Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286525/Gau-3051.inp" -scrdir="/scratch/webmo-13362/286525/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CH4 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.113 B2 1.113 B3 1.113 B4 1.113 A1 109.47121 A2 109.47123 A3 109.4712 D1 120.00003 D2 -119.99997 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.113 estimate D2E/DX2 ! ! R2 R(1,3) 1.113 estimate D2E/DX2 ! ! R3 R(1,4) 1.113 estimate D2E/DX2 ! ! R4 R(1,5) 1.113 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 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 1 0 0.000000 0.000000 1.113000 3 1 0 1.049346 0.000000 -0.371000 4 1 0 -0.524674 -0.908760 -0.371000 5 1 0 -0.524673 0.908761 -0.371000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113000 0.000000 3 H 1.113000 1.817521 0.000000 4 H 1.113000 1.817521 1.817521 0.000000 5 H 1.113000 1.817521 1.817521 1.817521 0.000000 Stoichiometry CH4 Framework group T[O(C),X(H4)] Deg. of freedom 0 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.642591 -0.642591 0.642591 3 1 0 -0.642591 -0.642591 -0.642591 4 1 0 -0.642591 0.642591 0.642591 5 1 0 0.642591 0.642591 -0.642591 --------------------------------------------------------------------- Rotational constants (GHZ): 151.8005254 151.8005254 151.8005254 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.1577529119 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 2.51D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=919616. 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) = -40.5174348904 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0136 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17514 -0.68437 -0.38581 -0.38581 -0.38581 Alpha virt. eigenvalues -- 0.11292 0.17036 0.17036 0.17036 0.53917 Alpha virt. eigenvalues -- 0.53917 0.53917 0.88316 0.88316 0.88316 Alpha virt. eigenvalues -- 0.91927 1.09380 1.66027 1.66027 2.21731 Alpha virt. eigenvalues -- 2.21731 2.21731 4.16488 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.098942 0.380069 0.380069 0.380069 0.380069 2 H 0.380069 0.544083 -0.026319 -0.026319 -0.026319 3 H 0.380069 -0.026319 0.544083 -0.026319 -0.026319 4 H 0.380069 -0.026319 -0.026319 0.544083 -0.026319 5 H 0.380069 -0.026319 -0.026319 -0.026319 0.544083 Mulliken charges: 1 1 C -0.619218 2 H 0.154804 3 H 0.154804 4 H 0.154804 5 H 0.154804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 36.2154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3036 YY= -8.3036 ZZ= -8.3036 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.7195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.2252 YYYY= -16.2252 ZZZZ= -16.2252 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.9297 XXZZ= -4.9297 YYZZ= -4.9297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.315775291188D+01 E-N=-1.192853095762D+02 KE= 3.997282315396D+01 Symmetry A KE= 3.427560160385D+01 Symmetry B1 KE= 1.899073850034D+00 Symmetry B2 KE= 1.899073850034D+00 Symmetry B3 KE= 1.899073850034D+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 0.000000000 2 1 0.000000001 -0.000000003 -0.012566261 3 1 -0.011847585 0.000000022 0.004188753 4 1 0.005923810 0.010260299 0.004188752 5 1 0.005923774 -0.010260319 0.004188756 ------------------------------------------------------------------- Cartesian Forces: Max 0.012566261 RMS 0.006489189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012566261 RMS 0.006716949 Search for a local minimum. Step number 1 out of a maximum of 24 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 0.32284 R2 0.00000 0.32284 R3 0.00000 0.00000 0.32284 R4 0.00000 0.00000 0.00000 0.32284 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 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 RFO step: Lambda=-1.94477816D-03 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02068092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.73D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10326 -0.01257 0.00000 -0.03869 -0.03869 2.06457 R2 2.10326 -0.01257 0.00000 -0.03869 -0.03869 2.06457 R3 2.10326 -0.01257 0.00000 -0.03869 -0.03869 2.06457 R4 2.10326 -0.01257 0.00000 -0.03869 -0.03869 2.06457 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.012566 0.000450 NO RMS Force 0.006717 0.000300 NO Maximum Displacement 0.038690 0.001800 NO RMS Displacement 0.020681 0.001200 NO Predicted change in Energy=-9.782113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.092525 3 1 0 1.030043 -0.000002 -0.364175 4 1 0 -0.515023 -0.892042 -0.364175 5 1 0 -0.515020 0.892044 -0.364175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092526 0.000000 3 H 1.092526 1.784087 0.000000 4 H 1.092526 1.784087 1.784087 0.000000 5 H 1.092526 1.784087 1.784087 1.784087 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(C1),X(H4)] New FWG=TD [O(C1),4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630770 0.630770 0.630770 3 1 0 -0.630770 -0.630770 0.630770 4 1 0 -0.630770 0.630770 -0.630770 5 1 0 0.630770 -0.630770 -0.630770 --------------------------------------------------------------------- Rotational constants (GHZ): 157.5433712 157.5433712 157.5433712 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4043313978 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 2.35D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/286525/Gau-3052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=919760. 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) = -40.5183877743 A.U. after 9 cycles NFock= 9 Conv=0.89D-09 -V/T= 2.0111 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 0.000000000 2 1 0.000000000 0.000000000 0.000498454 3 1 0.000469947 -0.000000001 -0.000166151 4 1 -0.000234974 -0.000406986 -0.000166151 5 1 -0.000234973 0.000406987 -0.000166151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498454 RMS 0.000257401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498454 RMS 0.000266435 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.53D-04 DEPred=-9.78D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 5.0454D-01 2.3214D-01 Trust test= 9.74D-01 RLast= 7.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32655 R2 0.00371 0.32655 R3 0.00371 0.00371 0.32655 R4 0.00371 0.00371 0.00371 0.32655 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 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.32284 0.32284 0.32284 0.33767 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.03616. Iteration 1 RMS(Cart)= 0.00074789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 0.00050 0.00140 0.00000 0.00140 2.06597 R2 2.06457 0.00050 0.00140 0.00000 0.00140 2.06597 R3 2.06457 0.00050 0.00140 0.00000 0.00140 2.06597 R4 2.06457 0.00050 0.00140 0.00000 0.00140 2.06597 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.467581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.093266 3 1 0 1.030741 -0.000002 -0.364422 4 1 0 -0.515372 -0.892647 -0.364422 5 1 0 -0.515369 0.892649 -0.364422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093266 1.785296 0.000000 4 H 1.093266 1.785296 1.785296 0.000000 5 H 1.093266 1.785296 1.785296 1.785296 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.631197 0.631197 0.631197 3 1 0 -0.631197 -0.631197 0.631197 4 1 0 -0.631197 0.631197 -0.631197 5 1 0 0.631197 -0.631197 -0.631197 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3300512 157.3300512 157.3300512 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3952533257 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 2.35D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/286525/Gau-3052.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=919760. 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) = -40.5183891676 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0112 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 0.000000000 2 1 0.000000000 0.000000000 -0.000000159 3 1 -0.000000150 0.000000000 0.000000053 4 1 0.000000075 0.000000130 0.000000053 5 1 0.000000075 -0.000000130 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000159 RMS 0.000000082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000085 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-06 DEPred=-1.47D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-03 DXNew= 5.0454D-01 8.3951D-03 Trust test= 9.49D-01 RLast= 2.80D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33122 R2 0.00838 0.33122 R3 0.00838 0.00838 0.33122 R4 0.00838 0.00838 0.00838 0.33122 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 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.32284 0.32284 0.32284 0.35636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99968 0.00032 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.81D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R2 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R3 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R4 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.425755D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.093266 3 1 0 1.030741 -0.000002 -0.364422 4 1 0 -0.515372 -0.892647 -0.364422 5 1 0 -0.515369 0.892649 -0.364422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093266 1.785296 0.000000 4 H 1.093266 1.785296 1.785296 0.000000 5 H 1.093266 1.785296 1.785296 1.785296 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.631197 0.631197 0.631197 3 1 0 -0.631197 -0.631197 0.631197 4 1 0 -0.631197 0.631197 -0.631197 5 1 0 0.631197 -0.631197 -0.631197 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3300512 157.3300512 157.3300512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16695 -0.69030 -0.38907 -0.38907 -0.38907 Alpha virt. eigenvalues -- 0.11792 0.17654 0.17654 0.17654 0.53325 Alpha virt. eigenvalues -- 0.53325 0.53325 0.89773 0.89773 0.89773 Alpha virt. eigenvalues -- 0.94747 1.09984 1.65652 1.65652 2.24362 Alpha virt. eigenvalues -- 2.24362 2.24362 4.17917 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093134 0.383778 0.383778 0.383778 0.383778 2 H 0.383778 0.539529 -0.026790 -0.026790 -0.026790 3 H 0.383778 -0.026790 0.539529 -0.026790 -0.026790 4 H 0.383778 -0.026790 -0.026790 0.539529 -0.026790 5 H 0.383778 -0.026790 -0.026790 -0.026790 0.539529 Mulliken charges: 1 1 C -0.628247 2 H 0.157062 3 H 0.157062 4 H 0.157062 5 H 0.157062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2514 YY= -8.2514 ZZ= -8.2514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.7513 YYYY= -15.7513 ZZZZ= -15.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8059 XXZZ= -4.8059 YYZZ= -4.8059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.339525332569D+01 E-N=-1.198300348269D+02 KE= 4.007106437583D+01 Symmetry A KE= 3.429162328219D+01 Symmetry B1 KE= 1.926480364548D+00 Symmetry B2 KE= 1.926480364548D+00 Symmetry B3 KE= 1.926480364548D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.09326594 B2=1.09326594 B3=1.09326594 B4=1.09326594 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H4\ZDANOVSKAIA\29-Aug-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4\\0,1\C,-0.000000 0232,0.0000001215,-0.0000000436\H,-0.0000001114,0.0000003446,1.0932658 967\H,1.0307410196,-0.0000017721,-0.3644219406\H,-0.515372076,-0.89264 69456,-0.3644218831\H,-0.5153689251,0.892648859,-0.3644222475\\Version =EM64L-G09RevD.01\State=1-A1\HF=-40.5183892\RMSD=2.782e-09\RMSF=8.231e -08\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)] \\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 29 00:57:59 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286525/Gau-3052.chk" --- CH4 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000000232,0.0000001215,-0.0000000436 H,0,-0.0000001114,0.0000003446,1.0932658967 H,0,1.0307410196,-0.0000017721,-0.3644219406 H,0,-0.515372076,-0.8926469456,-0.3644218831 H,0,-0.5153689251,0.892648859,-0.3644222475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.093266 3 1 0 1.030741 -0.000002 -0.364422 4 1 0 -0.515372 -0.892647 -0.364422 5 1 0 -0.515369 0.892649 -0.364422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093266 1.785296 0.000000 4 H 1.093266 1.785296 1.785296 0.000000 5 H 1.093266 1.785296 1.785296 1.785296 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.631197 0.631197 0.631197 3 1 0 -0.631197 -0.631197 0.631197 4 1 0 -0.631197 0.631197 -0.631197 5 1 0 0.631197 -0.631197 -0.631197 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3300512 157.3300512 157.3300512 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3952533257 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 2.35D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/286525/Gau-3052.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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=919760. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -40.5183891676 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0112 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 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=899263. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 6.10D+00 1.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 8.43D-02 1.25D-01. 9 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 2.14D-04 5.63D-03. 9 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 2.92D-07 1.50D-04. 9 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 1.06D-10 3.61D-06. 4 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 3.98D-14 8.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 12.35 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16695 -0.69030 -0.38907 -0.38907 -0.38907 Alpha virt. eigenvalues -- 0.11792 0.17654 0.17654 0.17654 0.53325 Alpha virt. eigenvalues -- 0.53325 0.53325 0.89773 0.89773 0.89773 Alpha virt. eigenvalues -- 0.94747 1.09984 1.65652 1.65652 2.24362 Alpha virt. eigenvalues -- 2.24362 2.24362 4.17917 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093134 0.383778 0.383778 0.383778 0.383778 2 H 0.383778 0.539529 -0.026790 -0.026790 -0.026790 3 H 0.383778 -0.026790 0.539529 -0.026790 -0.026790 4 H 0.383778 -0.026790 -0.026790 0.539529 -0.026790 5 H 0.383778 -0.026790 -0.026790 -0.026790 0.539529 Mulliken charges: 1 1 C -0.628247 2 H 0.157062 3 H 0.157062 4 H 0.157062 5 H 0.157062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.000787 2 H -0.000197 3 H -0.000197 4 H -0.000197 5 H -0.000197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2514 YY= -8.2514 ZZ= -8.2514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.7513 YYYY= -15.7513 ZZZZ= -15.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8059 XXZZ= -4.8059 YYZZ= -4.8059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.339525332569D+01 E-N=-1.198300348269D+02 KE= 4.007106437583D+01 Symmetry A KE= 3.429162328219D+01 Symmetry B1 KE= 1.926480364548D+00 Symmetry B2 KE= 1.926480364548D+00 Symmetry B3 KE= 1.926480364548D+00 Exact polarizability: 12.353 0.000 12.353 0.000 0.000 12.353 Approx polarizability: 14.598 0.000 14.598 0.000 0.000 14.598 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 -0.0009 0.0014 62.9948 62.9948 62.9948 Low frequencies --- 1373.4987 1373.4987 1373.4987 Diagonal vibrational polarizability: 0.2910722 0.2910722 0.2910722 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 T2 T2 T2 Frequencies -- 1373.4987 1373.4987 1373.4987 Red. masses -- 1.1787 1.1787 1.1787 Frc consts -- 1.3101 1.3101 1.3101 IR Inten -- 15.4253 15.4253 15.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.03 0.12 0.00 0.12 -0.03 0.00 2 1 0.22 0.24 -0.36 0.12 -0.30 0.29 -0.43 0.32 0.17 3 1 -0.24 -0.23 -0.38 0.12 -0.29 -0.28 -0.42 0.33 -0.15 4 1 0.22 -0.24 -0.37 -0.33 -0.42 -0.16 -0.30 -0.12 0.30 5 1 -0.24 0.23 -0.38 -0.32 -0.42 0.16 -0.29 -0.13 -0.28 4 5 6 E E A1 Frequencies -- 1593.9619 1593.9619 3053.5976 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.5087 1.5087 5.5368 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.40 -0.27 -0.13 -0.09 -0.30 0.39 -0.29 -0.29 -0.29 3 1 -0.40 0.27 -0.13 0.09 0.30 0.39 0.29 0.29 -0.29 4 1 -0.40 -0.27 0.13 0.09 -0.30 -0.39 0.29 -0.29 0.29 5 1 0.40 0.27 0.13 -0.09 0.30 -0.39 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3163.9228 3163.9228 3163.9228 Red. masses -- 1.1019 1.1019 1.1019 Frc consts -- 6.4991 6.4991 6.4991 IR Inten -- 26.4210 26.4210 26.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.09 2 1 -0.28 -0.30 -0.30 -0.28 -0.26 -0.28 -0.30 -0.30 -0.29 3 1 -0.28 -0.30 0.30 -0.30 -0.28 0.29 0.28 0.28 -0.27 4 1 -0.27 0.29 -0.29 0.31 -0.29 0.31 -0.29 0.29 -0.27 5 1 -0.27 0.29 0.29 0.29 -0.27 -0.29 0.30 -0.30 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.471052 11.471052 11.471052 X -0.528594 0.808582 0.258425 Y 0.289438 -0.114511 0.950323 Z 0.798006 0.577133 -0.173505 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.55064 7.55064 7.55064 Rotational constants (GHZ): 157.33005 157.33005 157.33005 Zero-point vibrational energy 118752.0 (Joules/Mol) 28.38241 (Kcal/Mol) Vibrational temperatures: 1976.16 1976.16 1976.16 2293.35 2293.35 (Kelvin) 4393.44 4552.17 4552.17 4552.17 Zero-point correction= 0.045230 (Hartree/Particle) Thermal correction to Energy= 0.048094 Thermal correction to Enthalpy= 0.049039 Thermal correction to Gibbs Free Energy= 0.027907 Sum of electronic and zero-point Energies= -40.473159 Sum of electronic and thermal Energies= -40.470295 Sum of electronic and thermal Enthalpies= -40.469351 Sum of electronic and thermal Free Energies= -40.490482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.180 6.417 44.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.138 Vibrational 28.402 0.455 0.076 Q Log10(Q) Ln(Q) Total Bot 0.145771D-12 -12.836327 -29.556736 Total V=0 0.929180D+08 7.968100 18.347228 Vib (Bot) 0.157650D-20 -20.802306 -47.899079 Vib (V=0) 0.100490D+01 0.002122 0.004885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.366497D+02 1.564070 3.601404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000000159 3 1 -0.000000150 0.000000000 0.000000053 4 1 0.000000075 0.000000130 0.000000053 5 1 0.000000075 -0.000000130 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000159 RMS 0.000000082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000159 RMS 0.000000085 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 0.34889 R2 0.00225 0.34889 R3 0.00225 0.00225 0.34889 R4 0.00225 0.00225 0.00225 0.34889 A1 0.00191 0.00191 -0.00120 -0.00262 0.02045 A2 0.00299 -0.00077 0.00333 -0.00555 -0.00906 A3 0.00584 -0.00469 -0.00519 0.00404 -0.01355 A4 -0.00077 0.00299 0.00333 -0.00555 -0.00906 A5 -0.00469 0.00584 -0.00519 0.00404 -0.01355 A6 -0.00528 -0.00528 0.00492 0.00563 0.02477 D1 -0.00369 -0.00369 -0.00261 0.01000 -0.01395 D2 0.00304 0.00304 -0.00782 0.00174 0.00845 D3 -0.00401 0.00705 -0.00391 0.00087 0.00423 D4 -0.00705 0.00401 0.00391 -0.00087 -0.00423 A2 A3 A4 A5 A6 A2 0.03857 A3 -0.02343 0.07535 A4 -0.00212 0.02568 0.03857 A5 0.02568 -0.03651 -0.02343 0.07535 A6 -0.02963 -0.02753 -0.02963 -0.02753 0.08956 D1 -0.01122 0.01522 -0.01122 0.01522 0.00596 D2 -0.00972 0.00719 -0.00972 0.00719 -0.00339 D3 -0.01474 -0.00058 0.00502 0.00777 -0.00169 D4 -0.00502 -0.00777 0.01474 0.00058 0.00169 D1 D2 D3 D4 D1 0.03083 D2 0.00155 0.01916 D3 0.00078 0.00958 0.01945 D4 -0.00078 -0.00958 0.00987 0.01945 ITU= 0 Eigenvalues --- 0.03932 0.04430 0.06733 0.13616 0.13668 Eigenvalues --- 0.34752 0.34753 0.34780 0.35563 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R2 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R3 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R4 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.421297D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1H4\ZDANOVSKAIA\29-Aug-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CH4\\0,1\C,-0.0000000232,0.0000001215,-0.0000000436\H,-0.000000111 4,0.0000003446,1.0932658967\H,1.0307410196,-0.0000017721,-0.3644219406 \H,-0.515372076,-0.8926469456,-0.3644218831\H,-0.5153689251,0.89264885 9,-0.3644222475\\Version=EM64L-G09RevD.01\State=1-A1\HF=-40.5183892\RM SD=0.000e+00\RMSF=8.209e-08\ZeroPoint=0.0452303\Thermal=0.0480943\Dipo le=0.,0.,0.\DipoleDeriv=0.0007872,0.,0.,0.,0.0007872,0.,0.,0.,0.000787 2,0.0733391,0.,0.,0.,0.0733391,0.,0.,0.,-0.1472685,-0.1227566,0.000000 4,0.0693303,0.0000004,0.0733391,-0.0000001,0.0693303,-0.0000001,0.0488 271,0.0243149,-0.0849121,-0.0346652,-0.0849121,-0.0737324,-0.0600417,- 0.0346652,-0.0600417,0.0488271,0.0243155,0.0849117,-0.034665,0.0849117 ,-0.0737329,0.0600419,-0.034665,0.0600419,0.0488271\Polar=12.3528403,0 .,12.3528403,0.,0.,12.3528403\PG=TD [O(C1),4C3(H1)]\NImag=0\\0.5593608 1,0.,0.55936081,0.,0.,0.55936081,-0.04828560,0.,0.00000002,0.04683066, 0.,-0.04828560,-0.00000006,0.,0.04683066,0.00000002,-0.00000006,-0.322 94941,-0.00000002,0.00000006,0.34888521,-0.29243122,0.00000045,0.08631 849,0.00266594,0.,-0.00067139,0.31532361,0.00000045,-0.04828560,-0.000 00016,0.,-0.00169598,0.,-0.00000049,0.04683066,0.08631849,-0.00000016, -0.07880379,0.03266432,-0.00000006,-0.00864526,-0.09492657,0.00000017, 0.08039226,-0.10932237,-0.10571837,-0.04315937,-0.00060549,0.00188878, 0.00033570,-0.01277921,-0.02604070,-0.01202812,0.11395430,-0.10571837, -0.23139446,-0.07475392,0.00188877,0.00157545,0.00058144,0.00117781,0. 00157551,0.00158696,0.11626109,0.24819998,-0.04315937,-0.07475392,-0.0 7880378,-0.01633221,-0.02828811,-0.00864526,0.00463975,0.01121012,0.00 352839,0.04746342,0.08220873,0.08039225,-0.10932162,0.10571792,-0.0431 5915,-0.00060551,-0.00188877,0.00033570,-0.01277912,0.02604074,-0.0120 2813,0.00875277,-0.01360930,0.00738841,0.11395347,0.10571792,-0.231395 15,0.07475414,-0.00188877,0.00157547,-0.00058145,-0.00117775,0.0015754 2,-0.00158691,0.01360920,-0.01995648,0.00962318,-0.11626060,0.24820074 ,-0.04315915,0.07475414,-0.07880384,-0.01633211,0.02828816,-0.00864527 ,0.00463971,-0.01121013,0.00352840,0.00738837,-0.00962320,0.00352840,0 .04746317,-0.08220896,0.08039232\\0.,0.,0.,0.,0.,0.00000016,0.00000015 ,0.,-0.00000005,-0.00000007,-0.00000013,-0.00000005,-0.00000007,0.0000 0013,-0.00000005\\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 29 00:58:02 2018.