Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556609/Gau-28911.inp" -scrdir="/scratch/webmo-13362/556609/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28912. 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). 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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 31-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------ C2H2O ketene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.08033 0.73917 0. O -2.13259 1.45914 0. H 0.98284 0.47131 0. H -0.08325 -1.08682 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A5 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 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= 20 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 -1.080327 0.739171 0.000000 3 8 0 -2.132594 1.459143 0.000000 4 1 0 0.982836 0.471311 0.000000 5 1 0 -0.083251 -1.086816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 O 2.584000 1.275000 0.000000 4 H 1.090000 2.080479 3.268289 0.000000 5 H 1.090000 2.080479 3.268289 1.887935 0.000000 Stoichiometry C2H2O Framework group C2V[C2(CCO),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 -0.000000 -0.000000 -1.247091 2 6 0 0.000000 0.000000 0.061909 3 8 0 0.000000 0.000000 1.336909 4 1 0 0.000000 0.943968 -1.792091 5 1 0 -0.000000 -0.943968 -1.792091 --------------------------------------------------------------------- Rotational constants (GHZ): 281.3764842 9.4515453 9.1443820 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.0542097261 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 49 RedAO= T EigKep= 2.10D-03 NBF= 26 3 9 11 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 11 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=11227137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.582519720 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21099 -10.32415 -10.21205 -1.04960 -0.78620 Alpha occ. eigenvalues -- -0.54367 -0.47942 -0.47435 -0.41092 -0.37859 Alpha occ. eigenvalues -- -0.25299 Alpha virt. eigenvalues -- -0.06117 0.04259 0.09463 0.17257 0.18734 Alpha virt. eigenvalues -- 0.29883 0.51282 0.52110 0.53443 0.61909 Alpha virt. eigenvalues -- 0.62635 0.73894 0.76411 0.83939 0.90075 Alpha virt. eigenvalues -- 0.97492 0.98310 1.05079 1.12428 1.36404 Alpha virt. eigenvalues -- 1.46133 1.51850 1.58994 1.67564 1.69880 Alpha virt. eigenvalues -- 1.86837 1.94686 1.97550 2.11358 2.14335 Alpha virt. eigenvalues -- 2.23515 2.74484 2.75694 2.83379 3.07596 Alpha virt. eigenvalues -- 4.03022 4.16339 4.56943 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.256204 0.563710 -0.072499 0.361646 0.361646 2 C 0.563710 4.440855 0.537706 -0.014520 -0.014520 3 O -0.072499 0.537706 7.970698 0.000073 0.000073 4 H 0.361646 -0.014520 0.000073 0.462744 -0.019938 5 H 0.361646 -0.014520 0.000073 -0.019938 0.462744 Mulliken charges: 1 1 C -0.470707 2 C 0.486767 3 O -0.436049 4 H 0.209995 5 H 0.209995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050718 2 C 0.486767 3 O -0.436049 Electronic spatial extent (au): = 151.7770 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.2047 Tot= 2.2047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4895 YY= -15.0626 ZZ= -17.5710 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4484 YY= 1.9784 ZZ= -0.5300 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3039 XYY= -0.0000 XXY= 0.0000 XXZ= 3.3054 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.7538 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3698 YYYY= -19.2595 ZZZZ= -142.3364 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -6.5173 XXZZ= -30.0888 YYZZ= -22.9428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.605420972606D+01 E-N=-4.682153168245D+02 KE= 1.508297693116D+02 Symmetry A1 KE= 1.382475508677D+02 Symmetry A2 KE= 8.625030843538D-34 Symmetry B1 KE= 6.707610774852D+00 Symmetry B2 KE= 5.874607669081D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309469 -0.001580163 -0.000000000 2 6 -0.117976268 0.080720605 -0.000000000 3 8 0.118998084 -0.081419742 -0.000000000 4 1 -0.003648464 -0.001758319 0.000000000 5 1 0.000317179 0.004037620 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.118998084 RMS 0.052449703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144186402 RMS 0.045633384 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.74643 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 D1 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.03345 A5 0.00000 0.00000 0.00000 0.03345 D1 0.00000 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.03345 0.03345 0.16000 0.16000 Eigenvalues --- 0.34813 0.34813 0.64754 0.74643 RFO step: Lambda=-2.69705535D-02 EMin= 2.34830108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05407717 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.03D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 -0.00124 0.00000 -0.00184 -0.00184 2.47182 R2 2.05980 -0.00405 0.00000 -0.01080 -0.01080 2.04900 R3 2.05980 -0.00405 0.00000 -0.01080 -0.01080 2.04900 R4 2.40940 -0.14419 0.00000 -0.18643 -0.18643 2.22297 A1 2.09440 0.00001 0.00000 0.00003 0.00003 2.09442 A2 2.09440 0.00001 0.00000 0.00003 0.00003 2.09442 A3 2.09440 -0.00001 0.00000 -0.00006 -0.00006 2.09434 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.144186 0.000450 NO RMS Force 0.045633 0.000300 NO Maximum Displacement 0.125765 0.001800 NO RMS Displacement 0.054077 0.001200 NO Predicted change in Energy=-1.395717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015671 0.010722 0.000000 2 6 0 -1.095196 0.749345 -0.000000 3 8 0 -2.066042 1.413608 -0.000000 4 1 0 0.962027 0.479534 0.000000 5 1 0 -0.098454 -1.070399 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308029 0.000000 3 O 2.484374 1.176345 0.000000 4 H 1.084286 2.074841 3.168864 0.000000 5 H 1.084286 2.074841 3.168864 1.878008 0.000000 Stoichiometry C2H2O Framework group C2V[C2(CCO),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.000000 0.000000 -1.210855 2 6 0 -0.000000 -0.000000 0.097173 3 8 0 -0.000000 -0.000000 1.273518 4 1 0 0.000000 0.939004 -1.753026 5 1 0 -0.000000 -0.939004 -1.753026 --------------------------------------------------------------------- Rotational constants (GHZ): 284.3592474 10.1981367 9.8450578 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2517361645 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 49 RedAO= T EigKep= 2.07D-03 NBF= 26 3 9 11 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/556609/Gau-28912.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 (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=11227137. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.598376537 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0094 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 0.007372416 -0.005044284 -0.000000000 2 6 -0.013881562 0.009497911 -0.000000000 3 8 0.007480999 -0.005118578 -0.000000000 4 1 -0.000903731 -0.000278162 0.000000000 5 1 -0.000068122 0.000943113 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013881562 RMS 0.005456854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009064501 RMS 0.003796245 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.59D-02 DEPred=-1.40D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6119D-01 Trust test= 1.14D+00 RLast= 1.87D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.65069 R2 0.00094 0.34797 R3 0.00094 -0.00016 0.34797 R4 0.04173 -0.00344 -0.00344 0.72477 A1 -0.00004 -0.00001 -0.00001 -0.00052 0.16000 A2 -0.00004 -0.00001 -0.00001 -0.00052 0.00000 A3 0.00007 0.00002 0.00002 0.00103 -0.00000 A4 0.00000 0.00000 0.00000 0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 A5 D1 A2 0.16000 A3 -0.00000 0.16000 A4 -0.00000 0.00000 0.03345 A5 0.00000 -0.00000 -0.00000 0.03345 D1 0.00000 -0.00000 -0.00000 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.03345 0.03345 0.16000 0.16000 Eigenvalues --- 0.34773 0.34813 0.63197 0.74356 RFO step: Lambda=-1.06793774D-04 EMin= 2.34830108D-03 Quartic linear search produced a step of 0.04778. Iteration 1 RMS(Cart)= 0.00317191 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47182 0.00776 -0.00009 0.01267 0.01258 2.48440 R2 2.04900 -0.00094 -0.00052 -0.00187 -0.00238 2.04662 R3 2.04900 -0.00094 -0.00052 -0.00187 -0.00238 2.04662 R4 2.22297 -0.00906 -0.00891 -0.00076 -0.00967 2.21330 A1 2.09442 -0.00010 0.00000 -0.00063 -0.00063 2.09380 A2 2.09442 -0.00010 0.00000 -0.00063 -0.00063 2.09380 A3 2.09434 0.00019 -0.00000 0.00126 0.00126 2.09559 A4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009065 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-1.077968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013914 0.009520 0.000000 2 6 0 -1.098935 0.751903 -0.000000 3 8 0 -2.065559 1.413277 -0.000000 4 1 0 0.962351 0.478400 0.000000 5 1 0 -0.097279 -1.070291 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314687 0.000000 3 O 2.485916 1.171229 0.000000 4 H 1.083024 2.079352 3.168948 0.000000 5 H 1.083024 2.079352 3.168948 1.876502 0.000000 Stoichiometry C2H2O Framework group C2V[C2(CCO),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 -0.000000 0.000000 -1.213343 2 6 0 0.000000 0.000000 0.101344 3 8 0 0.000000 -0.000000 1.272573 4 1 0 0.000000 0.938251 -1.754293 5 1 0 -0.000000 -0.938251 -1.754293 --------------------------------------------------------------------- Rotational constants (GHZ): 284.8158254 10.1873736 9.8355720 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2662839686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 49 RedAO= T EigKep= 2.10D-03 NBF= 26 3 9 11 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/556609/Gau-28912.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 (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11227137. 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) = -152.598470877 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0094 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 0.000611974 -0.000418719 -0.000000000 2 6 0.000251207 -0.000171879 -0.000000000 3 8 -0.000252675 0.000172883 -0.000000000 4 1 -0.000302927 0.000212257 0.000000000 5 1 -0.000307579 0.000205458 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611974 RMS 0.000259468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439998 RMS 0.000212080 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.43D-05 DEPred=-1.08D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8885D-02 Trust test= 8.75D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.59993 R2 0.00710 0.34722 R3 0.00710 -0.00090 0.34722 R4 -0.02821 0.00217 0.00217 0.93584 A1 0.00899 -0.00093 -0.00093 -0.01112 0.16004 A2 0.00899 -0.00093 -0.00093 -0.01112 0.00004 A3 -0.01798 0.00187 0.00187 0.02224 -0.00008 A4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A5 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 A5 D1 A2 0.16004 A3 -0.00008 0.16016 A4 0.00000 -0.00000 0.03345 A5 0.00000 -0.00000 0.00000 0.03345 D1 0.00000 -0.00000 0.00000 0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.03345 0.03345 0.15821 0.16000 Eigenvalues --- 0.34598 0.34813 0.59886 0.93928 RFO step: Lambda=-2.07391786D-06 EMin= 2.34830108D-03 Quartic linear search produced a step of -0.00652. Iteration 1 RMS(Cart)= 0.00097216 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48440 0.00000 -0.00008 0.00023 0.00015 2.48455 R2 2.04662 -0.00018 0.00002 -0.00057 -0.00055 2.04607 R3 2.04662 -0.00018 0.00002 -0.00057 -0.00055 2.04607 R4 2.21330 0.00031 0.00006 0.00017 0.00024 2.21354 A1 2.09380 -0.00022 0.00000 -0.00138 -0.00137 2.09242 A2 2.09380 -0.00022 0.00000 -0.00138 -0.00137 2.09242 A3 2.09559 0.00044 -0.00001 0.00275 0.00274 2.09834 A4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-1.041079D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3147 -DE/DX = 0.0 ! ! R2 R(1,4) 1.083 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.083 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.1712 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 119.9657 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 119.9657 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 120.0687 -DE/DX = 0.0004 ! ! A4 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013914 0.009520 0.000000 2 6 0 -1.098935 0.751903 -0.000000 3 8 0 -2.065559 1.413277 -0.000000 4 1 0 0.962351 0.478400 0.000000 5 1 0 -0.097279 -1.070291 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314687 0.000000 3 O 2.485916 1.171229 0.000000 4 H 1.083024 2.079352 3.168948 0.000000 5 H 1.083024 2.079352 3.168948 1.876502 0.000000 Stoichiometry C2H2O Framework group C2V[C2(CCO),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 -0.000000 -0.000000 -1.213343 2 6 0 0.000000 0.000000 0.101344 3 8 0 0.000000 0.000000 1.272573 4 1 0 0.000000 0.938251 -1.754293 5 1 0 -0.000000 -0.938251 -1.754293 --------------------------------------------------------------------- Rotational constants (GHZ): 284.8158254 10.1873736 9.8355720 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21614 -10.31364 -10.19597 -1.11261 -0.77442 Alpha occ. eigenvalues -- -0.53865 -0.48524 -0.48263 -0.44461 -0.40325 Alpha occ. eigenvalues -- -0.24047 Alpha virt. eigenvalues -- -0.03603 0.06577 0.10793 0.19835 0.19877 Alpha virt. eigenvalues -- 0.30272 0.51371 0.52538 0.54267 0.61735 Alpha virt. eigenvalues -- 0.63636 0.77262 0.77519 0.85650 0.91621 Alpha virt. eigenvalues -- 0.98518 1.03286 1.05507 1.12578 1.39161 Alpha virt. eigenvalues -- 1.44217 1.48347 1.62505 1.68138 1.68581 Alpha virt. eigenvalues -- 1.89229 1.98480 2.02387 2.16371 2.17946 Alpha virt. eigenvalues -- 2.28408 2.84822 2.90078 2.92626 3.15811 Alpha virt. eigenvalues -- 4.08268 4.21345 4.66157 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.249287 0.591112 -0.074139 0.365740 0.365740 2 C 0.591112 4.336287 0.629681 -0.015235 -0.015235 3 O -0.074139 0.629681 7.818404 -0.000088 -0.000088 4 H 0.365740 -0.015235 -0.000088 0.471556 -0.021035 5 H 0.365740 -0.015235 -0.000088 -0.021035 0.471556 Mulliken charges: 1 1 C -0.497741 2 C 0.473390 3 O -0.373771 4 H 0.199061 5 H 0.199061 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099619 2 C 0.473390 3 O -0.373771 Electronic spatial extent (au): = 144.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.4995 Tot= 1.4995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3698 YY= -14.9385 ZZ= -17.6586 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3808 YY= 2.0504 ZZ= -0.6696 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5432 XYY= -0.0000 XXY= 0.0000 XXZ= 3.7489 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.2432 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3144 YYYY= -19.0749 ZZZZ= -134.8447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -6.4547 XXZZ= -28.5112 YYZZ= -21.8556 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.826628396862D+01 E-N=-4.728090619613D+02 KE= 1.511827746567D+02 Symmetry A1 KE= 1.385721694097D+02 Symmetry A2 KE= 8.729088605129D-35 Symmetry B1 KE= 6.688650605395D+00 Symmetry B2 KE= 5.921954641644D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C2H2O1\BESSELMAN\31-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H2O ketene\\0,1\C, -0.0139141682,0.0095202232,0.\C,-1.0989349503,0.7519028651,0.\O,-2.065 5588504,1.4132771138,0.\H,0.9623510321,0.4783996621,0.\H,-0.0972793105 ,-1.0702908355,0.\\Version=ES64L-G16RevC.01\State=1-A1\HF=-152.5984709 \RMSD=1.867e-09\RMSF=2.595e-04\Dipole=0.4868751,-0.3331251,0.\Quadrupo le=0.1469979,0.8795953,-1.0265932,0.9424561,0.,0.\PG=C02V [C2(C1C1O1), SGV(H2)]\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 11:19:00 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556609/Gau-28912.chk" ------------ C2H2O ketene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0139141682,0.0095202232,0. C,0,-1.0989349503,0.7519028651,0. O,0,-2.0655588504,1.4132771138,0. H,0,0.9623510321,0.4783996621,0. H,0,-0.0972793105,-1.0702908355,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.1712 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9657 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.9657 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0687 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A5 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) 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 -0.013914 0.009520 0.000000 2 6 0 -1.098935 0.751903 -0.000000 3 8 0 -2.065559 1.413277 -0.000000 4 1 0 0.962351 0.478400 0.000000 5 1 0 -0.097279 -1.070291 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314687 0.000000 3 O 2.485916 1.171229 0.000000 4 H 1.083024 2.079352 3.168948 0.000000 5 H 1.083024 2.079352 3.168948 1.876502 0.000000 Stoichiometry C2H2O Framework group C2V[C2(CCO),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.000000 -0.000000 -1.213343 2 6 0 -0.000000 0.000000 0.101344 3 8 0 -0.000000 0.000000 1.272573 4 1 0 0.000000 0.938251 -1.754293 5 1 0 -0.000000 -0.938251 -1.754293 --------------------------------------------------------------------- Rotational constants (GHZ): 284.8158254 10.1873736 9.8355720 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2662839686 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 49 RedAO= T EigKep= 2.10D-03 NBF= 26 3 9 11 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/556609/Gau-28912.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 (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11227137. 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) = -152.598470877 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=11189676. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.79D-15 6.67D-09 XBig12= 4.69D+01 5.29D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.79D-15 6.67D-09 XBig12= 9.72D+00 9.87D-01. 15 vectors produced by pass 2 Test12= 2.79D-15 6.67D-09 XBig12= 1.12D-01 1.10D-01. 15 vectors produced by pass 3 Test12= 2.79D-15 6.67D-09 XBig12= 4.41D-04 7.43D-03. 15 vectors produced by pass 4 Test12= 2.79D-15 6.67D-09 XBig12= 9.57D-07 3.40D-04. 7 vectors produced by pass 5 Test12= 2.79D-15 6.67D-09 XBig12= 1.41D-09 9.97D-06. 3 vectors produced by pass 6 Test12= 2.79D-15 6.67D-09 XBig12= 1.15D-12 3.10D-07. 1 vectors produced by pass 7 Test12= 2.79D-15 6.67D-09 XBig12= 9.08D-16 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.40D-16 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 20.48 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 (A1) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21614 -10.31364 -10.19597 -1.11261 -0.77442 Alpha occ. eigenvalues -- -0.53865 -0.48524 -0.48263 -0.44461 -0.40325 Alpha occ. eigenvalues -- -0.24047 Alpha virt. eigenvalues -- -0.03603 0.06577 0.10793 0.19835 0.19877 Alpha virt. eigenvalues -- 0.30272 0.51371 0.52538 0.54267 0.61735 Alpha virt. eigenvalues -- 0.63636 0.77262 0.77519 0.85650 0.91621 Alpha virt. eigenvalues -- 0.98518 1.03286 1.05507 1.12578 1.39161 Alpha virt. eigenvalues -- 1.44217 1.48347 1.62505 1.68138 1.68581 Alpha virt. eigenvalues -- 1.89229 1.98480 2.02387 2.16371 2.17946 Alpha virt. eigenvalues -- 2.28408 2.84822 2.90078 2.92626 3.15811 Alpha virt. eigenvalues -- 4.08268 4.21345 4.66157 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.249287 0.591112 -0.074139 0.365740 0.365740 2 C 0.591112 4.336287 0.629681 -0.015235 -0.015235 3 O -0.074139 0.629681 7.818405 -0.000088 -0.000088 4 H 0.365740 -0.015235 -0.000088 0.471556 -0.021035 5 H 0.365740 -0.015235 -0.000088 -0.021035 0.471556 Mulliken charges: 1 1 C -0.497741 2 C 0.473390 3 O -0.373771 4 H 0.199061 5 H 0.199061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099619 2 C 0.473390 3 O -0.373771 APT charges: 1 1 C -0.538151 2 C 0.922866 3 O -0.653434 4 H 0.134360 5 H 0.134360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.269432 2 C 0.922866 3 O -0.653434 Electronic spatial extent (au): = 144.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.4995 Tot= 1.4995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3698 YY= -14.9385 ZZ= -17.6586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3808 YY= 2.0504 ZZ= -0.6696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5432 XYY= -0.0000 XXY= 0.0000 XXZ= 3.7489 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.2432 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3144 YYYY= -19.0749 ZZZZ= -134.8447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.4547 XXZZ= -28.5112 YYZZ= -21.8556 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.826628396862D+01 E-N=-4.728090621870D+02 KE= 1.511827747512D+02 Symmetry A1 KE= 1.385721694321D+02 Symmetry A2 KE= 1.083009882542D-33 Symmetry B1 KE= 6.688650641704D+00 Symmetry B2 KE= 5.921954677386D+00 Exact polarizability: 9.954 0.000 15.247 0.000 0.000 36.238 Approx polarizability: 12.716 0.000 19.781 0.000 0.000 68.421 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0008 -0.0008 2.6046 3.3781 13.0165 Low frequencies --- 441.3622 538.6666 595.6639 Diagonal vibrational polarizability: 12.4335368 0.6426425 3.2331369 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 B2 B1 B1 Frequencies -- 441.3607 538.6663 595.6608 Red. masses -- 2.2926 7.6118 1.2944 Frc consts -- 0.2631 1.3013 0.2706 IR Inten -- 2.9270 69.7696 78.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.00 -0.38 -0.00 0.00 -0.09 -0.00 0.00 2 6 0.00 0.29 0.00 0.62 -0.00 -0.00 -0.11 -0.00 -0.00 3 8 0.00 -0.15 0.00 -0.23 0.00 -0.00 0.06 0.00 -0.00 4 1 0.00 -0.36 -0.56 0.46 0.00 0.00 0.70 0.00 0.00 5 1 0.00 -0.36 0.56 0.46 0.00 0.00 0.70 0.00 0.00 4 5 6 B2 A1 A1 Frequencies -- 1002.3872 1180.5064 1435.8096 Red. masses -- 1.8590 2.6835 1.4476 Frc consts -- 1.1005 2.2034 1.7583 IR Inten -- 8.3768 6.9585 16.4044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 -0.00 -0.00 0.00 -0.27 0.00 -0.00 0.18 2 6 -0.00 0.21 0.00 -0.00 -0.00 0.06 -0.00 0.00 0.00 3 8 0.00 -0.04 0.00 0.00 0.00 0.24 0.00 -0.00 -0.07 4 1 0.00 0.21 0.65 0.00 -0.18 -0.63 -0.00 -0.43 -0.55 5 1 0.00 0.21 -0.65 0.00 0.18 -0.63 -0.00 0.43 -0.55 7 8 9 A1 A1 B2 Frequencies -- 2240.9832 3206.6088 3293.8823 Red. masses -- 11.8588 1.0561 1.1177 Frc consts -- 35.0887 6.3983 7.1451 IR Inten -- 526.6305 23.9149 5.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.26 -0.00 -0.00 0.07 0.00 -0.10 -0.00 2 6 -0.00 -0.00 0.83 -0.00 -0.00 -0.01 0.00 -0.00 0.00 3 8 0.00 0.00 -0.41 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.13 -0.14 0.00 0.61 -0.35 -0.00 0.60 -0.36 5 1 0.00 -0.13 -0.14 0.00 -0.61 -0.35 -0.00 0.60 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 42.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.336520 177.154710 183.491230 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.66900 0.48892 0.47203 Rotational constants (GHZ): 284.81583 10.18737 9.83557 Zero-point vibrational energy 83355.0 (Joules/Mol) 19.92232 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 635.02 775.02 857.02 1442.21 1698.49 (Kelvin) 2065.81 3224.27 4613.59 4739.16 Zero-point correction= 0.031748 (Hartree/Particle) Thermal correction to Energy= 0.035273 Thermal correction to Enthalpy= 0.036217 Thermal correction to Gibbs Free Energy= 0.008794 Sum of electronic and zero-point Energies= -152.566723 Sum of electronic and thermal Energies= -152.563198 Sum of electronic and thermal Enthalpies= -152.562254 Sum of electronic and thermal Free Energies= -152.589677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.134 10.238 57.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.133 Rotational 0.889 2.981 18.583 Vibrational 20.356 4.276 2.001 Vibration 1 0.801 1.380 0.822 Vibration 2 0.894 1.165 0.568 Vibration 3 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.901837D-04 -4.044872 -9.313662 Total V=0 0.361652D+11 10.558291 24.311363 Vib (Bot) 0.328028D-14 -14.484089 -33.350846 Vib (Bot) 1 0.391252D+00 -0.407543 -0.938402 Vib (Bot) 2 0.294495D+00 -0.530922 -1.222494 Vib (Bot) 3 0.251797D+00 -0.598950 -1.379133 Vib (V=0) 0.131545D+01 0.119074 0.274178 Vib (V=0) 1 0.113488D+01 0.054952 0.126531 Vib (V=0) 2 0.108028D+01 0.033537 0.077222 Vib (V=0) 3 0.105982D+01 0.025233 0.058102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107027D+08 7.029492 16.186003 Rotational 0.256877D+04 3.409725 7.851182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611969 -0.000418716 -0.000000000 2 6 0.000251238 -0.000171900 -0.000000000 3 8 -0.000252696 0.000172897 -0.000000000 4 1 -0.000302931 0.000212256 -0.000000000 5 1 -0.000307579 0.000205462 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611969 RMS 0.000259472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439999 RMS 0.000212085 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 A1 R1 0.64601 R2 0.00695 0.37290 R3 0.00695 0.00283 0.37290 R4 0.04647 -0.00463 -0.00463 1.05017 A1 0.01366 0.00960 -0.01279 -0.00052 0.06050 A2 0.01366 -0.01279 0.00960 -0.00052 -0.02887 A3 -0.02732 0.00319 0.00319 0.00104 -0.03163 A4 -0.00000 -0.00010 0.00010 -0.00000 -0.02067 A5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 A3 A4 A5 D1 A2 0.06050 A3 -0.03163 0.06326 A4 0.02067 0.00000 0.14488 A5 -0.00000 0.00000 0.00000 0.03047 D1 0.00000 0.00000 0.00000 0.00861 0.01675 ITU= 0 Eigenvalues --- 0.01260 0.03461 0.07537 0.09271 0.15707 Eigenvalues --- 0.37187 0.37544 0.64315 1.05550 Angle between quadratic step and forces= 30.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00170350 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48440 0.00000 0.00000 0.00030 0.00030 2.48470 R2 2.04662 -0.00018 0.00000 -0.00054 -0.00054 2.04607 R3 2.04662 -0.00018 0.00000 -0.00054 -0.00054 2.04607 R4 2.21330 0.00031 0.00000 0.00027 0.00027 2.21357 A1 2.09380 -0.00022 0.00000 -0.00238 -0.00238 2.09142 A2 2.09380 -0.00022 0.00000 -0.00238 -0.00238 2.09142 A3 2.09559 0.00044 0.00000 0.00476 0.00476 2.10035 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.003185 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-1.709435D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3148 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0827 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.0827 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.1714 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 119.8294 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 119.8294 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 120.3412 -DE/DX = 0.0004 ! ! A4 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.589932D+00 0.149946D+01 0.500165D+01 x 0.486875D+00 0.123751D+01 0.412790D+01 y -0.333125D+00 -0.846720D+00 -0.282435D+01 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 0.204797D+02 0.303478D+01 0.337665D+01 aniso 0.240780D+02 0.356799D+01 0.396993D+01 xx 0.295447D+02 0.437807D+01 0.487126D+01 yx -0.978277D+01 -0.144966D+01 -0.161296D+01 yy 0.219403D+02 0.325122D+01 0.361746D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.995414D+01 0.147505D+01 0.164122D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.03185961 6 0.00000000 0.00000000 -2.51625811 8 0.00000000 0.00000000 -4.72956038 1 1.00120557 1.46330045 0.99038789 1 -1.00120557 -1.46330044 0.99038789 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.589932D+00 0.149946D+01 0.500165D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.589932D+00 0.149946D+01 0.500165D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.204797D+02 0.303478D+01 0.337665D+01 aniso 0.240780D+02 0.356799D+01 0.396993D+01 xx 0.116418D+02 0.172514D+01 0.191947D+01 yx 0.246659D+01 0.365510D+00 0.406685D+00 yy 0.135592D+02 0.200926D+01 0.223560D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.362382D+02 0.536994D+01 0.597487D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C2H2O1\BESSELMAN\31-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H2O ketene\\0,1\C,-0.0139141682,0.0095202232,0.\C,-1.0989349503, 0.7519028651,0.\O,-2.0655588504,1.4132771138,0.\H,0.9623510321,0.47839 96621,0.\H,-0.0972793105,-1.0702908355,0.\\Version=ES64L-G16RevC.01\St ate=1-A1\HF=-152.5984709\RMSD=6.871e-10\RMSF=2.595e-04\ZeroPoint=0.031 7482\Thermal=0.0352727\ETot=-152.5631982\HTot=-152.562254\GTot=-152.58 96771\Dipole=0.4868753,-0.3331252,0.\DipoleDeriv=-0.6231274,0.323122,0 .,0.323122,-0.3719557,0.,0.,0.,-0.6193698,1.5200314,-0.8403777,0.,-0.8 403777,0.8667824,0.,0.,0.,0.3817847,-1.0892972,0.5722042,0.,0.5722042, -0.6445069,0.,0.,0.,-0.2264989,0.0994345,-0.0330039,0.,-0.0194276,0.07 16022,0.,0.,0.,0.232042,0.0929586,-0.0219445,0.,-0.0355208,0.078078,0. ,0.,0.,0.232042\Polar=29.5447044,-9.7827663,21.9402869,0.,0.,9.9541386 \Quadrupole=0.1469979,0.8795953,-1.0265933,0.9424561,0.,0.\PG=C02V [C2 (C1C1O1),SGV(H2)]\NImag=0\\0.77424360,-0.10195446,0.69499155,0.,0.,0.0 4255431,-0.41107277,0.20591809,0.,1.14399671,0.20591809,-0.25100688,0. ,-0.67121001,0.62224643,0.,0.,-0.03417699,0.,0.,0.09750547,-0.02347252 ,0.04229965,0.,-0.70384206,0.43826329,0.,0.72469195,0.04229965,0.00940 818,0.,0.43826329,-0.36316776,0.,-0.47570197,0.35491552,0.,0.,0.013479 93,0.,0.,-0.05361510,0.,0.,0.03040582,-0.29460680,-0.12076853,0.,-0.02 707195,-0.00515642,0.,0.00485510,-0.00087812,0.,0.31371365,-0.12247235 ,-0.10193879,0.,0.02244435,0.00849511,0.,-0.00122816,-0.00412177,0.,0. 12621116,0.10392450,0.,0.,-0.01092862,0.,0.,-0.00485669,0.,0.,0.004864 68,0.,0.,0.00546355,-0.04509152,-0.02549475,0.,-0.00200994,0.03218505, 0.,-0.00223248,-0.00398285,0.,0.00311000,-0.02495500,0.,0.04622395,-0. 02379093,-0.35145406,0.,0.00458428,-0.01656690,0.,-0.00363281,0.002965 82,0.,0.00059190,-0.00635906,0.,0.02224756,0.37141420,0.,0.,-0.0109286 2,0.,0.,-0.00485669,0.,0.,0.00486468,0.,0.,0.00545708,0.,0.,0.00546355 \\-0.00061197,0.00041872,0.,-0.00025124,0.00017190,0.,0.00025270,-0.00 017290,0.,0.00030293,-0.00021226,0.,0.00030758,-0.00020546,0.\\\@ The archive entry for this job was punched. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 45.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 11:19:05 2020.