Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269122/Gau-385664.inp" -scrdir="/scratch/webmo-1704971/269122/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 385665. 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 8-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C2H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.47821 B2 1.25507 B3 1.37022 B4 1.08806 B5 1.095 B6 1.095 B7 1.08901 A1 119.22079 A2 118.70638 A3 124.08313 A4 110.08139 A5 110.08139 A6 110.89262 D1 180. D2 -180. D3 121.24258 D4 -121.24258 D5 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 estimate D2E/DX2 ! ! R2 R(1,6) 1.095 estimate D2E/DX2 ! ! R3 R(1,7) 1.095 estimate D2E/DX2 ! ! R4 R(1,8) 1.089 estimate D2E/DX2 ! ! R5 R(2,3) 1.2551 estimate D2E/DX2 ! ! R6 R(2,5) 1.0881 estimate D2E/DX2 ! ! R7 R(3,4) 1.3702 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0814 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.0814 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.8926 estimate D2E/DX2 ! ! A4 A(6,1,7) 106.8353 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4301 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4301 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2208 estimate D2E/DX2 ! ! A8 A(1,2,5) 124.0831 estimate D2E/DX2 ! ! A9 A(3,2,5) 116.6961 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.7064 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 121.2426 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -58.7574 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -121.2426 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 58.7574 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 35 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 1.478213 3 8 0 1.095358 0.000000 2.090910 4 8 0 1.083056 0.000000 3.461076 5 1 0 -0.901156 0.000000 2.087954 6 1 0 -0.533408 -0.879286 -0.375973 7 1 0 -0.533408 0.879286 -0.375973 8 1 0 1.017411 0.000000 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478213 0.000000 3 O 2.360448 1.255072 0.000000 4 O 3.626577 2.259371 1.370222 0.000000 5 H 2.274123 1.088056 1.996516 2.412999 0.000000 6 H 1.094999 2.120300 3.084077 4.255473 2.641840 7 H 1.094999 2.120300 3.084077 4.255473 2.641840 8 H 1.089014 2.125847 2.480496 3.849998 3.132577 6 7 8 6 H 0.000000 7 H 1.758571 0.000000 8 H 1.782789 1.782789 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 -1.362598 1.131685 0.000000 2 6 0 0.000000 0.558587 0.000000 3 8 0 0.140109 -0.688640 0.000000 4 8 0 1.407881 -1.208509 0.000000 5 1 0 0.911427 1.152867 0.000000 6 1 0 -1.502364 1.769137 0.879286 7 1 0 -1.502364 1.769137 -0.879286 8 1 0 -2.115031 0.344415 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7097292 4.4228364 4.1658189 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 117.2472321752 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= 1.03D-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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -228.989514607 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -- -19.27942 -19.11456 -10.29390 -10.21893 -1.19724 Alpha occ. eigenvalues -- -0.90793 -0.78223 -0.63941 -0.54163 -0.51707 Alpha occ. eigenvalues -- -0.51045 -0.44814 -0.44369 -0.40205 -0.24532 Alpha occ. eigenvalues -- -0.24509 Alpha virt. eigenvalues -- -0.08985 -0.01008 0.01770 0.03375 0.03533 Alpha virt. eigenvalues -- 0.06261 0.06456 0.07003 0.08749 0.11341 Alpha virt. eigenvalues -- 0.11536 0.13501 0.15984 0.20067 0.20475 Alpha virt. eigenvalues -- 0.22274 0.22705 0.24411 0.25076 0.26894 Alpha virt. eigenvalues -- 0.28554 0.31621 0.34618 0.38988 0.39417 Alpha virt. eigenvalues -- 0.42227 0.44995 0.49862 0.50335 0.51604 Alpha virt. eigenvalues -- 0.54052 0.58345 0.61304 0.62194 0.68057 Alpha virt. eigenvalues -- 0.72189 0.75721 0.79169 0.83563 0.97297 Alpha virt. eigenvalues -- 0.97720 0.98235 1.02892 1.04067 1.06881 Alpha virt. eigenvalues -- 1.11828 1.12682 1.13613 1.19458 1.22577 Alpha virt. eigenvalues -- 1.25279 1.34491 1.35705 1.40630 1.43652 Alpha virt. eigenvalues -- 1.53763 1.56532 1.62785 1.62834 1.65495 Alpha virt. eigenvalues -- 1.82024 1.83212 1.84147 1.85518 1.97632 Alpha virt. eigenvalues -- 2.08073 2.14146 2.15434 2.21219 2.25106 Alpha virt. eigenvalues -- 2.28398 2.28857 2.36121 2.47276 2.49479 Alpha virt. eigenvalues -- 2.55471 2.60496 2.68795 2.72208 2.78313 Alpha virt. eigenvalues -- 2.79563 3.07409 3.08875 3.24918 3.27573 Alpha virt. eigenvalues -- 3.29778 3.32665 3.37592 3.41195 3.42414 Alpha virt. eigenvalues -- 3.58766 3.60320 3.94211 4.15117 4.21166 Alpha virt. eigenvalues -- 4.43650 4.85890 4.88105 5.02563 5.05351 Alpha virt. eigenvalues -- 5.50918 6.12446 6.72548 6.78065 6.79678 Alpha virt. eigenvalues -- 6.91707 6.92290 6.93010 6.97404 7.08472 Alpha virt. eigenvalues -- 7.20704 7.52863 23.90968 23.96733 49.79844 Alpha virt. eigenvalues -- 49.90219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217601 0.060167 -0.070459 0.063664 -0.018455 0.396126 2 C 0.060167 5.187308 0.374034 -0.146280 0.385886 -0.038732 3 O -0.070459 0.374034 7.513863 0.162033 -0.025836 0.000578 4 O 0.063664 -0.146280 0.162033 8.349753 0.010188 0.000439 5 H -0.018455 0.385886 -0.025836 0.010188 0.501768 -0.001318 6 H 0.396126 -0.038732 0.000578 0.000439 -0.001318 0.550079 7 H 0.396126 -0.038732 0.000578 0.000439 -0.001318 -0.036466 8 H 0.419838 -0.042757 0.003289 -0.000404 0.003743 -0.021933 7 8 1 C 0.396126 0.419838 2 C -0.038732 -0.042757 3 O 0.000578 0.003289 4 O 0.000439 -0.000404 5 H -0.001318 0.003743 6 H -0.036466 -0.021933 7 H 0.550079 -0.021933 8 H -0.021933 0.504539 Mulliken charges: 1 1 C -0.464609 2 C 0.259106 3 O 0.041920 4 O -0.439831 5 H 0.145341 6 H 0.151227 7 H 0.151227 8 H 0.155618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006536 2 C 0.404447 3 O 0.041920 4 O -0.439831 Electronic spatial extent (au): = 310.0390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4219 Y= 4.4138 Z= -0.0000 Tot= 5.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7857 YY= -25.3021 ZZ= -23.6480 XY= 2.7016 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8738 YY= -0.3902 ZZ= 1.2639 XY= 2.7016 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0404 YYY= 4.2815 ZZZ= -0.0000 XYY= -4.5692 XXY= 4.9014 XXZ= -0.0000 XZZ= -0.3008 YZZ= 0.1530 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.1546 YYYY= -176.5374 ZZZZ= -28.6976 XXXY= 70.4202 XXXZ= 0.0000 YYYX= 70.2104 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.0276 XXZZ= -37.7521 YYZZ= -31.4653 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 20.9227 N-N= 1.172472321752D+02 E-N=-7.719851141953D+02 KE= 2.281920477625D+02 Symmetry A' KE= 2.176012233753D+02 Symmetry A" KE= 1.059082438722D+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 0.000067164 -0.000000000 -0.000001658 2 6 0.000091506 -0.000000000 0.000044299 3 8 -0.000072633 0.000000000 -0.000021221 4 8 0.000000803 0.000000000 -0.000011126 5 1 -0.000007530 0.000000000 -0.000012214 6 1 -0.000027587 0.000011150 -0.000007908 7 1 -0.000027587 -0.000011150 -0.000007908 8 1 -0.000024135 0.000000000 0.000017735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091506 RMS 0.000031424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078303 RMS 0.000019879 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01054 0.01623 0.03609 0.07411 0.07638 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.34241 0.34241 0.34775 0.34927 Eigenvalues --- 0.35038 0.50934 0.81390 RFO step: Lambda=-3.52347444D-08 EMin= 1.05414765D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.95D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79342 -0.00000 0.00000 -0.00000 -0.00000 2.79342 R2 2.06925 0.00001 0.00000 0.00002 0.00002 2.06927 R3 2.06925 0.00001 0.00000 0.00002 0.00002 2.06927 R4 2.05794 -0.00003 0.00000 -0.00008 -0.00008 2.05785 R5 2.37174 -0.00008 0.00000 -0.00010 -0.00010 2.37165 R6 2.05613 -0.00000 0.00000 -0.00000 -0.00000 2.05613 R7 2.58934 -0.00001 0.00000 -0.00002 -0.00002 2.58932 A1 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A2 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A3 1.93544 -0.00000 0.00000 0.00003 0.00003 1.93547 A4 1.86463 -0.00003 0.00000 -0.00029 -0.00029 1.86434 A5 1.90991 0.00001 0.00000 0.00013 0.00013 1.91004 A6 1.90991 0.00001 0.00000 0.00013 0.00013 1.91004 A7 2.08080 0.00002 0.00000 0.00008 0.00008 2.08088 A8 2.16566 -0.00002 0.00000 -0.00013 -0.00013 2.16553 A9 2.03673 0.00001 0.00000 0.00005 0.00005 2.03678 A10 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 D1 2.11608 0.00001 0.00000 0.00018 0.00018 2.11626 D2 -1.02551 0.00001 0.00000 0.00018 0.00018 -1.02533 D3 -2.11608 -0.00001 0.00000 -0.00018 -0.00018 -2.11626 D4 1.02551 -0.00001 0.00000 -0.00018 -0.00018 1.02533 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.761721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2551 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0814 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0814 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8926 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.8353 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.4301 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.4301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2208 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.0831 -DE/DX = 0.0 ! ! A9 A(3,2,5) 116.6961 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.7064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 121.2426 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -58.7574 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.2426 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 58.7574 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.478213 3 8 0 1.095358 0.000000 2.090910 4 8 0 1.083056 0.000000 3.461076 5 1 0 -0.901156 0.000000 2.087954 6 1 0 -0.533408 -0.879286 -0.375973 7 1 0 -0.533408 0.879286 -0.375973 8 1 0 1.017411 0.000000 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478213 0.000000 3 O 2.360448 1.255072 0.000000 4 O 3.626577 2.259371 1.370222 0.000000 5 H 2.274123 1.088056 1.996516 2.412999 0.000000 6 H 1.094999 2.120300 3.084077 4.255473 2.641840 7 H 1.094999 2.120300 3.084077 4.255473 2.641840 8 H 1.089014 2.125847 2.480496 3.849998 3.132577 6 7 8 6 H 0.000000 7 H 1.758571 0.000000 8 H 1.782789 1.782789 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 -1.362598 1.131685 0.000000 2 6 0 -0.000000 0.558587 0.000000 3 8 0 0.140109 -0.688640 -0.000000 4 8 0 1.407881 -1.208509 -0.000000 5 1 0 0.911427 1.152867 0.000000 6 1 0 -1.502364 1.769137 0.879286 7 1 0 -1.502364 1.769137 -0.879286 8 1 0 -2.115031 0.344415 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7097292 4.4228364 4.1658189 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.47821301 B2=1.25507242 B3=1.37022201 B4=1.08805619 B5=1.09499893 B6=1.09499893 B7=1.08901365 A1=119.2207866 A2=118.706378 A3=124.0831271 A4=110.0813943 A5=110.0813943 A6=110.8926203 D1=180. D2=180. D3=121.2425793 D4=-121.2425793 D5=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\08-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2\\0,1\C,0.,0.,0.\C,0.,0 .,1.478213009\O,1.0953582139,0.,2.0909096429\O,1.0830563564,0.,3.46107 64257\H,-0.9011557765,0.,2.0879543868\H,-0.5334077651,-0.8792855468,-0 .3759730547\H,-0.5334077651,0.8792855468,-0.3759730547\H,1.017411452,0 .,-0.3883615106\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.9895146\R MSD=5.693e-09\RMSF=3.142e-05\Dipole=-1.078753,0.,-1.9142181\Quadrupole =1.0914824,0.9396959,-2.0311783,0.,-1.2762496,0.\PG=CS [SG(C2H2O2),X(H 2)]\\@ The archive entry for this job was punched. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:09:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269122/Gau-385665.chk" ------ C2H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.478213009 O,0,1.0953582139,0.,2.0909096429 O,0,1.0830563564,0.,3.4610764257 H,0,-0.9011557765,0.,2.0879543868 H,0,-0.5334077651,-0.8792855468,-0.3759730547 H,0,-0.5334077651,0.8792855468,-0.3759730547 H,0,1.017411452,0.,-0.3883615106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.089 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2551 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3702 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0814 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0814 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.8926 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 106.8353 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.4301 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.4301 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2208 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 124.0831 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 116.6961 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.7064 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 121.2426 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -58.7574 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -121.2426 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 58.7574 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.478213 3 8 0 1.095358 -0.000000 2.090910 4 8 0 1.083056 -0.000000 3.461076 5 1 0 -0.901156 0.000000 2.087954 6 1 0 -0.533408 -0.879286 -0.375973 7 1 0 -0.533408 0.879286 -0.375973 8 1 0 1.017411 -0.000000 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478213 0.000000 3 O 2.360448 1.255072 0.000000 4 O 3.626577 2.259371 1.370222 0.000000 5 H 2.274123 1.088056 1.996516 2.412999 0.000000 6 H 1.094999 2.120300 3.084077 4.255473 2.641840 7 H 1.094999 2.120300 3.084077 4.255473 2.641840 8 H 1.089014 2.125847 2.480496 3.849998 3.132577 6 7 8 6 H 0.000000 7 H 1.758571 0.000000 8 H 1.782789 1.782789 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 -1.362598 1.131685 0.000000 2 6 0 -0.000000 0.558587 0.000000 3 8 0 0.140109 -0.688640 0.000000 4 8 0 1.407881 -1.208509 0.000000 5 1 0 0.911427 1.152867 0.000000 6 1 0 -1.502364 1.769137 0.879286 7 1 0 -1.502364 1.769137 -0.879286 8 1 0 -2.115031 0.344415 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7097292 4.4228364 4.1658189 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 117.2472321752 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= 1.03D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269122/Gau-385665.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) = -228.989514607 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 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 0.34969946D+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= 5.94D+01 6.22D+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= 3.71D+01 2.03D+00. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 4.77D-01 1.27D-01. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 1.54D-03 8.78D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 4.85D-06 4.17D-04. 17 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 5.60D-09 1.33D-05. 5 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 5.50D-12 5.17D-07. 2 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 5.34D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 144 with 24 vectors. Isotropic polarizability for W= 0.000000 39.90 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 -- -19.27942 -19.11456 -10.29390 -10.21893 -1.19724 Alpha occ. eigenvalues -- -0.90793 -0.78223 -0.63941 -0.54163 -0.51707 Alpha occ. eigenvalues -- -0.51045 -0.44814 -0.44369 -0.40205 -0.24532 Alpha occ. eigenvalues -- -0.24509 Alpha virt. eigenvalues -- -0.08985 -0.01008 0.01770 0.03375 0.03533 Alpha virt. eigenvalues -- 0.06261 0.06456 0.07003 0.08749 0.11341 Alpha virt. eigenvalues -- 0.11536 0.13501 0.15984 0.20067 0.20475 Alpha virt. eigenvalues -- 0.22274 0.22705 0.24411 0.25076 0.26894 Alpha virt. eigenvalues -- 0.28554 0.31621 0.34618 0.38988 0.39417 Alpha virt. eigenvalues -- 0.42227 0.44995 0.49862 0.50335 0.51604 Alpha virt. eigenvalues -- 0.54052 0.58345 0.61304 0.62194 0.68057 Alpha virt. eigenvalues -- 0.72189 0.75721 0.79169 0.83563 0.97297 Alpha virt. eigenvalues -- 0.97720 0.98235 1.02892 1.04067 1.06881 Alpha virt. eigenvalues -- 1.11828 1.12682 1.13613 1.19458 1.22577 Alpha virt. eigenvalues -- 1.25279 1.34491 1.35705 1.40630 1.43652 Alpha virt. eigenvalues -- 1.53763 1.56532 1.62785 1.62834 1.65495 Alpha virt. eigenvalues -- 1.82024 1.83212 1.84147 1.85518 1.97632 Alpha virt. eigenvalues -- 2.08073 2.14146 2.15434 2.21219 2.25106 Alpha virt. eigenvalues -- 2.28398 2.28857 2.36121 2.47276 2.49479 Alpha virt. eigenvalues -- 2.55471 2.60496 2.68795 2.72208 2.78313 Alpha virt. eigenvalues -- 2.79563 3.07409 3.08875 3.24918 3.27573 Alpha virt. eigenvalues -- 3.29778 3.32665 3.37592 3.41195 3.42414 Alpha virt. eigenvalues -- 3.58766 3.60320 3.94211 4.15117 4.21166 Alpha virt. eigenvalues -- 4.43650 4.85890 4.88105 5.02563 5.05351 Alpha virt. eigenvalues -- 5.50918 6.12446 6.72548 6.78065 6.79678 Alpha virt. eigenvalues -- 6.91707 6.92290 6.93010 6.97404 7.08472 Alpha virt. eigenvalues -- 7.20704 7.52863 23.90968 23.96733 49.79844 Alpha virt. eigenvalues -- 49.90219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217601 0.060167 -0.070459 0.063664 -0.018455 0.396126 2 C 0.060167 5.187307 0.374034 -0.146280 0.385886 -0.038732 3 O -0.070459 0.374034 7.513862 0.162033 -0.025836 0.000578 4 O 0.063664 -0.146280 0.162033 8.349753 0.010188 0.000439 5 H -0.018455 0.385886 -0.025836 0.010188 0.501768 -0.001318 6 H 0.396126 -0.038732 0.000578 0.000439 -0.001318 0.550079 7 H 0.396126 -0.038732 0.000578 0.000439 -0.001318 -0.036466 8 H 0.419838 -0.042757 0.003289 -0.000404 0.003743 -0.021933 7 8 1 C 0.396126 0.419838 2 C -0.038732 -0.042757 3 O 0.000578 0.003289 4 O 0.000439 -0.000404 5 H -0.001318 0.003743 6 H -0.036466 -0.021933 7 H 0.550079 -0.021933 8 H -0.021933 0.504539 Mulliken charges: 1 1 C -0.464609 2 C 0.259106 3 O 0.041920 4 O -0.439831 5 H 0.145341 6 H 0.151227 7 H 0.151227 8 H 0.155618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006536 2 C 0.404448 3 O 0.041920 4 O -0.439831 APT charges: 1 1 C -0.043525 2 C 0.290847 3 O 0.169711 4 O -0.542720 5 H 0.043410 6 H 0.023084 7 H 0.023084 8 H 0.036109 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038751 2 C 0.334257 3 O 0.169711 4 O -0.542720 Electronic spatial extent (au): = 310.0390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4219 Y= 4.4138 Z= -0.0000 Tot= 5.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7857 YY= -25.3021 ZZ= -23.6480 XY= 2.7016 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8738 YY= -0.3902 ZZ= 1.2639 XY= 2.7016 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0404 YYY= 4.2815 ZZZ= -0.0000 XYY= -4.5692 XXY= 4.9014 XXZ= -0.0000 XZZ= -0.3008 YZZ= 0.1530 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.1546 YYYY= -176.5374 ZZZZ= -28.6976 XXXY= 70.4202 XXXZ= 0.0000 YYYX= 70.2104 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.0276 XXZZ= -37.7521 YYZZ= -31.4653 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 20.9227 N-N= 1.172472321752D+02 E-N=-7.719851144070D+02 KE= 2.281920481119D+02 Symmetry A' KE= 2.176012233760D+02 Symmetry A" KE= 1.059082473589D+01 Exact polarizability: 46.426 -17.091 48.457 -0.000 0.000 24.814 Approx polarizability: 70.323 -35.217 86.108 0.000 -0.000 34.310 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0011 2.9112 4.9644 12.9448 Low frequencies --- 162.0415 256.5516 326.5533 Diagonal vibrational polarizability: 4.3249120 3.9924765 2.0176484 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 -- 162.0413 256.5514 326.5533 Red. masses -- 1.2695 4.1902 3.6221 Frc consts -- 0.0196 0.1625 0.2276 IR Inten -- 1.3212 0.3098 10.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.17 -0.04 -0.18 0.00 2 6 -0.00 -0.00 0.14 0.00 0.00 0.18 0.14 0.21 0.00 3 8 0.00 -0.00 -0.04 0.00 0.00 0.31 0.08 0.20 -0.00 4 8 -0.00 0.00 -0.04 -0.00 -0.00 -0.26 -0.14 -0.18 0.00 5 1 -0.00 -0.00 0.31 0.00 0.00 -0.04 0.08 0.30 0.00 6 1 0.07 0.47 -0.37 -0.39 -0.12 -0.15 -0.33 -0.26 0.01 7 1 -0.07 -0.47 -0.37 0.39 0.12 -0.15 -0.33 -0.26 -0.01 8 1 -0.00 0.00 0.41 0.00 -0.00 -0.62 0.31 -0.51 0.00 4 5 6 A' A" A' Frequencies -- 556.1130 867.6223 897.6510 Red. masses -- 4.5470 1.2111 2.3088 Frc consts -- 0.8285 0.5371 1.0961 IR Inten -- 8.1888 10.4000 18.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.19 0.00 -0.00 0.00 -0.07 -0.05 0.13 -0.00 2 6 0.16 -0.03 -0.00 0.00 -0.00 -0.08 0.07 0.04 0.00 3 8 -0.19 -0.04 0.00 -0.00 -0.00 0.07 -0.18 -0.03 -0.00 4 8 -0.17 0.28 -0.00 0.00 0.00 -0.03 0.18 -0.06 0.00 5 1 0.33 -0.32 -0.00 0.00 -0.00 0.78 0.30 -0.30 -0.00 6 1 0.06 -0.24 0.01 0.37 -0.16 0.12 -0.47 -0.05 0.05 7 1 0.06 -0.24 -0.01 -0.37 0.16 0.12 -0.47 -0.05 -0.05 8 1 0.48 -0.41 -0.00 0.00 -0.00 0.17 0.41 -0.33 0.00 7 8 9 A' A" A' Frequencies -- 972.4416 1066.7065 1156.8345 Red. masses -- 3.6938 1.5700 2.0437 Frc consts -- 2.0580 1.0526 1.6114 IR Inten -- 127.3469 0.0556 5.2939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.18 -0.00 0.00 -0.00 -0.14 -0.17 -0.09 0.00 2 6 0.13 -0.06 0.00 -0.00 -0.00 0.17 0.22 0.01 -0.00 3 8 0.24 -0.17 -0.00 -0.00 0.00 -0.03 -0.06 0.03 0.00 4 8 -0.19 0.10 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 5 1 0.32 -0.35 -0.00 -0.00 0.00 -0.53 0.43 -0.26 0.00 6 1 -0.53 0.01 0.05 0.42 -0.28 0.15 0.17 0.13 -0.10 7 1 -0.53 0.01 -0.05 -0.42 0.28 0.15 0.17 0.13 0.10 8 1 0.12 -0.08 0.00 -0.00 0.00 0.32 -0.64 0.37 0.00 10 11 12 A' A' A' Frequencies -- 1344.9805 1416.8618 1459.4048 Red. masses -- 1.4500 1.3417 1.1511 Frc consts -- 1.5454 1.5869 1.4444 IR Inten -- 14.6586 14.4934 13.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.14 0.07 -0.00 -0.04 -0.05 0.00 2 6 0.11 0.05 -0.00 0.06 0.01 -0.00 -0.03 0.07 0.00 3 8 -0.05 -0.12 -0.00 -0.01 -0.04 -0.00 0.01 -0.05 -0.00 4 8 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 5 1 -0.39 0.81 0.00 -0.09 0.27 0.00 0.06 -0.07 -0.00 6 1 -0.21 0.09 -0.10 0.49 -0.18 0.26 0.13 0.50 -0.35 7 1 -0.21 0.09 0.10 0.49 -0.18 -0.26 0.13 0.50 0.35 8 1 -0.14 0.16 0.00 0.30 -0.35 0.00 0.30 -0.35 -0.00 13 14 15 A" A' A' Frequencies -- 1463.1157 1575.1673 3017.9025 Red. masses -- 1.0438 3.8244 1.0382 Frc consts -- 1.3165 5.5907 5.5714 IR Inten -- 12.3516 0.9423 3.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.05 -0.05 -0.00 0.03 -0.04 -0.00 2 6 -0.00 0.00 -0.02 -0.13 0.41 0.00 0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 0.02 -0.22 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.06 0.38 -0.36 -0.00 -0.01 -0.01 0.00 6 1 -0.44 -0.21 0.05 0.12 -0.31 0.21 -0.08 0.37 0.54 7 1 0.44 0.21 0.05 0.12 -0.31 -0.21 -0.08 0.37 -0.54 8 1 0.00 -0.00 0.72 -0.30 0.29 0.00 -0.24 -0.26 -0.00 16 17 18 A" A' A' Frequencies -- 3060.2161 3129.5748 3145.1244 Red. masses -- 1.0986 1.0988 1.0899 Frc consts -- 6.0619 6.3405 6.3522 IR Inten -- 2.9450 0.8274 5.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.05 -0.07 0.00 -0.02 -0.03 0.00 2 6 -0.00 -0.00 -0.00 0.03 0.02 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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.32 -0.22 0.00 0.76 0.51 -0.00 6 1 -0.09 0.42 0.56 -0.03 0.12 0.18 -0.02 0.06 0.09 7 1 0.09 -0.42 0.56 -0.03 0.12 -0.18 -0.02 0.06 -0.09 8 1 0.00 0.00 -0.02 0.60 0.62 0.00 0.25 0.25 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 36.305593 408.050635 433.226034 X 0.728822 0.684704 0.000000 Y -0.684704 0.728822 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.38569 0.21226 0.19993 Rotational constants (GHZ): 49.70973 4.42284 4.16582 Zero-point vibrational energy 154766.0 (Joules/Mol) 36.98997 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.14 369.12 469.84 800.12 1248.32 (Kelvin) 1291.52 1399.13 1534.75 1664.43 1935.13 2038.55 2099.76 2105.10 2266.31 4342.09 4402.97 4502.76 4525.13 Zero-point correction= 0.058947 (Hartree/Particle) Thermal correction to Energy= 0.063690 Thermal correction to Enthalpy= 0.064634 Thermal correction to Gibbs Free Energy= 0.032233 Sum of electronic and zero-point Energies= -228.930567 Sum of electronic and thermal Energies= -228.925825 Sum of electronic and thermal Enthalpies= -228.924881 Sum of electronic and thermal Free Energies= -228.957282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.966 14.810 68.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.377 Vibrational 38.188 8.848 6.620 Vibration 1 0.622 1.889 2.526 Vibration 2 0.666 1.752 1.685 Vibration 3 0.710 1.622 1.277 Vibration 4 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.149266D-14 -14.826038 -34.138215 Total V=0 0.194000D+13 12.287802 28.293710 Vib (Bot) 0.284777D-26 -26.545495 -61.123261 Vib (Bot) 1 0.124683D+01 0.095807 0.220603 Vib (Bot) 2 0.758363D+00 -0.120123 -0.276593 Vib (Bot) 3 0.573384D+00 -0.241554 -0.556199 Vib (Bot) 4 0.280537D+00 -0.552011 -1.271051 Vib (V=0) 0.370122D+01 0.568345 1.308663 Vib (V=0) 1 0.184335D+01 0.265607 0.611583 Vib (V=0) 2 0.140836D+01 0.148713 0.342424 Vib (V=0) 3 0.126077D+01 0.100636 0.231722 Vib (V=0) 4 0.107332D+01 0.030731 0.070761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.286779D+05 4.457547 10.263881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067187 -0.000000000 -0.000001643 2 6 0.000091558 -0.000000000 0.000044362 3 8 -0.000072698 -0.000000000 -0.000021304 4 8 0.000000793 0.000000000 -0.000011121 5 1 -0.000007515 0.000000000 -0.000012226 6 1 -0.000027585 0.000011154 -0.000007905 7 1 -0.000027585 -0.000011154 -0.000007905 8 1 -0.000024155 0.000000000 0.000017742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091558 RMS 0.000031445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078408 RMS 0.000019895 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 --- 0.00149 0.02206 0.03949 0.05455 0.05481 Eigenvalues --- 0.10609 0.12380 0.13973 0.14442 0.19974 Eigenvalues --- 0.21928 0.31723 0.32695 0.33524 0.34076 Eigenvalues --- 0.34817 0.37073 0.65434 Angle between quadratic step and forces= 49.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016103 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.66D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79342 -0.00000 0.00000 -0.00001 -0.00001 2.79341 R2 2.06925 0.00001 0.00000 0.00004 0.00004 2.06928 R3 2.06925 0.00001 0.00000 0.00004 0.00004 2.06928 R4 2.05794 -0.00003 0.00000 -0.00010 -0.00010 2.05784 R5 2.37174 -0.00008 0.00000 -0.00015 -0.00015 2.37159 R6 2.05613 -0.00000 0.00000 0.00001 0.00001 2.05613 R7 2.58934 -0.00001 0.00000 0.00001 0.00001 2.58935 A1 1.92128 0.00000 0.00000 -0.00004 -0.00004 1.92124 A2 1.92128 0.00000 0.00000 -0.00004 -0.00004 1.92124 A3 1.93544 -0.00000 0.00000 0.00010 0.00010 1.93554 A4 1.86463 -0.00003 0.00000 -0.00040 -0.00040 1.86423 A5 1.90991 0.00001 0.00000 0.00018 0.00018 1.91010 A6 1.90991 0.00001 0.00000 0.00018 0.00018 1.91010 A7 2.08080 0.00002 0.00000 0.00013 0.00013 2.08093 A8 2.16566 -0.00002 0.00000 -0.00024 -0.00024 2.16542 A9 2.03673 0.00001 0.00000 0.00011 0.00011 2.03684 A10 2.07182 0.00000 0.00000 0.00003 0.00003 2.07184 D1 2.11608 0.00001 0.00000 0.00027 0.00027 2.11635 D2 -1.02551 0.00001 0.00000 0.00027 0.00027 -1.02524 D3 -2.11608 -0.00001 0.00000 -0.00027 -0.00027 -2.11635 D4 1.02551 -0.00001 0.00000 -0.00027 -0.00027 1.02524 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.607982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2551 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0814 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0814 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8926 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.8353 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.4301 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.4301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2208 -DE/DX = 0.0 ! ! A8 A(1,2,5) 124.0831 -DE/DX = 0.0 ! ! A9 A(3,2,5) 116.6961 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.7064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 121.2426 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -58.7574 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.2426 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 58.7574 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219726D+01 0.558487D+01 0.186291D+02 x -0.107875D+01 -0.274192D+01 -0.914605D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.191422D+01 -0.486546D+01 -0.162294D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.398992D+02 0.591244D+01 0.657848D+01 aniso 0.373010D+02 0.552743D+01 0.615010D+01 xx 0.359365D+02 0.532524D+01 0.592513D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.248141D+02 0.367707D+01 0.409129D+01 zx 0.126787D+02 0.187879D+01 0.209043D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.589469D+02 0.873502D+01 0.971902D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 -1.37144031 -0.00000000 -2.43358463 8 -0.13659118 -0.00000000 -4.45850763 8 -1.42804212 -0.00000000 -6.70280228 1 -3.42071382 -0.00000000 -2.60133845 1 -0.52933395 1.66160887 1.11384432 1 -0.52933395 -1.66160887 1.11384432 1 2.03527603 0.00000000 -0.30456266 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219726D+01 0.558487D+01 0.186291D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.219726D+01 0.558487D+01 0.186291D+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 0.398992D+02 0.591244D+01 0.657848D+01 aniso 0.373010D+02 0.552743D+01 0.615010D+01 xx 0.306372D+02 0.453996D+01 0.505139D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.248141D+02 0.367707D+01 0.409129D+01 zx 0.327516D+01 0.485329D+00 0.540001D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.642462D+02 0.952030D+01 0.105928D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\08-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2\\0,1\C,0.,0.,0.\C,0.,0.,1.478213009\O,1.0953582139 ,0.,2.0909096429\O,1.0830563564,0.,3.4610764257\H,-0.9011557765,0.,2.0 879543868\H,-0.5334077651,-0.8792855468,-0.3759730547\H,-0.5334077651, 0.8792855468,-0.3759730547\H,1.017411452,0.,-0.3883615106\\Version=ES6 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00790,0.00002759,0.00001115,0.00000790,0.00002415,0.,-0.00001774\\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 2 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:09:13 2025.