Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385468/Gau-88827.inp" -scrdir="/scratch/webmo-1704971/385468/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 88828. 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 7-Jun-2026 ****************************************** %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; --------------------------------- C2H4O2 anti,anti hydroxyacetal Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50848 B2 1.1993 B3 1.11311 B4 1.10199 B5 1.40507 B6 0.96243 B7 1.10199 A1 125.81902 A2 121.41211 A3 106.56849 A4 111.37725 A5 108.99584 A6 106.56849 D1 180. D2 56.78314 D3 180. D4 180. D5 -56.78314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 estimate D2E/DX2 ! ! R2 R(1,5) 1.102 estimate D2E/DX2 ! ! R3 R(1,6) 1.4051 estimate D2E/DX2 ! ! R4 R(1,8) 1.102 estimate D2E/DX2 ! ! R5 R(2,3) 1.1993 estimate D2E/DX2 ! ! R6 R(2,4) 1.1131 estimate D2E/DX2 ! ! R7 R(6,7) 0.9624 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.5685 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.3773 estimate D2E/DX2 ! ! A3 A(2,1,8) 106.5685 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.6435 estimate D2E/DX2 ! ! A5 A(5,1,8) 106.6175 estimate D2E/DX2 ! ! A6 A(6,1,8) 112.6435 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.819 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.7689 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.4121 estimate D2E/DX2 ! ! A10 A(1,6,7) 108.9958 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 56.7831 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -123.2169 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -56.7831 estimate D2E/DX2 ! ! D6 D(8,1,2,4) 123.2169 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,1,6,7) -60.324 estimate D2E/DX2 ! ! D9 D(8,1,6,7) 60.324 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= 36 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 1.508483 3 8 0 0.972477 0.000000 2.210346 4 1 0 -1.026371 0.000000 1.939273 5 1 0 0.578613 -0.883646 -0.314244 6 8 0 -1.308403 0.000000 -0.512158 7 1 0 -1.268412 0.000000 -1.473760 8 1 0 0.578613 0.883646 -0.314244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508483 0.000000 3 O 2.414817 1.199302 0.000000 4 H 2.194133 1.113112 2.017145 0.000000 5 H 1.101986 2.106646 2.703611 2.904332 0.000000 6 O 1.405071 2.407262 3.551682 2.467602 2.093043 7 H 1.944438 3.240778 4.312103 3.421605 2.353043 8 H 1.101986 2.106646 2.703611 2.904332 1.767292 6 7 8 6 O 0.000000 7 H 0.962433 0.000000 8 H 2.093043 2.353043 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 0.000000 0.712394 -0.000000 2 6 0 -0.253103 -0.774704 0.000000 3 8 0 -1.329557 -1.303449 0.000000 4 1 0 0.686437 -1.371598 0.000000 5 1 0 -0.517685 1.119266 0.883646 6 8 0 1.375788 0.997759 -0.000000 7 1 0 1.497708 1.952439 -0.000000 8 1 0 -0.517685 1.119266 -0.883646 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0646814 4.2851820 3.9763704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8205675076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.26D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.119873501 A.U. after 11 cycles NFock= 11 Conv=0.76D-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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15503 -19.13899 -10.27374 -10.24559 -1.07390 Alpha occ. eigenvalues -- -1.05777 -0.75234 -0.59799 -0.55032 -0.49172 Alpha occ. eigenvalues -- -0.48146 -0.45495 -0.39673 -0.38478 -0.30848 Alpha occ. eigenvalues -- -0.27461 Alpha virt. eigenvalues -- -0.04848 -0.01496 0.02228 0.02923 0.04039 Alpha virt. eigenvalues -- 0.06627 0.07689 0.08803 0.12889 0.13629 Alpha virt. eigenvalues -- 0.15515 0.16551 0.16709 0.18556 0.21415 Alpha virt. eigenvalues -- 0.22003 0.22734 0.23869 0.25036 0.27461 Alpha virt. eigenvalues -- 0.30017 0.30829 0.34658 0.39902 0.44116 Alpha virt. eigenvalues -- 0.45508 0.50425 0.51115 0.51917 0.57080 Alpha virt. eigenvalues -- 0.58671 0.60198 0.60653 0.63484 0.64422 Alpha virt. eigenvalues -- 0.77515 0.77971 0.84266 0.92567 0.95800 Alpha virt. eigenvalues -- 0.97761 0.99132 1.00700 1.04354 1.09263 Alpha virt. eigenvalues -- 1.09339 1.11679 1.11700 1.19377 1.22047 Alpha virt. eigenvalues -- 1.32079 1.35366 1.40983 1.48038 1.50812 Alpha virt. eigenvalues -- 1.52118 1.52698 1.61050 1.66725 1.72367 Alpha virt. eigenvalues -- 1.74287 1.84241 1.89288 1.95784 2.01000 Alpha virt. eigenvalues -- 2.05168 2.07238 2.19631 2.24444 2.27833 Alpha virt. eigenvalues -- 2.29902 2.33385 2.44880 2.49357 2.57438 Alpha virt. eigenvalues -- 2.62076 2.66660 2.71507 2.77787 2.82043 Alpha virt. eigenvalues -- 2.95612 3.04538 3.15241 3.25914 3.29062 Alpha virt. eigenvalues -- 3.32000 3.36735 3.45298 3.45371 3.47391 Alpha virt. eigenvalues -- 3.57584 3.66264 3.86187 3.96718 4.14988 Alpha virt. eigenvalues -- 4.34490 4.97396 5.01579 5.12780 5.37851 Alpha virt. eigenvalues -- 5.81525 5.98741 6.77162 6.82053 6.85016 Alpha virt. eigenvalues -- 6.96454 6.97483 7.01928 7.10102 7.19834 Alpha virt. eigenvalues -- 7.20436 7.29439 23.90485 24.04817 49.90678 Alpha virt. eigenvalues -- 49.94652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806408 0.327660 -0.059337 -0.075805 0.427917 0.232557 2 C 0.327660 4.832910 0.390288 0.404678 -0.052256 -0.076680 3 O -0.059337 0.390288 8.075718 -0.064675 0.001783 0.004750 4 H -0.075805 0.404678 -0.064675 0.616376 0.004519 0.014471 5 H 0.427917 -0.052256 0.001783 0.004519 0.578434 -0.042047 6 O 0.232557 -0.076680 0.004750 0.014471 -0.042047 8.082563 7 H -0.021583 0.016285 -0.000422 -0.000491 -0.006764 0.261487 8 H 0.427917 -0.052256 0.001783 0.004519 -0.043904 -0.042047 7 8 1 C -0.021583 0.427917 2 C 0.016285 -0.052256 3 O -0.000422 0.001783 4 H -0.000491 0.004519 5 H -0.006764 -0.043904 6 O 0.261487 -0.042047 7 H 0.477985 -0.006764 8 H -0.006764 0.578434 Mulliken charges: 1 1 C -0.065735 2 C 0.209369 3 O -0.349888 4 H 0.096408 5 H 0.132317 6 O -0.435056 7 H 0.280266 8 H 0.132317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198900 2 C 0.305777 3 O -0.349888 6 O -0.154790 Electronic spatial extent (au): = 308.0271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1499 Y= 2.8882 Z= -0.0000 Tot= 3.1087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3888 YY= -20.9578 ZZ= -23.5029 XY= -1.9605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7723 YY= 3.6587 ZZ= 1.1136 XY= -1.9605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0657 YYY= 17.1560 ZZZ= 0.0000 XYY= 12.5208 XXY= 7.4653 XXZ= -0.0000 XZZ= -1.1881 YZZ= 0.3570 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.9954 YYYY= -158.8794 ZZZZ= -28.8482 XXXY= -56.0705 XXXZ= 0.0000 YYYX= -44.0651 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.8073 XXZZ= -33.0603 YYZZ= -33.9336 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -19.3559 N-N= 1.158205675076D+02 E-N=-7.697702642783D+02 KE= 2.283274412017D+02 Symmetry A' KE= 2.178487748423D+02 Symmetry A" KE= 1.047866635931D+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 0.021735871 0.000000000 -0.003669230 2 6 -0.019900056 -0.000000000 0.003505192 3 8 0.006471166 0.000000000 -0.003050869 4 1 0.000908519 0.000000000 0.001129425 5 1 -0.001721008 0.001041935 -0.000683013 6 8 -0.005242249 0.000000000 0.002788541 7 1 -0.000531234 0.000000000 0.000662967 8 1 -0.001721008 -0.001041935 -0.000683013 ------------------------------------------------------------------- Cartesian Forces: Max 0.021735871 RMS 0.006430726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012001972 RMS 0.003987725 Search for a local minimum. Step number 1 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00654 0.00654 0.01625 0.06210 0.07723 Eigenvalues --- 0.11419 0.14062 0.16000 0.16000 0.22000 Eigenvalues --- 0.22052 0.31503 0.32273 0.33463 0.33463 Eigenvalues --- 0.44790 0.54953 1.05175 RFO step: Lambda=-1.87219249D-03 EMin= 6.53735749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02509375 RMS(Int)= 0.00044229 Iteration 2 RMS(Cart)= 0.00065309 RMS(Int)= 0.00017671 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017671 ClnCor: largest displacement from symmetrization is 7.49D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 0.00158 0.00000 0.00500 0.00500 2.85562 R2 2.08245 -0.00154 0.00000 -0.00459 -0.00459 2.07786 R3 2.65520 0.00412 0.00000 0.00916 0.00916 2.66436 R4 2.08245 -0.00154 0.00000 -0.00459 -0.00459 2.07786 R5 2.26635 0.00346 0.00000 0.00329 0.00329 2.26964 R6 2.10348 -0.00040 0.00000 -0.00123 -0.00123 2.10224 R7 1.81874 -0.00068 0.00000 -0.00124 -0.00124 1.81749 A1 1.85997 0.00447 0.00000 0.02234 0.02200 1.88197 A2 1.94390 -0.01200 0.00000 -0.05745 -0.05751 1.88639 A3 1.85997 0.00447 0.00000 0.02234 0.02200 1.88197 A4 1.96600 0.00218 0.00000 0.00273 0.00280 1.96880 A5 1.86083 -0.00061 0.00000 0.01200 0.01154 1.87236 A6 1.96600 0.00218 0.00000 0.00273 0.00280 1.96880 A7 2.19596 -0.01044 0.00000 -0.04704 -0.04704 2.14892 A8 1.96819 0.00668 0.00000 0.03257 0.03257 2.00076 A9 2.11904 0.00375 0.00000 0.01447 0.01447 2.13351 A10 1.90234 0.00091 0.00000 0.00565 0.00565 1.90799 D1 0.99105 0.00168 0.00000 0.01698 0.01725 1.00830 D2 -2.15054 0.00168 0.00000 0.01698 0.01725 -2.13329 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99105 -0.00168 0.00000 -0.01698 -0.01725 -1.00830 D6 2.15054 -0.00168 0.00000 -0.01698 -0.01725 2.13329 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.05285 -0.00120 0.00000 -0.00984 -0.00966 -1.06252 D9 1.05285 0.00120 0.00000 0.00984 0.00966 1.06252 Item Value Threshold Converged? Maximum Force 0.012002 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.051682 0.001800 NO RMS Displacement 0.025448 0.001200 NO Predicted change in Energy=-9.469430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027349 -0.000000 -0.005733 2 6 0 -0.022120 -0.000000 1.504585 3 8 0 0.961714 -0.000000 2.193474 4 1 0 -1.047964 0.000000 1.934944 5 1 0 0.596300 -0.885474 -0.323941 6 8 0 -1.297890 0.000000 -0.486987 7 1 0 -1.287171 0.000000 -1.448704 8 1 0 0.596300 0.885474 -0.323941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511128 0.000000 3 O 2.389466 1.201040 0.000000 4 H 2.218676 1.112459 2.026239 0.000000 5 H 1.099557 2.123679 2.693505 2.930909 0.000000 6 O 1.409916 2.365153 3.505807 2.434792 2.097285 7 H 1.951955 3.212828 4.280530 3.392092 2.365717 8 H 1.099557 2.123679 2.693505 2.930909 1.770948 6 7 8 6 O 0.000000 7 H 0.961776 0.000000 8 H 2.097285 2.365717 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 0.000000 0.723252 -0.000000 2 6 0 -0.256677 -0.765917 -0.000000 3 8 0 -1.359398 -1.241840 -0.000000 4 1 0 0.661070 -1.394651 0.000000 5 1 0 -0.492932 1.149842 0.885474 6 8 0 1.395139 0.926848 0.000000 7 1 0 1.578934 1.870899 0.000000 8 1 0 -0.492932 1.149842 -0.885474 --------------------------------------------------------------------- Rotational constants (GHZ): 39.0327376 4.3998802 4.0544247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.1289032076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.31D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385468/Gau-88828.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999854 0.000000 0.000000 0.017101 Ang= 1.96 deg. Initial guess orbital symmetries: Occupied (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') 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=58322041. 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) = -229.120814298 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0035 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 0.006357776 0.000000000 0.000648310 2 6 -0.002936206 -0.000000000 0.000633691 3 8 0.001862605 -0.000000000 0.001927512 4 1 0.001619162 0.000000000 -0.000570531 5 1 -0.001246866 0.000366088 0.000161450 6 8 -0.003612299 0.000000000 -0.002565502 7 1 -0.000797306 0.000000000 -0.000396381 8 1 -0.001246866 -0.000366088 0.000161450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357776 RMS 0.001869148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005155909 RMS 0.001365344 Search for a local minimum. Step number 2 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.41D-04 DEPred=-9.47D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 5.0454D-01 2.9210D-01 Trust test= 9.94D-01 RLast= 9.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00654 0.01625 0.06603 0.07419 Eigenvalues --- 0.10962 0.13832 0.15605 0.16043 0.21929 Eigenvalues --- 0.23384 0.31712 0.32790 0.33463 0.33518 Eigenvalues --- 0.45381 0.55007 1.04664 RFO step: Lambda=-1.31840755D-04 EMin= 6.53735749D-03 Quartic linear search produced a step of -0.00338. Iteration 1 RMS(Cart)= 0.00526314 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 ClnCor: largest displacement from symmetrization is 5.44D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85562 0.00197 -0.00002 0.00660 0.00659 2.86220 R2 2.07786 -0.00099 0.00002 -0.00327 -0.00326 2.07460 R3 2.66436 0.00516 -0.00003 0.01214 0.01211 2.67647 R4 2.07786 -0.00099 0.00002 -0.00327 -0.00326 2.07460 R5 2.26964 0.00263 -0.00001 0.00273 0.00272 2.27236 R6 2.10224 -0.00171 0.00000 -0.00538 -0.00538 2.09686 R7 1.81749 0.00039 0.00000 0.00061 0.00062 1.81811 A1 1.88197 -0.00006 -0.00007 0.00269 0.00261 1.88459 A2 1.88639 0.00108 0.00019 -0.00017 0.00002 1.88641 A3 1.88197 -0.00006 -0.00007 0.00269 0.00261 1.88459 A4 1.96880 -0.00076 -0.00001 -0.00576 -0.00577 1.96303 A5 1.87236 0.00060 -0.00004 0.00698 0.00692 1.87928 A6 1.96880 -0.00076 -0.00001 -0.00576 -0.00577 1.96303 A7 2.14892 0.00070 0.00016 -0.00026 -0.00010 2.14882 A8 2.00076 -0.00025 -0.00011 0.00145 0.00134 2.00210 A9 2.13351 -0.00046 -0.00005 -0.00119 -0.00124 2.13227 A10 1.90799 0.00146 -0.00002 0.00949 0.00947 1.91746 D1 1.00830 0.00032 -0.00006 0.00545 0.00540 1.01370 D2 -2.13329 0.00032 -0.00006 0.00545 0.00540 -2.12789 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00830 -0.00032 0.00006 -0.00545 -0.00540 -1.01370 D6 2.13329 -0.00032 0.00006 -0.00545 -0.00540 2.12789 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.06252 0.00018 0.00003 -0.00027 -0.00024 -1.06275 D9 1.06252 -0.00018 -0.00003 0.00027 0.00024 1.06275 Item Value Threshold Converged? Maximum Force 0.005156 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.013146 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-6.597233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031933 -0.000000 -0.005431 2 6 0 -0.021367 -0.000000 1.508243 3 8 0 0.962022 -0.000000 2.200275 4 1 0 -1.045065 0.000000 1.936359 5 1 0 0.595625 -0.886332 -0.324656 6 8 0 -1.298127 0.000000 -0.492172 7 1 0 -1.294128 0.000000 -1.454266 8 1 0 0.595625 0.886332 -0.324656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514612 0.000000 3 O 2.393785 1.202481 0.000000 4 H 2.220467 1.109613 2.024364 0.000000 5 H 1.097833 2.127389 2.700946 2.930808 0.000000 6 O 1.416325 2.373136 3.515330 2.441680 2.097604 7 H 1.964067 3.224342 4.294867 3.399760 2.373345 8 H 1.097833 2.127389 2.700946 2.930808 1.772663 6 7 8 6 O 0.000000 7 H 0.962102 0.000000 8 H 2.097604 2.373345 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 -0.000000 0.724672 0.000000 2 6 0 -0.260858 -0.767308 -0.000000 3 8 0 -1.366094 -1.241033 -0.000000 4 1 0 0.652186 -1.397857 -0.000000 5 1 0 -0.485497 1.153560 0.886332 6 8 0 1.401964 0.925855 0.000000 7 1 0 1.596998 1.867981 0.000000 8 1 0 -0.485497 1.153560 -0.886332 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9557185 4.3755735 4.0331491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8889142889 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.32D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385468/Gau-88828.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001667 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.120886872 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 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 0.001863408 0.000000000 0.000026891 2 6 -0.000241841 0.000000000 -0.000201945 3 8 0.000035550 0.000000000 0.000172717 4 1 0.000277307 0.000000000 -0.000172861 5 1 -0.000441382 0.000006981 0.000126652 6 8 -0.001510406 0.000000000 -0.000178509 7 1 0.000458746 -0.000000000 0.000100402 8 1 -0.000441382 -0.000006981 0.000126652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863408 RMS 0.000527008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014597 RMS 0.000301274 Search for a local minimum. Step number 3 out of a maximum of 36 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 DE= -7.26D-05 DEPred=-6.60D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2597D-02 Trust test= 1.10D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00654 0.01625 0.06436 0.06617 Eigenvalues --- 0.10972 0.13830 0.15980 0.18148 0.22110 Eigenvalues --- 0.23099 0.31687 0.32837 0.33352 0.33463 Eigenvalues --- 0.40741 0.55102 1.04842 RFO step: Lambda=-1.21543018D-05 EMin= 6.53735749D-03 Quartic linear search produced a step of 0.11859. Iteration 1 RMS(Cart)= 0.00179451 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 ClnCor: largest displacement from symmetrization is 4.44D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 -0.00020 0.00078 -0.00080 -0.00002 2.86218 R2 2.07460 -0.00027 -0.00039 -0.00089 -0.00128 2.07332 R3 2.67647 0.00101 0.00144 0.00240 0.00384 2.68030 R4 2.07460 -0.00027 -0.00039 -0.00089 -0.00128 2.07332 R5 2.27236 0.00013 0.00032 0.00012 0.00044 2.27280 R6 2.09686 -0.00032 -0.00064 -0.00102 -0.00166 2.09520 R7 1.81811 -0.00010 0.00007 -0.00023 -0.00016 1.81795 A1 1.88459 0.00001 0.00031 0.00038 0.00069 1.88527 A2 1.88641 -0.00001 0.00000 -0.00149 -0.00149 1.88492 A3 1.88459 0.00001 0.00031 0.00038 0.00069 1.88527 A4 1.96303 -0.00014 -0.00068 -0.00157 -0.00226 1.96077 A5 1.87928 0.00028 0.00082 0.00400 0.00481 1.88409 A6 1.96303 -0.00014 -0.00068 -0.00157 -0.00226 1.96077 A7 2.14882 0.00022 -0.00001 0.00050 0.00049 2.14931 A8 2.00210 -0.00016 0.00016 -0.00054 -0.00038 2.00171 A9 2.13227 -0.00005 -0.00015 0.00004 -0.00010 2.13217 A10 1.91746 -0.00083 0.00112 -0.00598 -0.00486 1.91260 D1 1.01370 0.00017 0.00064 0.00254 0.00319 1.01688 D2 -2.12789 0.00017 0.00064 0.00254 0.00319 -2.12471 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -1.01370 -0.00017 -0.00064 -0.00254 -0.00319 -1.01688 D6 2.12789 -0.00017 -0.00064 -0.00254 -0.00319 2.12471 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.06275 -0.00008 -0.00003 -0.00145 -0.00148 -1.06423 D9 1.06275 0.00008 0.00003 0.00145 0.00148 1.06423 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.004801 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-6.858041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033136 -0.000000 -0.005481 2 6 0 -0.020930 -0.000000 1.508154 3 8 0 0.961961 -0.000000 2.201299 4 1 0 -1.044198 0.000000 1.935020 5 1 0 0.593722 -0.887339 -0.325046 6 8 0 -1.299310 0.000000 -0.491608 7 1 0 -1.291587 0.000000 -1.453595 8 1 0 0.593722 0.887339 -0.325046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514600 0.000000 3 O 2.394283 1.202716 0.000000 4 H 2.219502 1.108734 2.023753 0.000000 5 H 1.097155 2.127390 2.702848 2.928831 0.000000 6 O 1.418356 2.373458 3.516403 2.440001 2.097305 7 H 1.962633 3.222814 4.293802 3.397634 2.369681 8 H 1.097155 2.127390 2.702848 2.928831 1.774679 6 7 8 6 O 0.000000 7 H 0.962019 0.000000 8 H 2.097305 2.369681 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 -0.000000 0.725291 0.000000 2 6 0 -0.262393 -0.766406 -0.000000 3 8 0 -1.368102 -1.239623 -0.000000 4 1 0 0.649520 -1.397046 -0.000000 5 1 0 -0.481729 1.154612 0.887339 6 8 0 1.404477 0.923222 0.000000 7 1 0 1.597295 1.865719 0.000000 8 1 0 -0.481729 1.154612 -0.887339 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9144384 4.3737535 4.0313920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8622464494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.32D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385468/Gau-88828.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000796 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.120894816 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 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 0.000254195 -0.000000000 0.000267732 2 6 0.000451140 0.000000000 -0.000143001 3 8 -0.000205022 -0.000000000 -0.000072527 4 1 -0.000154375 -0.000000000 0.000027855 5 1 -0.000033828 -0.000046343 -0.000005011 6 8 -0.000373615 0.000000000 -0.000003946 7 1 0.000095333 0.000000000 -0.000066092 8 1 -0.000033828 0.000046343 -0.000005011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451140 RMS 0.000157039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285579 RMS 0.000098226 Search for a local minimum. Step number 4 out of a maximum of 36 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 DE= -7.94D-06 DEPred=-6.86D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 5.0454D-01 3.3732D-02 Trust test= 1.16D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00654 0.00654 0.01625 0.06082 0.06639 Eigenvalues --- 0.10920 0.13821 0.15988 0.16610 0.21962 Eigenvalues --- 0.23493 0.31156 0.32705 0.33463 0.34797 Eigenvalues --- 0.38897 0.55222 1.06395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.73342288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19051 -0.19051 Iteration 1 RMS(Cart)= 0.00046524 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.66D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86218 -0.00019 -0.00000 -0.00059 -0.00059 2.86159 R2 2.07332 0.00002 -0.00024 0.00021 -0.00003 2.07329 R3 2.68030 0.00029 0.00073 0.00036 0.00109 2.68140 R4 2.07332 0.00002 -0.00024 0.00021 -0.00003 2.07329 R5 2.27280 -0.00021 0.00008 -0.00025 -0.00017 2.27264 R6 2.09520 0.00015 -0.00032 0.00072 0.00040 2.09560 R7 1.81795 0.00007 -0.00003 0.00017 0.00014 1.81809 A1 1.88527 -0.00001 0.00013 -0.00001 0.00012 1.88540 A2 1.88492 0.00005 -0.00028 0.00034 0.00005 1.88498 A3 1.88527 -0.00001 0.00013 -0.00001 0.00012 1.88540 A4 1.96077 -0.00004 -0.00043 -0.00011 -0.00054 1.96023 A5 1.88409 0.00004 0.00092 -0.00009 0.00083 1.88492 A6 1.96077 -0.00004 -0.00043 -0.00011 -0.00054 1.96023 A7 2.14931 0.00011 0.00009 0.00044 0.00053 2.14984 A8 2.00171 -0.00009 -0.00007 -0.00042 -0.00049 2.00122 A9 2.13217 -0.00002 -0.00002 -0.00002 -0.00004 2.13213 A10 1.91260 -0.00017 -0.00092 -0.00035 -0.00127 1.91133 D1 1.01688 0.00002 0.00061 -0.00006 0.00055 1.01743 D2 -2.12471 0.00002 0.00061 -0.00006 0.00055 -2.12416 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01688 -0.00002 -0.00061 0.00006 -0.00055 -1.01743 D6 2.12471 -0.00002 -0.00061 0.00006 -0.00055 2.12416 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.06423 0.00000 -0.00028 0.00014 -0.00014 -1.06437 D9 1.06423 -0.00000 0.00028 -0.00014 0.00014 1.06437 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-4.866759D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4184 -DE/DX = 0.0003 ! ! R4 R(1,8) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2027 -DE/DX = -0.0002 ! ! R6 R(2,4) 1.1087 -DE/DX = 0.0002 ! ! R7 R(6,7) 0.962 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0183 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9982 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 108.0183 -DE/DX = 0.0 ! ! A4 A(5,1,6) 112.3441 -DE/DX = 0.0 ! ! A5 A(5,1,8) 107.9506 -DE/DX = 0.0 ! ! A6 A(6,1,8) 112.3441 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.1462 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 114.6896 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 122.1642 -DE/DX = 0.0 ! ! A10 A(1,6,7) 109.5839 -DE/DX = -0.0002 ! ! D1 D(5,1,2,3) 58.2631 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.7369 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -58.2631 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 121.7369 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -60.9761 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 60.9761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033136 -0.000000 -0.005481 2 6 0 -0.020930 -0.000000 1.508154 3 8 0 0.961961 -0.000000 2.201299 4 1 0 -1.044198 0.000000 1.935020 5 1 0 0.593722 -0.887339 -0.325046 6 8 0 -1.299310 0.000000 -0.491608 7 1 0 -1.291587 0.000000 -1.453595 8 1 0 0.593722 0.887339 -0.325046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514600 0.000000 3 O 2.394283 1.202716 0.000000 4 H 2.219502 1.108734 2.023753 0.000000 5 H 1.097155 2.127390 2.702848 2.928831 0.000000 6 O 1.418356 2.373458 3.516403 2.440001 2.097305 7 H 1.962633 3.222814 4.293802 3.397634 2.369681 8 H 1.097155 2.127390 2.702848 2.928831 1.774679 6 7 8 6 O 0.000000 7 H 0.962019 0.000000 8 H 2.097305 2.369681 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 0.000000 0.725291 0.000000 2 6 0 -0.262393 -0.766406 0.000000 3 8 0 -1.368102 -1.239623 0.000000 4 1 0 0.649520 -1.397046 0.000000 5 1 0 -0.481729 1.154612 0.887339 6 8 0 1.404477 0.923222 0.000000 7 1 0 1.597295 1.865719 0.000000 8 1 0 -0.481729 1.154612 -0.887339 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9144384 4.3737535 4.0313920 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15224 -19.13820 -10.27348 -10.24454 -1.07155 Alpha occ. eigenvalues -- -1.05198 -0.74922 -0.60030 -0.54394 -0.49109 Alpha occ. eigenvalues -- -0.48217 -0.45192 -0.39492 -0.38364 -0.30810 Alpha occ. eigenvalues -- -0.27509 Alpha virt. eigenvalues -- -0.04963 -0.01393 0.02246 0.02892 0.04076 Alpha virt. eigenvalues -- 0.06622 0.07691 0.08817 0.12619 0.13660 Alpha virt. eigenvalues -- 0.15489 0.16398 0.16782 0.18682 0.21340 Alpha virt. eigenvalues -- 0.21976 0.22786 0.24006 0.25030 0.27510 Alpha virt. eigenvalues -- 0.30016 0.30977 0.34259 0.39954 0.44376 Alpha virt. eigenvalues -- 0.45295 0.50201 0.50938 0.51962 0.57286 Alpha virt. eigenvalues -- 0.58772 0.60070 0.60987 0.63234 0.64596 Alpha virt. eigenvalues -- 0.77796 0.77850 0.84529 0.92153 0.97276 Alpha virt. eigenvalues -- 0.98145 0.99164 1.00554 1.04570 1.09468 Alpha virt. eigenvalues -- 1.09606 1.10951 1.12903 1.18435 1.22186 Alpha virt. eigenvalues -- 1.31302 1.34280 1.40043 1.47814 1.50312 Alpha virt. eigenvalues -- 1.51958 1.52351 1.61113 1.66454 1.74000 Alpha virt. eigenvalues -- 1.74093 1.83945 1.89049 1.94626 1.99792 Alpha virt. eigenvalues -- 2.06051 2.06977 2.19435 2.24217 2.27251 Alpha virt. eigenvalues -- 2.29594 2.34081 2.45558 2.49603 2.56743 Alpha virt. eigenvalues -- 2.60452 2.66975 2.71049 2.77677 2.81323 Alpha virt. eigenvalues -- 2.95195 3.04695 3.15585 3.25310 3.29929 Alpha virt. eigenvalues -- 3.32195 3.35975 3.44313 3.46575 3.48882 Alpha virt. eigenvalues -- 3.57267 3.64714 3.85961 3.96489 4.16110 Alpha virt. eigenvalues -- 4.34468 4.97438 5.01565 5.12248 5.35783 Alpha virt. eigenvalues -- 5.81409 5.96887 6.77003 6.82132 6.85045 Alpha virt. eigenvalues -- 6.96397 6.97498 7.00843 7.10823 7.19537 Alpha virt. eigenvalues -- 7.20592 7.29703 23.89761 24.05445 49.90629 Alpha virt. eigenvalues -- 49.94793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792061 0.338692 -0.068656 -0.071744 0.426493 0.225429 2 C 0.338692 4.812185 0.398627 0.405724 -0.047718 -0.078499 3 O -0.068656 0.398627 8.079174 -0.061503 0.001105 0.004471 4 H -0.071744 0.405724 -0.061503 0.604751 0.003828 0.013939 5 H 0.426493 -0.047718 0.001105 0.003828 0.577205 -0.040453 6 O 0.225429 -0.078499 0.004471 0.013939 -0.040453 8.098559 7 H -0.016666 0.013741 -0.000325 -0.000509 -0.006544 0.256282 8 H 0.426493 -0.047718 0.001105 0.003828 -0.044620 -0.040453 7 8 1 C -0.016666 0.426493 2 C 0.013741 -0.047718 3 O -0.000325 0.001105 4 H -0.000509 0.003828 5 H -0.006544 -0.044620 6 O 0.256282 -0.040453 7 H 0.483251 -0.006544 8 H -0.006544 0.577205 Mulliken charges: 1 1 C -0.052102 2 C 0.204966 3 O -0.353999 4 H 0.101687 5 H 0.130703 6 O -0.439275 7 H 0.277316 8 H 0.130703 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209304 2 C 0.306653 3 O -0.353999 6 O -0.161959 Electronic spatial extent (au): = 304.9589 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2811 Y= 2.7899 Z= -0.0000 Tot= 3.0700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3423 YY= -20.7947 ZZ= -23.4791 XY= -1.6901 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8036 YY= 3.7440 ZZ= 1.0596 XY= -1.6901 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2764 YYY= 15.0228 ZZZ= -0.0000 XYY= 12.4963 XXY= 8.3761 XXZ= 0.0000 XZZ= -1.2061 YZZ= 0.4436 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.4377 YYYY= -151.6858 ZZZZ= -28.7664 XXXY= -52.6103 XXXZ= -0.0000 YYYX= -43.5240 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.0971 XXZZ= -34.2914 YYZZ= -32.0641 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -18.8567 N-N= 1.158622464494D+02 E-N=-7.698962018889D+02 KE= 2.283138548822D+02 Symmetry A' KE= 2.178487538975D+02 Symmetry A" KE= 1.046510098473D+01 B after Tr= -0.005823 -0.000000 -0.003507 Rot= 0.999999 0.000000 -0.001055 -0.000000 Ang= -0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51459979 B2=1.20271574 B3=1.10873396 B4=1.09715548 B5=1.41835557 B6=0.96201861 B7=1.09715548 A1=123.14617775 A2=122.16417959 A3=108.01827018 A4=107.99818686 A5=109.58393151 A6=108.01827018 D1=180. D2=58.26310931 D3=180. D4=180. D5=-58.26310931 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 anti,anti hydroxyaceta l Cs\\0,1\C,0.0331361385,0.,-0.0054807854\C,-0.0209301126,0.,1.5081537 062\O,0.9619611158,0.,2.2012987074\H,-1.0441975969,0.,1.9350197835\H,0 .593722448,-0.8873394885,-0.3250457638\O,-1.2993101023,0.,-0.491607862 5\H,-1.2915872495,0.,-1.4535954699\H,0.593722448,0.8873394885,-0.32504 57638\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229.1208948\RMSD=4.035e -09\RMSF=1.570e-04\Dipole=-0.2643363,0.,-1.178557\Quadrupole=-2.783683 2,0.7877988,1.9958844,0.,-2.44216,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 2 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:42:16 2026. 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-1704971/385468/Gau-88828.chk" --------------------------------- C2H4O2 anti,anti hydroxyacetal Cs --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0331361385,0.,-0.0054807854 C,0,-0.0209301126,0.,1.5081537062 O,0,0.9619611158,0.,2.2012987074 H,0,-1.0441975969,0.,1.9350197835 H,0,0.593722448,-0.8873394885,-0.3250457638 O,0,-1.2993101023,0.,-0.4916078625 H,0,-1.2915872495,0.,-1.4535954699 H,0,0.593722448,0.8873394885,-0.3250457638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4184 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2027 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1087 calculate D2E/DX2 analytically ! ! R7 R(6,7) 0.962 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0183 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 107.9982 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.0183 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 112.3441 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 107.9506 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 112.3441 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.1462 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.6896 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.1642 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 109.5839 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 58.2631 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -121.7369 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -58.2631 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) 121.7369 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) -60.9761 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,7) 60.9761 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 0.033136 -0.000000 -0.005481 2 6 0 -0.020930 -0.000000 1.508154 3 8 0 0.961961 -0.000000 2.201299 4 1 0 -1.044198 0.000000 1.935020 5 1 0 0.593722 -0.887339 -0.325046 6 8 0 -1.299310 0.000000 -0.491608 7 1 0 -1.291587 0.000000 -1.453595 8 1 0 0.593722 0.887339 -0.325046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514600 0.000000 3 O 2.394283 1.202716 0.000000 4 H 2.219502 1.108734 2.023753 0.000000 5 H 1.097155 2.127390 2.702848 2.928831 0.000000 6 O 1.418356 2.373458 3.516403 2.440001 2.097305 7 H 1.962633 3.222814 4.293802 3.397634 2.369681 8 H 1.097155 2.127390 2.702848 2.928831 1.774679 6 7 8 6 O 0.000000 7 H 0.962019 0.000000 8 H 2.097305 2.369681 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 -0.000000 0.725291 0.000000 2 6 0 -0.262393 -0.766406 -0.000000 3 8 0 -1.368102 -1.239623 -0.000000 4 1 0 0.649520 -1.397046 -0.000000 5 1 0 -0.481729 1.154612 0.887339 6 8 0 1.404477 0.923222 0.000000 7 1 0 1.597295 1.865719 0.000000 8 1 0 -0.481729 1.154612 -0.887339 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9144384 4.3737535 4.0313920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8622464494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 132 RedAO= T EigKep= 1.32D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385468/Gau-88828.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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) = -229.120894816 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.35157452D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=58325762. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 2.66D+01 2.68D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 1.07D+01 1.02D+00. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.09D-01 6.28D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 3.06D-04 4.33D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.12D-06 3.04D-04. 18 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 1.94D-09 9.09D-06. 5 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 1.63D-12 2.37D-07. 2 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 1.74D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 145 with 24 vectors. Isotropic polarizability for W= 0.000000 32.67 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15224 -19.13820 -10.27348 -10.24454 -1.07155 Alpha occ. eigenvalues -- -1.05198 -0.74922 -0.60030 -0.54394 -0.49109 Alpha occ. eigenvalues -- -0.48217 -0.45192 -0.39492 -0.38364 -0.30810 Alpha occ. eigenvalues -- -0.27509 Alpha virt. eigenvalues -- -0.04963 -0.01393 0.02246 0.02892 0.04076 Alpha virt. eigenvalues -- 0.06622 0.07691 0.08817 0.12619 0.13660 Alpha virt. eigenvalues -- 0.15489 0.16398 0.16782 0.18682 0.21340 Alpha virt. eigenvalues -- 0.21976 0.22786 0.24006 0.25030 0.27510 Alpha virt. eigenvalues -- 0.30016 0.30977 0.34259 0.39954 0.44376 Alpha virt. eigenvalues -- 0.45295 0.50201 0.50938 0.51962 0.57286 Alpha virt. eigenvalues -- 0.58772 0.60070 0.60987 0.63234 0.64596 Alpha virt. eigenvalues -- 0.77796 0.77850 0.84529 0.92153 0.97276 Alpha virt. eigenvalues -- 0.98145 0.99164 1.00554 1.04570 1.09468 Alpha virt. eigenvalues -- 1.09606 1.10951 1.12903 1.18435 1.22186 Alpha virt. eigenvalues -- 1.31302 1.34280 1.40043 1.47814 1.50312 Alpha virt. eigenvalues -- 1.51958 1.52351 1.61113 1.66454 1.74000 Alpha virt. eigenvalues -- 1.74093 1.83945 1.89049 1.94626 1.99792 Alpha virt. eigenvalues -- 2.06051 2.06977 2.19435 2.24217 2.27251 Alpha virt. eigenvalues -- 2.29594 2.34081 2.45558 2.49603 2.56743 Alpha virt. eigenvalues -- 2.60452 2.66975 2.71049 2.77677 2.81323 Alpha virt. eigenvalues -- 2.95195 3.04695 3.15585 3.25310 3.29929 Alpha virt. eigenvalues -- 3.32195 3.35975 3.44313 3.46575 3.48882 Alpha virt. eigenvalues -- 3.57267 3.64714 3.85961 3.96489 4.16110 Alpha virt. eigenvalues -- 4.34468 4.97438 5.01565 5.12248 5.35783 Alpha virt. eigenvalues -- 5.81409 5.96887 6.77003 6.82132 6.85045 Alpha virt. eigenvalues -- 6.96397 6.97498 7.00843 7.10823 7.19537 Alpha virt. eigenvalues -- 7.20592 7.29703 23.89761 24.05445 49.90629 Alpha virt. eigenvalues -- 49.94793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792062 0.338692 -0.068656 -0.071744 0.426493 0.225429 2 C 0.338692 4.812185 0.398627 0.405724 -0.047718 -0.078499 3 O -0.068656 0.398627 8.079174 -0.061503 0.001105 0.004471 4 H -0.071744 0.405724 -0.061503 0.604751 0.003828 0.013939 5 H 0.426493 -0.047718 0.001105 0.003828 0.577205 -0.040453 6 O 0.225429 -0.078499 0.004471 0.013939 -0.040453 8.098559 7 H -0.016666 0.013741 -0.000325 -0.000509 -0.006544 0.256282 8 H 0.426493 -0.047718 0.001105 0.003828 -0.044620 -0.040453 7 8 1 C -0.016666 0.426493 2 C 0.013741 -0.047718 3 O -0.000325 0.001105 4 H -0.000509 0.003828 5 H -0.006544 -0.044620 6 O 0.256282 -0.040453 7 H 0.483251 -0.006544 8 H -0.006544 0.577205 Mulliken charges: 1 1 C -0.052102 2 C 0.204966 3 O -0.353999 4 H 0.101687 5 H 0.130703 6 O -0.439275 7 H 0.277316 8 H 0.130703 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209304 2 C 0.306653 3 O -0.353999 6 O -0.161959 APT charges: 1 1 C 0.336796 2 C 0.737217 3 O -0.644287 4 H -0.041958 5 H -0.029810 6 O -0.599704 7 H 0.271556 8 H -0.029810 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.277176 2 C 0.695259 3 O -0.644287 6 O -0.328148 Electronic spatial extent (au): = 304.9589 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2811 Y= 2.7899 Z= 0.0000 Tot= 3.0700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3423 YY= -20.7947 ZZ= -23.4791 XY= -1.6901 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8036 YY= 3.7440 ZZ= 1.0596 XY= -1.6901 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2764 YYY= 15.0228 ZZZ= 0.0000 XYY= 12.4963 XXY= 8.3761 XXZ= 0.0000 XZZ= -1.2061 YZZ= 0.4436 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.4377 YYYY= -151.6857 ZZZZ= -28.7664 XXXY= -52.6103 XXXZ= -0.0000 YYYX= -43.5240 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -49.0971 XXZZ= -34.2914 YYZZ= -32.0641 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -18.8567 N-N= 1.158622464494D+02 E-N=-7.698962027940D+02 KE= 2.283138551597D+02 Symmetry A' KE= 2.178487541948D+02 Symmetry A" KE= 1.046510096494D+01 Exact polarizability: 37.981 3.694 35.279 -0.000 -0.000 24.758 Approx polarizability: 53.477 5.025 44.590 0.000 -0.000 34.024 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 --- -13.5652 -3.8078 0.0009 0.0009 0.0013 6.6093 Low frequencies --- 75.8845 196.2629 325.7996 Diagonal vibrational polarizability: 5.2676054 6.1152317 240.6092291 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 -- 75.8336 196.2498 325.7993 Red. masses -- 2.8734 1.0793 4.0114 Frc consts -- 0.0097 0.0245 0.2509 IR Inten -- 33.2122 121.7823 16.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.13 -0.00 -0.00 -0.05 0.12 -0.24 -0.00 2 6 0.00 -0.00 0.24 0.00 -0.00 0.00 0.04 -0.22 -0.00 3 8 -0.00 0.00 -0.20 -0.00 0.00 0.02 -0.13 0.15 0.00 4 1 -0.00 -0.00 0.81 0.00 0.00 0.05 -0.16 -0.50 -0.00 5 1 0.20 0.00 0.25 -0.00 0.01 -0.05 0.00 -0.35 -0.01 6 8 0.00 0.00 -0.16 0.00 0.00 -0.05 0.05 0.25 0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 0.99 -0.36 0.34 -0.00 8 1 -0.20 -0.00 0.25 0.00 -0.01 -0.05 0.00 -0.35 0.01 4 5 6 A' A" A' Frequencies -- 542.9731 735.9608 989.2308 Red. masses -- 7.6326 1.2578 2.8675 Frc consts -- 1.3258 0.4014 1.6533 IR Inten -- 5.9854 0.1207 46.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.17 0.00 -0.00 -0.00 -0.11 0.04 -0.25 -0.00 2 6 0.32 0.01 0.00 0.00 0.00 -0.08 -0.10 0.29 0.00 3 8 0.20 0.40 -0.00 0.00 0.00 0.04 0.03 -0.03 -0.00 4 1 0.26 -0.07 -0.00 0.00 -0.00 0.60 0.04 0.50 -0.00 5 1 -0.29 -0.32 0.01 0.14 -0.49 0.22 0.03 -0.23 -0.02 6 8 -0.29 -0.22 -0.00 0.00 -0.00 0.04 0.05 -0.01 0.00 7 1 -0.12 -0.26 0.00 -0.00 0.00 -0.04 -0.68 0.14 -0.00 8 1 -0.29 -0.32 -0.01 -0.14 0.49 0.22 0.03 -0.23 0.02 7 8 9 A' A" A' Frequencies -- 1076.4371 1107.0438 1221.5818 Red. masses -- 6.3108 1.7746 1.1456 Frc consts -- 4.3084 1.2814 1.0072 IR Inten -- 74.7688 1.7157 81.9630 Atom AN X Y Z X Y Z X Y Z 1 6 0.51 0.05 0.00 -0.00 -0.00 0.17 0.05 -0.03 -0.00 2 6 -0.04 0.05 -0.00 -0.00 0.00 -0.19 -0.03 0.07 0.00 3 8 -0.00 -0.05 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.00 4 1 -0.16 -0.16 0.00 0.00 0.00 0.68 -0.04 0.06 -0.00 5 1 0.47 0.14 -0.03 -0.40 0.22 -0.16 -0.24 -0.36 0.00 6 8 -0.39 -0.03 -0.00 0.00 0.00 -0.05 -0.03 0.04 0.00 7 1 -0.20 -0.09 0.00 0.00 0.00 -0.00 0.77 -0.13 0.00 8 1 0.47 0.14 0.03 0.40 -0.22 -0.16 -0.24 -0.36 -0.00 10 11 12 A" A' A' Frequencies -- 1244.8297 1375.3324 1426.6271 Red. masses -- 1.1048 1.2006 1.4325 Frc consts -- 1.0087 1.3381 1.7177 IR Inten -- 0.0168 9.6447 2.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.01 -0.07 -0.00 0.06 0.16 0.00 2 6 -0.00 0.00 -0.08 0.01 -0.07 0.00 0.02 -0.06 -0.00 3 8 0.00 -0.00 0.01 -0.06 0.02 0.00 -0.05 -0.00 -0.00 4 1 0.00 0.00 0.20 0.56 0.68 0.00 0.33 0.35 -0.00 5 1 0.54 0.43 0.05 0.20 0.17 -0.02 -0.18 -0.46 0.17 6 8 0.00 0.00 0.04 -0.03 0.03 0.00 0.02 -0.04 0.00 7 1 0.00 -0.00 0.02 0.27 -0.04 -0.00 -0.41 0.06 -0.00 8 1 -0.54 -0.43 0.05 0.20 0.17 0.02 -0.18 -0.46 -0.17 13 14 15 A' A' A' Frequencies -- 1479.0377 1808.5678 2912.5198 Red. masses -- 1.0920 10.5458 1.0850 Frc consts -- 1.4075 20.3235 5.4228 IR Inten -- 13.5077 170.4075 73.3056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.00 -0.05 -0.02 0.00 -0.00 -0.00 0.00 2 6 -0.01 0.02 0.00 0.65 0.33 -0.00 -0.07 0.05 -0.00 3 8 0.02 0.00 -0.00 -0.45 -0.20 -0.00 -0.00 -0.00 0.00 4 1 -0.09 -0.09 -0.00 0.04 -0.44 -0.00 0.80 -0.59 -0.00 5 1 0.51 -0.24 0.41 0.08 0.08 0.02 -0.00 0.01 0.01 6 8 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 1 0.11 -0.01 0.00 -0.03 -0.01 -0.00 0.01 0.00 0.00 8 1 0.51 -0.24 -0.41 0.08 0.08 -0.02 -0.00 0.01 -0.01 16 17 18 A' A" A' Frequencies -- 2992.8191 3027.2972 3852.4661 Red. masses -- 1.0548 1.1059 1.0669 Frc consts -- 5.5662 5.9716 9.3294 IR Inten -- 32.8816 17.4261 51.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.00 -0.00 0.00 -0.09 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 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.29 0.27 0.58 -0.30 0.29 0.57 0.00 0.00 0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.06 0.00 7 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.21 0.98 -0.00 8 1 -0.29 0.27 -0.58 0.30 -0.29 0.57 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 46.377162 412.629838 447.671975 X 0.727976 -0.685603 0.000000 Y 0.685603 0.727976 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.86760 0.20991 0.19348 Rotational constants (GHZ): 38.91444 4.37375 4.03139 Zero-point vibrational energy 157850.9 (Joules/Mol) 37.72727 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.11 282.36 468.75 781.22 1058.88 (Kelvin) 1423.28 1548.75 1592.79 1757.58 1791.03 1978.80 2052.60 2128.01 2602.13 4190.47 4306.00 4355.61 5542.84 Zero-point correction= 0.060122 (Hartree/Particle) Thermal correction to Energy= 0.065126 Thermal correction to Enthalpy= 0.066071 Thermal correction to Gibbs Free Energy= 0.032583 Sum of electronic and zero-point Energies= -229.060773 Sum of electronic and thermal Energies= -229.055768 Sum of electronic and thermal Enthalpies= -229.054824 Sum of electronic and thermal Free Energies= -229.088312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.867 14.963 70.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.664 Vibrational 39.090 9.001 8.621 Vibration 1 0.599 1.965 3.996 Vibration 2 0.636 1.845 2.168 Vibration 3 0.710 1.624 1.281 Vibration 4 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.103055D-14 -14.986930 -34.508681 Total V=0 0.464890D+13 12.667350 29.167652 Vib (Bot) 0.170178D-26 -26.769098 -61.638126 Vib (Bot) 1 0.271743D+01 0.434159 0.999688 Vib (Bot) 2 0.101747D+01 0.007522 0.017320 Vib (Bot) 3 0.574975D+00 -0.240351 -0.553429 Vib (Bot) 4 0.290970D+00 -0.536152 -1.234535 Vib (V=0) 0.767684D+01 0.885182 2.038207 Vib (V=0) 1 0.326305D+01 0.513624 1.182662 Vib (V=0) 2 0.163369D+01 0.213169 0.490840 Vib (V=0) 3 0.126197D+01 0.101049 0.232673 Vib (V=0) 4 0.107850D+01 0.032821 0.075572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.331328D+05 4.520258 10.408279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254193 -0.000000000 0.000267714 2 6 0.000451147 -0.000000000 -0.000142991 3 8 -0.000205018 -0.000000000 -0.000072524 4 1 -0.000154387 0.000000000 0.000027859 5 1 -0.000033828 -0.000046342 -0.000005010 6 8 -0.000373615 -0.000000000 -0.000003967 7 1 0.000095335 0.000000000 -0.000066071 8 1 -0.000033828 0.000046342 -0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451147 RMS 0.000157038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285578 RMS 0.000098224 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 --- 0.00066 0.00151 0.04698 0.05738 0.06700 Eigenvalues --- 0.09650 0.12177 0.12995 0.15733 0.18492 Eigenvalues --- 0.22636 0.27541 0.30252 0.31774 0.32378 Eigenvalues --- 0.38850 0.53389 0.86792 Angle between quadratic step and forces= 35.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052207 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.27D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86218 -0.00019 0.00000 -0.00080 -0.00080 2.86138 R2 2.07332 0.00002 0.00000 0.00000 0.00000 2.07333 R3 2.68030 0.00029 0.00000 0.00120 0.00120 2.68151 R4 2.07332 0.00002 0.00000 0.00000 0.00000 2.07333 R5 2.27280 -0.00021 0.00000 -0.00027 -0.00027 2.27253 R6 2.09520 0.00015 0.00000 0.00059 0.00059 2.09580 R7 1.81795 0.00007 0.00000 0.00016 0.00016 1.81811 A1 1.88527 -0.00001 0.00000 0.00029 0.00029 1.88557 A2 1.88492 0.00005 0.00000 0.00000 0.00000 1.88493 A3 1.88527 -0.00001 0.00000 0.00029 0.00029 1.88557 A4 1.96077 -0.00004 0.00000 -0.00060 -0.00060 1.96017 A5 1.88409 0.00004 0.00000 0.00067 0.00067 1.88477 A6 1.96077 -0.00004 0.00000 -0.00060 -0.00060 1.96017 A7 2.14931 0.00011 0.00000 0.00066 0.00066 2.14996 A8 2.00171 -0.00009 0.00000 -0.00066 -0.00066 2.00105 A9 2.13217 -0.00002 0.00000 -0.00000 -0.00000 2.13217 A10 1.91260 -0.00017 0.00000 -0.00141 -0.00141 1.91119 D1 1.01688 0.00002 0.00000 0.00055 0.00055 1.01743 D2 -2.12471 0.00002 0.00000 0.00055 0.00055 -2.12416 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01688 -0.00002 0.00000 -0.00055 -0.00055 -1.01743 D6 2.12471 -0.00002 0.00000 -0.00055 -0.00055 2.12416 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.06423 0.00000 0.00000 0.00000 0.00000 -1.06423 D9 1.06423 -0.00000 0.00000 -0.00000 -0.00000 1.06423 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-5.717610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4184 -DE/DX = 0.0003 ! ! R4 R(1,8) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2027 -DE/DX = -0.0002 ! ! R6 R(2,4) 1.1087 -DE/DX = 0.0002 ! ! R7 R(6,7) 0.962 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0183 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9982 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 108.0183 -DE/DX = 0.0 ! ! A4 A(5,1,6) 112.3441 -DE/DX = 0.0 ! ! A5 A(5,1,8) 107.9506 -DE/DX = 0.0 ! ! A6 A(6,1,8) 112.3441 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.1462 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 114.6896 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 122.1642 -DE/DX = 0.0 ! ! A10 A(1,6,7) 109.5839 -DE/DX = -0.0002 ! ! D1 D(5,1,2,3) 58.2631 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.7369 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -58.2631 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 121.7369 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -60.9761 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 60.9761 -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 0.120784D+01 0.307002D+01 0.102405D+02 x -0.264336D+00 -0.671875D+00 -0.224113D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.117856D+01 -0.299559D+01 -0.999222D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.326727D+02 0.484160D+01 0.538701D+01 aniso 0.136881D+02 0.202837D+01 0.225686D+01 xx 0.363590D+02 0.538784D+01 0.599478D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.247580D+02 0.366876D+01 0.408204D+01 zx 0.392411D+01 0.581493D+00 0.646998D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.369013D+02 0.546821D+01 0.608420D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06336693 0.00000000 -0.00359794 6 -0.66231758 0.00000000 -2.77225275 8 0.86338866 0.00000000 -4.45684634 1 -2.72567506 0.00000000 -3.13616719 1 1.22920288 1.67682861 0.35381245 8 -2.19250540 -0.00000000 1.44383678 1 -1.78041775 -0.00000000 3.21446721 1 1.22920288 -1.67682861 0.35381245 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120784D+01 0.307002D+01 0.102405D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120784D+01 0.307002D+01 0.102405D+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 0.326727D+02 0.484160D+01 0.538701D+01 aniso 0.136881D+02 0.202837D+01 0.225686D+01 xx 0.347090D+02 0.514334D+01 0.572274D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.247580D+02 0.366876D+01 0.408204D+01 zx -0.343240D+01 -0.508629D+00 -0.565927D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.385513D+02 0.571271D+01 0.635624D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 anti,anti hydroxyacetal Cs\\0,1\C,0.0331361385,0., -0.0054807854\C,-0.0209301126,0.,1.5081537062\O,0.9619611158,0.,2.2012 987074\H,-1.0441975969,0.,1.9350197835\H,0.593722448,-0.8873394885,-0. 3250457638\O,-1.2993101023,0.,-0.4916078625\H,-1.2915872495,0.,-1.4535 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FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 3 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:42:29 2026.