.39261 0.43552 0.44995 0.47368 Alpha virt. eigenvalues -- 0.48162 0.49978 0.53618 0.54551 0.56032 Alpha virt. eigenvalues -- 0.57996 0.59229 0.59468 0.63280 0.63524 Alpha virt. eigenvalues -- 0.65107 0.66550 0.66728 0.68560 0.71086 Alpha virt. eigenvalues -- 0.73190 0.74484 0.75171 0.77477 0.81331 Alpha virt. eigenvalues -- 0.81443 0.84420 0.87454 0.89216 0.97192 Alpha virt. eigenvalues -- 0.99660 1.01505 1.01895 1.03558 1.09328 Alpha virt. eigenvalues -- 1.09513 1.10935 1.11126 1.14283 1.16148 Alpha virt. eigenvalues -- 1.17344 1.17834 1.22214 1.25507 1.33215 Alpha virt. eigenvalues -- 1.35883 1.39074 1.41429 1.42560 1.53623 Alpha virt. eigenvalues -- 1.56256 1.61971 1.66014 1.66046 1.68550 Alpha virt. eigenvalues -- 1.69787 1.71178 1.73980 1.82057 1.83213 Alpha virt. eigenvalues -- 1.92635 1.93483 1.97035 2.02406 2.10140 Alpha virt. eigenvalues -- 2.15249 2.16545 2.16607 2.21995 2.28618 Alpha virt. eigenvalues -- 2.31064 2.32275 2.35209 2.36449 2.40619 Alpha virt. eigenvalues -- 2.47258 2.55465 2.56544 2.64499 2.65054 Alpha virt. eigenvalues -- 2.67679 2.71841 2.75971 2.79054 2.83705 Alpha virt. eigenvalues -- 2.84675 2.88951 2.93785 3.03554 3.08963 Alpha virt. eigenvalues -- 3.14365 3.15150 3.16032 3.23225 3.26900 Alpha virt. eigenvalues -- 3.28255 3.30826 3.34241 3.35520 3.37304 Alpha virt. eigenvalues -- 3.40205 3.46118 3.46898 3.51577 3.60115 Alpha virt. eigenvalues -- 3.64123 3.66799 3.67517 3.69193 3.76959 Alpha virt. eigenvalues -- 3.83441 3.97332 4.03667 4.17584 4.18437 Alpha virt. eigenvalues -- 4.25922 4.36869 4.82450 4.97408 5.04872 Alpha virt. eigenvalues -- 5.21810 5.39024 5.82448 6.13942 6.76943 Alpha virt. eigenvalues -- 6.83907 6.86181 6.99303 7.03510 7.09151 Alpha virt. eigenvalues -- 7.18024 7.22026 7.43496 7.51719 23.85208 Alpha virt. eigenvalues -- 23.98532 24.07089 24.13018 49.98379 50.02276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038629 0.215867 -0.001974 -0.063165 -0.017633 0.001689 2 C 0.215867 4.822452 0.129910 -0.050757 0.046338 0.001271 3 O -0.001974 0.129910 8.270557 0.227541 -0.166092 0.007494 4 C -0.063165 -0.050757 0.227541 4.764782 0.485973 -0.000928 5 C -0.017633 0.046338 -0.166092 0.485973 5.309650 0.362100 6 H 0.001689 0.001271 0.007494 -0.000928 0.362100 0.569868 7 H -0.001642 0.000071 -0.001758 -0.062200 0.438798 -0.034182 8 H -0.000659 -0.020669 -0.055920 0.406376 -0.028110 -0.007282 9 O -0.026510 0.361004 0.003619 -0.001353 -0.005115 0.000001 10 H 0.400883 -0.034232 0.005728 0.004365 0.000100 -0.000009 11 H 0.428152 -0.050373 0.002021 -0.016040 0.007642 0.000012 12 H 0.428152 -0.050373 0.002021 -0.016040 0.007642 0.000012 7 8 9 10 11 12 1 C -0.001642 -0.000659 -0.026510 0.400883 0.428152 0.428152 2 C 0.000071 -0.020669 0.361004 -0.034232 -0.050373 -0.050373 3 O -0.001758 -0.055920 0.003619 0.005728 0.002021 0.002021 4 C -0.062200 0.406376 -0.001353 0.004365 -0.016040 -0.016040 5 C 0.438798 -0.028110 -0.005115 0.000100 0.007642 0.007642 6 H -0.034182 -0.007282 0.000001 -0.000009 0.000012 0.000012 7 H 0.542186 0.006466 0.000094 0.000010 -0.000082 -0.000082 8 H 0.006466 0.599379 0.002214 0.000849 -0.006700 -0.006700 9 O 0.000094 0.002214 8.100254 0.001959 0.001006 0.001006 10 H 0.000010 0.000849 0.001959 0.518495 -0.021101 -0.021101 11 H -0.000082 -0.006700 0.001006 -0.021101 0.551192 -0.038921 12 H -0.000082 -0.006700 0.001006 -0.021101 -0.038921 0.551192 Mulliken charges: 1 1 C -0.401788 2 C 0.629491 3 O -0.423148 4 C 0.321446 5 C -0.441292 6 H 0.099953 7 H 0.112320 8 H 0.110757 9 O -0.438179 10 H 0.144055 11 H 0.143192 12 H 0.143192 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028652 2 C 0.629491 3 O -0.423148 4 C 0.432203 5 C -0.229019 9 O -0.438179 Electronic spatial extent (au): = 630.1076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2266 Y= -2.4451 Z= -0.0000 Tot= 4.0484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8673 YY= -33.5881 ZZ= -36.7134 XY= -2.2932 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8110 YY= 3.4682 ZZ= 0.3429 XY= -2.2932 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9761 YYY= 1.0709 ZZZ= -0.0000 XYY= -0.0217 XXY= -1.0056 XXZ= -0.0000 XZZ= 6.6205 YZZ= -1.4727 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.4387 YYYY= -226.1555 ZZZZ= -45.1274 XXXY= 57.6077 XXXZ= -0.0000 YYYX= 55.3867 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -122.8509 XXZZ= -108.0782 YYZZ= -47.6982 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 26.4511 N-N= 2.286018302784D+02 E-N=-1.174166064182D+03 KE= 3.054703062753D+02 Symmetry A' KE= 2.929380086985D+02 Symmetry A" KE= 1.253229757680D+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 -0.025636949 0.000000000 -0.009541426 2 6 0.000502568 0.000000000 -0.013113698 3 8 -0.003720719 -0.000000000 0.012252406 4 6 0.009047584 0.000000000 0.007844375 5 6 0.001220781 0.000000000 -0.000128615 6 1 0.000046772 -0.000000000 -0.000072646 7 1 -0.000264298 -0.000000000 -0.000212669 8 1 0.017580475 -0.000000000 0.008418475 9 8 0.016127335 -0.000000000 0.000491380 10 1 -0.000525334 0.000000000 -0.000063337 11 1 -0.007189106 0.000856300 -0.002937122 12 1 -0.007189106 -0.000856300 -0.002937122 ------------------------------------------------------------------- Cartesian Forces: Max 0.025636949 RMS 0.007438906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106879995 RMS 0.025985352 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=-8.22604650D-02 EMin= 7.40108185D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.28169510 RMS(Int)= 0.01684449 Iteration 2 RMS(Cart)= 0.04926264 RMS(Int)= 0.00056597 Iteration 3 RMS(Cart)= 0.00128071 RMS(Int)= 0.00009705 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009705 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83828 0.01548 0.00000 0.02316 0.02316 2.86144 R2 2.05369 0.00052 0.00000 0.00072 0.00072 2.05441 R3 2.06297 -0.00179 0.00000 -0.00253 -0.00253 2.06044 R4 2.06297 -0.00179 0.00000 -0.00253 -0.00253 2.06044 R5 2.58862 0.03215 0.00000 0.03281 0.03281 2.62142 R6 2.26928 -0.01274 0.00000 -0.00684 -0.00684 2.26244 R7 2.61472 0.01012 0.00000 0.01080 0.01080 2.62551 R8 2.49897 0.00082 0.00000 0.00071 0.00071 2.49968 R9 2.04258 -0.01320 0.00000 -0.01809 -0.01809 2.02450 R10 2.04196 0.00008 0.00000 0.00011 0.00011 2.04208 R11 2.04508 -0.00027 0.00000 -0.00037 -0.00037 2.04471 A1 1.91028 -0.00458 0.00000 -0.01521 -0.01516 1.89512 A2 1.91793 0.00612 0.00000 0.01712 0.01693 1.93486 A3 1.91793 0.00612 0.00000 0.01712 0.01693 1.93486 A4 1.92153 -0.00423 0.00000 -0.01424 -0.01419 1.90733 A5 1.92153 -0.00423 0.00000 -0.01424 -0.01419 1.90733 A6 1.87443 0.00099 0.00000 0.01008 0.00966 1.88409 A7 1.92398 0.09500 0.00000 0.17279 0.17279 2.09677 A8 2.20100 -0.03626 0.00000 -0.06596 -0.06596 2.13504 A9 2.15820 -0.05873 0.00000 -0.10683 -0.10683 2.05138 A10 2.06180 0.10688 0.00000 0.19440 0.19440 2.25620 A11 2.09576 -0.00884 0.00000 -0.01767 -0.01767 2.07808 A12 1.99993 0.01907 0.00000 0.04537 0.04537 2.04531 A13 2.18749 -0.01023 0.00000 -0.02770 -0.02770 2.15979 A14 2.08572 0.00011 0.00000 0.00028 0.00028 2.08600 A15 2.12680 -0.00027 0.00000 -0.00067 -0.00067 2.12613 A16 2.07066 0.00016 0.00000 0.00039 0.00039 2.07105 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 -0.00429 0.00000 -0.01646 -0.01664 -1.04613 D4 2.11211 -0.00429 0.00000 -0.01646 -0.01664 2.09546 D5 1.02948 0.00429 0.00000 0.01646 0.01664 1.04613 D6 -2.11211 0.00429 0.00000 0.01646 0.01664 -2.09546 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.106880 0.000450 NO RMS Force 0.025985 0.000300 NO Maximum Displacement 0.803029 0.001800 NO RMS Displacement 0.322864 0.001200 NO Predicted change in Energy=-3.843883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276476 0.000000 -0.082894 2 6 0 0.065597 0.000000 1.392169 3 8 0 1.391615 -0.000000 1.799590 4 6 0 2.548176 -0.000000 1.029724 5 6 0 3.723779 -0.000000 1.636102 6 1 0 4.628043 -0.000000 1.044457 7 1 0 3.809302 -0.000000 2.714729 8 1 0 2.427601 -0.000000 -0.034786 9 8 0 -0.775264 0.000000 2.244413 10 1 0 -1.358569 0.000000 -0.187585 11 1 0 0.133004 0.881826 -0.576399 12 1 0 0.133004 -0.881826 -0.576399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514207 0.000000 3 O 2.515209 1.387198 0.000000 4 C 3.035882 2.508898 1.389362 0.000000 5 C 4.353962 3.666306 2.337887 1.322776 0.000000 6 H 5.032418 4.575677 3.323356 2.079919 1.080620 7 H 4.951795 3.970453 2.585090 2.104681 1.082012 8 H 2.704505 2.759577 2.106704 1.071317 2.114697 9 O 2.380157 1.197233 2.212065 3.538464 4.539981 10 H 1.087146 2.126939 3.392990 4.092005 5.399639 11 H 1.090339 2.158106 2.829673 3.031552 4.308880 12 H 1.090339 2.158106 2.829673 3.031552 4.308880 6 7 8 9 10 6 H 0.000000 7 H 1.860147 0.000000 8 H 2.450859 3.077163 0.000000 9 O 5.534946 4.608627 3.931042 0.000000 10 H 6.112075 5.927084 3.789252 2.500971 0.000000 11 H 4.859030 5.012416 2.517169 3.091852 1.775834 12 H 4.859030 5.012416 2.517169 3.091852 1.775834 11 12 11 H 0.000000 12 H 1.763653 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 0.582751 -1.850253 0.000000 2 6 0 0.976994 -0.388269 0.000000 3 8 0 0.000000 0.596516 0.000000 4 6 0 -1.382962 0.463306 0.000000 5 6 0 -2.133471 1.552558 0.000000 6 1 0 -3.209899 1.457471 0.000000 7 1 0 -1.700038 2.543965 0.000000 8 1 0 -1.778828 -0.532189 0.000000 9 8 0 2.120454 -0.033493 0.000000 10 1 0 1.487481 -2.453039 0.000000 11 1 0 -0.011111 -2.092221 0.881826 12 1 0 -0.011111 -2.092221 -0.881826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7707778 2.1712382 1.7593901 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 223.6110277223 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= 2.30D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997461 -0.000000 0.000000 0.071221 Ang= 8.17 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) = -306.561352717 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007704612 0.000000000 0.001887799 2 6 0.003513917 -0.000000000 -0.003492409 3 8 -0.003431840 0.000000000 0.001100662 4 6 -0.012791653 0.000000000 0.009058509 5 6 0.001334158 0.000000000 -0.001305727 6 1 -0.000015369 -0.000000000 -0.000211831 7 1 -0.000709859 -0.000000000 -0.000294454 8 1 -0.002318043 -0.000000000 -0.008332246 9 8 0.003936395 -0.000000000 0.001886892 10 1 0.000752361 -0.000000000 0.001621542 11 1 0.001012661 0.001015199 -0.000959368 12 1 0.001012661 -0.001015199 -0.000959368 ------------------------------------------------------------------- Cartesian Forces: Max 0.012791653 RMS 0.003548339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029935512 RMS 0.006585969 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= -1.13D-02 DEPred=-3.84D-02 R= 2.94D-01 Trust test= 2.94D-01 RLast= 3.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01054 0.01908 0.02091 0.02748 Eigenvalues --- 0.03115 0.03115 0.07342 0.07498 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16113 Eigenvalues --- 0.22015 0.24788 0.25000 0.32080 0.34602 Eigenvalues --- 0.34619 0.35186 0.35623 0.35729 0.35927 Eigenvalues --- 0.46190 0.49216 0.61335 0.72750 1.04450 RFO step: Lambda=-5.32282955D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of -0.35654. Iteration 1 RMS(Cart)= 0.11135805 RMS(Int)= 0.00242008 Iteration 2 RMS(Cart)= 0.00564747 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00001610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001610 ClnCor: largest displacement from symmetrization is 1.65D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86144 -0.00392 -0.00826 0.00088 -0.00738 2.85406 R2 2.05441 -0.00091 -0.00026 -0.00137 -0.00162 2.05278 R3 2.06044 0.00164 0.00090 0.00204 0.00295 2.06339 R4 2.06044 0.00164 0.00090 0.00204 0.00295 2.06339 R5 2.62142 -0.01714 -0.01170 -0.00651 -0.01821 2.60322 R6 2.26244 -0.00142 0.00244 -0.00452 -0.00209 2.26036 R7 2.62551 -0.01147 -0.00385 -0.01034 -0.01419 2.61133 R8 2.49968 -0.00029 -0.00025 0.00004 -0.00021 2.49947 R9 2.02450 0.00854 0.00645 0.00807 0.01452 2.03901 R10 2.04208 0.00010 -0.00004 0.00023 0.00019 2.04226 R11 2.04471 -0.00035 0.00013 -0.00078 -0.00064 2.04406 A1 1.89512 -0.00224 0.00541 -0.00561 -0.00022 1.89490 A2 1.93486 0.00048 -0.00604 0.00164 -0.00437 1.93049 A3 1.93486 0.00048 -0.00604 0.00164 -0.00437 1.93049 A4 1.90733 0.00090 0.00506 0.00696 0.01200 1.91934 A5 1.90733 0.00090 0.00506 0.00696 0.01200 1.91934 A6 1.88409 -0.00045 -0.00345 -0.01128 -0.01466 1.86944 A7 2.09677 -0.01384 -0.06161 0.01808 -0.04353 2.05324 A8 2.13504 0.01159 0.02352 0.00929 0.03281 2.16785 A9 2.05138 0.00225 0.03809 -0.02737 0.01072 2.06209 A10 2.25620 -0.02994 -0.06931 -0.01655 -0.08586 2.17033 A11 2.07808 0.00339 0.00630 0.00511 0.01141 2.08950 A12 2.04531 -0.00308 -0.01618 -0.00277 -0.01895 2.02636 A13 2.15979 -0.00031 0.00988 -0.00234 0.00753 2.16733 A14 2.08600 0.00021 -0.00010 0.00090 0.00080 2.08680 A15 2.12613 -0.00081 0.00024 -0.00333 -0.00309 2.12304 A16 2.07105 0.00059 -0.00014 0.00243 0.00229 2.07335 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 -1.04613 -0.00003 0.00593 0.00600 0.01197 -1.03416 D4 2.09546 -0.00003 0.00593 0.00600 0.01197 2.10744 D5 1.04613 0.00003 -0.00593 -0.00600 -0.01197 1.03416 D6 -2.09546 0.00003 -0.00593 -0.00600 -0.01197 -2.10744 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.029936 0.000450 NO RMS Force 0.006586 0.000300 NO Maximum Displacement 0.315159 0.001800 NO RMS Displacement 0.115684 0.001200 NO Predicted change in Energy=-2.594320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179843 -0.000000 -0.062985 2 6 0 0.048363 -0.000000 1.429978 3 8 0 1.351255 -0.000000 1.877365 4 6 0 2.459228 -0.000000 1.051580 5 6 0 3.671424 -0.000000 1.580749 6 1 0 4.536202 -0.000000 0.932587 7 1 0 3.823047 -0.000000 2.651741 8 1 0 2.260826 -0.000000 -0.009021 9 8 0 -0.827860 -0.000000 2.244199 10 1 0 -1.250021 -0.000000 -0.249359 11 1 0 0.278595 0.878358 -0.521857 12 1 0 0.278595 -0.878358 -0.521857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510303 0.000000 3 O 2.471683 1.377564 0.000000 4 C 2.864777 2.440380 1.381856 0.000000 5 C 4.187376 3.626196 2.339052 1.322663 0.000000 6 H 4.819984 4.515318 3.322122 2.080380 1.080720 7 H 4.836617 3.967485 2.590254 2.102503 1.081672 8 H 2.441265 2.639263 2.094223 1.078999 2.125361 9 O 2.396461 1.196129 2.209777 3.496755 4.547937 10 H 1.086286 2.122728 3.359999 3.930773 5.250707 11 H 1.091898 2.152714 2.770988 2.828847 4.087022 12 H 1.091898 2.152714 2.770988 2.828847 4.087022 6 7 8 9 10 6 H 0.000000 7 H 1.861204 0.000000 8 H 2.462512 3.085481 0.000000 9 O 5.522092 4.668729 3.823217 0.000000 10 H 5.905707 5.844006 3.519064 2.529042 0.000000 11 H 4.584118 4.838013 2.227948 3.105933 1.783938 12 H 4.584118 4.838013 2.227948 3.105933 1.783938 11 12 11 H 0.000000 12 H 1.756716 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 0.611066 -1.750065 -0.000000 2 6 0 1.008889 -0.293099 -0.000000 3 8 0 -0.000000 0.644890 0.000000 4 6 0 -1.347864 0.340280 0.000000 5 6 0 -2.240659 1.316167 0.000000 6 1 0 -3.294148 1.075098 0.000000 7 1 0 -1.944234 2.356430 0.000000 8 1 0 -1.597321 -0.709487 -0.000000 9 8 0 2.140282 0.095069 -0.000000 10 1 0 1.513309 -2.355025 -0.000000 11 1 0 0.005772 -1.983194 0.878358 12 1 0 0.005772 -1.983194 -0.878358 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7473301 2.2556910 1.8132710 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 225.5519474385 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= 1.86D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999379 -0.000000 -0.000000 -0.035243 Ang= -4.04 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) = -306.563768754 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.002651609 -0.000000000 0.000976292 2 6 0.003931650 -0.000000000 -0.003413154 3 8 -0.001480999 -0.000000000 0.001313158 4 6 -0.005873711 -0.000000000 0.004016761 5 6 0.001354603 -0.000000000 -0.001715204 6 1 -0.000052664 0.000000000 0.000070974 7 1 -0.000334344 -0.000000000 -0.000001348 8 1 0.001759106 -0.000000000 -0.001476913 9 8 0.000667555 -0.000000000 0.000958580 10 1 0.000310134 0.000000000 0.000230990 11 1 -0.001466470 0.000899257 -0.000480068 12 1 -0.001466470 -0.000899257 -0.000480068 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873711 RMS 0.001729722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660274 RMS 0.001354021 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= -2.42D-03 DEPred=-2.59D-04 R= 9.31D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4148D-01 Trust test= 9.31D+00 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01046 0.01908 0.02091 0.02756 Eigenvalues --- 0.03115 0.03115 0.07370 0.07479 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16151 Eigenvalues --- 0.21763 0.24294 0.25371 0.31370 0.33048 Eigenvalues --- 0.34619 0.34653 0.35187 0.35729 0.35926 Eigenvalues --- 0.37003 0.48642 0.53643 0.61352 1.04408 RFO step: Lambda=-3.53216044D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.01382. Iteration 1 RMS(Cart)= 0.01025497 RMS(Int)= 0.00009712 Iteration 2 RMS(Cart)= 0.00010112 RMS(Int)= 0.00004550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004550 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85406 -0.00025 -0.00010 -0.00074 -0.00084 2.85322 R2 2.05278 -0.00035 -0.00002 -0.00097 -0.00100 2.05179 R3 2.06339 0.00031 0.00004 0.00086 0.00090 2.06429 R4 2.06339 0.00031 0.00004 0.00086 0.00090 2.06429 R5 2.60322 -0.00366 -0.00025 -0.00699 -0.00725 2.59597 R6 2.26036 0.00016 -0.00003 0.00019 0.00016 2.26052 R7 2.61133 -0.00306 -0.00020 -0.00618 -0.00637 2.60496 R8 2.49947 0.00023 -0.00000 0.00039 0.00039 2.49986 R9 2.03901 0.00113 0.00020 0.00295 0.00315 2.04216 R10 2.04226 -0.00008 0.00000 -0.00025 -0.00025 2.04202 R11 2.04406 -0.00005 -0.00001 -0.00012 -0.00013 2.04393 A1 1.89490 -0.00120 -0.00000 -0.01233 -0.01233 1.88257 A2 1.93049 0.00115 -0.00006 0.00973 0.00957 1.94006 A3 1.93049 0.00115 -0.00006 0.00973 0.00957 1.94006 A4 1.91934 -0.00081 0.00017 -0.01008 -0.00991 1.90942 A5 1.91934 -0.00081 0.00017 -0.01008 -0.00991 1.90942 A6 1.86944 0.00052 -0.00020 0.01314 0.01274 1.88218 A7 2.05324 0.00338 -0.00060 0.01349 0.01289 2.06613 A8 2.16785 -0.00038 0.00045 -0.00186 -0.00140 2.16645 A9 2.06209 -0.00300 0.00015 -0.01163 -0.01148 2.05061 A10 2.17033 -0.00297 -0.00119 -0.01174 -0.01293 2.15741 A11 2.08950 0.00131 0.00016 0.00605 0.00620 2.09570 A12 2.02636 0.00138 -0.00026 0.00984 0.00958 2.03594 A13 2.16733 -0.00270 0.00010 -0.01589 -0.01579 2.15154 A14 2.08680 0.00026 0.00001 0.00164 0.00165 2.08845 A15 2.12304 -0.00047 -0.00004 -0.00291 -0.00295 2.12009 A16 2.07335 0.00021 0.00003 0.00126 0.00129 2.07464 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 -1.03416 -0.00105 0.00017 -0.01431 -0.01422 -1.04838 D4 2.10744 -0.00105 0.00017 -0.01431 -0.01422 2.09321 D5 1.03416 0.00105 -0.00017 0.01431 0.01422 1.04838 D6 -2.10744 0.00105 -0.00017 0.01431 0.01422 -2.09321 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.003660 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.022517 0.001800 NO RMS Displacement 0.010226 0.001200 NO Predicted change in Energy=-1.771024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173838 -0.000000 -0.066736 2 6 0 0.055943 0.000000 1.425534 3 8 0 1.349860 0.000000 1.886958 4 6 0 2.454188 -0.000000 1.061927 5 6 0 3.670427 -0.000000 1.582257 6 1 0 4.531397 -0.000000 0.929261 7 1 0 3.826749 -0.000000 2.652504 8 1 0 2.264451 -0.000000 -0.001951 9 8 0 -0.820592 0.000000 2.239548 10 1 0 -1.245903 -0.000000 -0.238638 11 1 0 0.268564 0.882857 -0.533772 12 1 0 0.268564 -0.882857 -0.533772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509857 0.000000 3 O 2.477615 1.373730 0.000000 4 C 2.860140 2.425652 1.378484 0.000000 5 C 4.183007 3.617880 2.340486 1.322868 0.000000 6 H 4.809495 4.502885 3.322554 2.081441 1.080590 7 H 4.837247 3.965405 2.592497 2.100919 1.081603 8 H 2.439149 2.629681 2.098679 1.080665 2.118132 9 O 2.395252 1.196216 2.198905 3.480083 4.538864 10 H 1.085760 2.112882 3.355017 3.922007 5.242705 11 H 1.092373 2.159520 2.794382 2.846514 4.102400 12 H 1.092373 2.159520 2.794382 2.846514 4.102400 6 7 8 9 10 6 H 0.000000 7 H 1.861745 0.000000 8 H 2.450755 3.080082 0.000000 9 O 5.510049 4.665653 3.813372 0.000000 10 H 5.894165 5.838707 3.518324 2.514417 0.000000 11 H 4.592564 4.857208 2.246294 3.107571 1.777681 12 H 4.592564 4.857208 2.246294 3.107571 1.777681 11 12 11 H 0.000000 12 H 1.765715 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 0.622000 -1.746894 0.000000 2 6 0 1.004059 -0.286175 0.000000 3 8 0 0.000000 0.651374 0.000000 4 6 0 -1.341225 0.333045 -0.000000 5 6 0 -2.250595 1.293787 -0.000000 6 1 0 -3.300142 1.036636 -0.000000 7 1 0 -1.968808 2.338038 -0.000000 8 1 0 -1.589818 -0.718639 -0.000000 9 8 0 2.131866 0.112552 0.000000 10 1 0 1.537507 -2.330608 0.000000 11 1 0 0.030451 -1.999703 0.882857 12 1 0 0.030451 -1.999703 -0.882857 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7312695 2.2656101 1.8191883 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 225.7901658896 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= 1.82D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000000 0.000000 -0.004170 Ang= -0.48 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) = -306.563972942 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000951734 -0.000000000 0.000237756 2 6 0.002397800 0.000000000 -0.000519753 3 8 0.000557430 0.000000000 -0.000966214 4 6 -0.002039717 0.000000000 0.001308602 5 6 0.000739544 -0.000000000 -0.000481705 6 1 -0.000097266 -0.000000000 0.000045377 7 1 0.000053571 0.000000000 0.000135187 8 1 0.000428152 0.000000000 -0.000249355 9 8 -0.001829682 -0.000000000 0.000398424 10 1 -0.000377327 -0.000000000 0.000033934 11 1 -0.000392119 0.000011340 0.000028873 12 1 -0.000392119 -0.000011340 0.000028873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397800 RMS 0.000728691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611845 RMS 0.000468689 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= -2.04D-04 DEPred=-1.77D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 5.7431D-01 1.4909D-01 Trust test= 1.15D+00 RLast= 4.97D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01044 0.01908 0.02091 0.02748 Eigenvalues --- 0.03115 0.03115 0.06330 0.07558 0.14872 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16148 Eigenvalues --- 0.20546 0.23523 0.29346 0.31441 0.33135 Eigenvalues --- 0.34619 0.34740 0.35399 0.35752 0.35923 Eigenvalues --- 0.37173 0.47531 0.53338 0.61543 1.05545 RFO step: Lambda=-2.79247360D-05 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.18271. Iteration 1 RMS(Cart)= 0.00410811 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 ClnCor: largest displacement from symmetrization is 9.39D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85322 -0.00029 -0.00015 -0.00106 -0.00121 2.85200 R2 2.05179 0.00037 -0.00018 0.00132 0.00114 2.05292 R3 2.06429 -0.00016 0.00016 -0.00060 -0.00044 2.06385 R4 2.06429 -0.00016 0.00016 -0.00060 -0.00044 2.06385 R5 2.59597 -0.00041 -0.00132 -0.00044 -0.00176 2.59421 R6 2.26052 0.00161 0.00003 0.00177 0.00180 2.26232 R7 2.60496 -0.00119 -0.00116 -0.00238 -0.00354 2.60142 R8 2.49986 0.00052 0.00007 0.00094 0.00101 2.50087 R9 2.04216 0.00017 0.00058 0.00045 0.00102 2.04318 R10 2.04202 -0.00010 -0.00004 -0.00031 -0.00035 2.04167 R11 2.04393 0.00014 -0.00002 0.00047 0.00044 2.04438 A1 1.88257 -0.00032 -0.00225 -0.00246 -0.00471 1.87786 A2 1.94006 0.00021 0.00175 0.00118 0.00290 1.94296 A3 1.94006 0.00021 0.00175 0.00118 0.00290 1.94296 A4 1.90942 -0.00012 -0.00181 -0.00101 -0.00282 1.90660 A5 1.90942 -0.00012 -0.00181 -0.00101 -0.00282 1.90660 A6 1.88218 0.00014 0.00233 0.00206 0.00433 1.88651 A7 2.06613 0.00033 0.00235 -0.00012 0.00224 2.06837 A8 2.16645 -0.00124 -0.00026 -0.00528 -0.00554 2.16091 A9 2.05061 0.00091 -0.00210 0.00540 0.00330 2.05391 A10 2.15741 -0.00039 -0.00236 -0.00093 -0.00329 2.15412 A11 2.09570 0.00068 0.00113 0.00292 0.00405 2.09975 A12 2.03594 0.00014 0.00175 0.00053 0.00229 2.03823 A13 2.15154 -0.00081 -0.00288 -0.00345 -0.00634 2.14520 A14 2.08845 -0.00005 0.00030 -0.00059 -0.00029 2.08817 A15 2.12009 0.00006 -0.00054 0.00076 0.00022 2.12031 A16 2.07464 -0.00001 0.00024 -0.00017 0.00007 2.07471 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 -1.04838 -0.00023 -0.00260 -0.00210 -0.00472 -1.05310 D4 2.09321 -0.00023 -0.00260 -0.00210 -0.00472 2.08849 D5 1.04838 0.00023 0.00260 0.00210 0.00472 1.05310 D6 -2.09321 0.00023 0.00260 0.00210 0.00472 -2.08849 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.001612 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.010803 0.001800 NO RMS Displacement 0.004109 0.001200 NO Predicted change in Energy=-1.906032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170492 0.000000 -0.066913 2 6 0 0.057634 0.000000 1.424961 3 8 0 1.349155 -0.000000 1.890311 4 6 0 2.451975 -0.000000 1.066392 5 6 0 3.670809 -0.000000 1.581988 6 1 0 4.528784 -0.000000 0.925366 7 1 0 3.831747 -0.000000 2.651787 8 1 0 2.264568 -0.000000 0.001553 9 8 0 -0.824939 0.000000 2.233831 10 1 0 -1.243775 0.000000 -0.234972 11 1 0 0.267173 0.884060 -0.535590 12 1 0 0.267173 -0.884060 -0.535590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509215 0.000000 3 O 2.477913 1.372799 0.000000 4 C 2.856872 2.421042 1.376610 0.000000 5 C 4.180248 3.616586 2.342038 1.323403 0.000000 6 H 4.802897 4.498975 3.322825 2.081592 1.080404 7 H 4.838310 3.968505 2.596750 2.101725 1.081837 8 H 2.436023 2.626147 2.098902 1.081205 2.115488 9 O 2.392013 1.197166 2.201065 3.478661 4.542758 10 H 1.086361 2.109276 3.352628 3.918178 5.239703 11 H 1.092140 2.160839 2.799507 2.849784 4.104929 12 H 1.092140 2.160839 2.799507 2.849784 4.104929 6 7 8 9 10 6 H 0.000000 7 H 1.861824 0.000000 8 H 2.445425 3.078927 0.000000 9 O 5.511300 4.675404 3.811577 0.000000 10 H 5.888024 5.839033 3.516308 2.504080 0.000000 11 H 4.591000 4.862830 2.249372 3.105473 1.776203 12 H 4.591000 4.862830 2.249372 3.105473 1.776203 11 12 11 H 0.000000 12 H 1.768120 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 0.622702 -1.744069 0.000000 2 6 0 1.002578 -0.283444 0.000000 3 8 0 -0.000000 0.654325 -0.000000 4 6 0 -1.338624 0.333169 -0.000000 5 6 0 -2.254578 1.288378 -0.000000 6 1 0 -3.302178 1.024168 -0.000000 7 1 0 -1.979741 2.334722 -0.000000 8 1 0 -1.587185 -0.719077 0.000000 9 8 0 2.132929 0.110908 -0.000000 10 1 0 1.542259 -2.322510 0.000000 11 1 0 0.035471 -2.001690 0.884060 12 1 0 0.035471 -2.001690 -0.884060 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7528193 2.2647676 1.8196343 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 225.8281667838 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= 1.81D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000698 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") 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) = -306.563992307 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000190701 0.000000000 -0.000189182 2 6 0.000579051 -0.000000000 0.000039897 3 8 -0.000033093 -0.000000000 -0.000274272 4 6 -0.000160236 0.000000000 0.000035222 5 6 -0.000038378 -0.000000000 0.000099866 6 1 -0.000041114 0.000000000 -0.000027186 7 1 0.000081274 0.000000000 0.000009806 8 1 0.000040733 0.000000000 0.000131840 9 8 -0.000229850 -0.000000000 0.000200744 10 1 -0.000057252 -0.000000000 -0.000025343 11 1 0.000024784 -0.000078731 -0.000000696 12 1 0.000024784 0.000078731 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579051 RMS 0.000135665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305094 RMS 0.000110312 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= -1.94D-05 DEPred=-1.91D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.7431D-01 5.2515D-02 Trust test= 1.02D+00 RLast= 1.75D-02 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00740 0.01047 0.01908 0.02091 0.02745 Eigenvalues --- 0.03115 0.03115 0.06693 0.07589 0.14260 Eigenvalues --- 0.16000 0.16000 0.16011 0.16158 0.16313 Eigenvalues --- 0.19788 0.23451 0.28585 0.31604 0.34296 Eigenvalues --- 0.34619 0.34737 0.35512 0.35803 0.35941 Eigenvalues --- 0.37470 0.46792 0.52699 0.61479 1.03787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.48024464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00082 -0.00082 Iteration 1 RMS(Cart)= 0.00114863 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.66D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85200 0.00024 -0.00000 0.00069 0.00069 2.85269 R2 2.05292 0.00006 0.00000 0.00020 0.00020 2.05313 R3 2.06385 -0.00005 -0.00000 -0.00016 -0.00016 2.06369 R4 2.06385 -0.00005 -0.00000 -0.00016 -0.00016 2.06369 R5 2.59421 -0.00015 -0.00000 -0.00045 -0.00045 2.59376 R6 2.26232 0.00031 0.00000 0.00035 0.00035 2.26267 R7 2.60142 -0.00024 -0.00000 -0.00068 -0.00068 2.60073 R8 2.50087 0.00003 0.00000 0.00009 0.00009 2.50096 R9 2.04318 -0.00014 0.00000 -0.00029 -0.00029 2.04289 R10 2.04167 -0.00002 -0.00000 -0.00006 -0.00006 2.04161 R11 2.04438 0.00002 0.00000 0.00007 0.00007 2.04445 A1 1.87786 0.00004 -0.00000 0.00022 0.00022 1.87808 A2 1.94296 0.00001 0.00000 0.00006 0.00006 1.94302 A3 1.94296 0.00001 0.00000 0.00006 0.00006 1.94302 A4 1.90660 0.00000 -0.00000 0.00011 0.00011 1.90671 A5 1.90660 0.00000 -0.00000 0.00011 0.00011 1.90671 A6 1.88651 -0.00006 0.00000 -0.00054 -0.00053 1.88598 A7 2.06837 0.00026 0.00000 0.00092 0.00093 2.06929 A8 2.16091 -0.00014 -0.00000 -0.00059 -0.00059 2.16032 A9 2.05391 -0.00012 0.00000 -0.00033 -0.00033 2.05358 A10 2.15412 0.00030 -0.00000 0.00074 0.00074 2.15486 A11 2.09975 0.00003 0.00000 0.00034 0.00034 2.10009 A12 2.03823 0.00000 0.00000 0.00006 0.00007 2.03829 A13 2.14520 -0.00003 -0.00001 -0.00040 -0.00041 2.14480 A14 2.08817 -0.00012 -0.00000 -0.00074 -0.00074 2.08742 A15 2.12031 0.00014 0.00000 0.00087 0.00087 2.12118 A16 2.07471 -0.00002 0.00000 -0.00013 -0.00013 2.07458 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 -1.05310 0.00003 -0.00000 0.00031 0.00030 -1.05280 D4 2.08849 0.00003 -0.00000 0.00031 0.00030 2.08880 D5 1.05310 -0.00003 0.00000 -0.00031 -0.00030 1.05280 D6 -2.08849 -0.00003 0.00000 -0.00031 -0.00030 -2.08880 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000305 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.002576 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-7.401289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171544 0.000000 -0.067412 2 6 0 0.058122 -0.000000 1.424594 3 8 0 1.349451 -0.000000 1.889774 4 6 0 2.452531 0.000000 1.066808 5 6 0 3.671238 -0.000000 1.582821 6 1 0 4.528917 -0.000000 0.925862 7 1 0 3.832760 -0.000000 2.652571 8 1 0 2.265931 0.000000 0.001983 9 8 0 -0.824263 -0.000000 2.233944 10 1 0 -1.245062 0.000000 -0.234654 11 1 0 0.265865 0.883821 -0.536585 12 1 0 0.265865 -0.883821 -0.536585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509579 0.000000 3 O 2.478709 1.372560 0.000000 4 C 2.858710 2.420992 1.376248 0.000000 5 C 4.182133 3.616579 2.341990 1.323449 0.000000 6 H 4.804261 4.498527 3.322369 2.081165 1.080374 7 H 4.840739 3.969360 2.597823 2.102303 1.081875 8 H 2.438463 2.626451 2.098497 1.081051 2.115168 9 O 2.392129 1.197352 2.200792 3.478446 4.542411 10 H 1.086467 2.109833 3.353310 3.919948 5.241490 11 H 1.092057 2.161138 2.800448 2.851932 4.107260 12 H 1.092057 2.161138 2.800448 2.851932 4.107260 6 7 8 9 10 6 H 0.000000 7 H 1.861762 0.000000 8 H 2.444311 3.079053 0.000000 9 O 5.510683 4.675801 3.811949 0.000000 10 H 5.889451 5.841262 3.518958 2.504206 0.000000 11 H 4.592766 4.865654 2.251990 3.105696 1.776289 12 H 4.592766 4.865654 2.251990 3.105696 1.776289 11 12 11 H 0.000000 12 H 1.767642 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 0.622865 -1.745281 -0.000000 2 6 0 1.002043 -0.284099 0.000000 3 8 0 -0.000000 0.653894 0.000000 4 6 0 -1.338631 0.334324 -0.000000 5 6 0 -2.253869 1.290282 -0.000000 6 1 0 -3.301451 1.026121 -0.000000 7 1 0 -1.979114 2.336687 0.000000 8 1 0 -1.588406 -0.717476 -0.000000 9 8 0 2.132590 0.110254 0.000000 10 1 0 1.542698 -2.323483 -0.000000 11 1 0 0.035556 -2.003193 0.883821 12 1 0 0.035556 -2.003193 -0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7508906 2.2642425 1.8192009 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 225.8145853887 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= 1.81D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000237 Ang= 0.03 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) = -306.563993106 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000081671 0.000000000 -0.000034493 2 6 0.000170803 -0.000000000 0.000088974 3 8 -0.000088685 0.000000000 -0.000135275 4 6 -0.000008510 -0.000000000 0.000022173 5 6 -0.000040293 -0.000000000 0.000061725 6 1 0.000004124 0.000000000 -0.000020213 7 1 0.000023614 -0.000000000 -0.000020527 8 1 -0.000010507 -0.000000000 -0.000006141 9 8 -0.000069323 0.000000000 0.000027909 10 1 0.000023343 0.000000000 0.000021028 11 1 0.000038552 -0.000005891 -0.000002581 12 1 0.000038552 0.000005891 -0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170803 RMS 0.000049523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146460 RMS 0.000034697 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= -7.98D-07 DEPred=-7.40D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.38D-03 DXMaxT set to 3.41D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00740 0.01047 0.01908 0.02091 0.02745 Eigenvalues --- 0.03115 0.03115 0.06527 0.07587 0.13001 Eigenvalues --- 0.15528 0.16000 0.16000 0.16047 0.16308 Eigenvalues --- 0.19707 0.23493 0.26934 0.31894 0.34619 Eigenvalues --- 0.34679 0.35376 0.35734 0.35864 0.35979 Eigenvalues --- 0.39056 0.46560 0.56302 0.61767 1.01592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.68983356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26337 -0.27850 0.01513 Iteration 1 RMS(Cart)= 0.00033068 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.04D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85269 0.00002 0.00020 -0.00007 0.00013 2.85282 R2 2.05313 -0.00003 0.00004 -0.00010 -0.00006 2.05306 R3 2.06369 0.00001 -0.00003 0.00005 0.00002 2.06371 R4 2.06369 0.00001 -0.00003 0.00005 0.00002 2.06371 R5 2.59376 -0.00015 -0.00009 -0.00026 -0.00035 2.59341 R6 2.26267 0.00007 0.00007 0.00005 0.00011 2.26278 R7 2.60073 -0.00005 -0.00013 -0.00005 -0.00018 2.60055 R8 2.50096 -0.00000 0.00001 -0.00000 0.00001 2.50096 R9 2.04289 0.00001 -0.00009 0.00007 -0.00002 2.04287 R10 2.04161 0.00002 -0.00001 0.00005 0.00004 2.04165 R11 2.04445 -0.00002 0.00001 -0.00006 -0.00004 2.04440 A1 1.87808 -0.00001 0.00013 -0.00010 0.00003 1.87811 A2 1.94302 -0.00001 -0.00003 -0.00007 -0.00010 1.94292 A3 1.94302 -0.00001 -0.00003 -0.00007 -0.00010 1.94292 A4 1.90671 0.00003 0.00007 0.00017 0.00024 1.90695 A5 1.90671 0.00003 0.00007 0.00017 0.00024 1.90695 A6 1.88598 -0.00002 -0.00021 -0.00009 -0.00030 1.88568 A7 2.06929 -0.00008 0.00021 -0.00036 -0.00015 2.06914 A8 2.16032 0.00001 -0.00007 -0.00000 -0.00008 2.16024 A9 2.05358 0.00007 -0.00014 0.00036 0.00023 2.05381 A10 2.15486 -0.00001 0.00024 -0.00016 0.00009 2.15494 A11 2.10009 0.00002 0.00003 0.00012 0.00015 2.10025 A12 2.03829 -0.00002 -0.00002 -0.00004 -0.00006 2.03823 A13 2.14480 -0.00000 -0.00001 -0.00008 -0.00009 2.14471 A14 2.08742 -0.00004 -0.00019 -0.00013 -0.00032 2.08710 A15 2.12118 0.00005 0.00023 0.00017 0.00040 2.12157 A16 2.07458 -0.00001 -0.00003 -0.00004 -0.00007 2.07451 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 -1.05280 0.00002 0.00015 0.00011 0.00026 -1.05254 D4 2.08880 0.00002 0.00015 0.00011 0.00026 2.08905 D5 1.05280 -0.00002 -0.00015 -0.00011 -0.00026 1.05254 D6 -2.08880 -0.00002 -0.00015 -0.00011 -0.00026 -2.08905 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-8.445745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3726 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.1974 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,10) 107.6058 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3266 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3266 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.2463 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.2463 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.0586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5616 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 123.777 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.6614 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 123.4641 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.3265 -DE/DX = 0.0 ! ! A12 A(3,4,8) 116.7856 -DE/DX = 0.0 ! ! A13 A(5,4,8) 122.8879 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6006 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.5345 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.8649 -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) -60.3209 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.6791 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.3209 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.6791 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0 -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 -0.171544 0.000000 -0.067412 2 6 0 0.058122 0.000000 1.424594 3 8 0 1.349451 -0.000000 1.889774 4 6 0 2.452531 -0.000000 1.066808 5 6 0 3.671238 -0.000000 1.582821 6 1 0 4.528917 -0.000000 0.925862 7 1 0 3.832760 -0.000000 2.652571 8 1 0 2.265931 -0.000000 0.001983 9 8 0 -0.824263 0.000000 2.233944 10 1 0 -1.245062 0.000000 -0.234654 11 1 0 0.265865 0.883821 -0.536585 12 1 0 0.265865 -0.883821 -0.536585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509579 0.000000 3 O 2.478709 1.372560 0.000000 4 C 2.858710 2.420992 1.376248 0.000000 5 C 4.182133 3.616579 2.341990 1.323449 0.000000 6 H 4.804261 4.498527 3.322369 2.081165 1.080374 7 H 4.840739 3.969360 2.597823 2.102303 1.081875 8 H 2.438463 2.626451 2.098497 1.081051 2.115168 9 O 2.392129 1.197352 2.200792 3.478446 4.542411 10 H 1.086467 2.109833 3.353310 3.919948 5.241490 11 H 1.092057 2.161138 2.800448 2.851932 4.107260 12 H 1.092057 2.161138 2.800448 2.851932 4.107260 6 7 8 9 10 6 H 0.000000 7 H 1.861762 0.000000 8 H 2.444311 3.079053 0.000000 9 O 5.510683 4.675801 3.811949 0.000000 10 H 5.889451 5.841262 3.518958 2.504206 0.000000 11 H 4.592766 4.865654 2.251990 3.105696 1.776289 12 H 4.592766 4.865654 2.251990 3.105696 1.776289 11 12 11 H 0.000000 12 H 1.767642 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 0.622865 -1.745281 -0.000000 2 6 0 1.002043 -0.284099 0.000000 3 8 0 -0.000000 0.653894 0.000000 4 6 0 -1.338631 0.334324 -0.000000 5 6 0 -2.253869 1.290282 0.000000 6 1 0 -3.301451 1.026121 -0.000000 7 1 0 -1.979114 2.336687 0.000000 8 1 0 -1.588406 -0.717476 -0.000000 9 8 0 2.132590 0.110254 0.000000 10 1 0 1.542698 -2.323483 -0.000000 11 1 0 0.035556 -2.003193 0.883821 12 1 0 0.035556 -2.003193 -0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7508906 2.2642425 1.8192009 ********************************************************************** 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 -- -19.19223 -19.12306 -10.32044 -10.25005 -10.20144 Alpha occ. eigenvalues -- -10.17868 -1.12696 -1.04706 -0.79614 -0.76975 Alpha occ. eigenvalues -- -0.65341 -0.58450 -0.52735 -0.49450 -0.49032 Alpha occ. eigenvalues -- -0.45018 -0.44138 -0.42741 -0.41297 -0.37223 Alpha occ. eigenvalues -- -0.36925 -0.29449 -0.26644 Alpha virt. eigenvalues -- -0.03098 -0.00788 0.00654 0.02033 0.02735 Alpha virt. eigenvalues -- 0.03945 0.04456 0.05146 0.07297 0.07376 Alpha virt. eigenvalues -- 0.08041 0.08589 0.09174 0.11203 0.11538 Alpha virt. eigenvalues -- 0.12072 0.14320 0.15124 0.17675 0.18604 Alpha virt. eigenvalues -- 0.19225 0.19550 0.19755 0.21267 0.23243 Alpha virt. eigenvalues -- 0.24653 0.24976 0.27413 0.28118 0.29475 Alpha virt. eigenvalues -- 0.29673 0.30348 0.32798 0.35535 0.36692 Alpha virt. eigenvalues -- 0.38006 0.40103 0.42659 0.45644 0.47634 Alpha virt. eigenvalues -- 0.48389 0.49770 0.50259 0.53403 0.55082 Alpha virt. eigenvalues -- 0.58228 0.58340 0.59464 0.63286 0.63504 Alpha virt. eigenvalues -- 0.64849 0.66046 0.67013 0.70012 0.70897 Alpha virt. eigenvalues -- 0.71244 0.73880 0.75480 0.78014 0.79276 Alpha virt. eigenvalues -- 0.81996 0.83890 0.86484 0.88240 0.94422 Alpha virt. eigenvalues -- 0.99565 1.01577 1.02270 1.05204 1.07981 Alpha virt. eigenvalues -- 1.09891 1.09912 1.11556 1.14999 1.16317 Alpha virt. eigenvalues -- 1.16719 1.19163 1.23224 1.24727 1.29418 Alpha virt. eigenvalues -- 1.32672 1.38651 1.41435 1.42278 1.52980 Alpha virt. eigenvalues -- 1.56010 1.56273 1.65728 1.65756 1.67928 Alpha virt. eigenvalues -- 1.69740 1.70287 1.71659 1.80979 1.83116 Alpha virt. eigenvalues -- 1.90444 1.92400 1.94135 2.00145 2.10390 Alpha virt. eigenvalues -- 2.14538 2.15056 2.17689 2.23361 2.23710 Alpha virt. eigenvalues -- 2.26403 2.33019 2.34140 2.38418 2.38447 Alpha virt. eigenvalues -- 2.43877 2.48515 2.55652 2.59956 2.62943 Alpha virt. eigenvalues -- 2.66453 2.70829 2.73666 2.77904 2.81151 Alpha virt. eigenvalues -- 2.81915 2.88610 2.90438 3.01874 3.06249 Alpha virt. eigenvalues -- 3.10473 3.14748 3.15710 3.23119 3.27503 Alpha virt. eigenvalues -- 3.30122 3.30167 3.32777 3.35930 3.36529 Alpha virt. eigenvalues -- 3.38070 3.43134 3.45198 3.45604 3.57153 Alpha virt. eigenvalues -- 3.60501 3.65266 3.67572 3.68852 3.71356 Alpha virt. eigenvalues -- 3.85454 3.94397 4.00873 4.17008 4.17190 Alpha virt. eigenvalues -- 4.25971 4.34344 4.83026 4.97399 5.05426 Alpha virt. eigenvalues -- 5.22395 5.36467 5.84463 6.14389 6.77976 Alpha virt. eigenvalues -- 6.85147 6.86042 7.00639 7.00995 7.07844 Alpha virt. eigenvalues -- 7.19981 7.22376 7.45241 7.56963 23.83292 Alpha virt. eigenvalues -- 23.96909 24.05614 24.12389 49.98337 50.01328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024307 0.224031 0.011698 -0.015326 -0.022471 0.001151 2 C 0.224031 4.812802 0.114103 -0.066799 0.056609 0.001435 3 O 0.011698 0.114103 8.261776 0.208076 -0.146336 0.007527 4 C -0.015326 -0.066799 0.208076 4.726751 0.528568 -0.006053 5 C -0.022471 0.056609 -0.146336 0.528568 5.210663 0.368297 6 H 0.001151 0.001435 0.007527 -0.006053 0.368297 0.570049 7 H -0.001030 -0.000389 -0.001499 -0.056792 0.433079 -0.034233 8 H -0.001969 -0.010576 -0.056717 0.396958 -0.021475 -0.007584 9 O -0.043975 0.374756 0.002929 -0.006278 0.003728 0.000015 10 H 0.409261 -0.032671 0.002472 0.001102 0.000948 -0.000003 11 H 0.420373 -0.051720 0.003260 -0.001721 0.000000 -0.000010 12 H 0.420373 -0.051720 0.003260 -0.001721 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.001030 -0.001969 -0.043975 0.409261 0.420373 0.420373 2 C -0.000389 -0.010576 0.374756 -0.032671 -0.051720 -0.051720 3 O -0.001499 -0.056717 0.002929 0.002472 0.003260 0.003260 4 C -0.056792 0.396958 -0.006278 0.001102 -0.001721 -0.001721 5 C 0.433079 -0.021475 0.003728 0.000948 0.000000 0.000000 6 H -0.034233 -0.007584 0.000015 -0.000003 -0.000010 -0.000010 7 H 0.543345 0.006669 0.000025 0.000003 -0.000004 -0.000004 8 H 0.006669 0.592399 0.001066 -0.000069 -0.000278 -0.000278 9 O 0.000025 0.001066 8.102106 0.000918 0.001126 0.001126 10 H 0.000003 -0.000069 0.000918 0.500929 -0.020384 -0.020384 11 H -0.000004 -0.000278 0.001126 -0.020384 0.538359 -0.035385 12 H -0.000004 -0.000278 0.001126 -0.020384 -0.035385 0.538359 Mulliken charges: 1 1 C -0.426424 2 C 0.630138 3 O -0.410549 4 C 0.293235 5 C -0.411610 6 H 0.099419 7 H 0.110831 8 H 0.101854 9 O -0.437543 10 H 0.157879 11 H 0.146385 12 H 0.146385 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024226 2 C 0.630138 3 O -0.410549 4 C 0.395088 5 C -0.201360 9 O -0.437543 Electronic spatial extent (au): = 655.3181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1444 Y= -2.5177 Z= -0.0000 Tot= 4.0282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4876 YY= -32.5602 ZZ= -36.7862 XY= -2.5802 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8762 YY= 4.0511 ZZ= -0.1749 XY= -2.5802 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2711 YYY= 0.3209 ZZZ= -0.0000 XYY= 0.9726 XXY= -1.0499 XXZ= 0.0000 XZZ= 6.6661 YZZ= -2.3841 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.0154 YYYY= -273.9676 ZZZZ= -45.4960 XXXY= 81.2252 XXXZ= 0.0000 YYYX= 78.5564 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.2944 XXZZ= -105.5586 YYZZ= -56.9890 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 35.7026 N-N= 2.258145853887D+02 E-N=-1.168652956490D+03 KE= 3.053949155609D+02 Symmetry A' KE= 2.928561517678D+02 Symmetry A" KE= 1.253876379315D+01 B after Tr= -0.075004 -0.000000 0.014760 Rot= 0.999998 -0.000000 0.001885 -0.000000 Ang= 0.22 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=1.50957878 B2=1.37255975 B3=1.37624798 B4=1.32344884 B5=1.08037435 B6=1.08187536 B7=1.08105121 B8=1.19735172 B9=1.08646711 B10=1.09205747 B11=1.09205747 A1=118.56161884 A2=123.46410261 A3=120.32652492 A4=119.60057121 A5=121.53453087 A6=122.88785084 A7=123.77702423 A8=107.60581279 A9=111.32664588 A10=111.32664588 D1=0. D2=180. D3=180. D4=0. D5=0. D6=180. D7=180. D8=-60.32085338 D9=60.32085338 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H6O2 anti vinyl acetate\\0, 1\C,-0.1715437906,0.,-0.0674115535\C,0.0581223372,0.,1.4245943342\O,1. 349450548,0.,1.8897735634\C,2.452530861,0.,1.0668080005\C,3.671238247, 0.,1.5828207428\H,4.5289172815,0.,0.9258615247\H,3.8327601684,0.,2.652 5707001\H,2.2659312242,0.,0.0019829924\O,-0.8242633546,0.,2.233943844\ H,-1.2450616801,0.,-0.2346542509\H,0.2658649005,0.8838211773,-0.536584 5306\H,0.2658649005,-0.8838211773,-0.5365845306\\Version=ES64L-G16RevC .01\State=1-A'\HF=-306.5639931\RMSD=6.691e-09\RMSF=4.952e-05\Dipole=0. 7444584,0.,-1.3990807\Quadrupole=-0.5661533,-0.130028,0.6961813,0.,3.4 591809,0.\PG=CS [SG(C4H4O2),X(H2)]\\@ The archive entry for this job was punched. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 9 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 08:32:47 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-1704971/262102/Gau-1104002.chk" ------------------------- C4H6O2 anti vinyl acetate ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1715437906,0.,-0.0674115535 C,0,0.0581223372,0.,1.4245943342 O,0,1.349450548,0.,1.8897735634 C,0,2.452530861,0.,1.0668080005 C,0,3.671238247,0.,1.5828207428 H,0,4.5289172815,0.,0.9258615247 H,0,3.8327601684,0.,2.6525707001 H,0,2.2659312242,0.,0.0019829924 O,0,-0.8242633546,0.,2.233943844 H,0,-1.2450616801,0.,-0.2346542509 H,0,0.2658649005,0.8838211773,-0.5365845306 H,0,0.2658649005,-0.8838211773,-0.5365845306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0865 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3726 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3762 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3234 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 107.6058 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.3266 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.3266 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 109.2463 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 109.2463 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.0586 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5616 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.777 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.6614 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.4641 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.3265 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 116.7856 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 122.8879 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.6006 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 121.5345 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 118.8649 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) -60.3209 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 119.6791 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 60.3209 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -119.6791 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 0.0 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 -0.171544 0.000000 -0.067412 2 6 0 0.058122 0.000000 1.424594 3 8 0 1.349451 -0.000000 1.889774 4 6 0 2.452531 -0.000000 1.066808 5 6 0 3.671238 -0.000000 1.582821 6 1 0 4.528917 -0.000000 0.925862 7 1 0 3.832760 -0.000000 2.652571 8 1 0 2.265931 -0.000000 0.001983 9 8 0 -0.824263 0.000000 2.233944 10 1 0 -1.245062 0.000000 -0.234654 11 1 0 0.265865 0.883821 -0.536585 12 1 0 0.265865 -0.883821 -0.536585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509579 0.000000 3 O 2.478709 1.372560 0.000000 4 C 2.858710 2.420992 1.376248 0.000000 5 C 4.182133 3.616579 2.341990 1.323449 0.000000 6 H 4.804261 4.498527 3.322369 2.081165 1.080374 7 H 4.840739 3.969360 2.597823 2.102303 1.081875 8 H 2.438463 2.626451 2.098497 1.081051 2.115168 9 O 2.392129 1.197352 2.200792 3.478446 4.542411 10 H 1.086467 2.109833 3.353310 3.919948 5.241490 11 H 1.092057 2.161138 2.800448 2.851932 4.107260 12 H 1.092057 2.161138 2.800448 2.851932 4.107260 6 7 8 9 10 6 H 0.000000 7 H 1.861762 0.000000 8 H 2.444311 3.079053 0.000000 9 O 5.510683 4.675801 3.811949 0.000000 10 H 5.889451 5.841262 3.518958 2.504206 0.000000 11 H 4.592766 4.865654 2.251990 3.105696 1.776289 12 H 4.592766 4.865654 2.251990 3.105696 1.776289 11 12 11 H 0.000000 12 H 1.767642 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 0.622865 -1.745281 -0.000000 2 6 0 1.002043 -0.284099 -0.000000 3 8 0 -0.000000 0.653894 0.000000 4 6 0 -1.338631 0.334324 0.000000 5 6 0 -2.253869 1.290282 0.000000 6 1 0 -3.301451 1.026121 0.000000 7 1 0 -1.979114 2.336687 0.000000 8 1 0 -1.588406 -0.717476 0.000000 9 8 0 2.132590 0.110254 -0.000000 10 1 0 1.542698 -2.323483 -0.000000 11 1 0 0.035556 -2.003193 0.883821 12 1 0 0.035556 -2.003193 -0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7508906 2.2642425 1.8192009 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 225.8145853887 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= 1.81D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262102/Gau-1104002.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) = -306.563993106 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 0.74769744D+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=294160879. 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= 7.27D+01 6.17D+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= 1.75D+01 1.11D+00. 36 vectors produced by pass 2 Test12= 1.12D-14 2.78D-09 XBig12= 3.81D-01 1.08D-01. 36 vectors produced by pass 3 Test12= 1.12D-14 2.78D-09 XBig12= 1.78D-03 8.57D-03. 36 vectors produced by pass 4 Test12= 1.12D-14 2.78D-09 XBig12= 4.68D-06 4.12D-04. 28 vectors produced by pass 5 Test12= 1.12D-14 2.78D-09 XBig12= 9.37D-09 1.20D-05. 6 vectors produced by pass 6 Test12= 1.12D-14 2.78D-09 XBig12= 1.04D-11 4.97D-07. 2 vectors produced by pass 7 Test12= 1.12D-14 2.78D-09 XBig12= 1.04D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 216 with 36 vectors. Isotropic polarizability for W= 0.000000 58.94 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 -- -19.19223 -19.12306 -10.32044 -10.25005 -10.20144 Alpha occ. eigenvalues -- -10.17868 -1.12696 -1.04706 -0.79613 -0.76975 Alpha occ. eigenvalues -- -0.65341 -0.58450 -0.52735 -0.49450 -0.49032 Alpha occ. eigenvalues -- -0.45018 -0.44138 -0.42741 -0.41297 -0.37223 Alpha occ. eigenvalues -- -0.36925 -0.29449 -0.26644 Alpha virt. eigenvalues -- -0.03098 -0.00788 0.00654 0.02033 0.02735 Alpha virt. eigenvalues -- 0.03945 0.04456 0.05146 0.07297 0.07376 Alpha virt. eigenvalues -- 0.08041 0.08589 0.09174 0.11203 0.11538 Alpha virt. eigenvalues -- 0.12072 0.14320 0.15124 0.17675 0.18604 Alpha virt. eigenvalues -- 0.19225 0.19550 0.19755 0.21267 0.23243 Alpha virt. eigenvalues -- 0.24653 0.24976 0.27413 0.28118 0.29475 Alpha virt. eigenvalues -- 0.29673 0.30348 0.32798 0.35535 0.36692 Alpha virt. eigenvalues -- 0.38006 0.40103 0.42659 0.45644 0.47634 Alpha virt. eigenvalues -- 0.48389 0.49770 0.50259 0.53403 0.55082 Alpha virt. eigenvalues -- 0.58228 0.58340 0.59464 0.63286 0.63504 Alpha virt. eigenvalues -- 0.64849 0.66046 0.67013 0.70012 0.70897 Alpha virt. eigenvalues -- 0.71244 0.73880 0.75480 0.78014 0.79276 Alpha virt. eigenvalues -- 0.81996 0.83890 0.86484 0.88240 0.94422 Alpha virt. eigenvalues -- 0.99565 1.01577 1.02270 1.05204 1.07981 Alpha virt. eigenvalues -- 1.09891 1.09912 1.11556 1.14999 1.16317 Alpha virt. eigenvalues -- 1.16719 1.19163 1.23224 1.24727 1.29418 Alpha virt. eigenvalues -- 1.32672 1.38651 1.41435 1.42278 1.52980 Alpha virt. eigenvalues -- 1.56010 1.56273 1.65728 1.65756 1.67928 Alpha virt. eigenvalues -- 1.69740 1.70287 1.71659 1.80979 1.83116 Alpha virt. eigenvalues -- 1.90444 1.92400 1.94135 2.00145 2.10390 Alpha virt. eigenvalues -- 2.14538 2.15056 2.17689 2.23361 2.23710 Alpha virt. eigenvalues -- 2.26403 2.33019 2.34140 2.38418 2.38447 Alpha virt. eigenvalues -- 2.43877 2.48515 2.55652 2.59956 2.62943 Alpha virt. eigenvalues -- 2.66453 2.70829 2.73666 2.77904 2.81151 Alpha virt. eigenvalues -- 2.81915 2.88610 2.90438 3.01874 3.06249 Alpha virt. eigenvalues -- 3.10473 3.14748 3.15710 3.23119 3.27503 Alpha virt. eigenvalues -- 3.30122 3.30167 3.32777 3.35930 3.36529 Alpha virt. eigenvalues -- 3.38070 3.43134 3.45198 3.45604 3.57153 Alpha virt. eigenvalues -- 3.60501 3.65266 3.67572 3.68852 3.71356 Alpha virt. eigenvalues -- 3.85454 3.94397 4.00873 4.17008 4.17190 Alpha virt. eigenvalues -- 4.25971 4.34344 4.83026 4.97399 5.05426 Alpha virt. eigenvalues -- 5.22395 5.36467 5.84463 6.14389 6.77976 Alpha virt. eigenvalues -- 6.85147 6.86041 7.00639 7.00995 7.07844 Alpha virt. eigenvalues -- 7.19981 7.22376 7.45241 7.56963 23.83292 Alpha virt. eigenvalues -- 23.96909 24.05614 24.12389 49.98337 50.01328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024307 0.224031 0.011698 -0.015326 -0.022471 0.001151 2 C 0.224031 4.812802 0.114103 -0.066799 0.056609 0.001435 3 O 0.011698 0.114103 8.261776 0.208076 -0.146336 0.007527 4 C -0.015326 -0.066799 0.208076 4.726753 0.528568 -0.006053 5 C -0.022471 0.056609 -0.146336 0.528568 5.210661 0.368297 6 H 0.001151 0.001435 0.007527 -0.006053 0.368297 0.570050 7 H -0.001030 -0.000389 -0.001499 -0.056792 0.433080 -0.034233 8 H -0.001969 -0.010576 -0.056717 0.396958 -0.021475 -0.007584 9 O -0.043975 0.374756 0.002929 -0.006278 0.003728 0.000015 10 H 0.409261 -0.032671 0.002472 0.001102 0.000948 -0.000003 11 H 0.420373 -0.051720 0.003260 -0.001721 -0.000000 -0.000010 12 H 0.420373 -0.051720 0.003260 -0.001721 -0.000000 -0.000010 7 8 9 10 11 12 1 C -0.001030 -0.001969 -0.043975 0.409261 0.420373 0.420373 2 C -0.000389 -0.010576 0.374756 -0.032671 -0.051720 -0.051720 3 O -0.001499 -0.056717 0.002929 0.002472 0.003260 0.003260 4 C -0.056792 0.396958 -0.006278 0.001102 -0.001721 -0.001721 5 C 0.433080 -0.021475 0.003728 0.000948 -0.000000 -0.000000 6 H -0.034233 -0.007584 0.000015 -0.000003 -0.000010 -0.000010 7 H 0.543345 0.006669 0.000025 0.000003 -0.000004 -0.000004 8 H 0.006669 0.592399 0.001066 -0.000069 -0.000278 -0.000278 9 O 0.000025 0.001066 8.102106 0.000918 0.001126 0.001126 10 H 0.000003 -0.000069 0.000918 0.500929 -0.020384 -0.020384 11 H -0.000004 -0.000278 0.001126 -0.020384 0.538359 -0.035385 12 H -0.000004 -0.000278 0.001126 -0.020384 -0.035385 0.538359 Mulliken charges: 1 1 C -0.426424 2 C 0.630138 3 O -0.410549 4 C 0.293234 5 C -0.411607 6 H 0.099418 7 H 0.110830 8 H 0.101854 9 O -0.437543 10 H 0.157879 11 H 0.146385 12 H 0.146385 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024226 2 C 0.630138 3 O -0.410549 4 C 0.395087 5 C -0.201359 9 O -0.437543 APT charges: 1 1 C -0.088028 2 C 1.374126 3 O -0.977909 4 C 0.499032 5 C -0.250717 6 H 0.056304 7 H 0.072006 8 H 0.045815 9 O -0.828518 10 H 0.040325 11 H 0.028782 12 H 0.028782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009861 2 C 1.374126 3 O -0.977909 4 C 0.544847 5 C -0.122406 9 O -0.828518 Electronic spatial extent (au): = 655.3181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1444 Y= -2.5177 Z= 0.0000 Tot= 4.0282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4876 YY= -32.5602 ZZ= -36.7862 XY= -2.5802 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8762 YY= 4.0511 ZZ= -0.1749 XY= -2.5802 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2711 YYY= 0.3209 ZZZ= -0.0000 XYY= 0.9725 XXY= -1.0498 XXZ= -0.0000 XZZ= 6.6661 YZZ= -2.3841 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.0155 YYYY= -273.9677 ZZZZ= -45.4960 XXXY= 81.2252 XXXZ= 0.0000 YYYX= 78.5564 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -128.2944 XXZZ= -105.5586 YYZZ= -56.9890 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 35.7026 N-N= 2.258145853887D+02 E-N=-1.168652956036D+03 KE= 3.053949151732D+02 Symmetry A' KE= 2.928561510145D+02 Symmetry A" KE= 1.253876415870D+01 Exact polarizability: 77.557 -12.539 60.034 -0.000 0.000 39.229 Approx polarizability: 109.271 -13.791 80.630 -0.000 -0.000 56.566 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 --- -4.2125 -3.9676 -0.0007 -0.0003 0.0004 6.5618 Low frequencies --- 12.9235 121.5197 212.1693 Diagonal vibrational polarizability: 16.8923773 7.0456820 25.9674568 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 -- 12.8920 121.5194 212.1692 Red. masses -- 1.9091 4.9555 1.0628 Frc consts -- 0.0002 0.0431 0.0282 IR Inten -- 0.1374 0.1129 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.02 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.01 3 8 0.00 -0.00 0.08 -0.00 0.00 0.42 -0.00 -0.00 -0.03 4 6 0.00 -0.00 0.19 -0.00 0.00 -0.09 -0.00 0.00 0.06 5 6 0.00 -0.00 -0.17 -0.00 0.00 -0.14 0.00 0.00 0.00 6 1 0.00 -0.00 -0.02 -0.00 0.00 -0.55 -0.00 0.00 0.08 7 1 -0.00 -0.00 -0.60 0.00 0.00 0.22 0.00 0.00 -0.13 8 1 -0.00 -0.00 0.64 -0.00 0.00 -0.47 -0.00 0.00 0.17 9 8 0.00 0.00 -0.01 -0.00 -0.00 -0.26 -0.00 -0.00 -0.01 10 1 -0.00 -0.00 -0.30 0.00 0.00 0.26 0.00 0.00 0.50 11 1 0.16 -0.09 -0.01 -0.20 0.04 -0.07 -0.48 0.04 -0.33 12 1 -0.16 0.09 -0.01 0.20 -0.04 -0.07 0.48 -0.04 -0.33 4 5 6 A' A' A' Frequencies -- 231.3556 400.2587 530.6920 Red. masses -- 3.3026 2.9128 3.8119 Frc consts -- 0.1042 0.2749 0.6325 IR Inten -- 0.5780 3.3970 0.1024 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.11 0.00 0.20 -0.12 0.00 -0.02 0.07 -0.00 2 6 -0.02 -0.06 0.00 -0.03 -0.04 0.00 0.23 -0.05 -0.00 3 8 -0.10 -0.17 0.00 0.02 0.09 -0.00 -0.02 -0.18 0.00 4 6 -0.13 -0.02 -0.00 -0.02 0.20 -0.00 -0.16 0.07 0.00 5 6 0.10 0.21 0.00 -0.20 0.05 0.00 -0.20 0.08 0.00 6 1 0.02 0.53 -0.00 -0.13 -0.24 -0.00 -0.17 -0.05 0.00 7 1 0.42 0.13 0.00 -0.51 0.14 0.00 -0.36 0.13 -0.00 8 1 -0.29 0.01 -0.00 0.02 0.18 -0.00 -0.34 0.10 0.00 9 8 -0.08 0.12 0.00 0.00 -0.13 -0.00 0.22 0.03 0.00 10 1 0.28 0.02 -0.00 0.36 0.13 -0.00 -0.28 -0.34 0.00 11 1 0.23 -0.19 -0.00 0.27 -0.28 0.00 -0.16 0.34 -0.01 12 1 0.23 -0.19 0.00 0.27 -0.28 -0.00 -0.16 0.34 0.01 7 8 9 A" A' A" Frequencies -- 571.3613 572.1196 706.9499 Red. masses -- 2.6227 4.2361 1.5275 Frc consts -- 0.5044 0.8169 0.4498 IR Inten -- 4.9546 27.0646 8.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.11 -0.23 0.00 0.00 0.00 0.01 2 6 -0.00 0.00 0.34 0.03 -0.14 0.00 -0.00 -0.00 0.02 3 8 -0.00 0.00 -0.09 0.12 -0.07 -0.00 0.00 -0.00 0.07 4 6 -0.00 -0.00 -0.01 0.17 0.15 -0.00 0.00 0.00 -0.20 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 6 1 -0.00 0.00 -0.07 0.10 -0.43 -0.00 0.00 -0.00 0.84 7 1 0.00 -0.00 0.06 -0.44 0.11 0.00 -0.00 0.00 -0.39 8 1 -0.00 -0.00 -0.05 0.09 0.17 -0.00 -0.00 0.00 0.29 9 8 0.00 -0.00 -0.12 -0.13 0.28 -0.00 -0.00 0.00 -0.01 10 1 0.00 0.00 -0.37 -0.23 -0.42 -0.00 -0.00 -0.00 -0.02 11 1 -0.05 -0.56 -0.19 -0.17 -0.11 -0.00 -0.01 -0.04 -0.01 12 1 0.05 0.56 -0.19 -0.17 -0.11 0.00 0.01 0.04 -0.01 10 11 12 A' A" A" Frequencies -- 789.4475 898.3316 963.1978 Red. masses -- 3.2513 1.3937 1.1014 Frc consts -- 1.1939 0.6627 0.6020 IR Inten -- 9.2830 48.9460 24.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.26 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 8 0.02 -0.22 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.11 0.08 0.00 -0.00 -0.00 0.07 0.00 0.00 -0.09 5 6 0.07 0.02 -0.00 -0.00 -0.00 -0.17 -0.00 -0.00 0.01 6 1 0.20 -0.50 -0.00 -0.00 0.00 0.64 -0.00 0.00 -0.31 7 1 -0.45 0.15 0.00 0.00 -0.00 0.74 0.00 -0.00 0.49 8 1 -0.11 0.13 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.81 9 8 -0.12 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.13 0.38 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 11 1 0.08 0.23 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 12 1 0.08 0.23 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 13 14 15 A' A' A" Frequencies -- 993.9327 1036.1067 1063.7071 Red. masses -- 1.9593 2.0322 1.7722 Frc consts -- 1.1404 1.2854 1.1814 IR Inten -- 37.6452 78.7974 6.9897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.00 -0.12 0.06 -0.00 0.00 0.00 -0.17 2 6 -0.00 0.15 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.20 3 8 -0.07 -0.05 -0.00 0.18 -0.09 -0.00 -0.00 0.00 -0.02 4 6 -0.01 -0.02 -0.00 -0.02 0.02 -0.00 0.00 0.00 -0.01 5 6 0.09 0.05 -0.00 -0.14 -0.02 -0.00 0.00 -0.00 -0.00 6 1 0.20 -0.40 0.00 -0.26 0.45 0.00 0.00 -0.00 0.02 7 1 -0.34 0.15 0.00 0.26 -0.11 0.00 -0.00 0.00 0.01 8 1 -0.17 0.01 0.00 0.14 -0.02 0.00 -0.00 0.00 0.03 9 8 0.12 0.01 -0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.04 10 1 0.15 0.37 0.00 0.20 0.55 0.00 -0.00 -0.00 0.36 11 1 0.09 -0.43 0.04 0.13 -0.29 0.06 0.19 0.58 0.15 12 1 0.09 -0.43 -0.04 0.13 -0.29 -0.06 -0.19 -0.58 0.15 16 17 18 A' A' A' Frequencies -- 1180.4626 1230.1804 1348.5115 Red. masses -- 3.7158 3.6406 1.2112 Frc consts -- 3.0507 3.2461 1.2977 IR Inten -- 275.0570 370.9554 12.9727 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.10 -0.10 -0.00 -0.01 0.02 0.00 2 6 -0.06 0.04 0.00 -0.17 0.37 0.00 0.01 -0.03 -0.00 3 8 0.29 0.08 -0.00 0.08 -0.16 -0.00 -0.02 -0.01 0.00 4 6 -0.24 -0.21 -0.00 0.04 0.06 -0.00 0.00 -0.09 0.00 5 6 0.05 0.10 0.00 -0.07 -0.01 -0.00 -0.00 0.09 0.00 6 1 0.13 -0.29 0.00 -0.12 0.20 0.00 -0.04 0.20 0.00 7 1 -0.50 0.23 0.00 0.10 -0.05 0.00 -0.44 0.21 -0.00 8 1 -0.56 -0.14 -0.00 0.32 0.01 -0.00 0.79 -0.27 0.00 9 8 -0.06 0.00 -0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 10 1 -0.05 -0.16 0.00 -0.25 -0.63 0.00 -0.05 -0.05 -0.00 11 1 -0.04 0.08 -0.02 -0.22 0.03 -0.16 0.05 -0.02 0.03 12 1 -0.04 0.08 0.02 -0.22 0.03 0.16 0.05 -0.02 -0.03 19 20 21 A' A' A' Frequencies -- 1399.3585 1429.8869 1477.9550 Red. masses -- 1.2803 1.1795 1.0546 Frc consts -- 1.4771 1.4209 1.3572 IR Inten -- 37.7866 6.8584 11.0548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 -0.00 0.01 -0.00 0.00 -0.04 0.02 -0.00 2 6 -0.02 0.04 -0.00 0.00 0.01 0.00 0.00 0.03 -0.00 3 8 0.00 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.01 0.00 0.10 -0.04 -0.00 0.01 0.01 0.00 5 6 -0.00 0.00 0.00 0.02 -0.05 -0.00 0.00 -0.02 0.00 6 1 -0.02 0.06 0.00 -0.17 0.66 -0.00 -0.02 0.08 0.00 7 1 -0.06 0.02 -0.00 -0.54 0.10 0.00 -0.04 -0.01 -0.00 8 1 0.04 -0.01 -0.00 -0.44 0.08 0.00 -0.12 0.04 -0.00 9 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 10 1 0.30 0.40 0.00 0.03 0.03 -0.00 -0.27 -0.36 0.00 11 1 0.05 0.54 0.24 -0.08 -0.04 -0.07 0.51 0.01 0.35 12 1 0.05 0.54 -0.24 -0.08 -0.04 0.07 0.51 0.01 -0.35 22 23 24 A" A' A' Frequencies -- 1489.7893 1694.9320 1823.4671 Red. masses -- 1.0446 4.4832 11.2550 Frc consts -- 1.3660 7.5883 22.0491 IR Inten -- 10.0581 185.7073 347.6012 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 -0.04 -0.05 -0.00 2 6 0.00 -0.00 -0.02 0.06 0.05 0.00 0.69 0.32 0.00 3 8 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.01 -0.05 -0.00 4 6 -0.00 -0.00 0.00 0.32 -0.25 -0.00 -0.11 0.07 -0.00 5 6 -0.00 0.00 0.00 -0.26 0.26 -0.00 0.06 -0.06 -0.00 6 1 0.00 -0.00 0.00 -0.14 -0.43 0.00 0.05 0.06 -0.00 7 1 0.00 0.00 -0.01 0.47 0.13 0.00 -0.08 -0.04 -0.00 8 1 0.00 -0.00 -0.02 -0.47 -0.14 -0.00 0.15 0.02 0.00 9 8 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.46 -0.17 0.00 10 1 0.00 0.00 0.72 -0.00 -0.01 0.00 0.14 0.21 0.00 11 1 0.30 -0.38 0.06 0.00 -0.01 0.00 -0.10 -0.10 -0.08 12 1 -0.30 0.38 0.06 0.00 -0.01 -0.00 -0.10 -0.10 0.08 25 26 27 A' A" A' Frequencies -- 3043.5888 3101.5160 3154.5185 Red. masses -- 1.0383 1.1003 1.1004 Frc consts -- 5.6671 6.2358 6.4517 IR Inten -- 2.5057 4.2239 3.9738 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.00 0.00 -0.00 -0.09 -0.09 0.03 -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 0.01 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 8 1 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.01 -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 0.31 -0.18 -0.00 -0.00 0.00 -0.02 0.79 -0.50 -0.00 11 1 -0.35 -0.15 0.54 -0.39 -0.17 0.56 0.12 0.06 -0.20 12 1 -0.35 -0.15 -0.54 0.39 0.17 0.56 0.12 0.06 0.20 28 29 30 A' A' A' Frequencies -- 3162.2218 3206.1995 3256.3989 Red. masses -- 1.0580 1.0941 1.1175 Frc consts -- 6.2332 6.6263 6.9818 IR Inten -- 0.4459 6.3311 2.0854 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 -0.01 -0.08 0.00 -0.00 -0.02 0.00 5 6 0.04 -0.05 -0.00 0.00 0.02 -0.00 -0.07 -0.06 -0.00 6 1 -0.63 -0.17 -0.00 -0.04 -0.01 -0.00 0.73 0.18 -0.00 7 1 0.19 0.71 0.00 -0.05 -0.20 -0.00 0.15 0.61 -0.00 8 1 0.03 0.13 -0.00 0.21 0.95 0.00 0.03 0.16 -0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 12 1 0.00 0.00 0.01 0.01 0.00 0.02 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 -- 206.235146 797.061800 992.051630 X 0.904295 0.426908 0.000000 Y -0.426908 0.904295 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41998 0.10867 0.08731 Rotational constants (GHZ): 8.75089 2.26424 1.81920 Zero-point vibrational energy 245850.7 (Joules/Mol) 58.75973 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.55 174.84 305.26 332.87 575.88 (Kelvin) 763.55 822.06 823.15 1017.14 1135.84 1292.50 1385.83 1430.05 1490.73 1530.44 1698.42 1769.96 1940.21 2013.36 2057.29 2126.45 2143.47 2438.63 2623.56 4379.05 4462.39 4538.65 4549.73 4613.01 4685.23 Zero-point correction= 0.093640 (Hartree/Particle) Thermal correction to Energy= 0.100457 Thermal correction to Enthalpy= 0.101401 Thermal correction to Gibbs Free Energy= 0.061458 Sum of electronic and zero-point Energies= -306.470354 Sum of electronic and thermal Energies= -306.463536 Sum of electronic and thermal Enthalpies= -306.462592 Sum of electronic and thermal Free Energies= -306.502536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.038 22.724 84.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.592 Vibrational 61.260 16.762 18.208 Vibration 1 0.593 1.987 7.506 Vibration 2 0.609 1.931 3.076 Vibration 3 0.643 1.822 2.025 Vibration 4 0.653 1.793 1.868 Vibration 5 0.766 1.470 0.962 Vibration 6 0.886 1.182 0.586 Vibration 7 0.928 1.093 0.502 Vibration 8 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.538905D-28 -28.268488 -65.090598 Total V=0 0.634884D+15 14.802695 34.084464 Vib (Bot) 0.118848D-40 -40.925008 -94.233313 Vib (Bot) 1 0.160713D+02 1.206052 2.777037 Vib (Bot) 2 0.168109D+01 0.225591 0.519442 Vib (Bot) 3 0.935304D+00 -0.029047 -0.066884 Vib (Bot) 4 0.850816D+00 -0.070164 -0.161559 Vib (Bot) 5 0.445218D+00 -0.351427 -0.809191 Vib (Bot) 6 0.301164D+00 -0.521196 -1.200099 Vib (Bot) 7 0.269003D+00 -0.570242 -1.313032 Vib (Bot) 8 0.268445D+00 -0.571144 -1.315109 Vib (V=0) 0.140015D+03 2.146174 4.941749 Vib (V=0) 1 0.165791D+02 1.219561 2.808143 Vib (V=0) 2 0.225387D+01 0.352929 0.812649 Vib (V=0) 3 0.156056D+01 0.193281 0.445046 Vib (V=0) 4 0.148686D+01 0.172269 0.396665 Vib (V=0) 5 0.116949D+01 0.067997 0.156569 Vib (V=0) 6 0.108370D+01 0.034907 0.080377 Vib (V=0) 7 0.106777D+01 0.028478 0.065572 Vib (V=0) 8 0.106751D+01 0.028370 0.065325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.144557D+06 5.160040 11.881431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081653 0.000000000 -0.000034493 2 6 0.000170883 -0.000000000 0.000088895 3 8 -0.000088795 -0.000000000 -0.000135248 4 6 -0.000008095 0.000000000 0.000022236 5 6 -0.000040398 0.000000000 0.000061714 6 1 0.000004005 0.000000000 -0.000020128 7 1 0.000023590 -0.000000000 -0.000020689 8 1 -0.000010541 -0.000000000 -0.000006152 9 8 -0.000069415 -0.000000000 0.000028000 10 1 0.000023308 0.000000000 0.000021027 11 1 0.000038555 -0.000005886 -0.000002581 12 1 0.000038555 0.000005886 -0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170883 RMS 0.000049535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146440 RMS 0.000034695 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 --- 0.00009 0.00236 0.01083 0.02586 0.03393 Eigenvalues --- 0.04464 0.04819 0.05587 0.05701 0.09840 Eigenvalues --- 0.10388 0.12203 0.12569 0.13368 0.13738 Eigenvalues --- 0.19244 0.20554 0.21606 0.27345 0.33504 Eigenvalues --- 0.33832 0.34864 0.35331 0.35348 0.36302 Eigenvalues --- 0.36571 0.37870 0.51067 0.63599 0.89320 Angle between quadratic step and forces= 40.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033074 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.79D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85269 0.00002 0.00000 0.00014 0.00014 2.85283 R2 2.05313 -0.00003 0.00000 -0.00010 -0.00010 2.05302 R3 2.06369 0.00001 0.00000 0.00004 0.00004 2.06373 R4 2.06369 0.00001 0.00000 0.00004 0.00004 2.06373 R5 2.59376 -0.00015 0.00000 -0.00052 -0.00052 2.59325 R6 2.26267 0.00007 0.00000 0.00012 0.00012 2.26278 R7 2.60073 -0.00005 0.00000 -0.00012 -0.00012 2.60061 R8 2.50096 -0.00000 0.00000 -0.00001 -0.00001 2.50094 R9 2.04289 0.00001 0.00000 0.00001 0.00001 2.04290 R10 2.04161 0.00002 0.00000 0.00006 0.00006 2.04167 R11 2.04445 -0.00002 0.00000 -0.00006 -0.00006 2.04438 A1 1.87808 -0.00001 0.00000 0.00005 0.00005 1.87813 A2 1.94302 -0.00001 0.00000 -0.00015 -0.00015 1.94287 A3 1.94302 -0.00001 0.00000 -0.00015 -0.00015 1.94287 A4 1.90671 0.00003 0.00000 0.00031 0.00031 1.90701 A5 1.90671 0.00003 0.00000 0.00031 0.00031 1.90701 A6 1.88598 -0.00002 0.00000 -0.00034 -0.00035 1.88563 A7 2.06929 -0.00008 0.00000 -0.00018 -0.00018 2.06911 A8 2.16032 0.00001 0.00000 -0.00009 -0.00009 2.16023 A9 2.05358 0.00007 0.00000 0.00027 0.00027 2.05384 A10 2.15486 -0.00001 0.00000 0.00018 0.00018 2.15503 A11 2.10009 0.00002 0.00000 0.00013 0.00013 2.10022 A12 2.03829 -0.00002 0.00000 -0.00007 -0.00007 2.03823 A13 2.14480 -0.00000 0.00000 -0.00006 -0.00006 2.14474 A14 2.08742 -0.00004 0.00000 -0.00035 -0.00035 2.08707 A15 2.12118 0.00005 0.00000 0.00044 0.00044 2.12162 A16 2.07458 -0.00001 0.00000 -0.00009 -0.00009 2.07449 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 -1.05280 0.00002 0.00000 0.00032 0.00032 -1.05248 D4 2.08880 0.00002 0.00000 0.00032 0.00032 2.08912 D5 1.05280 -0.00002 0.00000 -0.00032 -0.00032 1.05248 D6 -2.08880 -0.00002 0.00000 -0.00032 -0.00032 -2.08912 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.062273D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3726 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.1974 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,10) 107.6058 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.3266 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3266 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.2463 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.2463 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.0586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5616 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 123.777 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.6614 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 123.4641 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.3265 -DE/DX = 0.0 ! ! A12 A(3,4,8) 116.7856 -DE/DX = 0.0 ! ! A13 A(5,4,8) 122.8879 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6006 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.5345 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.8649 -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) -60.3209 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.6791 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.3209 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.6791 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0 -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 0.158482D+01 0.402821D+01 0.134367D+02 x 0.744463D+00 0.189224D+01 0.631182D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.139908D+01 -0.355611D+01 -0.118619D+02 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 0.589403D+02 0.873405D+01 0.971794D+01 aniso 0.397011D+02 0.588310D+01 0.654583D+01 xx 0.839263D+02 0.124366D+02 0.138376D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.392292D+02 0.581317D+01 0.646802D+01 zx 0.225066D+01 0.333514D+00 0.371084D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.536652D+02 0.795237D+01 0.884820D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.34601913 -0.00000000 -0.03981849 6 1.36156345 -0.00000000 -2.32498907 8 3.92876141 0.00000000 -1.95472428 6 5.03843870 0.00000000 0.39738583 6 7.52961124 0.00000000 0.61838255 1 8.37725958 0.00000000 2.47571137 1 8.74867892 0.00000000 -1.02284937 1 3.78190688 0.00000000 2.00814039 8 0.60797377 -0.00000000 -4.45847536 1 -2.28537855 -0.00000000 -0.71376836 1 -0.03279176 -1.67017997 1.13116485 1 -0.03279176 1.67017997 1.13116485 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158482D+01 0.402821D+01 0.134367D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158482D+01 0.402821D+01 0.134367D+02 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 0.589403D+02 0.873405D+01 0.971794D+01 aniso 0.397011D+02 0.588310D+01 0.654583D+01 xx 0.791155D+02 0.117237D+02 0.130444D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.392292D+02 0.581317D+01 0.646802D+01 zx 0.112917D+02 0.167325D+01 0.186174D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.584760D+02 0.866525D+01 0.964140D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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 anti vinyl acetate\\0,1\C,-0.1715437906,0.,-0.0674 115535\C,0.0581223372,0.,1.4245943342\O,1.349450548,0.,1.8897735634\C, 2.452530861,0.,1.0668080005\C,3.671238247,0.,1.5828207428\H,4.52891728 15,0.,0.9258615247\H,3.8327601684,0.,2.6525707001\H,2.2659312242,0.,0. 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LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 9 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.3 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 08:33:23 2025.