Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262291/Gau-172165.inp" -scrdir="/scratch/webmo-1704971/262291/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 172168. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C2H2O2 glyoxal C2h ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.54 B2 1.275 B3 1.09 B4 1.275 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 180. D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,5) 1.275 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.275 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 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 1.540000 3 8 0 1.104182 0.000000 2.177500 4 1 0 -0.943968 0.000000 2.085000 5 8 0 -1.104182 0.000000 -0.637500 6 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.441460 1.275000 0.000000 4 H 2.288733 1.090000 2.050238 0.000000 5 O 1.275000 2.441460 3.577862 2.727210 0.000000 6 H 1.090000 2.288733 2.727210 3.237468 2.050238 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348243 0.686751 0.000000 2 6 0 0.348243 -0.686751 0.000000 3 8 0 -0.348243 -1.754709 -0.000000 4 1 0 1.436636 -0.745906 -0.000000 5 8 0 0.348243 1.754709 -0.000000 6 1 0 -1.436636 0.745906 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5824846 4.5012086 4.1462757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 98.4857865174 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.31D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=41662850. 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) = -227.884900783 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17937 -19.17936 -10.31364 -10.31342 -1.07290 Alpha occ. eigenvalues -- -1.05868 -0.72843 -0.62376 -0.51741 -0.49932 Alpha occ. eigenvalues -- -0.46332 -0.44546 -0.39388 -0.33906 -0.29383 Alpha virt. eigenvalues -- -0.14755 -0.03058 0.01017 0.01379 0.03312 Alpha virt. eigenvalues -- 0.05003 0.06271 0.08667 0.08993 0.13501 Alpha virt. eigenvalues -- 0.14102 0.15028 0.18269 0.19281 0.20525 Alpha virt. eigenvalues -- 0.22149 0.22854 0.24518 0.27643 0.27729 Alpha virt. eigenvalues -- 0.28999 0.36325 0.36705 0.44946 0.48819 Alpha virt. eigenvalues -- 0.50664 0.50741 0.56500 0.57951 0.59063 Alpha virt. eigenvalues -- 0.60275 0.65160 0.68692 0.72365 0.78096 Alpha virt. eigenvalues -- 0.86017 0.90715 0.97795 0.99534 0.99759 Alpha virt. eigenvalues -- 1.06739 1.06872 1.06884 1.08122 1.09105 Alpha virt. eigenvalues -- 1.16696 1.25130 1.33734 1.38491 1.46634 Alpha virt. eigenvalues -- 1.47179 1.49412 1.53400 1.57580 1.67326 Alpha virt. eigenvalues -- 1.78371 1.79586 1.82535 1.86877 1.99502 Alpha virt. eigenvalues -- 2.10537 2.16745 2.37260 2.38953 2.42826 Alpha virt. eigenvalues -- 2.54874 2.61655 2.65418 2.65671 2.76263 Alpha virt. eigenvalues -- 2.87567 2.93332 3.18545 3.21748 3.23708 Alpha virt. eigenvalues -- 3.29050 3.29677 3.30886 3.35396 3.46299 Alpha virt. eigenvalues -- 3.48712 3.59295 3.86630 3.91094 4.25571 Alpha virt. eigenvalues -- 4.95811 4.96203 5.05669 5.09806 5.74022 Alpha virt. eigenvalues -- 5.82276 6.70921 6.74549 6.75832 6.79952 Alpha virt. eigenvalues -- 6.90459 6.94909 7.07329 7.15040 7.15351 Alpha virt. eigenvalues -- 7.18822 23.79980 23.90057 49.84811 49.88073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789917 0.353313 -0.075309 -0.068880 0.396242 0.409301 2 C 0.353313 4.789917 0.396242 0.409301 -0.075309 -0.068880 3 O -0.075309 0.396242 8.039827 -0.043478 0.004858 0.013986 4 H -0.068880 0.409301 -0.043478 0.543301 0.013986 0.005061 5 O 0.396242 -0.075309 0.004858 0.013986 8.039827 -0.043478 6 H 0.409301 -0.068880 0.013986 0.005061 -0.043478 0.543301 Mulliken charges: 1 1 C 0.195416 2 C 0.195416 3 O -0.336126 4 H 0.140710 5 O -0.336126 6 H 0.140710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336126 2 C 0.336126 3 O -0.336126 5 O -0.336126 Electronic spatial extent (au): = 282.6041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8975 YY= -32.0492 ZZ= -21.8748 XY= -4.0074 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0430 YY= -7.1087 ZZ= 3.0657 XY= -4.0074 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.0293 YYYY= -301.7319 ZZZZ= -20.1034 XXXY= -14.6519 XXXZ= -0.0000 YYYX= -13.6999 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -53.0176 XXZZ= -12.5988 YYZZ= -46.0284 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.7785 N-N= 9.848578651741D+01 E-N=-7.319208286166D+02 KE= 2.266542655338D+02 Symmetry AG KE= 1.112940368498D+02 Symmetry BG KE= 4.052888491147D+00 Symmetry AU KE= 3.206240023222D+00 Symmetry BU KE= 1.081011001696D+02 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 -0.087022475 -0.000000000 -0.027588275 2 6 0.087022475 0.000000000 0.027588275 3 8 -0.075349419 -0.000000000 -0.046376041 4 1 -0.006766164 -0.000000000 -0.003455989 5 8 0.075349419 0.000000000 0.046376041 6 1 0.006766164 0.000000000 0.003455989 ------------------------------------------------------------------- Cartesian Forces: Max 0.087022475 RMS 0.042452615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088442610 RMS 0.033011160 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28519 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.74643 R5 0.00000 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00237 D2 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.28519 0.34813 0.34813 Eigenvalues --- 0.74643 0.74643 RFO step: Lambda=-2.29748873D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05797505 RMS(Int)= 0.00034757 Iteration 2 RMS(Cart)= 0.00035741 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02224 0.00000 -0.07218 -0.07218 2.83800 R2 2.40940 -0.08844 0.00000 -0.11495 -0.11495 2.29445 R3 2.05980 0.00413 0.00000 0.01113 0.01113 2.07094 R4 2.40940 -0.08844 0.00000 -0.11495 -0.11495 2.29445 R5 2.05980 0.00413 0.00000 0.01113 0.01113 2.07094 A1 2.09440 0.00038 0.00000 0.00157 0.00157 2.09597 A2 2.09440 -0.00676 0.00000 -0.03667 -0.03667 2.05772 A3 2.09440 0.00638 0.00000 0.03510 0.03510 2.12950 A4 2.09440 0.00038 0.00000 0.00157 0.00157 2.09597 A5 2.09440 -0.00676 0.00000 -0.03667 -0.03667 2.05772 A6 2.09440 0.00638 0.00000 0.03510 0.03510 2.12950 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.088443 0.000450 NO RMS Force 0.033011 0.000300 NO Maximum Displacement 0.123744 0.001800 NO RMS Displacement 0.057950 0.001200 NO Predicted change in Energy=-1.191299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012461 -0.000000 0.019202 2 6 0 0.012461 0.000000 1.520798 3 8 0 1.072967 0.000000 2.112018 4 1 0 -0.947419 0.000000 2.049578 5 8 0 -1.072967 -0.000000 -0.572018 6 1 0 0.947419 -0.000000 -0.509578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501803 0.000000 3 O 2.357548 1.214172 0.000000 4 H 2.235302 1.095892 2.021351 0.000000 5 O 1.214172 2.357548 3.436433 2.624600 0.000000 6 H 1.095892 2.235302 2.624600 3.184289 2.021351 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334610 0.672227 -0.000000 2 6 0 0.334610 -0.672227 -0.000000 3 8 0 -0.334610 -1.685320 0.000000 4 1 0 1.430157 -0.699696 0.000000 5 8 0 0.334610 1.685320 0.000000 6 1 0 -1.430157 0.699696 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0258436 4.8640823 4.4690359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1448380282 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 1.96D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262291/Gau-172168.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000551 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) 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=41662850. 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) = -227.898541115 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.025885105 -0.000000000 -0.012710583 2 6 0.025885105 0.000000000 0.012710583 3 8 -0.011307253 -0.000000000 -0.004525085 4 1 -0.006094585 -0.000000000 -0.001221941 5 8 0.011307253 0.000000000 0.004525085 6 1 0.006094585 0.000000000 0.001221941 ------------------------------------------------------------------- Cartesian Forces: Max 0.025885105 RMS 0.010638322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012079684 RMS 0.005976763 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.19D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7741D-01 Trust test= 1.14D+00 RLast= 1.92D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30913 R2 0.03230 0.70547 R3 0.00451 0.01739 0.34747 R4 0.03230 -0.04097 0.01739 0.70547 R5 0.00451 0.01739 -0.00066 0.01739 0.34747 A1 0.00736 0.01973 0.00008 0.01973 0.00008 A2 -0.00541 -0.02264 0.00103 -0.02264 0.00103 A3 -0.00182 0.00346 -0.00113 0.00346 -0.00113 A4 0.00736 0.01973 0.00008 0.01973 0.00008 A5 -0.00541 -0.02264 0.00103 -0.02264 0.00103 A6 -0.00182 0.00346 -0.00113 0.00346 -0.00113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25113 A2 0.00011 0.15844 A3 -0.00124 0.00148 0.15972 A4 0.00113 0.00011 -0.00124 0.25113 A5 0.00011 -0.00156 0.00148 0.00011 0.15844 A6 -0.00124 0.00148 -0.00028 -0.00124 0.00148 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15972 D1 -0.00000 0.00237 D2 -0.00000 0.00000 0.00237 D3 0.00000 -0.00000 -0.00000 0.00237 D4 -0.00000 0.00000 0.00000 -0.00000 0.00237 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.15187 0.16000 Eigenvalues --- 0.21807 0.22000 0.30379 0.34351 0.34813 Eigenvalues --- 0.68179 0.74643 RFO step: Lambda=-1.32313120D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12161. Iteration 1 RMS(Cart)= 0.01398207 RMS(Int)= 0.00026249 Iteration 2 RMS(Cart)= 0.00038408 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.18D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83800 0.00710 -0.00878 0.03683 0.02805 2.86605 R2 2.29445 -0.01208 -0.01398 -0.00815 -0.02213 2.27232 R3 2.07094 0.00475 0.00135 0.01397 0.01533 2.08626 R4 2.29445 -0.01208 -0.01398 -0.00815 -0.02213 2.27232 R5 2.07094 0.00475 0.00135 0.01397 0.01533 2.08626 A1 2.09597 0.00515 0.00019 0.02585 0.02604 2.12200 A2 2.05772 -0.00673 -0.00446 -0.03557 -0.04003 2.01769 A3 2.12950 0.00158 0.00427 0.00973 0.01400 2.14350 A4 2.09597 0.00515 0.00019 0.02585 0.02604 2.12200 A5 2.05772 -0.00673 -0.00446 -0.03557 -0.04003 2.01769 A6 2.12950 0.00158 0.00427 0.00973 0.01400 2.14350 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012080 0.000450 NO RMS Force 0.005977 0.000300 NO Maximum Displacement 0.030261 0.001800 NO RMS Displacement 0.014078 0.001200 NO Predicted change in Energy=-9.252691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028475 -0.000000 0.012211 2 6 0 0.028475 0.000000 1.527789 3 8 0 1.075767 0.000000 2.118628 4 1 0 -0.948491 -0.000000 2.041946 5 8 0 -1.075767 -0.000000 -0.578628 6 1 0 0.948491 0.000000 -0.501946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516648 0.000000 3 O 2.378307 1.202460 0.000000 4 H 2.228509 1.104001 2.025710 0.000000 5 O 1.202460 2.378307 3.450259 2.623663 0.000000 6 H 1.104001 2.228509 2.623663 3.173315 2.025710 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326620 0.684379 0.000000 2 6 0 0.326620 -0.684379 0.000000 3 8 0 -0.326620 -1.693928 -0.000000 4 1 0 1.430620 -0.686154 -0.000000 5 8 0 0.326620 1.693928 -0.000000 6 1 0 -1.430620 0.686154 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.3428444 4.8080967 4.4300520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1594112782 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 1.99D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262291/Gau-172168.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001582 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) 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=41662850. 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) = -227.899510778 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0033 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 -0.001204254 -0.000000000 -0.003917077 2 6 0.001204254 0.000000000 0.003917077 3 8 0.001308447 -0.000000000 -0.000314716 4 1 -0.001990687 0.000000000 -0.000391617 5 8 -0.001308447 0.000000000 0.000314716 6 1 0.001990687 -0.000000000 0.000391617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917077 RMS 0.001588885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003228083 RMS 0.001295394 Search for a local minimum. Step number 3 out of a maximum of 25 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= -9.70D-04 DEPred=-9.25D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 8.4853D-01 2.5437D-01 Trust test= 1.05D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28835 R2 0.06304 0.76189 R3 -0.00786 0.02279 0.34173 R4 0.06304 0.01546 0.02279 0.76189 R5 -0.00786 0.02279 -0.00639 0.02279 0.34173 A1 -0.00673 0.00973 -0.00436 0.00973 -0.00436 A2 0.00747 -0.00791 0.00438 -0.00791 0.00438 A3 -0.00835 0.01899 -0.00580 0.01899 -0.00580 A4 -0.00673 0.00973 -0.00436 0.00973 -0.00436 A5 0.00747 -0.00791 0.00438 -0.00791 0.00438 A6 -0.00835 0.01899 -0.00580 0.01899 -0.00580 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25037 A2 -0.00083 0.16110 A3 -0.00692 0.00694 0.15749 A4 0.00037 -0.00083 -0.00692 0.25037 A5 -0.00083 0.00110 0.00694 -0.00083 0.16110 A6 -0.00692 0.00694 -0.00251 -0.00692 0.00694 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15749 D1 -0.00000 0.00237 D2 -0.00000 0.00000 0.00237 D3 -0.00000 -0.00000 0.00000 0.00237 D4 -0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.13668 0.16000 Eigenvalues --- 0.22000 0.23351 0.27412 0.33759 0.34813 Eigenvalues --- 0.74643 0.79884 RFO step: Lambda=-8.89926868D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12777. Iteration 1 RMS(Cart)= 0.00512771 RMS(Int)= 0.00002446 Iteration 2 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.70D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86605 0.00323 0.00358 0.00926 0.01285 2.87890 R2 2.27232 0.00098 -0.00283 0.00204 -0.00079 2.27153 R3 2.08626 0.00158 0.00196 0.00372 0.00568 2.09194 R4 2.27232 0.00098 -0.00283 0.00204 -0.00079 2.27153 R5 2.08626 0.00158 0.00196 0.00372 0.00568 2.09194 A1 2.12200 -0.00050 0.00333 -0.00491 -0.00159 2.12042 A2 2.01769 -0.00108 -0.00512 -0.00436 -0.00948 2.00821 A3 2.14350 0.00158 0.00179 0.00928 0.01107 2.15456 A4 2.12200 -0.00050 0.00333 -0.00491 -0.00159 2.12042 A5 2.01769 -0.00108 -0.00512 -0.00436 -0.00948 2.00821 A6 2.14350 0.00158 0.00179 0.00928 0.01107 2.15456 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.008270 0.001800 NO RMS Displacement 0.005126 0.001200 NO Predicted change in Energy=-5.789359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030402 -0.000000 0.008884 2 6 0 0.030402 0.000000 1.531116 3 8 0 1.079657 0.000000 2.117610 4 1 0 -0.952868 0.000000 2.039689 5 8 0 -1.079657 -0.000000 -0.577610 6 1 0 0.952868 -0.000000 -0.499689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523447 0.000000 3 O 2.383056 1.202044 0.000000 4 H 2.230497 1.107007 2.034017 0.000000 5 O 1.202044 2.383056 3.453527 2.620369 0.000000 6 H 1.107007 2.230497 2.620369 3.174944 2.034017 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327636 0.687661 0.000000 2 6 0 0.327636 -0.687661 0.000000 3 8 0 -0.327636 -1.695396 -0.000000 4 1 0 1.434614 -0.679669 -0.000000 5 8 0 0.327636 1.695396 -0.000000 6 1 0 -1.434614 0.679669 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0079949 4.7964137 4.4180598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0348577421 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.03D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262291/Gau-172168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=41662850. 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) = -227.899573583 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.000331523 0.000000000 -0.000792272 2 6 -0.000331523 -0.000000000 0.000792272 3 8 0.000277439 0.000000000 0.000083730 4 1 0.000042831 0.000000000 -0.000063767 5 8 -0.000277439 -0.000000000 -0.000083730 6 1 -0.000042831 -0.000000000 0.000063767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792272 RMS 0.000303221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811141 RMS 0.000237640 Search for a local minimum. Step number 4 out of a maximum of 25 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= -6.28D-05 DEPred=-5.79D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7099D-02 Trust test= 1.08D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25191 R2 0.04752 0.74244 R3 -0.01414 0.01838 0.34636 R4 0.04752 -0.00399 0.01838 0.74244 R5 -0.01414 0.01838 -0.00177 0.01838 0.34636 A1 0.00040 0.00995 -0.00108 0.00995 -0.00108 A2 0.01411 -0.01325 0.00399 -0.01325 0.00399 A3 -0.01425 0.01101 -0.00126 0.01101 -0.00126 A4 0.00040 0.00995 -0.00108 0.00995 -0.00108 A5 0.01411 -0.01325 0.00399 -0.01325 0.00399 A6 -0.01425 0.01101 -0.00126 0.01101 -0.00126 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.25013 A2 -0.00579 0.15887 A3 -0.00564 0.00709 0.16308 A4 0.00013 -0.00579 -0.00564 0.25013 A5 -0.00579 -0.00113 0.00709 -0.00579 0.15887 A6 -0.00564 0.00709 0.00308 -0.00564 0.00709 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16308 D1 -0.00000 0.00237 D2 -0.00000 0.00000 0.00237 D3 0.00000 -0.00000 -0.00000 0.00237 D4 -0.00000 0.00000 0.00000 -0.00000 0.00237 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.13484 0.16000 Eigenvalues --- 0.22000 0.23975 0.24866 0.34783 0.34813 Eigenvalues --- 0.74643 0.75243 RFO step: Lambda=-1.70134668D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10865. Iteration 1 RMS(Cart)= 0.00082242 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.95D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87890 0.00081 0.00140 0.00190 0.00330 2.88219 R2 2.27153 0.00028 -0.00009 0.00023 0.00015 2.27168 R3 2.09194 -0.00007 0.00062 -0.00068 -0.00006 2.09188 R4 2.27153 0.00028 -0.00009 0.00023 0.00015 2.27168 R5 2.09194 -0.00007 0.00062 -0.00068 -0.00006 2.09188 A1 2.12042 -0.00007 -0.00017 -0.00012 -0.00029 2.12012 A2 2.00821 -0.00000 -0.00103 0.00061 -0.00042 2.00779 A3 2.15456 0.00007 0.00120 -0.00049 0.00071 2.15527 A4 2.12042 -0.00007 -0.00017 -0.00012 -0.00029 2.12012 A5 2.00821 -0.00000 -0.00103 0.00061 -0.00042 2.00779 A6 2.15456 0.00007 0.00120 -0.00049 0.00071 2.15527 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.449167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030442 -0.000000 0.008012 2 6 0 0.030442 0.000000 1.531988 3 8 0 1.079940 0.000000 2.118204 4 1 0 -0.953008 -0.000000 2.040143 5 8 0 -1.079940 -0.000000 -0.578204 6 1 0 0.953008 0.000000 -0.500143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202121 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202121 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327892 0.688505 -0.000000 2 6 0 0.327892 -0.688505 -0.000000 3 8 0 -0.327892 -1.695999 0.000000 4 1 0 1.434837 -0.680244 0.000000 5 8 0 0.327892 1.695999 0.000000 6 1 0 -1.434837 0.680244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9455256 4.7920680 4.4139840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9976065017 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.04D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262291/Gau-172168.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=41662850. 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) = -227.899575172 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 0.000065721 0.000000000 -0.000124003 2 6 -0.000065721 -0.000000000 0.000124003 3 8 -0.000017118 -0.000000000 -0.000020429 4 1 0.000058423 0.000000000 -0.000019572 5 8 0.000017118 0.000000000 0.000020429 6 1 -0.000058423 -0.000000000 0.000019572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124003 RMS 0.000051857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082963 RMS 0.000033834 Search for a local minimum. Step number 5 out of a maximum of 25 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= -1.59D-06 DEPred=-1.45D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-03 DXNew= 8.4853D-01 1.0585D-02 Trust test= 1.10D+00 RLast= 3.53D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22658 R2 0.05214 0.75764 R3 0.00164 0.02826 0.34627 R4 0.05214 0.01121 0.02826 0.75764 R5 0.00164 0.02826 -0.00185 0.02826 0.34627 A1 0.00714 0.01602 -0.00379 0.01602 -0.00379 A2 0.00966 -0.01547 0.00379 -0.01547 0.00379 A3 -0.01523 0.01687 0.00082 0.01687 0.00082 A4 0.00714 0.01602 -0.00379 0.01602 -0.00379 A5 0.00966 -0.01547 0.00379 -0.01547 0.00379 A6 -0.01523 0.01687 0.00082 0.01687 0.00082 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24666 A2 -0.00625 0.16040 A3 -0.00729 0.00838 0.16484 A4 -0.00334 -0.00625 -0.00729 0.24666 A5 -0.00625 0.00040 0.00838 -0.00625 0.16040 A6 -0.00729 0.00838 0.00484 -0.00729 0.00838 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16484 D1 -0.00000 0.00237 D2 -0.00000 0.00000 0.00237 D3 0.00000 -0.00000 -0.00000 0.00237 D4 -0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.13380 0.16000 Eigenvalues --- 0.22000 0.22259 0.24366 0.33956 0.34813 Eigenvalues --- 0.74643 0.78964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.29966287D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10537 -0.10537 Iteration 1 RMS(Cart)= 0.00011138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 0.00008 0.00035 0.00004 0.00039 2.88258 R2 2.27168 -0.00002 0.00002 -0.00005 -0.00004 2.27164 R3 2.09188 -0.00006 -0.00001 -0.00017 -0.00018 2.09171 R4 2.27168 -0.00002 0.00002 -0.00005 -0.00004 2.27164 R5 2.09188 -0.00006 -0.00001 -0.00017 -0.00018 2.09171 A1 2.12012 -0.00002 -0.00003 -0.00007 -0.00010 2.12002 A2 2.00779 0.00002 -0.00004 0.00012 0.00008 2.00787 A3 2.15527 0.00000 0.00007 -0.00006 0.00002 2.15529 A4 2.12012 -0.00002 -0.00003 -0.00007 -0.00010 2.12002 A5 2.00779 0.00002 -0.00004 0.00012 0.00008 2.00787 A6 2.15527 0.00000 0.00007 -0.00006 0.00002 2.15529 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.145984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.4742 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0379 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.4879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4742 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.0379 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.4879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030442 -0.000000 0.008012 2 6 0 0.030442 0.000000 1.531988 3 8 0 1.079940 0.000000 2.118204 4 1 0 -0.953008 -0.000000 2.040143 5 8 0 -1.079940 -0.000000 -0.578204 6 1 0 0.953008 0.000000 -0.500143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202121 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202121 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327892 0.688505 -0.000000 2 6 0 0.327892 -0.688505 -0.000000 3 8 0 -0.327892 -1.695999 -0.000000 4 1 0 1.434837 -0.680244 0.000000 5 8 0 0.327892 1.695999 0.000000 6 1 0 -1.434837 0.680244 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9455256 4.7920680 4.4139840 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 Alpha occ. eigenvalues -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 Alpha occ. eigenvalues -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 Alpha virt. eigenvalues -- -0.12872 -0.00878 0.01179 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06548 0.08697 0.09133 0.14138 Alpha virt. eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24558 0.24745 0.27799 0.29344 Alpha virt. eigenvalues -- 0.30084 0.39082 0.39772 0.45913 0.48982 Alpha virt. eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 Alpha virt. eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 Alpha virt. eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 Alpha virt. eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 Alpha virt. eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 Alpha virt. eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 Alpha virt. eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 Alpha virt. eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 Alpha virt. eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 Alpha virt. eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 Alpha virt. eigenvalues -- 3.29981 3.30048 3.32177 3.37270 3.48799 Alpha virt. eigenvalues -- 3.55604 3.65219 3.91123 3.91280 4.28530 Alpha virt. eigenvalues -- 4.97421 4.97924 5.09790 5.16057 5.90679 Alpha virt. eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 Alpha virt. eigenvalues -- 7.21589 23.90172 24.01844 49.88641 49.92318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819724 0.357946 -0.084041 -0.087926 0.393594 0.408930 2 C 0.357946 4.819724 0.393594 0.408930 -0.084041 -0.087926 3 O -0.084041 0.393594 8.023529 -0.050296 0.006852 0.021186 4 H -0.087926 0.408930 -0.050296 0.581284 0.021186 0.007770 5 O 0.393594 -0.084041 0.006852 0.021186 8.023529 -0.050296 6 H 0.408930 -0.087926 0.021186 0.007770 -0.050296 0.581284 Mulliken charges: 1 1 C 0.191772 2 C 0.191772 3 O -0.310823 4 H 0.119051 5 O -0.310823 6 H 0.119051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310823 2 C 0.310823 3 O -0.310823 5 O -0.310823 Electronic spatial extent (au): = 268.3651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3319 YY= -31.0861 ZZ= -21.4815 XY= -3.4420 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3012 YY= -6.4529 ZZ= 3.1517 XY= -3.4420 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.4400 YYYY= -279.9497 ZZZZ= -19.2166 XXXY= -11.7130 XXXZ= -0.0000 YYYX= -11.9760 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -50.5726 XXZZ= -12.4324 YYZZ= -42.8198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3177 N-N= 1.019976065017D+02 E-N=-7.392516667608D+02 KE= 2.271349877191D+02 Symmetry AG KE= 1.114658151344D+02 Symmetry BG KE= 4.077746634967D+00 Symmetry AU KE= 3.292679385850D+00 Symmetry BU KE= 1.082987465639D+02 B after Tr= 0.015925 0.000000 0.000087 Rot= 0.999985 -0.000000 0.005472 0.000000 Ang= 0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.52519158 B2=1.20212141 B3=1.10697592 B4=1.20212141 B5=1.10697592 A1=121.47415881 A2=115.03790171 A3=121.47415881 A4=115.03790171 D1=180. D2=180. D3=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2O2 glyoxal C2h\\0,1\C,-0. 0304422433,0.,0.0080120675\C,0.0304422433,0.,1.5319879325\O,1.07994027 95,0.,2.1182044056\H,-0.9530076803,0.,2.0401433533\O,-1.0799402795,0., -0.5782044056\H,0.9530076803,0.,-0.5001433533\\Version=ES64L-G16RevC.0 1\State=1-AG\HF=-227.8995752\RMSD=1.799e-09\RMSF=5.186e-05\Dipole=0.,0 .,0.\Quadrupole=-1.2272786,2.3432103,-1.1159316,0.,-4.437716,0.\PG=C02 H [SGH(C2H2O2)]\\@ The archive entry for this job was punched. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 2 minutes 23.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:12:24 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-1704971/262291/Gau-172168.chk" ------------------ C2H2O2 glyoxal C2h ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0304422433,0.,0.0080120675 C,0,0.0304422433,0.,1.5319879325 O,0,1.0799402795,0.,2.1182044056 H,0,-0.9530076803,0.,2.0401433533 O,0,-1.0799402795,0.,-0.5782044056 H,0,0.9530076803,0.,-0.5001433533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2021 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.4742 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.0379 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.4879 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4742 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 115.0379 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 123.4879 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030442 -0.000000 0.008012 2 6 0 0.030442 0.000000 1.531988 3 8 0 1.079940 0.000000 2.118204 4 1 0 -0.953008 -0.000000 2.040143 5 8 0 -1.079940 -0.000000 -0.578204 6 1 0 0.953008 0.000000 -0.500143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202121 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202121 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327892 0.688505 -0.000000 2 6 0 0.327892 -0.688505 0.000000 3 8 0 -0.327892 -1.695999 0.000000 4 1 0 1.434837 -0.680244 -0.000000 5 8 0 0.327892 1.695999 0.000000 6 1 0 -1.434837 0.680244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9455256 4.7920680 4.4139840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9976065017 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.04D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262291/Gau-172168.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=41662850. 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) = -227.899575172 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 120 NOA= 15 NOB= 15 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.32051060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=41612557. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.31D-14 8.33D-09 XBig12= 3.37D+01 4.25D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.31D-14 8.33D-09 XBig12= 6.06D+00 6.68D-01. 12 vectors produced by pass 2 Test12= 1.31D-14 8.33D-09 XBig12= 4.24D-01 1.50D-01. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 6.81D-03 1.85D-02. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 6.46D-05 1.47D-03. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 1.80D-07 8.20D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 2.37D-10 3.04D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 4.31D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 83 with 12 vectors. Isotropic polarizability for W= 0.000000 30.18 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 Alpha occ. eigenvalues -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 Alpha occ. eigenvalues -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 Alpha virt. eigenvalues -- -0.12872 -0.00878 0.01179 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06548 0.08697 0.09133 0.14138 Alpha virt. eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24558 0.24745 0.27799 0.29344 Alpha virt. eigenvalues -- 0.30084 0.39082 0.39772 0.45913 0.48982 Alpha virt. eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 Alpha virt. eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 Alpha virt. eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 Alpha virt. eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 Alpha virt. eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 Alpha virt. eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 Alpha virt. eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 Alpha virt. eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 Alpha virt. eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 Alpha virt. eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 Alpha virt. eigenvalues -- 3.29981 3.30048 3.32177 3.37270 3.48799 Alpha virt. eigenvalues -- 3.55604 3.65219 3.91123 3.91280 4.28530 Alpha virt. eigenvalues -- 4.97421 4.97924 5.09790 5.16057 5.90679 Alpha virt. eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 Alpha virt. eigenvalues -- 7.21589 23.90172 24.01844 49.88641 49.92318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819724 0.357946 -0.084041 -0.087926 0.393594 0.408930 2 C 0.357946 4.819724 0.393594 0.408930 -0.084041 -0.087926 3 O -0.084041 0.393594 8.023529 -0.050296 0.006852 0.021186 4 H -0.087926 0.408930 -0.050296 0.581284 0.021186 0.007770 5 O 0.393594 -0.084041 0.006852 0.021186 8.023529 -0.050296 6 H 0.408930 -0.087926 0.021186 0.007770 -0.050296 0.581284 Mulliken charges: 1 1 C 0.191772 2 C 0.191772 3 O -0.310823 4 H 0.119051 5 O -0.310823 6 H 0.119051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310823 2 C 0.310823 3 O -0.310823 5 O -0.310823 APT charges: 1 1 C 0.596657 2 C 0.596657 3 O -0.558043 4 H -0.038615 5 O -0.558043 6 H -0.038615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.558043 2 C 0.558043 3 O -0.558043 5 O -0.558043 Electronic spatial extent (au): = 268.3651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3319 YY= -31.0861 ZZ= -21.4815 XY= -3.4420 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3012 YY= -6.4529 ZZ= 3.1517 XY= -3.4420 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.4400 YYYY= -279.9497 ZZZZ= -19.2166 XXXY= -11.7130 XXXZ= 0.0000 YYYX= -11.9760 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5726 XXZZ= -12.4324 YYZZ= -42.8198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3177 N-N= 1.019976065017D+02 E-N=-7.392516665358D+02 KE= 2.271349875721D+02 Symmetry AG KE= 1.114658150757D+02 Symmetry BG KE= 4.077746621272D+00 Symmetry AU KE= 3.292679363202D+00 Symmetry BU KE= 1.082987465120D+02 Exact polarizability: 32.132 4.336 40.129 -0.000 -0.000 18.273 Approx polarizability: 45.223 13.941 61.521 -0.000 -0.000 26.023 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9925 -0.0009 0.0006 0.0011 1.9014 12.0544 Low frequencies --- 123.7086 340.2327 549.8793 Diagonal vibrational polarizability: 8.4434032 5.9940796 61.8654771 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 AU BU AG Frequencies -- 123.7086 340.2327 549.8793 Red. masses -- 4.5160 4.3304 9.4877 Frc consts -- 0.0407 0.2953 1.6902 IR Inten -- 35.1343 52.2486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.28 0.24 -0.13 -0.00 -0.13 -0.31 0.00 2 6 -0.00 0.00 -0.28 0.24 -0.13 -0.00 0.13 0.31 0.00 3 8 0.00 -0.00 0.25 -0.19 0.14 0.00 -0.02 0.45 -0.00 4 1 -0.00 0.00 -0.60 0.23 -0.56 0.00 0.12 0.42 0.00 5 8 0.00 -0.00 0.25 -0.19 0.14 0.00 0.02 -0.45 -0.00 6 1 -0.00 0.00 -0.60 0.23 -0.56 0.00 -0.12 -0.42 0.00 4 5 6 AU AG BG Frequencies -- 811.4543 1063.6089 1076.3241 Red. masses -- 1.2297 4.7628 1.8851 Frc consts -- 0.4771 3.1745 1.2867 IR Inten -- 2.0309 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 0.33 -0.23 -0.00 0.00 -0.00 0.19 2 6 -0.00 0.00 -0.10 -0.33 0.23 0.00 -0.00 0.00 -0.19 3 8 0.00 -0.00 0.03 0.04 -0.07 -0.00 0.00 -0.00 0.04 4 1 -0.00 0.00 0.70 -0.36 0.45 -0.00 -0.00 0.00 0.68 5 8 0.00 -0.00 0.03 -0.04 0.07 0.00 -0.00 0.00 -0.04 6 1 0.00 -0.00 0.70 0.36 -0.45 0.00 0.00 -0.00 -0.68 7 8 9 BU AG BU Frequencies -- 1336.5486 1376.2725 1793.5310 Red. masses -- 1.1998 1.2122 11.4164 Frc consts -- 1.2627 1.3528 21.6370 IR Inten -- 7.4059 0.0000 214.0978 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.00 -0.05 0.04 -0.00 0.25 0.45 -0.00 2 6 0.05 -0.06 0.00 0.05 -0.04 0.00 0.25 0.45 0.00 3 8 -0.04 -0.00 -0.00 -0.05 -0.03 -0.00 -0.21 -0.33 -0.00 4 1 0.07 0.70 -0.00 0.06 0.70 -0.00 0.28 -0.04 -0.00 5 8 -0.04 -0.00 0.00 0.05 0.03 0.00 -0.21 -0.33 -0.00 6 1 0.07 0.70 -0.00 -0.06 -0.70 -0.00 0.28 -0.04 0.00 10 11 12 AG BU AG Frequencies -- 1794.5391 2936.9236 2940.7395 Red. masses -- 9.0946 1.0902 1.0875 Frc consts -- 17.2561 5.5403 5.5409 IR Inten -- 0.0000 124.4121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.41 0.00 -0.06 -0.00 0.00 0.06 -0.01 0.00 2 6 -0.26 -0.41 -0.00 -0.06 -0.00 0.00 -0.06 0.01 0.00 3 8 0.17 0.26 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.20 0.36 0.00 0.70 -0.01 -0.00 0.70 -0.01 -0.00 5 8 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.20 -0.36 -0.00 0.70 -0.01 -0.00 -0.70 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 58.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 32.258902 376.610096 408.868998 X 0.108537 0.994092 0.000000 Y 0.994092 -0.108537 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.68496 0.22998 0.21184 Rotational constants (GHZ): 55.94553 4.79207 4.41398 Zero-point vibrational energy 96561.1 (Joules/Mol) 23.07867 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.99 489.52 791.15 1167.50 1530.30 (Kelvin) 1548.59 1923.00 1980.15 2580.49 2581.94 4225.58 4231.07 Zero-point correction= 0.036778 (Hartree/Particle) Thermal correction to Energy= 0.041015 Thermal correction to Enthalpy= 0.041959 Thermal correction to Gibbs Free Energy= 0.011063 Sum of electronic and zero-point Energies= -227.862797 Sum of electronic and thermal Energies= -227.858560 Sum of electronic and thermal Enthalpies= -227.857616 Sum of electronic and thermal Free Energies= -227.888512 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.737 12.170 65.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 21.745 Vibrational 23.960 6.208 5.186 Vibration 1 0.610 1.929 3.042 Vibration 2 0.720 1.595 1.211 Vibration 3 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.815262D-05 -5.088703 -11.717171 Total V=0 0.673098D+12 11.828078 27.235157 Vib (Bot) 0.372187D-16 -16.429239 -37.829720 Vib (Bot) 1 0.165049D+01 0.217612 0.501069 Vib (Bot) 2 0.545678D+00 -0.263064 -0.605726 Vib (Bot) 3 0.285427D+00 -0.544505 -1.253769 Vib (V=0) 0.307286D+01 0.487542 1.122608 Vib (V=0) 1 0.222456D+01 0.347244 0.799558 Vib (V=0) 2 0.124011D+01 0.093461 0.215201 Vib (V=0) 3 0.107573D+01 0.031705 0.073002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173643D+08 7.239657 16.669927 Rotational 0.126147D+05 4.100878 9.442622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065716 0.000000000 -0.000124009 2 6 -0.000065716 -0.000000000 0.000124009 3 8 -0.000017119 -0.000000000 -0.000020430 4 1 0.000058419 0.000000000 -0.000019572 5 8 0.000017119 0.000000000 0.000020430 6 1 -0.000058419 -0.000000000 0.000019572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124009 RMS 0.000051858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082968 RMS 0.000033834 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22447 R2 0.05223 0.85964 R3 0.00223 0.03385 0.30563 R4 0.05223 0.00143 0.00673 0.85964 R5 0.00223 0.00673 0.00152 0.03385 0.30563 A1 0.00567 0.02530 -0.01073 0.01603 -0.00379 A2 0.00855 -0.04047 0.01045 -0.00748 0.00390 A3 -0.01422 0.01517 0.00028 -0.00855 -0.00011 A4 0.00567 0.01603 -0.00379 0.02530 -0.01073 A5 0.00855 -0.00748 0.00390 -0.04047 0.01045 A6 -0.01422 -0.00855 -0.00011 0.01517 0.00028 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.13149 A2 -0.05356 0.08799 A3 -0.07793 -0.03443 0.11237 A4 0.03766 -0.03185 -0.00581 0.13149 A5 -0.03185 0.02786 0.00399 -0.05356 0.08799 A6 -0.00581 0.00399 0.00182 -0.07793 -0.03443 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.11237 D1 -0.00000 0.02283 D2 -0.00000 -0.00088 0.03999 D3 0.00000 -0.00088 -0.03816 0.03999 D4 0.00000 -0.02459 0.00271 0.00271 0.03001 ITU= 0 Eigenvalues --- 0.00313 0.05155 0.07815 0.08541 0.13391 Eigenvalues --- 0.17625 0.22374 0.24372 0.30338 0.31236 Eigenvalues --- 0.86178 0.87815 Angle between quadratic step and forces= 13.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.30D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88219 0.00008 0.00000 0.00039 0.00039 2.88258 R2 2.27168 -0.00002 0.00000 -0.00003 -0.00003 2.27165 R3 2.09188 -0.00006 0.00000 -0.00020 -0.00020 2.09168 R4 2.27168 -0.00002 0.00000 -0.00003 -0.00003 2.27165 R5 2.09188 -0.00006 0.00000 -0.00020 -0.00020 2.09168 A1 2.12012 -0.00002 0.00000 -0.00010 -0.00010 2.12003 A2 2.00779 0.00002 0.00000 0.00009 0.00009 2.00788 A3 2.15527 0.00000 0.00000 0.00001 0.00001 2.15528 A4 2.12012 -0.00002 0.00000 -0.00010 -0.00010 2.12003 A5 2.00779 0.00002 0.00000 0.00009 0.00009 2.00788 A6 2.15527 0.00000 0.00000 0.00001 0.00001 2.15528 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.313391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0 ! ! R3 R(1,6) 1.107 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.2021 -DE/DX = 0.0 ! ! R5 R(2,4) 1.107 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.4742 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.0379 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.4879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4742 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.0379 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.4879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.301779D+02 0.447190D+01 0.497566D+01 aniso 0.205734D+02 0.304866D+01 0.339209D+01 xx 0.374400D+02 0.554803D+01 0.617302D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.182730D+02 0.270778D+01 0.301281D+01 zx 0.575132D+01 0.852257D+00 0.948264D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.348207D+02 0.515989D+01 0.574115D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H2O2 glyoxal C2h\\0,1\C,-0.0304422433,0.,0.0080120675\C ,0.0304422433,0.,1.5319879325\O,1.0799402795,0.,2.1182044056\H,-0.9530 076803,0.,2.0401433533\O,-1.0799402795,0.,-0.5782044056\H,0.9530076803 ,0.,-0.5001433533\\Version=ES64L-G16RevC.01\State=1-AG\HF=-227.8995752 \RMSD=3.429e-10\RMSF=5.186e-05\ZeroPoint=0.0367782\Thermal=0.0410149\E Tot=-227.8585602\HTot=-227.857616\GTot=-227.888512\Dipole=0.,0.,0.\Dip oleDeriv=0.8760983,0.,0.096792,0.,0.2504109,0.,0.1269569,0.,0.663463,0 .8760983,0.,0.096792,0.,0.2504109,0.,0.1269569,0.,0.663463,-0.7291656, 0.,-0.1981726,0.,-0.3336556,0.,-0.201577,0.,-0.6113069,-0.1469327,0.,0 .1013806,0.,0.0832447,0.,0.07462,0.,-0.0521561,-0.7291656,0.,-0.198172 6,0.,-0.3336556,0.,-0.201577,0.,-0.6113069,-0.1469327,0.,0.1013806,0., 0.0832447,0.,0.07462,0.,-0.0521561\Polar=37.4399823,0.,18.2729865,5.75 13185,0.,34.8206674\Quadrupole=-1.2272787,2.3432101,-1.1159313,0.,-4.4 377157,0.\PG=C02H [SGH(C2H2O2)]\NImag=0\\0.92861715,0.,0.15345890,0.13 582523,0.,0.56760111,-0.08882690,0.,0.06867747,0.92861715,0.,-0.097668 55,0.,0.,0.15345890,0.06867747,0.,-0.15513828,0.13582523,0.,0.56760111 ,-0.01591877,0.,-0.03303668,-0.61700710,0.,-0.27261688,0.66984281,0.,0 .02434297,0.,0.,-0.04796569,0.,0.,0.01627693,-0.05929219,0.,-0.0172649 5,-0.27547683,0.,-0.25846853,0.33533452,0.,0.26726327,-0.00146820,0.,- 0.00673651,-0.20539618,0.,0.10788737,-0.04707366,0.,-0.00242233,0.2502 2599,0.,0.02089313,0.,0.,-0.05306076,0.,0.,0.01658723,0.,0.,0.02102880 ,0.03227169,0.,-0.00946148,0.09799463,0.,-0.12726787,-0.02158463,0.,0. 02205117,-0.10236032,0.,0.11695693,-0.61700710,0.,-0.27261688,-0.01591 877,0.,-0.03303668,0.00576655,0.,-0.00206877,0.00439016,0.,-0.00602757 ,0.66984281,0.,-0.04796569,0.,0.,0.02434297,0.,0.,-0.00454932,0.,0.,-0 .00469212,0.,0.,0.01627693,-0.27547683,0.,-0.25846853,-0.05929219,0.,- 0.01726495,-0.00206877,0.,-0.01710365,0.00392560,0.,0.00352268,0.33533 452,0.,0.26726327,-0.20539618,0.,0.10788737,-0.00146820,0.,-0.00673651 ,0.00439016,0.,0.00392560,-0.00067811,0.,-0.00029380,-0.04707366,0.,-0 .00242233,0.25022599,0.,-0.05306076,0.,0.,0.02089313,0.,0.,-0.00469212 ,0.,0.,-0.00075628,0.,0.,0.01658723,0.,0.,0.02102880,0.09799463,0.,-0. 12726787,0.03227169,0.,-0.00946148,-0.00602757,0.,0.00352268,-0.000293 80,0.,-0.00580143,-0.02158463,0.,0.02205117,-0.10236032,0.,0.11695693\ \-0.00006572,0.,0.00012401,0.00006572,0.,-0.00012401,0.00001712,0.,0.0 0002043,-0.00005842,0.,0.00001957,-0.00001712,0.,-0.00002043,0.0000584 2,0.,-0.00001957\\\@ The archive entry for this job was punched. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 1 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:12:31 2025.