Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385471/Gau-94100.inp" -scrdir="/scratch/webmo-1704971/385471/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94102. 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; -------------------- C2H3O2(-1) glycolate -------------------- Symbolic Z-matrix: Charge = -1 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 1 B6 2 A5 3 D4 0 Variables: B1 1.5146 B2 1.20272 B3 1.10873 B4 1.09716 B5 1.41836 B6 1.09716 A1 123.14617 A2 122.16416 A3 108.01832 A4 107.99819 A5 108.01832 D1 180. D2 58.2631 D3 180. D4 -58.2631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 estimate D2E/DX2 ! ! R2 R(1,5) 1.0972 estimate D2E/DX2 ! ! R3 R(1,6) 1.4184 estimate D2E/DX2 ! ! R4 R(1,7) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.2027 estimate D2E/DX2 ! ! R6 R(2,4) 1.1087 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0183 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.9982 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.0183 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.3441 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.9506 estimate D2E/DX2 ! ! A6 A(6,1,7) 112.3441 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.1462 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.6897 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.1642 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 58.2631 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -121.7369 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(7,1,2,3) -58.2631 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 121.7369 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= 31 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 1.514599 3 8 0 1.007008 0.000000 2.172216 4 1 0 -1.007378 0.000000 1.977721 5 1 0 0.548822 -0.887339 -0.339373 6 8 0 -1.348950 0.000000 -0.438253 7 1 0 0.548822 0.887339 -0.339373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514599 0.000000 3 O 2.394283 1.202716 0.000000 4 H 2.219502 1.108734 2.023754 0.000000 5 H 1.097155 2.127390 2.702848 2.928831 0.000000 6 O 1.418356 2.373457 3.516403 2.440001 2.097304 7 H 1.097155 2.127390 2.702848 2.928831 1.774678 6 7 6 O 0.000000 7 H 2.097304 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.175356 -0.767383 -0.000000 2 6 0 0.000000 0.737030 0.000000 3 8 0 0.924100 1.506814 0.000000 4 1 0 -1.054222 1.080407 0.000000 5 1 0 0.759778 -1.040933 0.887339 6 8 0 -1.113783 -1.358867 -0.000000 7 1 0 0.759778 -1.040933 -0.887339 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1764651 4.6278416 4.2493827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2704403576 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.59D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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. EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -228.523274986 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0033 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95604 -18.80713 -10.07752 -10.00411 -0.88931 Alpha occ. eigenvalues -- -0.68553 -0.48536 -0.39529 -0.28790 -0.26589 Alpha occ. eigenvalues -- -0.26203 -0.19629 -0.13716 -0.09096 0.01069 Alpha occ. eigenvalues -- 0.01341 Alpha virt. eigenvalues -- 0.13654 0.15357 0.16318 0.18773 0.19046 Alpha virt. eigenvalues -- 0.21281 0.22331 0.23255 0.27470 0.31056 Alpha virt. eigenvalues -- 0.34695 0.35466 0.36401 0.38214 0.38712 Alpha virt. eigenvalues -- 0.39795 0.40718 0.42053 0.46260 0.47324 Alpha virt. eigenvalues -- 0.49957 0.53386 0.59295 0.65063 0.65423 Alpha virt. eigenvalues -- 0.69414 0.69733 0.76287 0.77515 0.79745 Alpha virt. eigenvalues -- 0.82176 0.83052 0.83805 0.94967 0.99482 Alpha virt. eigenvalues -- 1.06668 1.13711 1.17378 1.19545 1.22114 Alpha virt. eigenvalues -- 1.24359 1.27027 1.28246 1.28527 1.37665 Alpha virt. eigenvalues -- 1.38761 1.40367 1.44377 1.53530 1.61859 Alpha virt. eigenvalues -- 1.69553 1.69710 1.75147 1.78055 1.82296 Alpha virt. eigenvalues -- 1.83434 1.94711 2.01192 2.05975 2.06497 Alpha virt. eigenvalues -- 2.19043 2.19398 2.19574 2.41699 2.46142 Alpha virt. eigenvalues -- 2.48891 2.54692 2.58087 2.67401 2.68454 Alpha virt. eigenvalues -- 2.76402 2.88767 2.89663 3.00888 3.01928 Alpha virt. eigenvalues -- 3.25712 3.38686 3.45591 3.49398 3.49871 Alpha virt. eigenvalues -- 3.56030 3.61000 3.67154 3.70772 3.77397 Alpha virt. eigenvalues -- 3.85898 4.09085 4.15524 4.39581 4.55604 Alpha virt. eigenvalues -- 5.18978 5.28909 5.31340 5.38147 5.87140 Alpha virt. eigenvalues -- 6.13717 6.94966 6.99703 7.10610 7.12068 Alpha virt. eigenvalues -- 7.17321 7.30878 7.32846 7.36948 7.38845 Alpha virt. eigenvalues -- 7.55734 24.11556 24.25518 50.11668 50.21199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129842 -0.213376 -0.038930 -0.055813 0.469287 0.355546 2 C -0.213376 5.564455 0.339291 0.425233 -0.116892 -0.136363 3 O -0.038930 0.339291 8.232762 -0.098280 0.000647 0.000739 4 H -0.055813 0.425233 -0.098280 0.652100 0.005407 -0.000166 5 H 0.469287 -0.116892 0.000647 0.005407 0.816889 -0.092569 6 O 0.355546 -0.136363 0.000739 -0.000166 -0.092569 8.808009 7 H 0.469287 -0.116892 0.000647 0.005407 -0.120113 -0.092569 7 1 C 0.469287 2 C -0.116892 3 O 0.000647 4 H 0.005407 5 H -0.120113 6 O -0.092569 7 H 0.816889 Mulliken charges: 1 1 C -0.115843 2 C 0.254544 3 O -0.436876 4 H 0.066111 5 H 0.037345 6 O -0.842627 7 H 0.037345 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041153 2 C 0.320656 3 O -0.436876 6 O -0.842627 Electronic spatial extent (au): = 305.0374 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5160 Y= 3.1758 Z= 0.0000 Tot= 4.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2300 YY= -40.8747 ZZ= -26.5257 XY= -10.8081 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6865 YY= -6.3313 ZZ= 8.0178 XY= -10.8081 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5595 YYY= 11.3451 ZZZ= -0.0000 XYY= 5.6631 XXY= 7.7934 XXZ= -0.0000 XZZ= 2.3282 YZZ= 3.4411 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.2616 YYYY= -296.9794 ZZZZ= -39.2926 XXXY= -59.9851 XXXZ= -0.0000 YYYX= -75.0284 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.2151 XXZZ= -31.2432 YYZZ= -49.3703 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -17.5058 N-N= 1.072704403576D+02 E-N=-7.592621763704D+02 KE= 2.277739566966D+02 Symmetry A' KE= 2.178108985008D+02 Symmetry A" KE= 9.963058195716D+00 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 -0.071088864 -0.000000000 -0.008512233 2 6 0.005237388 0.000000000 -0.018428507 3 8 0.017545738 -0.000000000 0.024624710 4 1 -0.002623174 0.000000000 -0.001186065 5 1 0.010775779 -0.006390219 -0.000156700 6 8 0.029377354 0.000000000 0.003815496 7 1 0.010775779 0.006390219 -0.000156700 ------------------------------------------------------------------- Cartesian Forces: Max 0.071088864 RMS 0.019032782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029118545 RMS 0.011614335 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00573 0.00573 0.07615 0.08083 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22639 0.30893 Eigenvalues --- 0.32734 0.33999 0.33999 0.42709 1.03470 RFO step: Lambda=-8.52477570D-03 EMin= 5.72831207D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03302982 RMS(Int)= 0.00159984 Iteration 2 RMS(Cart)= 0.00142482 RMS(Int)= 0.00101157 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00101157 ClnCor: largest displacement from symmetrization is 6.65D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86218 0.00501 0.00000 0.01578 0.01578 2.87796 R2 2.07332 0.01061 0.00000 0.03043 0.03043 2.10376 R3 2.68030 -0.02912 0.00000 -0.06684 -0.06684 2.61346 R4 2.07332 0.01061 0.00000 0.03043 0.03043 2.10376 R5 2.27280 0.02816 0.00000 0.02699 0.02699 2.29979 R6 2.09520 0.00189 0.00000 0.00562 0.00562 2.10082 A1 1.88528 -0.00738 0.00000 -0.04619 -0.04733 1.83795 A2 1.88492 0.01496 0.00000 0.07399 0.07401 1.95894 A3 1.88528 -0.00738 0.00000 -0.04619 -0.04733 1.83795 A4 1.96077 0.00036 0.00000 0.02768 0.02770 1.98848 A5 1.88409 -0.00167 0.00000 -0.04291 -0.04613 1.83796 A6 1.96077 0.00036 0.00000 0.02768 0.02770 1.98848 A7 2.14931 0.01822 0.00000 0.07973 0.07973 2.22904 A8 2.00171 -0.01139 0.00000 -0.05337 -0.05337 1.94834 A9 2.13217 -0.00683 0.00000 -0.02636 -0.02636 2.10581 D1 1.01688 -0.00486 0.00000 -0.04951 -0.04806 0.96883 D2 -2.12471 -0.00486 0.00000 -0.04951 -0.04806 -2.17277 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 0.00486 0.00000 0.04951 0.04806 -0.96883 D6 2.12471 0.00486 0.00000 0.04951 0.04806 2.17277 Item Value Threshold Converged? Maximum Force 0.029119 0.000450 NO RMS Force 0.011614 0.000300 NO Maximum Displacement 0.089735 0.001800 NO RMS Displacement 0.032641 0.001200 NO Predicted change in Energy=-4.388728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047486 0.000000 -0.009383 2 6 0 0.023607 0.000000 1.511907 3 8 0 1.020040 0.000000 2.210624 4 1 0 -0.989550 -0.000000 1.969520 5 1 0 0.546172 -0.885025 -0.331331 6 8 0 -1.350633 -0.000000 -0.472470 7 1 0 0.546172 0.885025 -0.331331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522951 0.000000 3 O 2.463340 1.216998 0.000000 4 H 2.191698 1.111709 2.024002 0.000000 5 H 1.113261 2.110419 2.733012 2.904415 0.000000 6 O 1.382983 2.413771 3.580375 2.468541 2.097870 7 H 1.113261 2.110419 2.733012 2.904415 1.770049 6 7 6 O 0.000000 7 H 2.097870 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.156720 -0.776211 0.000000 2 6 0 0.000000 0.738654 0.000000 3 8 0 0.881009 1.578242 0.000000 4 1 0 -1.070101 1.039953 0.000000 5 1 0 0.791774 -1.005964 0.885025 6 8 0 -1.062730 -1.428578 0.000000 7 1 0 0.791774 -1.005964 -0.885025 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9636028 4.4457426 4.1234306 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.6620393444 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.56D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385471/Gau-94102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999833 -0.000000 -0.000000 -0.018282 Ang= -2.10 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') 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=48407949. 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) = -228.529099887 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0036 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 -0.037805106 -0.000000000 -0.009033270 2 6 0.003514828 0.000000000 -0.001180369 3 8 0.001809567 0.000000000 0.001725603 4 1 -0.002237810 0.000000000 0.000975082 5 1 0.006008872 -0.002838283 -0.000130013 6 8 0.022700776 0.000000000 0.007772981 7 1 0.006008872 0.002838283 -0.000130013 ------------------------------------------------------------------- Cartesian Forces: Max 0.037805106 RMS 0.010237390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023993003 RMS 0.005776818 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.82D-03 DEPred=-4.39D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 6.0066D-01 Trust test= 1.33D+00 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00573 0.06910 0.07164 0.14759 Eigenvalues --- 0.16000 0.16044 0.21571 0.22698 0.30363 Eigenvalues --- 0.32002 0.32822 0.33999 0.38647 1.07230 RFO step: Lambda=-2.11324541D-03 EMin= 5.72831207D-03 Quartic linear search produced a step of 0.59073. Iteration 1 RMS(Cart)= 0.02303155 RMS(Int)= 0.00168876 Iteration 2 RMS(Cart)= 0.00105460 RMS(Int)= 0.00138142 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00138142 ClnCor: largest displacement from symmetrization is 5.54D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 0.00166 0.00932 0.00293 0.01226 2.89022 R2 2.10376 0.00550 0.01798 0.01483 0.03281 2.13657 R3 2.61346 -0.02399 -0.03949 -0.06539 -0.10487 2.50859 R4 2.10376 0.00550 0.01798 0.01483 0.03281 2.13657 R5 2.29979 0.00247 0.01594 -0.00549 0.01045 2.31024 R6 2.10082 0.00244 0.00332 0.00978 0.01310 2.11392 A1 1.83795 -0.00295 -0.02796 -0.01546 -0.04474 1.79321 A2 1.95894 0.00262 0.04372 -0.00026 0.04334 2.00228 A3 1.83795 -0.00295 -0.02796 -0.01546 -0.04474 1.79321 A4 1.98848 0.00192 0.01636 0.02394 0.04018 2.02866 A5 1.83796 -0.00144 -0.02725 -0.02312 -0.05483 1.78314 A6 1.98848 0.00192 0.01636 0.02394 0.04018 2.02866 A7 2.22904 0.00060 0.04710 -0.02412 0.02298 2.25202 A8 1.94834 -0.00033 -0.03153 0.01661 -0.01492 1.93342 A9 2.10581 -0.00026 -0.01557 0.00751 -0.00806 2.09775 D1 0.96883 -0.00197 -0.02839 -0.01900 -0.04534 0.92348 D2 -2.17277 -0.00197 -0.02839 -0.01900 -0.04534 -2.21811 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 -0.96883 0.00197 0.02839 0.01900 0.04534 -0.92348 D6 2.17277 0.00197 0.02839 0.01900 0.04534 2.21811 Item Value Threshold Converged? Maximum Force 0.023993 0.000450 NO RMS Force 0.005777 0.000300 NO Maximum Displacement 0.080886 0.001800 NO RMS Displacement 0.023108 0.001200 NO Predicted change in Energy=-1.969789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090289 -0.000000 -0.019738 2 6 0 0.024372 0.000000 1.505395 3 8 0 1.029082 0.000000 2.201910 4 1 0 -0.988829 -0.000000 1.979504 5 1 0 0.554162 -0.879689 -0.318293 6 8 0 -1.334337 -0.000000 -0.482949 7 1 0 0.554162 0.879689 -0.318293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529436 0.000000 3 O 2.487712 1.222528 0.000000 4 H 2.191881 1.118641 2.030131 0.000000 5 H 1.130622 2.092932 2.711240 2.904229 0.000000 6 O 1.327487 2.408237 3.576901 2.486575 2.089831 7 H 1.130622 2.092932 2.711240 2.904229 1.759378 6 7 6 O 0.000000 7 H 2.089831 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.117766 -0.785431 0.000000 2 6 0 -0.000000 0.739464 0.000000 3 8 0 0.887565 1.580181 0.000000 4 1 0 -1.073344 1.054568 0.000000 5 1 0 0.800016 -0.982885 0.879689 6 8 0 -1.041726 -1.431805 0.000000 7 1 0 0.800016 -0.982885 -0.879689 --------------------------------------------------------------------- Rotational constants (GHZ): 43.8328033 4.4366900 4.1316447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.1579662286 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.56D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385471/Gau-94102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000384 Ang= -0.04 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') 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=48407949. 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) = -228.531064958 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0034 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 0.001144367 0.000000000 -0.000610413 2 6 0.002511830 -0.000000000 0.006626556 3 8 -0.004326461 0.000000000 -0.004999717 4 1 0.000037709 0.000000000 0.001061376 5 1 0.001842299 -0.001460275 -0.000578745 6 8 -0.003052044 0.000000000 -0.000920312 7 1 0.001842299 0.001460275 -0.000578745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626556 RMS 0.002376781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006404095 RMS 0.002038588 Search for a local minimum. Step number 3 out of a maximum of 31 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= -1.97D-03 DEPred=-1.97D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5913D-01 Trust test= 9.98D-01 RLast= 1.86D-01 DXMaxT set to 5.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00573 0.06635 0.06877 0.14527 Eigenvalues --- 0.16000 0.16101 0.21699 0.24738 0.29771 Eigenvalues --- 0.31785 0.32835 0.33999 0.41118 1.10429 RFO step: Lambda=-1.72507174D-04 EMin= 5.72831207D-03 Quartic linear search produced a step of -0.04634. Iteration 1 RMS(Cart)= 0.00784229 RMS(Int)= 0.00004614 Iteration 2 RMS(Cart)= 0.00003276 RMS(Int)= 0.00003374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003374 ClnCor: largest displacement from symmetrization is 5.85D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89022 0.00255 -0.00057 0.00861 0.00804 2.89826 R2 2.13657 0.00234 -0.00152 0.00845 0.00693 2.14349 R3 2.50859 0.00318 0.00486 0.00160 0.00646 2.51505 R4 2.13657 0.00234 -0.00152 0.00845 0.00693 2.14349 R5 2.31024 -0.00640 -0.00048 -0.00453 -0.00501 2.30523 R6 2.11392 0.00042 -0.00061 0.00176 0.00115 2.11508 A1 1.79321 -0.00009 0.00207 -0.00370 -0.00159 1.79162 A2 2.00228 -0.00016 -0.00201 0.00389 0.00188 2.00416 A3 1.79321 -0.00009 0.00207 -0.00370 -0.00159 1.79162 A4 2.02866 0.00035 -0.00186 0.00505 0.00319 2.03185 A5 1.78314 -0.00048 0.00254 -0.00935 -0.00670 1.77643 A6 2.02866 0.00035 -0.00186 0.00505 0.00319 2.03185 A7 2.25202 -0.00322 -0.00106 -0.00998 -0.01104 2.24097 A8 1.93342 0.00264 0.00069 0.01038 0.01107 1.94449 A9 2.09775 0.00058 0.00037 -0.00040 -0.00003 2.09772 D1 0.92348 -0.00028 0.00210 -0.00610 -0.00405 0.91943 D2 -2.21811 -0.00028 0.00210 -0.00610 -0.00405 -2.22216 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 -0.92348 0.00028 -0.00210 0.00610 0.00405 -0.91943 D6 2.21811 0.00028 -0.00210 0.00610 0.00405 2.22216 Item Value Threshold Converged? Maximum Force 0.006404 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.023704 0.001800 NO RMS Displacement 0.007841 0.001200 NO Predicted change in Energy=-9.018672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091958 0.000000 -0.021138 2 6 0 0.020030 0.000000 1.508459 3 8 0 1.028836 0.000000 2.194324 4 1 0 -0.989358 -0.000000 1.992048 5 1 0 0.559096 -0.880149 -0.317914 6 8 0 -1.337419 -0.000000 -0.490328 7 1 0 0.559096 0.880149 -0.317914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533692 0.000000 3 O 2.482832 1.219878 0.000000 4 H 2.204143 1.119251 2.028306 0.000000 5 H 1.134288 2.097831 2.703084 2.916898 0.000000 6 O 1.330906 2.416158 3.578620 2.506659 2.097893 7 H 1.134288 2.097831 2.703084 2.916898 1.760297 6 7 6 O 0.000000 7 H 2.097893 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.113848 -0.784281 0.000000 2 6 0 -0.000000 0.745179 0.000000 3 8 0 0.897150 1.571753 0.000000 4 1 0 -1.069460 1.075296 0.000000 5 1 0 0.801425 -0.982232 0.880149 6 8 0 -1.049210 -1.431281 0.000000 7 1 0 0.801425 -0.982232 -0.880149 --------------------------------------------------------------------- Rotational constants (GHZ): 43.5574404 4.4322845 4.1254777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.0458420457 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.59D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385471/Gau-94102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 0.002434 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") 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') 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=48407949. 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) = -228.531177165 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000200750 0.000000000 -0.000746298 2 6 0.001017166 0.000000000 0.002367496 3 8 -0.001905009 -0.000000000 -0.002173514 4 1 0.000106418 -0.000000000 0.000294803 5 1 0.000201498 -0.000320151 -0.000022376 6 8 0.000579178 -0.000000000 0.000302264 7 1 0.000201498 0.000320151 -0.000022376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367496 RMS 0.000883779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797397 RMS 0.000744984 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-04 DEPred=-9.02D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 9.4035D-01 7.4273D-02 Trust test= 1.24D+00 RLast= 2.48D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00573 0.06495 0.06854 0.14256 Eigenvalues --- 0.15731 0.16000 0.20308 0.23015 0.27167 Eigenvalues --- 0.31756 0.32848 0.33999 0.46506 0.97952 RFO step: Lambda=-1.52702578D-05 EMin= 5.72831207D-03 Quartic linear search produced a step of 0.32252. Iteration 1 RMS(Cart)= 0.00414191 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ClnCor: largest displacement from symmetrization is 3.45D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89826 0.00043 0.00259 0.00028 0.00288 2.90113 R2 2.14349 0.00037 0.00223 0.00037 0.00260 2.14610 R3 2.51505 -0.00065 0.00208 -0.00448 -0.00240 2.51265 R4 2.14349 0.00037 0.00223 0.00037 0.00260 2.14610 R5 2.30523 -0.00280 -0.00162 -0.00167 -0.00329 2.30195 R6 2.11508 0.00003 0.00037 -0.00013 0.00025 2.11532 A1 1.79162 -0.00008 -0.00051 -0.00134 -0.00186 1.78976 A2 2.00416 -0.00011 0.00061 0.00070 0.00131 2.00547 A3 1.79162 -0.00008 -0.00051 -0.00134 -0.00186 1.78976 A4 2.03185 0.00009 0.00103 0.00017 0.00120 2.03305 A5 1.77643 0.00009 -0.00216 0.00139 -0.00078 1.77565 A6 2.03185 0.00009 0.00103 0.00017 0.00120 2.03305 A7 2.24097 -0.00134 -0.00356 -0.00312 -0.00668 2.23429 A8 1.94449 0.00100 0.00357 0.00258 0.00615 1.95064 A9 2.09772 0.00034 -0.00001 0.00054 0.00054 2.09825 D1 0.91943 0.00002 -0.00131 0.00034 -0.00096 0.91847 D2 -2.22216 0.00002 -0.00131 0.00034 -0.00096 -2.22312 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 -0.91943 -0.00002 0.00131 -0.00034 0.00096 -0.91847 D6 2.22216 -0.00002 0.00131 -0.00034 0.00096 2.22312 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.011429 0.001800 NO RMS Displacement 0.004141 0.001200 NO Predicted change in Energy=-1.461921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093009 0.000000 -0.021929 2 6 0 0.017497 0.000000 1.509303 3 8 0 1.028712 0.000000 2.188495 4 1 0 -0.989526 -0.000000 1.998096 5 1 0 0.560414 -0.880938 -0.316418 6 8 0 -1.336178 -0.000000 -0.493592 7 1 0 0.560414 0.880938 -0.316418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535214 0.000000 3 O 2.478757 1.218137 0.000000 4 H 2.210032 1.119381 2.027199 0.000000 5 H 1.135666 2.098587 2.696283 2.921530 0.000000 6 O 1.329637 2.417442 3.575794 2.515686 2.098692 7 H 1.135666 2.098587 2.696283 2.921530 1.761877 6 7 6 O 0.000000 7 H 2.098692 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.110215 -0.783536 -0.000000 2 6 0 0.000000 0.747717 0.000000 3 8 0 0.903367 1.564898 0.000000 4 1 0 -1.066708 1.087051 0.000000 5 1 0 0.799115 -0.981279 0.880938 6 8 0 -1.052469 -1.428595 -0.000000 7 1 0 0.799115 -0.981279 -0.880938 --------------------------------------------------------------------- Rotational constants (GHZ): 43.4981247 4.4384238 4.1304512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.0887440052 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.61D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385471/Gau-94102.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001738 Ang= 0.20 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -228.531192372 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000303732 0.000000000 -0.000136088 2 6 0.000203738 0.000000000 0.000208806 3 8 -0.000188412 0.000000000 -0.000195853 4 1 -0.000009316 0.000000000 0.000008969 5 1 -0.000161473 0.000084485 0.000082460 6 8 0.000013205 0.000000000 -0.000050754 7 1 -0.000161473 -0.000084485 0.000082460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303732 RMS 0.000129593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265574 RMS 0.000092626 Search for a local minimum. Step number 5 out of a maximum of 31 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= -1.52D-05 DEPred=-1.46D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 9.4035D-01 3.5109D-02 Trust test= 1.04D+00 RLast= 1.17D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00573 0.00573 0.06849 0.06858 0.13738 Eigenvalues --- 0.15749 0.16000 0.19433 0.22676 0.28534 Eigenvalues --- 0.32197 0.32892 0.33999 0.46605 0.94542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.97755407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01373 -0.01373 Iteration 1 RMS(Cart)= 0.00048767 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.30D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90113 0.00002 0.00004 0.00008 0.00012 2.90125 R2 2.14610 -0.00018 0.00004 -0.00059 -0.00056 2.14554 R3 2.51265 0.00001 -0.00003 0.00034 0.00030 2.51295 R4 2.14610 -0.00018 0.00004 -0.00059 -0.00056 2.14554 R5 2.30195 -0.00027 -0.00005 -0.00029 -0.00033 2.30161 R6 2.11532 0.00001 0.00000 0.00001 0.00001 2.11534 A1 1.78976 -0.00006 -0.00003 -0.00023 -0.00026 1.78950 A2 2.00547 0.00010 0.00002 0.00028 0.00030 2.00577 A3 1.78976 -0.00006 -0.00003 -0.00023 -0.00026 1.78950 A4 2.03305 -0.00003 0.00002 -0.00037 -0.00035 2.03270 A5 1.77565 0.00009 -0.00001 0.00100 0.00098 1.77664 A6 2.03305 -0.00003 0.00002 -0.00037 -0.00035 2.03270 A7 2.23429 -0.00009 -0.00009 -0.00046 -0.00056 2.23374 A8 1.95064 0.00005 0.00008 0.00028 0.00036 1.95100 A9 2.09825 0.00004 0.00001 0.00019 0.00019 2.09845 D1 0.91847 0.00003 -0.00001 0.00046 0.00045 0.91892 D2 -2.22312 0.00003 -0.00001 0.00046 0.00045 -2.22267 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 -0.91847 -0.00003 0.00001 -0.00046 -0.00045 -0.91892 D6 2.22312 -0.00003 0.00001 -0.00046 -0.00045 2.22267 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-2.988778D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1357 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3296 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1357 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.2181 -DE/DX = -0.0003 ! ! R6 R(2,4) 1.1194 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.5458 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 114.9047 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 102.5458 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 116.485 -DE/DX = 0.0 ! ! A5 A(5,1,7) 101.7374 -DE/DX = 0.0001 ! ! A6 A(6,1,7) 116.485 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.0154 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 111.7634 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.2211 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 52.6247 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -127.3753 -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(7,1,2,3) -52.6247 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 127.3753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093009 0.000000 -0.021929 2 6 0 0.017497 -0.000000 1.509303 3 8 0 1.028712 0.000000 2.188495 4 1 0 -0.989526 -0.000000 1.998096 5 1 0 0.560414 -0.880938 -0.316418 6 8 0 -1.336178 -0.000000 -0.493592 7 1 0 0.560414 0.880938 -0.316418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535214 0.000000 3 O 2.478757 1.218137 0.000000 4 H 2.210032 1.119381 2.027199 0.000000 5 H 1.135666 2.098587 2.696283 2.921530 0.000000 6 O 1.329637 2.417442 3.575794 2.515686 2.098692 7 H 1.135666 2.098587 2.696283 2.921530 1.761877 6 7 6 O 0.000000 7 H 2.098692 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.110215 -0.783536 -0.000000 2 6 0 -0.000000 0.747717 0.000000 3 8 0 0.903367 1.564898 -0.000000 4 1 0 -1.066708 1.087051 0.000000 5 1 0 0.799115 -0.981279 0.880938 6 8 0 -1.052469 -1.428595 0.000000 7 1 0 0.799115 -0.981279 -0.880938 --------------------------------------------------------------------- Rotational constants (GHZ): 43.4981247 4.4384238 4.1304512 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95524 -18.81612 -10.07780 -10.01412 -0.87840 Alpha occ. eigenvalues -- -0.72397 -0.48889 -0.38716 -0.28348 -0.25711 Alpha occ. eigenvalues -- -0.25069 -0.18996 -0.15892 -0.09573 -0.00163 Alpha occ. eigenvalues -- 0.00326 Alpha virt. eigenvalues -- 0.13587 0.15434 0.16324 0.18765 0.19122 Alpha virt. eigenvalues -- 0.21265 0.22417 0.23339 0.27458 0.31171 Alpha virt. eigenvalues -- 0.34960 0.35085 0.36554 0.37745 0.38891 Alpha virt. eigenvalues -- 0.39403 0.41631 0.42172 0.46178 0.46746 Alpha virt. eigenvalues -- 0.49946 0.54799 0.58883 0.64296 0.65456 Alpha virt. eigenvalues -- 0.69613 0.70131 0.77070 0.79529 0.79568 Alpha virt. eigenvalues -- 0.81371 0.82227 0.83011 0.94874 0.97492 Alpha virt. eigenvalues -- 1.06583 1.13819 1.15261 1.20284 1.20748 Alpha virt. eigenvalues -- 1.22914 1.27181 1.27994 1.28074 1.37069 Alpha virt. eigenvalues -- 1.38375 1.40250 1.46022 1.55458 1.62077 Alpha virt. eigenvalues -- 1.68564 1.69398 1.77353 1.79189 1.79919 Alpha virt. eigenvalues -- 1.81204 1.94389 2.00923 2.03041 2.12751 Alpha virt. eigenvalues -- 2.14677 2.19537 2.20586 2.41111 2.43166 Alpha virt. eigenvalues -- 2.50172 2.55504 2.60740 2.66524 2.70746 Alpha virt. eigenvalues -- 2.81800 2.87638 2.88283 3.02290 3.03749 Alpha virt. eigenvalues -- 3.21786 3.37732 3.46703 3.48229 3.52983 Alpha virt. eigenvalues -- 3.57183 3.59162 3.68220 3.69510 3.76604 Alpha virt. eigenvalues -- 3.88777 4.09792 4.13593 4.28142 4.48439 Alpha virt. eigenvalues -- 5.18929 5.29591 5.31212 5.37896 6.02682 Alpha virt. eigenvalues -- 6.16607 6.95260 6.99510 7.10507 7.10928 Alpha virt. eigenvalues -- 7.17733 7.31641 7.35381 7.36755 7.40059 Alpha virt. eigenvalues -- 7.51714 24.10087 24.21884 50.11175 50.20213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449952 -0.575354 -0.000886 -0.022585 0.504608 0.336202 2 C -0.575354 5.977579 0.313247 0.374219 -0.152198 -0.108329 3 O -0.000886 0.313247 8.244277 -0.108118 -0.001028 0.003066 4 H -0.022585 0.374219 -0.108118 0.687320 0.007350 0.006808 5 H 0.504608 -0.152198 -0.001028 0.007350 0.847013 -0.104542 6 O 0.336202 -0.108329 0.003066 0.006808 -0.104542 8.752781 7 H 0.504608 -0.152198 -0.001028 0.007350 -0.129617 -0.104542 7 1 C 0.504608 2 C -0.152198 3 O -0.001028 4 H 0.007350 5 H -0.129617 6 O -0.104542 7 H 0.847013 Mulliken charges: 1 1 C -0.196545 2 C 0.323034 3 O -0.449529 4 H 0.047656 5 H 0.028414 6 O -0.781444 7 H 0.028414 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139718 2 C 0.370690 3 O -0.449529 6 O -0.781444 Electronic spatial extent (au): = 311.2466 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8341 Y= 2.9276 Z= -0.0000 Tot= 3.4547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6064 YY= -41.6244 ZZ= -26.8253 XY= -9.9837 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9210 YY= -6.9390 ZZ= 7.8600 XY= -9.9837 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0894 YYY= 10.0286 ZZZ= -0.0000 XYY= 4.5439 XXY= 6.7803 XXZ= -0.0000 XZZ= 1.1459 YZZ= 3.4170 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.5420 YYYY= -311.2807 ZZZZ= -40.5660 XXXY= -57.7615 XXXZ= -0.0000 YYYX= -73.3249 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -81.9162 XXZZ= -30.0652 YYZZ= -51.7318 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -16.5094 N-N= 1.070887440052D+02 E-N=-7.587616230226D+02 KE= 2.277349992744D+02 Symmetry A' KE= 2.177801963816D+02 Symmetry A" KE= 9.954802892836D+00 B after Tr= 0.006630 -0.000000 0.024772 Rot= 1.000000 0.000000 -0.000576 0.000000 Ang= -0.07 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,1,B6,2,A5,3,D4,0 Variables: B1=1.53521448 B2=1.2181371 B3=1.11938105 B4=1.13566607 B5=1.32963745 B6=1.13566607 A1=128.01543939 A2=120.22114526 A3=102.54584257 A4=114.9047111 A5=102.54584257 D1=180. D2=52.62473168 D3=180. D4=-52.62473168 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\07- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H3O2(-1) glycolate\\-1, 1\C,-0.0930092532,0.,-0.0219294038\C,0.0174971241,0.,1.5093027295\O,1. 028712205,0.,2.1884949337\H,-0.9895259208,0.,1.9980956503\H,0.56041397 7,-0.8809382606,-0.3164175665\O,-1.3361784971,0.,-0.493592398\H,0.5604 13977,0.8809382606,-0.3164175665\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-228.5311924\RMSD=3.170e-09\RMSF=1.296e-04\Dipole=0.879303,0.,1.036 4261\Quadrupole=-2.8835903,5.843741,-2.9601507,0.,-7.7523065,0.\PG=CS [SG(C2H1O2),X(H2)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 3 minutes 35.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 15:19:13 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-1704971/385471/Gau-94102.chk" -------------------- C2H3O2(-1) glycolate -------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0930092532,0.,-0.0219294038 C,0,0.0174971241,0.,1.5093027295 O,0,1.028712205,0.,2.1884949337 H,0,-0.9895259208,0.,1.9980956503 H,0,0.560413977,-0.8809382606,-0.3164175665 O,0,-1.3361784971,0.,-0.493592398 H,0,0.560413977,0.8809382606,-0.3164175665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1357 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3296 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.1357 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2181 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1194 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.5458 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.9047 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 102.5458 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 116.485 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 101.7374 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 116.485 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.0154 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.7634 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.2211 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 52.6247 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -127.3753 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(7,1,2,3) -52.6247 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 127.3753 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 -0.093009 0.000000 -0.021929 2 6 0 0.017497 -0.000000 1.509303 3 8 0 1.028712 0.000000 2.188495 4 1 0 -0.989526 -0.000000 1.998096 5 1 0 0.560414 -0.880938 -0.316418 6 8 0 -1.336178 -0.000000 -0.493592 7 1 0 0.560414 0.880938 -0.316418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535214 0.000000 3 O 2.478757 1.218137 0.000000 4 H 2.210032 1.119381 2.027199 0.000000 5 H 1.135666 2.098587 2.696283 2.921530 0.000000 6 O 1.329637 2.417442 3.575794 2.515686 2.098692 7 H 1.135666 2.098587 2.696283 2.921530 1.761877 6 7 6 O 0.000000 7 H 2.098692 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 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 0.110215 -0.783536 0.000000 2 6 0 -0.000000 0.747717 -0.000000 3 8 0 0.903367 1.564898 -0.000000 4 1 0 -1.066708 1.087051 -0.000000 5 1 0 0.799115 -0.981279 0.880938 6 8 0 -1.052469 -1.428595 0.000000 7 1 0 0.799115 -0.981279 -0.880938 --------------------------------------------------------------------- Rotational constants (GHZ): 43.4981247 4.4384238 4.1304512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.0887440052 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 1.61D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385471/Gau-94102.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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -228.531192372 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.38058226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=48411262. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 5.29D+01 3.57D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 1.26D+01 8.25D-01. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 1.21D-01 8.49D-02. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 5.23D-04 5.70D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 1.56D-06 3.06D-04. 21 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 4.27D-09 1.62D-05. 9 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 7.44D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 9.52D-15 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 138 with 21 vectors. Isotropic polarizability for W= 0.000000 45.84 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95524 -18.81612 -10.07780 -10.01412 -0.87840 Alpha occ. eigenvalues -- -0.72397 -0.48889 -0.38716 -0.28348 -0.25711 Alpha occ. eigenvalues -- -0.25069 -0.18996 -0.15892 -0.09573 -0.00163 Alpha occ. eigenvalues -- 0.00326 Alpha virt. eigenvalues -- 0.13587 0.15434 0.16324 0.18765 0.19122 Alpha virt. eigenvalues -- 0.21265 0.22417 0.23339 0.27458 0.31171 Alpha virt. eigenvalues -- 0.34960 0.35085 0.36554 0.37745 0.38891 Alpha virt. eigenvalues -- 0.39403 0.41631 0.42172 0.46178 0.46746 Alpha virt. eigenvalues -- 0.49946 0.54799 0.58883 0.64296 0.65456 Alpha virt. eigenvalues -- 0.69613 0.70131 0.77070 0.79529 0.79568 Alpha virt. eigenvalues -- 0.81371 0.82227 0.83011 0.94874 0.97492 Alpha virt. eigenvalues -- 1.06583 1.13819 1.15261 1.20284 1.20748 Alpha virt. eigenvalues -- 1.22914 1.27181 1.27994 1.28074 1.37069 Alpha virt. eigenvalues -- 1.38375 1.40250 1.46022 1.55458 1.62077 Alpha virt. eigenvalues -- 1.68564 1.69398 1.77353 1.79189 1.79919 Alpha virt. eigenvalues -- 1.81204 1.94389 2.00923 2.03041 2.12751 Alpha virt. eigenvalues -- 2.14677 2.19537 2.20586 2.41111 2.43166 Alpha virt. eigenvalues -- 2.50172 2.55504 2.60740 2.66524 2.70746 Alpha virt. eigenvalues -- 2.81800 2.87638 2.88283 3.02290 3.03749 Alpha virt. eigenvalues -- 3.21786 3.37732 3.46703 3.48229 3.52983 Alpha virt. eigenvalues -- 3.57183 3.59162 3.68220 3.69510 3.76604 Alpha virt. eigenvalues -- 3.88777 4.09792 4.13593 4.28142 4.48439 Alpha virt. eigenvalues -- 5.18929 5.29591 5.31212 5.37896 6.02682 Alpha virt. eigenvalues -- 6.16607 6.95260 6.99510 7.10507 7.10928 Alpha virt. eigenvalues -- 7.17733 7.31641 7.35381 7.36755 7.40059 Alpha virt. eigenvalues -- 7.51714 24.10087 24.21884 50.11175 50.20213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449952 -0.575354 -0.000886 -0.022585 0.504608 0.336202 2 C -0.575354 5.977579 0.313247 0.374219 -0.152198 -0.108329 3 O -0.000886 0.313247 8.244277 -0.108118 -0.001028 0.003066 4 H -0.022585 0.374219 -0.108118 0.687320 0.007350 0.006808 5 H 0.504608 -0.152198 -0.001028 0.007350 0.847013 -0.104542 6 O 0.336202 -0.108329 0.003066 0.006808 -0.104542 8.752781 7 H 0.504608 -0.152198 -0.001028 0.007350 -0.129617 -0.104542 7 1 C 0.504608 2 C -0.152198 3 O -0.001028 4 H 0.007350 5 H -0.129617 6 O -0.104542 7 H 0.847013 Mulliken charges: 1 1 C -0.196545 2 C 0.323034 3 O -0.449529 4 H 0.047656 5 H 0.028414 6 O -0.781443 7 H 0.028414 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139718 2 C 0.370690 3 O -0.449529 6 O -0.781443 APT charges: 1 1 C 0.741136 2 C 0.691976 3 O -0.794969 4 H -0.126183 5 H -0.245330 6 O -1.021300 7 H -0.245330 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.250476 2 C 0.565794 3 O -0.794969 6 O -1.021300 Electronic spatial extent (au): = 311.2466 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8341 Y= 2.9276 Z= -0.0000 Tot= 3.4547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6064 YY= -41.6244 ZZ= -26.8253 XY= -9.9837 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9210 YY= -6.9390 ZZ= 7.8600 XY= -9.9837 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0894 YYY= 10.0286 ZZZ= -0.0000 XYY= 4.5439 XXY= 6.7803 XXZ= -0.0000 XZZ= 1.1459 YZZ= 3.4170 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.5420 YYYY= -311.2807 ZZZZ= -40.5660 XXXY= -57.7615 XXXZ= -0.0000 YYYX= -73.3249 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -81.9162 XXZZ= -30.0652 YYZZ= -51.7318 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -16.5094 N-N= 1.070887440052D+02 E-N=-7.587616225686D+02 KE= 2.277349991073D+02 Symmetry A' KE= 2.177801962873D+02 Symmetry A" KE= 9.954802820058D+00 Exact polarizability: 54.556 1.131 48.280 0.000 -0.000 34.669 Approx polarizability: 73.485 4.210 60.351 0.000 0.000 46.020 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 --- -91.1647 -0.0012 -0.0012 0.0005 7.0523 8.0587 Low frequencies --- 24.6289 334.2267 519.1617 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.1564436 7.7958133 63.9748220 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 -- -91.1244 334.2267 519.1617 Red. masses -- 2.8034 4.6005 8.1643 Frc consts -- 0.0137 0.3028 1.2965 IR Inten -- 19.1231 19.6003 7.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.12 0.21 -0.20 0.00 -0.14 -0.28 -0.00 2 6 -0.00 0.00 0.24 0.13 -0.21 0.00 0.29 0.14 -0.00 3 8 0.00 -0.00 -0.20 -0.18 0.11 -0.00 0.08 0.45 0.00 4 1 0.00 0.00 0.77 0.01 -0.61 0.00 0.25 0.10 0.00 5 1 -0.20 -0.03 0.30 0.13 -0.40 0.01 -0.22 -0.39 0.01 6 8 0.00 -0.00 -0.16 -0.09 0.29 -0.00 -0.17 -0.31 0.00 7 1 0.20 0.03 0.30 0.13 -0.40 -0.01 -0.22 -0.39 -0.01 4 5 6 A" A' A" Frequencies -- 636.9619 952.8576 1105.4237 Red. masses -- 1.3074 4.6081 1.8777 Frc consts -- 0.3125 2.4651 1.3519 IR Inten -- 5.2588 22.5764 2.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.16 0.34 -0.00 0.00 0.00 0.19 2 6 -0.00 0.00 -0.09 0.26 -0.32 -0.00 -0.00 0.00 -0.19 3 8 -0.00 -0.00 0.05 -0.05 0.05 0.00 0.00 -0.00 0.04 4 1 -0.00 0.00 0.60 0.18 -0.62 0.00 -0.00 -0.00 0.70 5 1 -0.27 0.43 0.23 -0.08 0.35 -0.05 0.43 -0.02 -0.18 6 8 0.00 0.00 0.04 -0.03 -0.07 0.00 -0.00 -0.00 -0.06 7 1 0.27 -0.43 0.23 -0.08 0.35 0.05 -0.43 0.02 -0.18 7 8 9 A' A" A' Frequencies -- 1174.8938 1217.3584 1316.9690 Red. masses -- 6.7998 1.1125 1.2262 Frc consts -- 5.5303 0.9714 1.2531 IR Inten -- 264.1951 7.7749 29.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.18 -0.00 -0.00 -0.00 0.01 -0.00 -0.10 -0.00 2 6 -0.06 0.07 0.00 0.00 -0.00 0.08 0.04 -0.06 -0.00 3 8 0.04 -0.02 -0.00 -0.00 0.00 -0.01 -0.04 0.01 0.00 4 1 -0.12 -0.27 -0.00 0.00 0.00 -0.24 0.25 0.56 0.00 5 1 0.37 0.28 -0.09 0.36 0.58 -0.06 0.19 0.52 0.02 6 8 -0.39 -0.19 -0.00 0.00 0.00 -0.04 -0.03 0.02 0.00 7 1 0.37 0.28 0.09 -0.36 -0.58 -0.06 0.19 0.52 -0.02 10 11 12 A' A' A' Frequencies -- 1346.8794 1416.8547 1719.6927 Red. masses -- 1.2288 1.1214 10.5799 Frc consts -- 1.3134 1.3264 18.4347 IR Inten -- 46.7967 72.9707 204.1769 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 -0.09 -0.01 -0.00 -0.05 -0.03 -0.00 2 6 0.03 -0.04 -0.00 -0.02 0.01 -0.00 0.52 0.51 0.00 3 8 -0.06 -0.02 0.00 0.03 0.01 0.00 -0.36 -0.33 -0.00 4 1 0.31 0.69 0.00 -0.09 -0.17 0.00 0.06 -0.40 0.00 5 1 0.06 -0.42 -0.14 0.55 -0.07 -0.42 0.13 0.09 -0.05 6 8 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 0.06 -0.42 0.14 0.55 -0.07 0.42 0.13 0.09 0.05 13 14 15 A" A' A' Frequencies -- 2515.3284 2588.7765 2786.0606 Red. masses -- 1.0906 1.0456 1.0822 Frc consts -- 4.0655 4.1287 4.9494 IR Inten -- 340.4720 484.2647 224.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.05 0.03 -0.00 -0.00 -0.01 0.00 2 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.07 0.04 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 0.03 -0.01 0.00 0.94 -0.33 0.00 5 1 0.42 -0.18 0.54 0.38 -0.13 0.58 -0.01 0.01 -0.02 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.42 0.18 0.54 0.38 -0.13 -0.58 -0.01 0.01 0.02 ------------------- - 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 Molecular mass: 59.01330 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 41.490092 406.617591 436.935609 X 0.477280 0.878751 0.000000 Y 0.878751 -0.477280 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.08758 0.21301 0.19823 Rotational constants (GHZ): 43.49812 4.43842 4.13045 1 imaginary frequencies ignored. Zero-point vibrational energy 117422.1 (Joules/Mol) 28.06456 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 480.88 746.96 916.45 1370.95 1590.46 (Kelvin) 1690.41 1751.51 1894.82 1937.86 2038.54 2474.25 3619.00 3724.67 4008.52 Zero-point correction= 0.044724 (Hartree/Particle) Thermal correction to Energy= 0.048418 Thermal correction to Enthalpy= 0.049362 Thermal correction to Gibbs Free Energy= 0.018844 Sum of electronic and zero-point Energies= -228.486469 Sum of electronic and thermal Energies= -228.482775 Sum of electronic and thermal Enthalpies= -228.481830 Sum of electronic and thermal Free Energies= -228.512348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.383 11.257 64.230 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.146 Rotational 0.889 2.981 23.515 Vibrational 28.605 5.296 2.570 Vibration 1 0.716 1.607 1.240 Vibration 2 0.874 1.208 0.612 Q Log10(Q) Ln(Q) Total Bot 0.214947D-08 -8.667669 -19.958045 Total V=0 0.801304D+12 11.903798 27.409507 Vib (Bot) 0.392494D-20 -20.406167 -46.986936 Vib (Bot) 1 0.557580D+00 -0.253693 -0.584149 Vib (Bot) 2 0.311151D+00 -0.507029 -1.167477 Vib (V=0) 0.146318D+01 0.165299 0.380615 Vib (V=0) 1 0.124893D+01 0.096538 0.222287 Vib (V=0) 2 0.108891D+01 0.036992 0.085177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178188D+08 7.250879 16.695765 Rotational 0.307340D+05 4.487620 10.333126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303720 0.000000000 -0.000136090 2 6 0.000203736 0.000000000 0.000208808 3 8 -0.000188412 0.000000000 -0.000195853 4 1 -0.000009313 -0.000000000 0.000008967 5 1 -0.000161471 0.000084483 0.000082459 6 8 0.000013210 0.000000000 -0.000050750 7 1 -0.000161471 -0.000084483 0.000082459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303720 RMS 0.000129591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265574 RMS 0.000092625 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 --- -0.00101 0.03821 0.06362 0.08028 0.10492 Eigenvalues --- 0.13387 0.13414 0.18499 0.20190 0.23153 Eigenvalues --- 0.23745 0.24971 0.28371 0.46319 0.77282 Eigenvalue 1 is -1.01D-03 should be greater than 0.000000 Eigenvector: D5 D1 D3 D6 D2 1 -0.43311 -0.43311 -0.41095 -0.39630 -0.39630 D4 A1 A3 R4 R2 1 -0.37414 0.02378 -0.02378 0.01889 -0.01889 Angle between quadratic step and forces= 40.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068685 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.34D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90113 0.00002 0.00000 0.00032 0.00032 2.90146 R2 2.14610 -0.00018 0.00000 -0.00087 -0.00087 2.14523 R3 2.51265 0.00001 0.00000 0.00021 0.00021 2.51286 R4 2.14610 -0.00018 0.00000 -0.00087 -0.00087 2.14523 R5 2.30195 -0.00027 0.00000 -0.00036 -0.00036 2.30159 R6 2.11532 0.00001 0.00000 0.00012 0.00012 2.11544 A1 1.78976 -0.00006 0.00000 -0.00044 -0.00044 1.78932 A2 2.00547 0.00010 0.00000 0.00050 0.00050 2.00597 A3 1.78976 -0.00006 0.00000 -0.00044 -0.00044 1.78932 A4 2.03305 -0.00003 0.00000 -0.00045 -0.00045 2.03260 A5 1.77565 0.00009 0.00000 0.00133 0.00133 1.77699 A6 2.03305 -0.00003 0.00000 -0.00045 -0.00045 2.03260 A7 2.23429 -0.00009 0.00000 -0.00063 -0.00063 2.23366 A8 1.95064 0.00005 0.00000 0.00046 0.00046 1.95110 A9 2.09825 0.00004 0.00000 0.00017 0.00017 2.09843 D1 0.91847 0.00003 0.00000 0.00058 0.00058 0.91906 D2 -2.22312 0.00003 0.00000 0.00058 0.00058 -2.22254 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 -0.91847 -0.00003 0.00000 -0.00058 -0.00058 -0.91906 D6 2.22312 -0.00003 0.00000 -0.00058 -0.00058 2.22254 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-4.147748D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1357 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3296 -DE/DX = 0.0 ! ! R4 R(1,7) 1.1357 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.2181 -DE/DX = -0.0003 ! ! R6 R(2,4) 1.1194 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.5458 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 114.9047 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 102.5458 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 116.485 -DE/DX = 0.0 ! ! A5 A(5,1,7) 101.7374 -DE/DX = 0.0001 ! ! A6 A(6,1,7) 116.485 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.0154 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 111.7634 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.2211 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 52.6247 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -127.3753 -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(7,1,2,3) -52.6247 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 127.3753 -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 0.135917D+01 0.345467D+01 0.115236D+02 x 0.879303D+00 0.223496D+01 0.745504D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103643D+01 0.263433D+01 0.878719D+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 0.458350D+02 0.679205D+01 0.755717D+01 aniso 0.177179D+02 0.262552D+01 0.292128D+01 xx 0.547480D+02 0.811281D+01 0.902672D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.346687D+02 0.513737D+01 0.571609D+01 zx 0.194212D+00 0.287793D-01 0.320213D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.480884D+02 0.712597D+01 0.792871D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10721629 0.00000000 -0.14530752 6 -1.81996698 -0.00000000 2.19628785 8 -1.19315001 -0.00000000 4.41124915 1 -3.86864968 -0.00000000 1.66951163 1 1.19438603 -1.66473205 0.22917152 8 -1.32199032 -0.00000000 -2.34479319 1 1.19438603 1.66473205 0.22917152 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135917D+01 0.345467D+01 0.115236D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135917D+01 0.345467D+01 0.115236D+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 0.458350D+02 0.679205D+01 0.755717D+01 aniso 0.177179D+02 0.262552D+01 0.292128D+01 xx 0.517691D+02 0.767139D+01 0.853558D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.346687D+02 0.513737D+01 0.571609D+01 zx 0.331693D+01 0.491518D+00 0.546887D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.510673D+02 0.756739D+01 0.841986D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\07- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H3O2(-1) glycolate\\-1,1\C,-0.0930092532,0.,-0.0219 294038\C,0.0174971241,0.,1.5093027295\O,1.028712205,0.,2.1884949337\H, -0.9895259208,0.,1.9980956503\H,0.560413977,-0.8809382606,-0.316417566 5\O,-1.3361784971,0.,-0.493592398\H,0.560413977,0.8809382606,-0.316417 5665\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.5311924\RMSD=1.865e- 09\RMSF=1.296e-04\ZeroPoint=0.0447237\Thermal=0.0484178\ETot=-228.4827 745\HTot=-228.4818304\GTot=-228.5123483\Dipole=0.8793029,0.,1.0364262\ DipoleDeriv=1.4588469,0.,0.6307068,0.,0.638216,0.,0.2710864,0.,0.12634 67,1.0865718,0.,0.0939364,0.,0.0275136,0.,0.2341903,0.,0.9618433,-0.98 89715,0.,-0.5865705,0.,-0.3738569,0.,-0.4084045,0.,-1.0220783,-0.32864 2,0.,0.2258119,0.,0.0559128,0.,0.1571722,0.,-0.1058189,-0.3415206,0.25 26259,0.0204456,0.3364812,-0.3142861,-0.0766815,0.0642718,-0.0543633,- 0.0801844,-1.544764,0.,-0.4047757,0.,-0.7192132,0.,-0.3825879,0.,-0.79 9924,-0.3415206,-0.2526259,0.0204456,-0.3364812,-0.3142861,0.0766815,0 .0642718,0.0543633,-0.0801844\Polar=54.7479824,0.,34.6686684,0.1942122 ,0.,48.0884245\Quadrupole=-2.8835903,5.843741,-2.9601507,0.,-7.7523063 ,0.\PG=CS [SG(C2H1O2),X(H2)]\NImag=1\\0.46846885,0.,0.38685290,0.01815 715,0.,0.37042670,-0.06346151,0.,0.04459219,0.79396315,0.,-0.07916653, 0.,0.,0.19626057,0.01001550,0.,-0.12726132,0.15810598,0.,0.57860499,0. 00502542,0.,-0.02201240,-0.51960945,0.,-0.26659345,0.56052881,0.,0.015 03639,0.,0.,-0.05547169,0.,0.,0.01780660,-0.02993117,0.,-0.01123044,-0 .26400708,0.,-0.28056647,0.31453679,0.,0.27994750,-0.00996545,0.,-0.01 023594,-0.17603532,0.,0.10361711,-0.05072066,0.,-0.00993107,0.23055823 ,0.,0.02660574,0.,0.,-0.05978231,0.,0.,0.01912046,0.,0.,0.01928840,0.0 3038659,0.,-0.00621302,0.08139225,0.,-0.11956303,-0.02035960,0.,0.0220 0406,-0.08778267,0.,0.10467517,-0.07000461,0.05848334,0.02416601,-0.00 051602,0.00802958,0.00706231,0.00189682,-0.00275259,0.00005428,-0.0009 7431,-0.00066816,0.00062146,0.10521068,0.05011258,-0.13754102,-0.04674 072,0.00405880,-0.00780574,0.00162080,-0.00389972,0.00332526,-0.002101 80,0.00022265,-0.00075788,-0.00042476,-0.07876892,0.16179269,0.0215493 1,-0.04637801,-0.06268855,0.01440416,-0.03141764,-0.01400514,-0.002458 59,0.00428098,0.00004564,0.00189722,0.00460565,-0.00382413,-0.02454956 ,0.04694032,0.06382214,-0.26005810,0.,-0.07883301,-0.03382482,0.,-0.01 926975,0.00098225,0.,-0.01077603,0.00811181,0.,-0.00487950,-0.04373570 ,0.02146176,-0.00838601,0.37226025,0.,-0.07424645,0.,0.,0.01377143,0., 0.,-0.00314227,0.,0.,-0.00371654,0.,0.02248960,0.01126529,0.01200734,0 .,0.04480325,-0.07172670,0.,-0.10034483,-0.04889167,0.,-0.02320390,-0. 00065416,0.,-0.01024592,0.00053813,0.,0.00674507,-0.00489796,0.0106675 2,0.01163345,0.13053032,0.,0.10378269,-0.07000461,-0.05848334,0.024166 01,-0.00051602,-0.00802958,0.00706231,0.00189682,0.00275259,0.00005428 ,-0.00097431,0.00066816,0.00062146,0.00812313,0.00681284,-0.00245654,- 0.04373570,-0.02248960,-0.00489796,0.10521068,-0.05011258,-0.13754102, 0.04674072,-0.00405880,-0.00780574,-0.00162080,0.00389972,0.00332526,0 .00210180,-0.00022265,-0.00075788,0.00042476,-0.00681284,-0.03027860,0 .00996137,-0.02146176,0.01126529,-0.01066752,0.07876892,0.16179269,0.0 2154931,0.04637801,-0.06268855,0.01440416,0.03141764,-0.01400514,-0.00 245859,-0.00428098,0.00004564,0.00189722,-0.00460565,-0.00382413,-0.00 245654,-0.00996137,0.00501658,-0.00838601,-0.01200734,0.01163345,-0.02 454956,-0.04694032,0.06382214\\-0.00030372,0.,0.00013609,-0.00020374,0 .,-0.00020881,0.00018841,0.,0.00019585,0.00000931,0.,-0.00000897,0.000 16147,-0.00008448,-0.00008246,-0.00001321,0.,0.00005075,0.00016147,0.0 0008448,-0.00008246\\\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 15:19:25 2026.