Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485832/Gau-15494.inp" -scrdir="/scratch/webmo-13362/485832/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15495. 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 16-Jun-2020 ****************************************** -------------------------------------------- #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; ---- CH2O ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.275 B2 1.09 B3 1.09 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 8 0 0.000000 0.000000 1.275000 3 1 0 0.943968 0.000000 -0.545000 4 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.275000 0.000000 3 H 1.090000 2.050238 0.000000 4 H 1.090000 2.050238 1.887935 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.569375 2 8 0 0.000000 0.000000 0.705625 3 1 0 -0.000000 0.943968 -1.114375 4 1 0 -0.000000 -0.943968 -1.114375 --------------------------------------------------------------------- Rotational constants (GHZ): 281.3764860 35.6028171 31.6039422 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.1577484497 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 34 RedAO= T EigKep= 1.04D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1044217. 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) = -114.493779337 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16878 -10.29217 -1.02298 -0.64817 -0.49614 Alpha occ. eigenvalues -- -0.43592 -0.37650 -0.26874 Alpha virt. eigenvalues -- -0.05896 0.10223 0.17804 0.20694 0.51235 Alpha virt. eigenvalues -- 0.57731 0.63558 0.64122 0.83043 0.85489 Alpha virt. eigenvalues -- 0.89865 0.96013 1.06004 1.35655 1.48248 Alpha virt. eigenvalues -- 1.52500 1.71897 1.83718 1.90814 2.09600 Alpha virt. eigenvalues -- 2.21062 2.47319 2.57742 2.84397 3.63772 Alpha virt. eigenvalues -- 4.05975 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.761209 0.505955 0.333162 0.333162 2 O 0.505955 7.950640 -0.051197 -0.051197 3 H 0.333162 -0.051197 0.656374 -0.082184 4 H 0.333162 -0.051197 -0.082184 0.656374 Mulliken charges: 1 1 C 0.066512 2 O -0.354201 3 H 0.143844 4 H 0.143844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354201 2 O -0.354201 Electronic spatial extent (au): = 62.1474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4646 Tot= 2.4646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5296 YY= -11.3055 ZZ= -11.7906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0123 YY= 0.2364 ZZ= -0.2487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.8533 XYY= 0.0000 XXY= -0.0000 XXZ= 0.8556 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.3841 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4275 YYYY= -17.1667 ZZZZ= -46.1420 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -4.6910 XXZZ= -9.2406 YYZZ= -10.1022 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.015774844965D+01 E-N=-3.286794225452D+02 KE= 1.133193634077D+02 Symmetry A1 KE= 1.029694309243D+02 Symmetry A2 KE= 6.955143829471D-35 Symmetry B1 KE= 3.578495246274D+00 Symmetry B2 KE= 6.771437237119D+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 0.000000000 0.000000000 0.101147972 2 8 0.000000000 0.000000000 -0.086978403 3 1 0.004438153 -0.000000000 -0.007084785 4 1 -0.004438153 -0.000000000 -0.007084785 ------------------------------------------------------------------- Cartesian Forces: Max 0.101147972 RMS 0.038660852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086978403 RMS 0.033204419 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 A1 A2 R1 0.74643 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.16000 0.16000 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-1.05524838D-02 EMin= 2.34830123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03155110 RMS(Int)= 0.00019893 Iteration 2 RMS(Cart)= 0.00021384 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.08698 0.00000 -0.11490 -0.11490 2.29450 R2 2.05980 0.00739 0.00000 0.02059 0.02059 2.08039 R3 2.05980 0.00739 0.00000 0.02059 0.02059 2.08039 A1 2.09440 0.00269 0.00000 0.01577 0.01577 2.11016 A2 2.09440 0.00269 0.00000 0.01577 0.01577 2.11016 A3 2.09440 -0.00538 0.00000 -0.03153 -0.03153 2.06286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086978 0.000450 NO RMS Force 0.033204 0.000300 NO Maximum Displacement 0.066890 0.001800 NO RMS Displacement 0.031533 0.001200 NO Predicted change in Energy=-5.358245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.025407 2 8 0 -0.000000 0.000000 1.239604 3 1 0 0.944608 -0.000000 -0.540005 4 1 0 -0.944608 0.000000 -0.540005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.214197 0.000000 3 H 1.100897 2.014768 0.000000 4 H 1.100897 2.014768 1.889215 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.536422 2 8 0 -0.000000 -0.000000 0.677775 3 1 0 -0.000000 0.944608 -1.101834 4 1 0 -0.000000 -0.944608 -1.101834 --------------------------------------------------------------------- Rotational constants (GHZ): 280.9953735 38.6109902 33.9464755 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1702230172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 34 RedAO= T EigKep= 9.10D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/485832/Gau-15495.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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (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=1044217. 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) = -114.500095357 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0089 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 -0.000000000 0.000000000 0.020730865 2 8 0.000000000 0.000000000 -0.008628167 3 1 0.001723569 -0.000000000 -0.006051349 4 1 -0.001723569 -0.000000000 -0.006051349 ------------------------------------------------------------------- Cartesian Forces: Max 0.020730865 RMS 0.006972524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008628167 RMS 0.004928754 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= -6.32D-03 DEPred=-5.36D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7400D-01 Trust test= 1.18D+00 RLast= 1.25D-01 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71372 R2 0.03506 0.34404 R3 0.03506 -0.00408 0.34404 A1 0.02339 -0.00183 -0.00183 0.15940 A2 0.02339 -0.00183 -0.00183 -0.00060 0.15940 A3 -0.04679 0.00366 0.00366 0.00121 0.00121 D1 0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.15759 D1 -0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.14986 0.16000 0.33450 0.34813 Eigenvalues --- 0.72570 RFO step: Lambda=-3.83155257D-04 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.12980. Iteration 1 RMS(Cart)= 0.01467988 RMS(Int)= 0.00025042 Iteration 2 RMS(Cart)= 0.00026500 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29450 -0.00863 -0.01491 0.00045 -0.01446 2.28004 R2 2.08039 0.00459 0.00267 0.01183 0.01451 2.09490 R3 2.08039 0.00459 0.00267 0.01183 0.01451 2.09490 A1 2.11016 0.00299 0.00205 0.01768 0.01972 2.12989 A2 2.11016 0.00299 0.00205 0.01768 0.01972 2.12989 A3 2.06286 -0.00597 -0.00409 -0.03535 -0.03945 2.02341 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008628 0.000450 NO RMS Force 0.004929 0.000300 NO Maximum Displacement 0.024961 0.001800 NO RMS Displacement 0.014777 0.001200 NO Predicted change in Energy=-3.436699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.038615 2 8 0 0.000000 0.000000 1.245160 3 1 0 0.939780 -0.000000 -0.549387 4 1 0 -0.939780 0.000000 -0.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206544 0.000000 3 H 1.108573 2.025731 0.000000 4 H 1.108573 2.025731 1.879560 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.529772 2 8 0 0.000000 -0.000000 0.676772 3 1 0 0.000000 0.939780 -1.117775 4 1 0 -0.000000 -0.939780 -1.117775 --------------------------------------------------------------------- Rotational constants (GHZ): 283.8898217 38.7297199 34.0803078 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2416706097 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 34 RedAO= T EigKep= 9.02D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/485832/Gau-15495.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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (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=1044217. 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) = -114.500455461 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0089 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 -0.000000000 0.000000000 0.002069340 2 8 0.000000000 0.000000000 0.000813696 3 1 0.000213405 -0.000000000 -0.001441518 4 1 -0.000213405 -0.000000000 -0.001441518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069340 RMS 0.000875181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548601 RMS 0.000929465 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= -3.60D-04 DEPred=-3.44D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 6.2899D-01 1.6333D-01 Trust test= 1.05D+00 RLast= 5.44D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83952 R2 0.02106 0.33756 R3 0.02106 -0.01057 0.33756 A1 0.01765 -0.00674 -0.00674 0.15584 A2 0.01765 -0.00674 -0.00674 -0.00416 0.15584 A3 -0.03529 0.01347 0.01347 0.00833 0.00833 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14335 D1 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.12917 0.16000 0.32864 0.34813 Eigenvalues --- 0.84372 RFO step: Lambda=-1.22228930D-05 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.21044. Iteration 1 RMS(Cart)= 0.00515899 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.47D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28004 0.00081 -0.00304 0.00308 0.00003 2.28007 R2 2.09490 0.00095 0.00305 0.00056 0.00362 2.09852 R3 2.09490 0.00095 0.00305 0.00056 0.00362 2.09852 A1 2.12989 0.00077 0.00415 0.00188 0.00603 2.13592 A2 2.12989 0.00077 0.00415 0.00188 0.00603 2.13592 A3 2.02341 -0.00155 -0.00830 -0.00376 -0.01206 2.01135 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.005167 0.001200 NO Predicted change in Energy=-1.761098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.041951 2 8 0 0.000000 0.000000 1.248514 3 1 0 0.937833 -0.000000 -0.552733 4 1 0 -0.937833 0.000000 -0.552733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206562 0.000000 3 H 1.110486 2.030768 0.000000 4 H 1.110486 2.030768 1.875666 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.528946 2 8 0 -0.000000 0.000000 0.677617 3 1 0 0.000000 0.937833 -1.123630 4 1 0 -0.000000 -0.937833 -1.123630 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0695860 38.6334138 34.0225803 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2216983106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 34 RedAO= T EigKep= 9.05D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/485832/Gau-15495.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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1044217. 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) = -114.500472746 A.U. after 8 cycles NFock= 8 Conv=0.46D-09 -V/T= 2.0090 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 0.000000000 0.000000000 0.000108788 2 8 -0.000000000 0.000000000 -0.000148906 3 1 -0.000026757 -0.000000000 0.000020059 4 1 0.000026757 -0.000000000 0.000020059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148906 RMS 0.000054958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148906 RMS 0.000059059 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-05 DEPred=-1.76D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 6.2899D-01 4.6894D-02 Trust test= 9.81D-01 RLast= 1.56D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77526 R2 0.02711 0.33923 R3 0.02711 -0.00890 0.33923 A1 0.02045 -0.00599 -0.00599 0.15596 A2 0.02045 -0.00599 -0.00599 -0.00404 0.15596 A3 -0.04090 0.01198 0.01198 0.00808 0.00808 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14385 D1 -0.00000 0.00235 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.12906 0.16000 0.33016 0.34813 Eigenvalues --- 0.78213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.12679107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99854 0.00146 Iteration 1 RMS(Cart)= 0.00008122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28007 -0.00015 -0.00000 -0.00019 -0.00019 2.27988 R2 2.09852 -0.00003 -0.00001 -0.00008 -0.00008 2.09843 R3 2.09852 -0.00003 -0.00001 -0.00008 -0.00008 2.09843 A1 2.13592 -0.00000 -0.00001 0.00002 0.00001 2.13592 A2 2.13592 -0.00000 -0.00001 0.00002 0.00001 2.13592 A3 2.01135 0.00000 0.00002 -0.00003 -0.00001 2.01134 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.673086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.379 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2421 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.041951 2 8 0 0.000000 0.000000 1.248514 3 1 0 0.937833 -0.000000 -0.552733 4 1 0 -0.937833 0.000000 -0.552733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206562 0.000000 3 H 1.110486 2.030768 0.000000 4 H 1.110486 2.030768 1.875666 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.528946 2 8 0 -0.000000 0.000000 0.677617 3 1 0 0.000000 0.937833 -1.123630 4 1 0 -0.000000 -0.937833 -1.123630 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0695860 38.6334138 34.0225803 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 Alpha occ. eigenvalues -- -0.44955 -0.39918 -0.26850 Alpha virt. eigenvalues -- -0.04213 0.10123 0.18201 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62355 0.62679 0.69392 0.81384 0.83714 Alpha virt. eigenvalues -- 0.89051 0.96009 1.05915 1.37727 1.50578 Alpha virt. eigenvalues -- 1.51003 1.68172 1.84987 1.93137 2.12612 Alpha virt. eigenvalues -- 2.27902 2.54099 2.65680 2.91069 3.68300 Alpha virt. eigenvalues -- 4.05550 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700024 0.557348 0.331088 0.331088 2 O 0.557348 7.875572 -0.055009 -0.055009 3 H 0.331088 -0.055009 0.697670 -0.094976 4 H 0.331088 -0.055009 -0.094976 0.697670 Mulliken charges: 1 1 C 0.080451 2 O -0.322903 3 H 0.121226 4 H 0.121226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322903 2 O -0.322903 Electronic spatial extent (au): = 60.3148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1867 Tot= 2.1867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4050 YY= -11.5084 ZZ= -11.9276 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2086 YY= 0.1053 ZZ= -0.3139 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2466 XYY= 0.0000 XXY= -0.0000 XXZ= 0.9141 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0673 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1919 YYYY= -17.9934 ZZZZ= -44.4037 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -4.7347 XXZZ= -8.9028 YYZZ= -10.1694 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.122169831060D+01 E-N=-3.308450520986D+02 KE= 1.134843320868D+02 Symmetry A1 KE= 1.031336304855D+02 Symmetry A2 KE= 6.120971456842D-35 Symmetry B1 KE= 3.635279641262D+00 Symmetry B2 KE= 6.715421960002D+00 B after Tr= 0.000000 0.000000 -0.002876 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.20656226 B2=1.11048644 B3=1.11048644 A1=122.37895901 A2=122.37895901 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C1H2O1\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH2O\\0,1\C,0.,0.,0 .0419514495\O,0.,0.,1.2485137067\H,0.9378331674,0.,-0.5527325781\H,-0. 9378331674,0.,-0.5527325781\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1 14.5004727\RMSD=4.634e-10\RMSF=5.496e-05\Dipole=0.,0.,-0.8603044\Quadr upole=0.0782898,0.1551214,-0.2334112,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H2 )]\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:02:50 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-13362/485832/Gau-15495.chk" ---- CH2O ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0419514495 O,0,0.,0.,1.2485137067 H,0,0.9378331674,0.,-0.5527325781 H,0,-0.9378331674,0.,-0.5527325781 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.379 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.379 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.2421 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 -0.000000 -0.000000 0.041951 2 8 0 0.000000 0.000000 1.248514 3 1 0 0.937833 -0.000000 -0.552733 4 1 0 -0.937833 0.000000 -0.552733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206562 0.000000 3 H 1.110486 2.030768 0.000000 4 H 1.110486 2.030768 1.875666 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 -0.528946 2 8 0 0.000000 0.000000 0.677617 3 1 0 0.000000 0.937833 -1.123630 4 1 0 -0.000000 -0.937833 -1.123630 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0695860 38.6334138 34.0225803 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2216983106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 34 RedAO= T EigKep= 9.05D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/485832/Gau-15495.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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1044217. 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) = -114.500472746 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1044467. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.73D-15 8.33D-09 XBig12= 1.70D+01 3.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 8.33D-09 XBig12= 4.31D+00 8.54D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 8.33D-09 XBig12= 2.75D-02 6.52D-02. 12 vectors produced by pass 3 Test12= 1.73D-15 8.33D-09 XBig12= 5.17D-05 2.68D-03. 12 vectors produced by pass 4 Test12= 1.73D-15 8.33D-09 XBig12= 3.73D-08 5.78D-05. 6 vectors produced by pass 5 Test12= 1.73D-15 8.33D-09 XBig12= 3.60D-11 2.23D-06. 1 vectors produced by pass 6 Test12= 1.73D-15 8.33D-09 XBig12= 4.35D-14 8.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 13.08 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) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 Alpha occ. eigenvalues -- -0.44955 -0.39918 -0.26850 Alpha virt. eigenvalues -- -0.04213 0.10123 0.18201 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62355 0.62679 0.69392 0.81384 0.83714 Alpha virt. eigenvalues -- 0.89051 0.96009 1.05915 1.37727 1.50578 Alpha virt. eigenvalues -- 1.51003 1.68172 1.84987 1.93137 2.12612 Alpha virt. eigenvalues -- 2.27902 2.54099 2.65680 2.91069 3.68300 Alpha virt. eigenvalues -- 4.05550 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700024 0.557348 0.331088 0.331088 2 O 0.557348 7.875572 -0.055009 -0.055009 3 H 0.331088 -0.055009 0.697670 -0.094976 4 H 0.331088 -0.055009 -0.094976 0.697670 Mulliken charges: 1 1 C 0.080451 2 O -0.322903 3 H 0.121226 4 H 0.121226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322903 2 O -0.322903 APT charges: 1 1 C 0.684680 2 O -0.534277 3 H -0.075201 4 H -0.075201 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.534277 2 O -0.534277 Electronic spatial extent (au): = 60.3148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.1867 Tot= 2.1867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4050 YY= -11.5084 ZZ= -11.9276 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2086 YY= 0.1053 ZZ= -0.3139 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.2466 XYY= 0.0000 XXY= -0.0000 XXZ= 0.9141 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0673 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1919 YYYY= -17.9934 ZZZZ= -44.4037 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -4.7347 XXZZ= -8.9028 YYZZ= -10.1694 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.122169831060D+01 E-N=-3.308450520517D+02 KE= 1.134843320652D+02 Symmetry A1 KE= 1.031336304807D+02 Symmetry A2 KE= 6.120971423707D-35 Symmetry B1 KE= 3.635279631083D+00 Symmetry B2 KE= 6.715421953416D+00 Exact polarizability: 6.762 0.000 14.127 0.000 0.000 18.365 Approx polarizability: 8.961 0.000 16.849 0.000 0.000 30.947 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 --- -0.0009 0.0004 0.0012 14.9089 16.3623 22.5915 Low frequencies --- 1198.5871 1279.6006 1563.0334 Diagonal vibrational polarizability: 0.0271447 0.7100635 1.0244378 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 B1 B2 A1 Frequencies -- 1198.5871 1279.6006 1563.0334 Red. masses -- 1.3702 1.3419 1.1281 Frc consts -- 1.1598 1.2945 1.6237 IR Inten -- 1.4491 12.5851 6.4680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.00 -0.00 -0.15 0.00 -0.00 0.00 0.02 2 8 0.04 -0.00 -0.00 0.00 0.08 -0.00 0.00 -0.00 -0.09 3 1 0.70 -0.00 -0.00 0.00 0.25 0.65 0.00 0.35 0.61 4 1 0.70 0.00 0.00 0.00 0.25 -0.65 0.00 -0.35 0.61 4 5 6 A1 A1 B2 Frequencies -- 1849.4050 2916.3534 2967.4009 Red. masses -- 6.5228 1.0447 1.1221 Frc consts -- 13.1446 5.2349 5.8214 IR Inten -- 98.6548 55.9289 164.6558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.55 -0.00 -0.00 0.06 0.00 -0.10 -0.00 2 8 -0.00 -0.00 -0.38 0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 -0.00 -0.46 -0.26 0.00 0.61 -0.35 -0.00 0.60 -0.37 4 1 -0.00 0.46 -0.26 0.00 -0.61 -0.35 -0.00 0.60 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.330880 46.714515 53.045395 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) 13.68118 1.85411 1.63283 Rotational constants (GHZ): 285.06959 38.63341 34.02258 Zero-point vibrational energy 70426.4 (Joules/Mol) 16.83232 (Kcal/Mol) Vibrational temperatures: 1724.50 1841.06 2248.86 2660.88 4195.98 (Kelvin) 4269.43 Zero-point correction= 0.026824 (Hartree/Particle) Thermal correction to Energy= 0.029690 Thermal correction to Enthalpy= 0.030635 Thermal correction to Gibbs Free Energy= 0.005815 Sum of electronic and zero-point Energies= -114.473649 Sum of electronic and thermal Energies= -114.470782 Sum of electronic and thermal Enthalpies= -114.469838 Sum of electronic and thermal Free Energies= -114.494658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.631 6.407 52.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 16.024 Vibrational 16.854 0.446 0.083 Q Log10(Q) Ln(Q) Total Bot 0.211503D-02 -2.674684 -6.158688 Total V=0 0.460780D+10 9.663494 22.251017 Vib (Bot) 0.461693D-12 -12.335647 -28.403876 Vib (V=0) 0.100585D+01 0.002531 0.005829 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646197D+07 6.810365 15.681445 Rotational 0.708920D+03 2.850597 6.563743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000108792 2 8 0.000000000 0.000000000 -0.000148908 3 1 -0.000026756 -0.000000000 0.000020058 4 1 0.000026756 -0.000000000 0.000020058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148908 RMS 0.000054959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148908 RMS 0.000059060 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 A1 A2 R1 0.90109 R2 0.03801 0.30712 R3 0.03801 0.00690 0.30712 A1 0.01796 0.00069 -0.00986 0.11897 A2 0.01796 -0.00986 0.00069 -0.07418 0.11897 A3 -0.03593 0.00917 0.00917 -0.04479 -0.04479 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.08958 D1 0.00000 0.07022 ITU= 0 Eigenvalues --- 0.07022 0.12987 0.19211 0.30125 0.31131 Eigenvalues --- 0.90830 Angle between quadratic step and forces= 20.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28007 -0.00015 0.00000 -0.00016 -0.00016 2.27991 R2 2.09852 -0.00003 0.00000 -0.00009 -0.00009 2.09843 R3 2.09852 -0.00003 0.00000 -0.00009 -0.00009 2.09843 A1 2.13592 -0.00000 0.00000 0.00000 0.00000 2.13592 A2 2.13592 -0.00000 0.00000 0.00000 0.00000 2.13592 A3 2.01135 0.00000 0.00000 -0.00000 -0.00000 2.01135 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.466007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.379 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2421 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 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 0.860304D+00 0.218668D+01 0.729396D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.860304D+00 -0.218668D+01 -0.729396D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.130846D+02 0.193894D+01 0.215737D+01 aniso 0.101687D+02 0.150685D+01 0.167659D+01 xx 0.141270D+02 0.209340D+01 0.232922D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.676239D+01 0.100208D+01 0.111497D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.183646D+02 0.272135D+01 0.302791D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.07927675 8 -0.00000000 0.00000000 -2.35934897 1 1.77224784 0.00000000 1.04451319 1 -1.77224784 -0.00000000 1.04451319 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.860304D+00 0.218668D+01 0.729396D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.860304D+00 0.218668D+01 0.729396D+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 0.130846D+02 0.193894D+01 0.215737D+01 aniso 0.101687D+02 0.150685D+01 0.167659D+01 xx 0.141270D+02 0.209340D+01 0.232922D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.676239D+01 0.100208D+01 0.111497D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.183646D+02 0.272135D+01 0.302791D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C1H2O1\CESCHWARZ\16-Jun-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CH2O\\0,1\C,0.,0.,0.0419514495\O,0.,0.,1.2485137067\H,0.937833167 4,0.,-0.5527325781\H,-0.9378331674,0.,-0.5527325781\\Version=ES64L-G16 RevC.01\State=1-A1\HF=-114.5004727\RMSD=1.886e-10\RMSF=5.496e-05\ZeroP oint=0.026824\Thermal=0.0296905\ETot=-114.4707823\HTot=-114.4698381\GT ot=-114.4946578\Dipole=0.,0.,-0.8603044\DipoleDeriv=0.8702882,0.,0.,0. ,0.182936,0.,0.,0.,1.0008147,-0.4265524,0.,0.,0.,-0.3131382,0.,0.,0.,- 0.8631419,-0.2218679,0.,0.1139131,0.,0.0651011,0.,0.1090094,0.,-0.0688 364,-0.2218679,0.,-0.1139131,0.,0.0651011,0.,-0.1090094,0.,-0.0688364\ Polar=14.1269785,0.,6.7623912,0.,0.,18.3645643\Quadrupole=0.0782898,0. 1551214,-0.2334112,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H2)]\NImag=0\\0.5895 2614,0.,0.17385235,0.,0.,1.01991551,-0.10978369,0.,0.,0.07436965,0.,-0 .05742529,0.,0.,0.01900210,0.,0.,-0.81700628,0.,0.,0.90109179,-0.23987 122,0.,0.07667355,0.01770702,0.,0.01834873,0.24212042,0.,-0.05821353,0 .,0.,0.01921160,0.,0.,0.01951070,0.08150693,0.,-0.10145462,0.03656796, 0.,-0.04204275,-0.10654858,0.,0.13271610,-0.23987122,0.,-0.07667355,0. 01770702,0.,-0.01834873,-0.01995622,0.,-0.01152630,0.24212042,0.,-0.05 821353,0.,0.,0.01921160,0.,0.,0.01949123,0.,0.,0.01951070,-0.08150693, 0.,-0.10145462,-0.03656796,0.,-0.04204275,0.01152630,0.,0.01078127,0.1 0654858,0.,0.13271610\\0.,0.,-0.00010879,0.,0.,0.00014891,0.00002676,0 .,-0.00002006,-0.00002676,0.,-0.00002006\\\@ The archive entry for this job was punched. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:02:57 2020.