Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402075/Gau-5528.inp" -scrdir="/scratch/webmo-13362/402075/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne ctivity ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/14=-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 342 glyoxal in MeOH -------------------------- 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 1.52631 B2 1.2021 B3 1.10708 B4 1.2021 B5 1.10708 A1 121.45006 A2 115.01361 A3 121.45006 A4 115.01361 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) 1.5263 estimate D2E/DX2 ! ! R2 R(1,5) 1.2021 estimate D2E/DX2 ! ! R3 R(1,6) 1.1071 estimate D2E/DX2 ! ! R4 R(2,3) 1.2021 estimate D2E/DX2 ! ! R5 R(2,4) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.4501 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.0136 estimate D2E/DX2 ! ! A3 A(5,1,6) 123.5363 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4501 estimate D2E/DX2 ! ! A5 A(1,2,4) 115.0136 estimate D2E/DX2 ! ! A6 A(3,2,4) 123.5363 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 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 1.526305 3 8 0 1.025507 0.000000 2.153508 4 1 0 -1.003240 0.000000 1.994414 5 8 0 -1.025507 0.000000 -0.627203 6 1 0 1.003240 0.000000 -0.468109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526305 0.000000 3 O 2.385217 1.202101 0.000000 4 H 2.232527 1.107075 2.034975 0.000000 5 O 1.202101 2.385217 3.455287 2.621711 0.000000 6 H 1.107075 2.232527 2.621711 3.176472 2.034975 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 -0.328112 0.689017 0.000000 2 6 0 0.328112 -0.689017 0.000000 3 8 0 -0.328112 -1.696200 0.000000 4 1 0 1.435153 -0.680316 0.000000 5 8 0 0.328112 1.696200 0.000000 6 1 0 -1.435153 0.680316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8896965 4.7902597 4.4121021 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 101.9784965694 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.328112 0.689017 0.000000 2 C 2 1.9255 1.100 0.328112 -0.689017 0.000000 3 O 3 1.7500 1.100 -0.328112 -1.696200 0.000000 4 H 4 1.4430 1.100 1.435153 -0.680316 0.000000 5 O 5 1.7500 1.100 0.328112 1.696200 0.000000 6 H 6 1.4430 1.100 -1.435153 0.680316 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (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) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (AG) (BU) (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=33286194. 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. Inv3: Mode=1 IEnd= 1705548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 303. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 667 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-13 for 630 620. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -227.906198142 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.17038 -19.17038 -10.29268 -10.29244 -1.10376 Alpha occ. eigenvalues -- -1.09081 -0.71516 -0.60573 -0.51066 -0.50693 Alpha occ. eigenvalues -- -0.47260 -0.45944 -0.41059 -0.34206 -0.27947 Alpha virt. eigenvalues -- -0.12219 -0.00032 0.01902 0.02631 0.03352 Alpha virt. eigenvalues -- 0.06012 0.07213 0.09116 0.09729 0.14496 Alpha virt. eigenvalues -- 0.14678 0.16264 0.17840 0.19909 0.21632 Alpha virt. eigenvalues -- 0.22287 0.24285 0.24630 0.27562 0.29302 Alpha virt. eigenvalues -- 0.30535 0.39164 0.40299 0.46928 0.50090 Alpha virt. eigenvalues -- 0.51783 0.52686 0.57747 0.61042 0.61832 Alpha virt. eigenvalues -- 0.61955 0.67172 0.71181 0.75635 0.79369 Alpha virt. eigenvalues -- 0.89270 0.91539 0.98123 0.99865 1.00624 Alpha virt. eigenvalues -- 1.06252 1.06595 1.07968 1.09016 1.10043 Alpha virt. eigenvalues -- 1.18442 1.27896 1.37018 1.43678 1.47306 Alpha virt. eigenvalues -- 1.47784 1.50247 1.55891 1.60026 1.71188 Alpha virt. eigenvalues -- 1.80979 1.83804 1.89404 1.90567 2.03842 Alpha virt. eigenvalues -- 2.17171 2.18599 2.39636 2.43574 2.47793 Alpha virt. eigenvalues -- 2.53378 2.66546 2.67405 2.69402 2.78068 Alpha virt. eigenvalues -- 2.88307 2.96940 3.19268 3.24878 3.25293 Alpha virt. eigenvalues -- 3.30706 3.30728 3.32828 3.37879 3.49409 Alpha virt. eigenvalues -- 3.56267 3.65922 3.91683 3.91940 4.28967 Alpha virt. eigenvalues -- 4.97750 4.98239 5.10088 5.16379 5.90963 Alpha virt. eigenvalues -- 5.96959 6.71857 6.75938 6.77371 6.81246 Alpha virt. eigenvalues -- 6.92979 6.98019 7.11883 7.15341 7.16184 Alpha virt. eigenvalues -- 7.21808 23.90637 24.02404 49.89074 49.92736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788691 0.344428 -0.079858 -0.083202 0.389704 0.417231 2 C 0.344428 4.788691 0.389704 0.417231 -0.079858 -0.083202 3 O -0.079858 0.389704 8.073355 -0.050633 0.006874 0.021041 4 H -0.083202 0.417231 -0.050633 0.551482 0.021041 0.006604 5 O 0.389704 -0.079858 0.006874 0.021041 8.073355 -0.050633 6 H 0.417231 -0.083202 0.021041 0.006604 -0.050633 0.551482 Mulliken charges: 1 1 C 0.223005 2 C 0.223005 3 O -0.360482 4 H 0.137477 5 O -0.360482 6 H 0.137477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.360482 2 C 0.360482 3 O -0.360482 5 O -0.360482 Electronic spatial extent (au): = 269.1164 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= -21.0789 YY= -32.3006 ZZ= -21.4085 XY= -3.9073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8504 YY= -7.3713 ZZ= 3.5208 XY= -3.9073 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= -48.9761 YYYY= -288.8428 ZZZZ= -18.9956 XXXY= -12.8214 XXXZ= 0.0000 YYYX= -13.6653 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.2075 XXZZ= -12.2899 YYZZ= -43.3925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.5652 N-N= 1.019784965694D+02 E-N=-7.391910666355D+02 KE= 2.271267824572D+02 Symmetry AG KE= 1.114391595981D+02 Symmetry BG KE= 4.089289919404D+00 Symmetry AU KE= 3.333380799922D+00 Symmetry BU KE= 1.082649521397D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.005733019 0.000000000 0.001079067 2 6 -0.005733019 0.000000000 -0.001079067 3 8 0.002900151 0.000000000 0.001380779 4 1 0.001511875 0.000000000 -0.000081712 5 8 -0.002900151 0.000000000 -0.001380779 6 1 -0.001511875 0.000000000 0.000081712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733019 RMS 0.002276493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192331 RMS 0.001369072 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 0.29767 R2 0.00000 1.03774 R3 0.00000 0.00000 0.32912 R4 0.00000 0.00000 0.00000 1.03774 R5 0.00000 0.00000 0.00000 0.00000 0.32912 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 0.00418 D2 0.00000 0.00000 0.00418 D3 0.00000 0.00000 0.00000 0.00418 D4 0.00000 0.00000 0.00000 0.00000 0.00418 ITU= 0 Eigenvalues --- 0.00418 0.00418 0.00418 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29767 0.32912 0.32912 Eigenvalues --- 1.03774 1.03774 RFO step: Lambda=-5.11510807D-05 EMin= 4.17979727D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217123 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88430 0.00022 0.00000 0.00074 0.00074 2.88504 R2 2.27164 0.00319 0.00000 0.00308 0.00308 2.27472 R3 2.09207 -0.00140 0.00000 -0.00426 -0.00426 2.08781 R4 2.27164 0.00319 0.00000 0.00308 0.00308 2.27472 R5 2.09207 -0.00140 0.00000 -0.00426 -0.00426 2.08781 A1 2.11970 -0.00089 0.00000 -0.00405 -0.00405 2.11566 A2 2.00737 0.00103 0.00000 0.00569 0.00569 2.01305 A3 2.15612 -0.00014 0.00000 -0.00164 -0.00164 2.15448 A4 2.11970 -0.00089 0.00000 -0.00405 -0.00405 2.11566 A5 2.00737 0.00103 0.00000 0.00569 0.00569 2.01305 A6 2.15612 -0.00014 0.00000 -0.00164 -0.00164 2.15448 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 0.003192 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.004593 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-2.557554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002431 0.000000 -0.000192 2 6 0 -0.002431 0.000000 1.526497 3 8 0 1.025006 0.000000 2.153664 4 1 0 -1.002456 0.000000 1.996155 5 8 0 -1.025006 0.000000 -0.627359 6 1 0 1.002456 0.000000 -0.469850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526696 0.000000 3 O 2.384272 1.203729 0.000000 4 H 2.234994 1.104821 2.033571 0.000000 5 O 1.203729 2.384272 3.454943 2.623610 0.000000 6 H 1.104821 2.234994 2.623610 3.178184 2.033571 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 -0.329582 0.688532 0.000000 2 6 0 0.329582 -0.688532 0.000000 3 8 0 -0.329582 -1.695740 0.000000 4 1 0 1.434393 -0.683908 0.000000 5 8 0 0.329582 1.695740 0.000000 6 1 0 -1.434393 0.683908 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6514631 4.7923066 4.4123468 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 101.9365770434 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.329582 0.688532 0.000000 2 C 2 1.9255 1.100 0.329582 -0.688532 0.000000 3 O 3 1.7500 1.100 -0.329582 -1.695740 0.000000 4 H 4 1.4430 1.100 1.434393 -0.683908 0.000000 5 O 5 1.7500 1.100 0.329582 1.695740 0.000000 6 H 6 1.4430 1.100 -1.434393 0.683908 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-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-13362/402075/Gau-5529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000331 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=33286194. 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. Inv3: Mode=1 IEnd= 1705548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 289. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 621 188. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-13 for 638 620. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -227.906230088 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001484852 0.000000000 0.000943086 2 6 -0.001484852 0.000000000 -0.000943086 3 8 0.000960001 0.000000000 0.000614349 4 1 0.000370996 0.000000000 -0.000005542 5 8 -0.000960001 0.000000000 -0.000614349 6 1 -0.000370996 0.000000000 0.000005542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484852 RMS 0.000709530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137207 RMS 0.000449318 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-05 DEPred=-2.56D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7772D-02 Trust test= 1.25D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30468 R2 0.01577 0.94795 R3 -0.00928 0.03071 0.32016 R4 0.01577 -0.08979 0.03071 0.94795 R5 -0.00928 0.03071 -0.00896 0.03071 0.32016 A1 -0.00760 0.01878 -0.00471 0.01878 -0.00471 A2 0.00826 -0.01159 0.00149 -0.01159 0.00149 A3 0.00090 0.01554 -0.00676 0.01554 -0.00676 A4 -0.00760 0.01878 -0.00471 0.01878 -0.00471 A5 0.00826 -0.01159 0.00149 -0.01159 0.00149 A6 0.00090 0.01554 -0.00676 0.01554 -0.00676 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 0.24797 A2 -0.00032 0.16247 A3 -0.00485 0.00432 0.15866 A4 -0.00203 -0.00032 -0.00485 0.24797 A5 -0.00032 0.00247 0.00432 -0.00032 0.16247 A6 -0.00485 0.00432 -0.00134 -0.00485 0.00432 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 0.15866 D1 0.00000 0.00418 D2 0.00000 0.00000 0.00418 D3 0.00000 0.00000 0.00000 0.00418 D4 0.00000 0.00000 0.00000 0.00000 0.00418 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00418 0.00418 0.14788 0.16000 Eigenvalues --- 0.22000 0.22332 0.29389 0.32021 0.32912 Eigenvalues --- 0.86869 1.03774 RFO step: Lambda=-1.94744075D-06 EMin= 4.17979727D-03 Quartic linear search produced a step of 0.31983. Iteration 1 RMS(Cart)= 0.00065648 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 -0.00033 0.00024 -0.00169 -0.00146 2.88358 R2 2.27472 0.00114 0.00098 0.00058 0.00156 2.27628 R3 2.08781 -0.00034 -0.00136 -0.00013 -0.00149 2.08632 R4 2.27472 0.00114 0.00098 0.00058 0.00156 2.27628 R5 2.08781 -0.00034 -0.00136 -0.00013 -0.00149 2.08632 A1 2.11566 -0.00006 -0.00129 0.00082 -0.00047 2.11519 A2 2.01305 0.00018 0.00182 -0.00021 0.00161 2.01466 A3 2.15448 -0.00013 -0.00052 -0.00062 -0.00114 2.15334 A4 2.11566 -0.00006 -0.00129 0.00082 -0.00047 2.11519 A5 2.01305 0.00018 0.00182 -0.00021 0.00161 2.01466 A6 2.15448 -0.00013 -0.00052 -0.00062 -0.00114 2.15334 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 0.001137 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-3.015143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003000 0.000000 0.000195 2 6 0 -0.003000 0.000000 1.526110 3 8 0 1.024968 0.000000 2.153990 4 1 0 -1.001905 0.000000 1.996298 5 8 0 -1.024968 0.000000 -0.627684 6 1 0 1.001905 0.000000 -0.469993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525926 0.000000 3 O 2.383957 1.204554 0.000000 4 H 2.234784 1.104033 2.032998 0.000000 5 O 1.204554 2.383957 3.455423 2.624084 0.000000 6 H 1.104033 2.234784 2.624084 3.177711 2.032998 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 -0.329779 0.688011 0.000000 2 6 0 0.329779 -0.688011 0.000000 3 8 0 -0.329779 -1.695946 0.000000 4 1 0 1.433807 -0.684587 0.000000 5 8 0 0.329779 1.695946 0.000000 6 1 0 -1.433807 0.684587 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6440855 4.7918665 4.4119273 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 101.9204172585 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.329779 0.688011 0.000000 2 C 2 1.9255 1.100 0.329779 -0.688011 0.000000 3 O 3 1.7500 1.100 -0.329779 -1.695946 0.000000 4 H 4 1.4430 1.100 1.433807 -0.684587 0.000000 5 O 5 1.7500 1.100 0.329779 1.695946 0.000000 6 H 6 1.4430 1.100 -1.433807 0.684587 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-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-13362/402075/Gau-5529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=33286194. 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. Inv3: Mode=1 IEnd= 1705548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 552 99. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-13 for 639 621. Error on total polarization charges = 0.00813 SCF Done: E(RB3LYP) = -227.906233317 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000035462 0.000000000 0.000273749 2 6 -0.000035462 0.000000000 -0.000273749 3 8 0.000043209 0.000000000 0.000019450 4 1 -0.000027096 0.000000000 0.000042685 5 8 -0.000043209 0.000000000 -0.000019450 6 1 0.000027096 0.000000000 -0.000042685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273749 RMS 0.000094867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211418 RMS 0.000060888 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.23D-06 DEPred=-3.02D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-03 DXNew= 5.0454D-01 1.3305D-02 Trust test= 1.07D+00 RLast= 4.43D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29565 R2 0.05557 0.94691 R3 -0.02202 0.01855 0.32895 R4 0.05557 -0.09084 0.01855 0.94691 R5 -0.02202 0.01855 -0.00017 0.01855 0.32895 A1 -0.01063 0.01448 -0.00207 0.01448 -0.00207 A2 0.01697 -0.02018 0.00210 -0.02018 0.00210 A3 -0.00188 0.01185 -0.00444 0.01185 -0.00444 A4 -0.01063 0.01448 -0.00207 0.01448 -0.00207 A5 0.01697 -0.02018 0.00210 -0.02018 0.00210 A6 -0.00188 0.01185 -0.00444 0.01185 -0.00444 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 0.24874 A2 -0.00042 0.15917 A3 -0.00417 0.00428 0.15926 A4 -0.00126 -0.00042 -0.00417 0.24874 A5 -0.00042 -0.00083 0.00428 -0.00042 0.15917 A6 -0.00417 0.00428 -0.00074 -0.00417 0.00428 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 0.15926 D1 0.00000 0.00418 D2 0.00000 0.00000 0.00418 D3 0.00000 0.00000 0.00000 0.00418 D4 0.00000 0.00000 0.00000 0.00000 0.00418 ITU= 1 1 0 Eigenvalues --- 0.00418 0.00418 0.00418 0.13995 0.16000 Eigenvalues --- 0.21795 0.22000 0.27865 0.32912 0.34819 Eigenvalues --- 0.87240 1.03774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06889113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08383 -0.08383 Iteration 1 RMS(Cart)= 0.00020801 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88358 -0.00021 -0.00012 -0.00068 -0.00080 2.88278 R2 2.27628 0.00004 0.00013 -0.00001 0.00012 2.27640 R3 2.08632 0.00005 -0.00012 0.00018 0.00006 2.08638 R4 2.27628 0.00004 0.00013 -0.00001 0.00012 2.27640 R5 2.08632 0.00005 -0.00012 0.00018 0.00006 2.08638 A1 2.11519 -0.00002 -0.00004 -0.00009 -0.00013 2.11506 A2 2.01466 0.00003 0.00014 0.00016 0.00030 2.01496 A3 2.15334 -0.00002 -0.00010 -0.00007 -0.00017 2.15317 A4 2.11519 -0.00002 -0.00004 -0.00009 -0.00013 2.11506 A5 2.01466 0.00003 0.00014 0.00016 0.00030 2.01496 A6 2.15334 -0.00002 -0.00010 -0.00007 -0.00017 2.15317 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 0.000211 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.062929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.2046 -DE/DX = 0.0 ! ! R3 R(1,6) 1.104 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2046 -DE/DX = 0.0 ! ! R5 R(2,4) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.1912 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.4318 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1912 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.4318 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.377 -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 0.003000 0.000000 0.000195 2 6 0 -0.003000 0.000000 1.526110 3 8 0 1.024968 0.000000 2.153990 4 1 0 -1.001905 0.000000 1.996298 5 8 0 -1.024968 0.000000 -0.627684 6 1 0 1.001905 0.000000 -0.469993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525926 0.000000 3 O 2.383957 1.204554 0.000000 4 H 2.234784 1.104033 2.032998 0.000000 5 O 1.204554 2.383957 3.455423 2.624084 0.000000 6 H 1.104033 2.234784 2.624084 3.177711 2.032998 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 -0.329779 0.688011 0.000000 2 6 0 0.329779 -0.688011 0.000000 3 8 0 -0.329779 -1.695946 0.000000 4 1 0 1.433807 -0.684587 0.000000 5 8 0 0.329779 1.695946 0.000000 6 1 0 -1.433807 0.684587 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6440855 4.7918665 4.4119273 ********************************************************************** 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 -- -19.17022 -19.17022 -10.29286 -10.29262 -1.10246 Alpha occ. eigenvalues -- -1.08935 -0.71530 -0.60673 -0.51108 -0.50647 Alpha occ. eigenvalues -- -0.47220 -0.45872 -0.40964 -0.34168 -0.27985 Alpha virt. eigenvalues -- -0.12268 -0.00117 0.01900 0.02640 0.03358 Alpha virt. eigenvalues -- 0.06015 0.07216 0.09113 0.09734 0.14512 Alpha virt. eigenvalues -- 0.14705 0.16203 0.17866 0.19884 0.21651 Alpha virt. eigenvalues -- 0.22310 0.24287 0.24600 0.27583 0.29309 Alpha virt. eigenvalues -- 0.30540 0.39073 0.40160 0.46925 0.50090 Alpha virt. eigenvalues -- 0.51796 0.52664 0.57736 0.60994 0.61802 Alpha virt. eigenvalues -- 0.61964 0.67184 0.71115 0.75526 0.79355 Alpha virt. eigenvalues -- 0.89208 0.91719 0.98044 0.99905 1.00631 Alpha virt. eigenvalues -- 1.06284 1.06569 1.07946 1.08974 1.10100 Alpha virt. eigenvalues -- 1.18342 1.27723 1.37031 1.43559 1.47355 Alpha virt. eigenvalues -- 1.47967 1.50064 1.55723 1.59860 1.71150 Alpha virt. eigenvalues -- 1.81029 1.83903 1.89363 1.90589 2.03759 Alpha virt. eigenvalues -- 2.16943 2.18774 2.39759 2.43391 2.47753 Alpha virt. eigenvalues -- 2.53923 2.66316 2.67314 2.69163 2.78107 Alpha virt. eigenvalues -- 2.88929 2.96668 3.19201 3.24743 3.25222 Alpha virt. eigenvalues -- 3.30742 3.30854 3.32720 3.37840 3.49347 Alpha virt. eigenvalues -- 3.55865 3.65688 3.91772 3.92181 4.29293 Alpha virt. eigenvalues -- 4.97712 4.98174 5.09923 5.16291 5.90521 Alpha virt. eigenvalues -- 5.96443 6.71865 6.75926 6.77380 6.81272 Alpha virt. eigenvalues -- 6.92958 6.97866 7.11739 7.15288 7.16148 Alpha virt. eigenvalues -- 7.21765 23.90501 24.02141 49.88990 49.92459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785343 0.345093 -0.080378 -0.082065 0.390435 0.417751 2 C 0.345093 4.785343 0.390435 0.417751 -0.080378 -0.082065 3 O -0.080378 0.390435 8.075116 -0.050195 0.006761 0.020629 4 H -0.082065 0.417751 -0.050195 0.548911 0.020629 0.006421 5 O 0.390435 -0.080378 0.006761 0.020629 8.075116 -0.050195 6 H 0.417751 -0.082065 0.020629 0.006421 -0.050195 0.548911 Mulliken charges: 1 1 C 0.223821 2 C 0.223821 3 O -0.362368 4 H 0.138547 5 O -0.362368 6 H 0.138547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362368 2 C 0.362368 3 O -0.362368 5 O -0.362368 Electronic spatial extent (au): = 269.1347 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= -21.0410 YY= -32.3345 ZZ= -21.4169 XY= -3.9533 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8898 YY= -7.4037 ZZ= 3.5139 XY= -3.9533 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= -48.8500 YYYY= -289.0842 ZZZZ= -19.0174 XXXY= -12.9935 XXXZ= 0.0000 YYYX= -13.7938 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1652 XXZZ= -12.2798 YYZZ= -43.4186 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.5948 N-N= 1.019204172585D+02 E-N=-7.390744705951D+02 KE= 2.271173056894D+02 Symmetry AG KE= 1.114402314132D+02 Symmetry BG KE= 4.088139975233D+00 Symmetry AU KE= 3.328377130475D+00 Symmetry BU KE= 1.082605571704D+02 B after Tr= -0.000972 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000337 0.000000 Ang= -0.04 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=1.52592641 B2=1.20455398 B3=1.10403279 B4=1.20455398 B5=1.10403279 A1=121.19119537 A2=115.43179588 A3=121.19119537 A4=115.43179588 D1=180. D2=180. D3=0. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C2H2O2\CESCHWARZ\05-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) G eom=Connectivity\\C2H2O2 342 glyoxal in MeOH\\0,1\C,0.0035143156,0.,0. 0001951297\C,-0.0024853406,0.,1.5261097494\O,1.0254821996,0.,2.1539895 353\H,-1.0013905885,0.,1.9962977077\O,-1.0244532245,0.,-0.6276846561\H ,1.0024195636,0.,-0.4699928286\\Version=EM64L-G09RevD.01\State=1-AG\HF =-227.9062333\RMSD=2.544e-09\RMSF=9.487e-05\Dipole=0.,0.,0.\Quadrupole =-0.9277102,2.6125103,-1.6848002,0.,-5.1108278,0.\PG=C02H [SGH(C2H2O2) ]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 12:37:12 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,72=3,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=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=2,18=1,28=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-13362/402075/Gau-5529.chk" -------------------------- C2H2O2 342 glyoxal in MeOH -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0029998281,0.,0.0001953032 C,0,-0.0029998281,0.,1.5261099228 O,0,1.024967712,0.,2.1539897087 H,0,-1.001905076,0.,1.9962978812 O,0,-1.024967712,0.,-0.6276844827 H,0,1.001905076,0.,-0.4699926552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2046 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.104 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2046 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.1912 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.4318 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.377 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1912 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 115.4318 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 123.377 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 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 0.003000 0.000000 0.000195 2 6 0 -0.003000 0.000000 1.526110 3 8 0 1.024968 0.000000 2.153990 4 1 0 -1.001905 0.000000 1.996298 5 8 0 -1.024968 0.000000 -0.627684 6 1 0 1.001905 0.000000 -0.469993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525926 0.000000 3 O 2.383957 1.204554 0.000000 4 H 2.234784 1.104033 2.032998 0.000000 5 O 1.204554 2.383957 3.455423 2.624084 0.000000 6 H 1.104033 2.234784 2.624084 3.177711 2.032998 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 -0.329779 0.688011 0.000000 2 6 0 0.329779 -0.688011 0.000000 3 8 0 -0.329779 -1.695946 0.000000 4 1 0 1.433807 -0.684587 0.000000 5 8 0 0.329779 1.695946 0.000000 6 1 0 -1.433807 0.684587 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6440855 4.7918665 4.4119273 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 101.9204172585 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.329779 0.688011 0.000000 2 C 2 1.9255 1.100 0.329779 -0.688011 0.000000 3 O 3 1.7500 1.100 -0.329779 -1.695946 0.000000 4 H 4 1.4430 1.100 1.433807 -0.684587 0.000000 5 O 5 1.7500 1.100 0.329779 1.695946 0.000000 6 H 6 1.4430 1.100 -1.433807 0.684587 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-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-13362/402075/Gau-5529.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=33286194. 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. Inv3: Mode=1 IEnd= 1705548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 552 99. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 5.60D-13 for 639 621. Error on total polarization charges = 0.00813 SCF Done: E(RB3LYP) = -227.906233317 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 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 0.31859440D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=33219454. 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= 3.29D+01 4.15D+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= 5.59D+00 6.65D-01. 12 vectors produced by pass 2 Test12= 1.31D-14 8.33D-09 XBig12= 3.49D-01 1.28D-01. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 5.63D-03 1.48D-02. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 5.39D-05 1.28D-03. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 1.29D-07 7.86D-05. 7 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 2.18D-10 2.95D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 3.94D-13 1.04D-07. 2 vectors produced by pass 8 Test12= 1.31D-14 8.33D-09 XBig12= 2.37D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 36.64 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 -- -19.17022 -19.17022 -10.29286 -10.29262 -1.10246 Alpha occ. eigenvalues -- -1.08935 -0.71530 -0.60673 -0.51108 -0.50647 Alpha occ. eigenvalues -- -0.47220 -0.45872 -0.40964 -0.34168 -0.27985 Alpha virt. eigenvalues -- -0.12268 -0.00117 0.01900 0.02640 0.03358 Alpha virt. eigenvalues -- 0.06015 0.07216 0.09113 0.09734 0.14512 Alpha virt. eigenvalues -- 0.14705 0.16203 0.17866 0.19884 0.21651 Alpha virt. eigenvalues -- 0.22310 0.24287 0.24600 0.27583 0.29309 Alpha virt. eigenvalues -- 0.30540 0.39073 0.40160 0.46925 0.50090 Alpha virt. eigenvalues -- 0.51796 0.52664 0.57736 0.60994 0.61802 Alpha virt. eigenvalues -- 0.61964 0.67184 0.71115 0.75526 0.79355 Alpha virt. eigenvalues -- 0.89208 0.91719 0.98044 0.99905 1.00631 Alpha virt. eigenvalues -- 1.06284 1.06569 1.07946 1.08974 1.10100 Alpha virt. eigenvalues -- 1.18342 1.27723 1.37031 1.43559 1.47355 Alpha virt. eigenvalues -- 1.47967 1.50064 1.55723 1.59860 1.71150 Alpha virt. eigenvalues -- 1.81029 1.83903 1.89363 1.90589 2.03759 Alpha virt. eigenvalues -- 2.16943 2.18774 2.39759 2.43391 2.47753 Alpha virt. eigenvalues -- 2.53923 2.66316 2.67314 2.69163 2.78107 Alpha virt. eigenvalues -- 2.88929 2.96668 3.19201 3.24743 3.25222 Alpha virt. eigenvalues -- 3.30742 3.30854 3.32720 3.37840 3.49347 Alpha virt. eigenvalues -- 3.55865 3.65688 3.91772 3.92181 4.29293 Alpha virt. eigenvalues -- 4.97712 4.98174 5.09923 5.16291 5.90521 Alpha virt. eigenvalues -- 5.96443 6.71865 6.75926 6.77380 6.81272 Alpha virt. eigenvalues -- 6.92958 6.97866 7.11739 7.15288 7.16148 Alpha virt. eigenvalues -- 7.21765 23.90501 24.02141 49.88990 49.92459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785344 0.345093 -0.080378 -0.082065 0.390435 0.417751 2 C 0.345093 4.785344 0.390435 0.417751 -0.080378 -0.082065 3 O -0.080378 0.390435 8.075116 -0.050195 0.006761 0.020629 4 H -0.082065 0.417751 -0.050195 0.548911 0.020629 0.006421 5 O 0.390435 -0.080378 0.006761 0.020629 8.075116 -0.050195 6 H 0.417751 -0.082065 0.020629 0.006421 -0.050195 0.548911 Mulliken charges: 1 1 C 0.223821 2 C 0.223821 3 O -0.362368 4 H 0.138547 5 O -0.362368 6 H 0.138547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362368 2 C 0.362368 3 O -0.362368 5 O -0.362368 APT charges: 1 1 C 0.751810 2 C 0.751810 3 O -0.717253 4 H -0.034557 5 O -0.717253 6 H -0.034557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.717253 2 C 0.717253 3 O -0.717253 5 O -0.717253 Electronic spatial extent (au): = 269.1347 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= -21.0410 YY= -32.3345 ZZ= -21.4169 XY= -3.9533 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8898 YY= -7.4037 ZZ= 3.5139 XY= -3.9533 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= -48.8500 YYYY= -289.0842 ZZZZ= -19.0174 XXXY= -12.9935 XXXZ= 0.0000 YYYX= -13.7938 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1652 XXZZ= -12.2798 YYZZ= -43.4186 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.5948 N-N= 1.019204172585D+02 E-N=-7.390744704170D+02 KE= 2.271173056547D+02 Symmetry AG KE= 1.114402314075D+02 Symmetry BG KE= 4.088139960181D+00 Symmetry AU KE= 3.328377126630D+00 Symmetry BU KE= 1.082605571604D+02 Exact polarizability: 39.063 6.974 49.575 0.000 0.000 21.291 Approx polarizability: 43.998 13.763 60.861 0.000 0.000 25.742 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -11.0657 -8.5641 -0.0010 0.0006 0.0011 20.5028 Low frequencies --- 113.6499 332.8243 548.8370 Diagonal vibrational polarizability: 13.5794466 9.6589041 108.5968116 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 -- 113.6499 332.8243 548.8370 Red. masses -- 4.3908 4.4228 9.5637 Frc consts -- 0.0334 0.2887 1.6973 IR Inten -- 52.0631 79.5646 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.24 -0.14 0.00 -0.13 -0.31 0.00 2 6 0.00 0.00 0.27 0.24 -0.14 0.00 0.13 0.31 0.00 3 8 0.00 0.00 -0.24 -0.20 0.14 0.00 -0.02 0.45 0.00 4 1 0.00 0.00 0.61 0.23 -0.56 0.00 0.12 0.41 0.00 5 8 0.00 0.00 -0.24 -0.20 0.14 0.00 0.02 -0.45 0.00 6 1 0.00 0.00 0.61 0.23 -0.56 0.00 -0.12 -0.41 0.00 4 5 6 AU AG BG Frequencies -- 811.3747 1062.8930 1081.4342 Red. masses -- 1.2393 4.7210 1.8762 Frc consts -- 0.4807 3.1424 1.2928 IR Inten -- 3.0096 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 -0.22 0.00 0.00 0.00 -0.19 2 6 0.00 0.00 0.10 -0.33 0.22 0.00 0.00 0.00 0.19 3 8 0.00 0.00 -0.03 0.04 -0.06 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 0.06 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 -- 1343.1000 1382.2884 1772.9602 Red. masses -- 1.1937 1.2151 11.4282 Frc consts -- 1.2687 1.3679 21.1654 IR Inten -- 11.5935 0.0000 382.9320 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 -0.07 -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 0.07 0.70 0.00 0.28 -0.04 0.00 10 11 12 AG BU AG Frequencies -- 1784.6430 2967.1136 2973.5240 Red. masses -- 8.9234 1.0894 1.0888 Frc consts -- 16.7450 5.6506 5.6723 IR Inten -- 0.0000 149.6481 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.41 0.00 0.06 0.00 0.00 0.06 -0.01 0.00 2 6 -0.25 -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 0.37 0.00 -0.70 0.02 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 -0.37 0.00 -0.70 0.02 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 -- 32.433657 376.625935 409.059593 X 0.109258 0.994013 0.000000 Y 0.994013 -0.109258 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.67049 0.22997 0.21174 Rotational constants (GHZ): 55.64409 4.79187 4.41193 Zero-point vibrational energy 96745.8 (Joules/Mol) 23.12281 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.52 478.86 789.65 1167.39 1529.26 (Kelvin) 1555.94 1932.42 1988.80 2550.89 2567.70 4269.01 4278.23 Zero-point correction= 0.036849 (Hartree/Particle) Thermal correction to Energy= 0.041112 Thermal correction to Enthalpy= 0.042057 Thermal correction to Gibbs Free Energy= 0.011063 Sum of electronic and zero-point Energies= -227.869385 Sum of electronic and thermal Energies= -227.865121 Sum of electronic and thermal Enthalpies= -227.864177 Sum of electronic and thermal Free Energies= -227.895170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.798 12.190 65.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 21.751 Vibrational 24.021 6.228 5.386 Vibration 1 0.607 1.938 3.206 Vibration 2 0.715 1.610 1.246 Vibration 3 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.815535D-05 -5.088557 -11.716837 Total V=0 0.725372D+12 11.860561 27.309951 Vib (Bot) 0.371211D-16 -16.430379 -37.832346 Vib (Bot) 1 0.180071D+01 0.255444 0.588181 Vib (Bot) 2 0.560418D+00 -0.251488 -0.579072 Vib (Bot) 3 0.286256D+00 -0.543246 -1.250870 Vib (V=0) 0.330171D+01 0.518740 1.194442 Vib (V=0) 1 0.236884D+01 0.374535 0.862399 Vib (V=0) 2 0.125105D+01 0.097273 0.223979 Vib (V=0) 3 0.107614D+01 0.031871 0.073385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173644D+08 7.239659 16.669930 Rotational 0.126521D+05 4.102163 9.445579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035454 0.000000000 0.000273761 2 6 -0.000035454 0.000000000 -0.000273761 3 8 0.000043205 0.000000000 0.000019451 4 1 -0.000027096 0.000000000 0.000042686 5 8 -0.000043205 0.000000000 -0.000019451 6 1 0.000027096 0.000000000 -0.000042686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273761 RMS 0.000094870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211428 RMS 0.000060890 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 0.22499 R2 0.05006 0.84488 R3 0.00215 0.03239 0.31208 R4 0.05006 0.00579 0.00609 0.84488 R5 0.00215 0.00609 0.00155 0.03239 0.31208 A1 0.00568 0.02542 -0.01102 0.01687 -0.00253 A2 0.00856 -0.04099 0.01025 -0.00801 0.00323 A3 -0.01425 0.01557 0.00077 -0.00885 -0.00070 A4 0.00568 0.01687 -0.00253 0.02542 -0.01102 A5 0.00856 -0.00801 0.00323 -0.04099 0.01025 A6 -0.01425 -0.00885 -0.00070 0.01557 0.00077 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 0.12903 A2 -0.05245 0.08795 A3 -0.07658 -0.03550 0.11207 A4 0.03961 -0.03196 -0.00765 0.12903 A5 -0.03196 0.02730 0.00466 -0.05245 0.08795 A6 -0.00765 0.00466 0.00299 -0.07658 -0.03550 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 0.11207 D1 0.00000 0.02342 D2 0.00000 -0.00089 0.04013 D3 0.00000 -0.00089 -0.03859 0.04013 D4 0.00000 -0.02521 0.00243 0.00243 0.03006 ITU= 0 Eigenvalues --- 0.00263 0.05239 0.07872 0.08499 0.13444 Eigenvalues --- 0.17107 0.22451 0.24439 0.30997 0.31753 Eigenvalues --- 0.84275 0.86737 Angle between quadratic step and forces= 17.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024736 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.79D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88358 -0.00021 0.00000 -0.00105 -0.00105 2.88254 R2 2.27628 0.00004 0.00000 0.00013 0.00013 2.27641 R3 2.08632 0.00005 0.00000 0.00012 0.00012 2.08644 R4 2.27628 0.00004 0.00000 0.00013 0.00013 2.27641 R5 2.08632 0.00005 0.00000 0.00012 0.00012 2.08644 A1 2.11519 -0.00002 0.00000 -0.00005 -0.00005 2.11513 A2 2.01466 0.00003 0.00000 0.00028 0.00028 2.01495 A3 2.15334 -0.00002 0.00000 -0.00023 -0.00023 2.15310 A4 2.11519 -0.00002 0.00000 -0.00005 -0.00005 2.11513 A5 2.01466 0.00003 0.00000 0.00028 0.00028 2.01495 A6 2.15334 -0.00002 0.00000 -0.00023 -0.00023 2.15310 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 0.000211 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.351342D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.2046 -DE/DX = 0.0 ! ! R3 R(1,6) 1.104 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2046 -DE/DX = 0.0 ! ! R5 R(2,4) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.1912 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.4318 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.377 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1912 -DE/DX = 0.0 ! ! A5 A(1,2,4) 115.4318 -DE/DX = 0.0 ! ! A6 A(3,2,4) 123.377 -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 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C2H2O2\CESCHWARZ\05-Aug -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H2O2 342 glyoxal in MeOH\\0,1\C,0.0029998281,0.,0.0001 953032\C,-0.0029998281,0.,1.5261099228\O,1.024967712,0.,2.1539897087\H ,-1.001905076,0.,1.9962978812\O,-1.024967712,0.,-0.6276844827\H,1.0019 05076,0.,-0.4699926552\\Version=EM64L-G09RevD.01\State=1-AG\HF=-227.90 62333\RMSD=6.880e-10\RMSF=9.487e-05\ZeroPoint=0.0368485\Thermal=0.0411 123\Dipole=0.,0.,0.\DipoleDeriv=1.1163443,0.,0.2032992,0.,0.3017219,0. ,0.2058284,0.,0.8373641,1.1163443,0.,0.2032992,0.,0.3017219,0.,0.20582 84,0.,0.837364,-0.9516457,0.,-0.2961385,0.,-0.4042982,0.,-0.2874121,0. ,-0.795816,-0.1646986,0.,0.0928393,0.,0.1025763,0.,0.0815836,0.,-0.041 5481,-0.9516457,0.,-0.2961385,0.,-0.4042982,0.,-0.2874121,0.,-0.795816 ,-0.1646986,0.,0.0928393,0.,0.1025763,0.,0.0815836,0.,-0.0415481\Polar =46.3970861,0.,21.2913413,8.4819548,0.,42.2409157\PG=C02H [SGH(C2H2O2) ]\NImag=0\\0.91241804,0.,0.15526589,0.14208059,0.,0.57674305,-0.098128 62,0.,0.06955355,0.91241804,0.,-0.09842500,0.,0.,0.15526589,0.06955355 ,0.,-0.15548968,0.14208059,0.,0.57674305,-0.00905598,0.,-0.03014711,-0 .58427281,0.,-0.28071980,0.63211454,0.,0.02408865,0.,0.,-0.04836635,0. ,0.,0.01628188,-0.05760393,0.,-0.01697646,-0.28360795,0.,-0.27547925,0 .34398432,0.,0.28880807,-0.00115225,0.,-0.00682010,-0.21980837,0.,0.10 605288,-0.04534512,0.,-0.00414950,0.26325510,0.,0.02105414,0.,0.,-0.05 361734,0.,0.,0.01693132,0.,0.,0.02104343,0.03136933,0.,-0.00801843,0.0 9820841,0.,-0.12077923,-0.02507013,0.,0.02043684,-0.09917253,0.,0.1110 6520,-0.58427281,0.,-0.28071980,-0.00905598,0.,-0.03014711,0.00282249, 0.,-0.00277202,0.00373687,0.,-0.00527525,0.63211454,0.,-0.04836635,0., 0.,0.02408865,0.,0.,-0.00448354,0.,0.,-0.00445197,0.,0.,0.01628188,-0. 28360795,0.,-0.27547925,-0.05760393,0.,-0.01697646,-0.00277202,0.,-0.0 1976013,0.00414909,0.,0.00297094,0.34398432,0.,0.28880807,-0.21980837, 0.,0.10605288,-0.00115225,0.,-0.00682010,0.00373687,0.,0.00414909,-0.0 0068623,0.,-0.00005982,-0.04534512,0.,-0.00414950,0.26325510,0.,-0.053 61734,0.,0.,0.02105414,0.,0.,-0.00445197,0.,0.,-0.00095959,0.,0.,0.016 93132,0.,0.,0.02104343,0.09820841,0.,-0.12077923,0.03136933,0.,-0.0080 1843,-0.00527525,0.,0.00297094,-0.00005982,0.,-0.00567532,-0.02507013, 0.,0.02043684,-0.09917253,0.,0.11106520\\-0.00003545,0.,-0.00027376,0. 00003545,0.,0.00027376,-0.00004320,0.,-0.00001945,0.00002710,0.,-0.000 04269,0.00004320,0.,0.00001945,-0.00002710,0.,0.00004269\\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 57.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 12:38:09 2019.