Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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: EM64W-G09RevD.01 13-Apr-2013 21-Mar-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methane_adb3418.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.07 H 0. -1.00881 -0.35667 H -0.87365 0.5044 -0.35667 H 0.87365 0.5044 -0.35667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 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 1.070000 3 1 0 0.000000 -1.008806 -0.356667 4 1 0 -0.873651 0.504403 -0.356667 5 1 0 0.873651 0.504403 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 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 0.617765 0.617765 0.617765 3 1 0 -0.617765 -0.617765 0.617765 4 1 0 -0.617765 0.617765 -0.617765 5 1 0 0.617765 -0.617765 -0.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463770 164.2463770 164.2463770 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865184899 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= 35 RedAO= T EigKep= 2.17D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -40.5227529837 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0081 ********************************************************************** 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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203 Alpha virt. eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366 Alpha virt. eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730 Alpha virt. eigenvalues -- 0.95246 1.10719 1.36087 1.36087 2.05720 Alpha virt. eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289 Alpha virt. eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288 Alpha virt. eigenvalues -- 3.18794 3.46572 3.46572 3.46572 4.42699 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.887489 0.397162 0.397162 0.397162 0.397162 2 H 0.397162 0.569098 -0.028432 -0.028432 -0.028432 3 H 0.397162 -0.028432 0.569098 -0.028432 -0.028432 4 H 0.397162 -0.028432 -0.028432 0.569098 -0.028432 5 H 0.397162 -0.028432 -0.028432 -0.028432 0.569098 Mulliken charges: 1 1 C -0.476139 2 H 0.119035 3 H 0.119035 4 H 0.119035 5 H 0.119035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.6120 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= -8.1858 YY= -8.1858 ZZ= -8.1858 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= 0.6051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3227 YYYY= -15.3227 ZZZZ= -15.3227 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6898 XXZZ= -4.6898 YYZZ= -4.6898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.368651848985D+01 E-N=-1.205119874116D+02 KE= 4.019639539279D+01 Symmetry A KE= 3.433516646841D+01 Symmetry B1 KE= 1.953742974794D+00 Symmetry B2 KE= 1.953742974794D+00 Symmetry B3 KE= 1.953742974794D+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 0.000000000 0.000000000 0.015565449 3 1 0.000000000 -0.014675246 -0.005188483 4 1 -0.012709136 0.007337623 -0.005188483 5 1 0.012709136 0.007337623 -0.005188483 ------------------------------------------------------------------- Cartesian Forces: Max 0.015565449 RMS 0.008037963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015565449 RMS 0.008320082 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 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 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.58513929D-03 EMin= 5.26881003D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02219362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R2 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R3 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R4 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 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 0.015565 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.041520 0.001800 NO RMS Displacement 0.022194 0.001200 NO Predicted change in Energy=-1.301483D-03 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 1.091972 3 1 0 0.000000 -1.029521 -0.363991 4 1 0 -0.891591 0.514760 -0.363991 5 1 0 0.891591 0.514760 -0.363991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4111305468 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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methane_adb3418.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) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -40.5240140363 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -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 -0.000063189 3 1 0.000000000 0.000059575 0.000021063 4 1 0.000051593 -0.000029787 0.000021063 5 1 -0.000051593 -0.000029787 0.000021063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063189 RMS 0.000032630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063189 RMS 0.000033776 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= -1.26D-03 DEPred=-1.30D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4912D-01 Trust test= 9.69D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37333 R2 0.00103 0.37333 R3 0.00103 0.00103 0.37333 R4 0.00103 0.00103 0.00103 0.37333 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 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37641 RFO step: Lambda= 0.00000000D+00 EMin= 5.26881003D-02 Quartic linear search produced a step of -0.00430. Iteration 1 RMS(Cart)= 0.00009544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R2 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R3 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 R4 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335 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 0.000063 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.112921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.092 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.092 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.092 -DE/DX = -0.0001 ! ! 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 1.091972 3 1 0 0.000000 -1.029521 -0.363991 4 1 0 -0.891591 0.514760 -0.363991 5 1 0 0.891591 0.514760 -0.363991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 ********************************************************************** 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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437 Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815 Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174 Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127 Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898940 0.392875 0.392875 0.392875 0.392875 2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839 3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839 4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839 5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031 Mulliken charges: 1 1 C -0.470439 2 H 0.117610 3 H 0.117610 4 H 0.117610 5 H 0.117610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4245 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= -8.2459 YY= -8.2459 ZZ= -8.2459 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= 0.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341113054677D+01 E-N=-1.198811598255D+02 KE= 4.007846181838D+01 Symmetry A KE= 3.431218194957D+01 Symmetry B1 KE= 1.922093289604D+00 Symmetry B2 KE= 1.922093289604D+00 Symmetry B3 KE= 1.922093289604D+00 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|C1H4|ADB3418 |21-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,0.,0.000000001,0.000000001 |H,-0.000000006,-0.0000000007,1.0919716414|H,0.,-1.0295207342,-0.36399 05474|H,-0.8915911079,0.5147603711,-0.3639905499|H,0.8915911138,0.5147 603677,-0.3639905402||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.52401 4|RMSD=1.375e-009|RMSF=3.263e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0., 0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:31:41 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methane_adb3418.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.000000001,0.000000001 H,0,-0.000000006,-0.0000000007,1.0919716414 H,0,0.,-1.0295207342,-0.3639905474 H,0,-0.8915911079,0.5147603711,-0.3639905499 H,0,0.8915911138,0.5147603677,-0.3639905402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.092 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 1.091972 3 1 0 0.000000 -1.029521 -0.363991 4 1 0 -0.891591 0.514760 -0.363991 5 1 0 0.891591 0.514760 -0.363991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 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 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4111305468 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= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methane_adb3418.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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -40.5240140363 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0111 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 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=1062807. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 6.24D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 9.94D-02 1.30D-01. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.16D-04 9.12D-03. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 4.29D-07 2.24D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.24D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.88D-14 9.34D-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 12.68 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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915 Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437 Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815 Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174 Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127 Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.898940 0.392875 0.392875 0.392875 0.392875 2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839 3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839 4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839 5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031 Mulliken charges: 1 1 C -0.470439 2 H 0.117610 3 H 0.117610 4 H 0.117610 5 H 0.117610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C 0.004573 2 H -0.001143 3 H -0.001143 4 H -0.001143 5 H -0.001143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4245 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= -8.2459 YY= -8.2459 ZZ= -8.2459 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= 0.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341113054677D+01 E-N=-1.198811597592D+02 KE= 4.007846179205D+01 Symmetry A KE= 3.431218194428D+01 Symmetry B1 KE= 1.922093282589D+00 Symmetry B2 KE= 1.922093282589D+00 Symmetry B3 KE= 1.922093282589D+00 Exact polarizability: 12.683 0.000 12.683 0.000 0.000 12.683 Approx polarizability: 15.221 0.000 15.221 0.000 0.000 15.221 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 --- -0.0010 -0.0005 0.0011 28.8709 28.8709 28.8709 Low frequencies --- 1356.2043 1356.2043 1356.2043 Diagonal vibrational polarizability: 0.2744883 0.2744883 0.2744883 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 -- 1356.2043 1356.2043 1356.2043 Red. masses -- 1.1789 1.1789 1.1789 Frc consts -- 1.2775 1.2775 1.2775 IR Inten -- 14.1008 14.1008 14.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.08 0.00 -0.08 0.10 0.12 0.00 0.00 2 1 0.31 -0.13 -0.04 0.03 0.41 -0.43 -0.39 0.24 0.24 3 1 0.02 -0.42 -0.42 -0.33 0.05 -0.14 -0.37 0.25 -0.21 4 1 -0.05 -0.45 -0.40 0.33 0.05 -0.14 -0.37 -0.21 0.25 5 1 -0.34 -0.15 -0.06 -0.03 0.41 -0.43 -0.36 -0.23 -0.23 4 5 6 E E A1 Frequencies -- 1578.5779 1578.5779 3046.4628 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4797 1.4797 5.5110 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 -0.28 -0.12 -0.09 -0.30 0.39 -0.29 -0.29 -0.29 3 1 -0.40 0.28 -0.12 0.09 0.30 0.39 0.29 0.29 -0.29 4 1 -0.40 -0.28 0.12 0.09 -0.30 -0.39 0.29 -0.29 0.29 5 1 0.40 0.28 0.12 -0.09 0.30 -0.39 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3162.3267 3162.3267 3162.3267 Red. masses -- 1.1018 1.1018 1.1018 Frc consts -- 6.4916 6.4916 6.4916 IR Inten -- 25.3343 25.3343 25.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.00 0.04 0.08 0.09 0.00 0.00 2 1 0.13 0.11 0.14 -0.39 -0.38 -0.37 -0.28 -0.30 -0.30 3 1 0.39 0.38 -0.39 0.14 0.14 -0.12 -0.27 -0.29 0.29 4 1 -0.39 0.38 -0.39 -0.12 0.13 -0.11 -0.28 0.30 -0.30 5 1 -0.13 0.11 0.14 0.40 -0.39 -0.39 -0.27 0.28 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 -- 11.44391 11.44391 11.44391 X 0.04869 0.11100 0.99263 Y 0.39877 0.90901 -0.12121 Z 0.91576 -0.40173 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.56855 7.56855 7.56855 Rotational constants (GHZ): 157.70323 157.70323 157.70323 Zero-point vibrational energy 118186.3 (Joules/Mol) 28.24721 (Kcal/Mol) Vibrational temperatures: 1951.27 1951.27 1951.27 2271.22 2271.22 (Kelvin) 4383.17 4549.88 4549.88 4549.88 Zero-point correction= 0.045015 (Hartree/Particle) Thermal correction to Energy= 0.047881 Thermal correction to Enthalpy= 0.048825 Thermal correction to Gibbs Free Energy= 0.027695 Sum of electronic and zero-point Energies= -40.478999 Sum of electronic and thermal Energies= -40.476133 Sum of electronic and thermal Enthalpies= -40.475189 Sum of electronic and thermal Free Energies= -40.496319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.046 6.444 44.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.130 Vibrational 28.268 0.482 0.082 Q Log10(Q) Ln(Q) Total Bot 0.182563D-12 -12.738587 -29.331682 Total V=0 0.926269D+08 7.966737 18.344091 Vib (Bot) 0.198142D-20 -20.703022 -47.670471 Vib (V=0) 0.100532D+01 0.002302 0.005301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.365197D+02 1.562527 3.597851 ***** 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 -0.000063189 3 1 0.000000000 0.000059575 0.000021063 4 1 0.000051594 -0.000029788 0.000021063 5 1 -0.000051594 -0.000029788 0.000021063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063189 RMS 0.000032631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063189 RMS 0.000033776 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 0.34822 R2 0.00192 0.34822 R3 0.00192 0.00192 0.34822 R4 0.00192 0.00192 0.00192 0.34822 A1 0.00190 0.00190 -0.00120 -0.00261 0.01998 A2 0.00298 -0.00077 0.00332 -0.00553 -0.00888 A3 0.00583 -0.00468 -0.00518 0.00403 -0.01325 A4 -0.00077 0.00298 0.00332 -0.00553 -0.00888 A5 -0.00468 0.00583 -0.00518 0.00403 -0.01325 A6 -0.00527 -0.00527 0.00491 0.00562 0.02428 D1 -0.00369 -0.00369 -0.00260 0.00998 -0.01360 D2 0.00304 0.00304 -0.00781 0.00173 0.00825 D3 -0.00400 0.00703 -0.00390 0.00087 0.00412 D4 -0.00703 0.00400 0.00390 -0.00087 -0.00412 A2 A3 A4 A5 A6 A2 0.03766 A3 -0.02290 0.07358 A4 -0.00212 0.02519 0.03766 A5 0.02519 -0.03570 -0.02290 0.07358 A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08747 D1 -0.01089 0.01483 -0.01089 0.01483 0.00572 D2 -0.00947 0.00697 -0.00947 0.00697 -0.00324 D3 -0.01438 -0.00053 0.00490 0.00750 -0.00162 D4 -0.00490 -0.00750 0.01438 0.00053 0.00162 D1 D2 D3 D4 D1 0.02999 D2 0.00150 0.01864 D3 0.00075 0.00932 0.01893 D4 -0.00075 -0.00932 0.00961 0.01893 ITU= 0 Eigenvalues --- 0.03825 0.04309 0.06546 0.13309 0.13363 Eigenvalues --- 0.34718 0.34719 0.34746 0.35397 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R2 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R3 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 R4 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335 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 0.000063 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.256043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.092 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.092 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.092 -DE/DX = -0.0001 ! ! 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| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C1H4|ADB3418 |21-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|C,0.,0.000000001,0.00000000 1|H,-0.000000006,-0.0000000007,1.0919716414|H,0.,-1.0295207342,-0.3639 905474|H,-0.8915911079,0.5147603711,-0.3639905499|H,0.8915911138,0.514 7603677,-0.3639905402||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.5240 14|RMSD=1.687e-010|RMSF=3.263e-005|ZeroPoint=0.0450148|Thermal=0.04788 11|Dipole=0.,0.,0.|DipoleDeriv=0.0045729,0.,0.,0.,0.0045729,0.,0.,0.,0 .0045729,0.0702367,0.,0.,0.,0.0702367,0.,0.,0.,-0.1439031,0.0702367,0. ,0.,0.,-0.1201098,-0.0672977,0.,-0.0672977,0.0464434,-0.0725232,0.0824 225,-0.0582815,0.0824225,0.0226501,0.0336488,-0.0582815,0.0336488,0.04 64434,-0.0725232,-0.0824225,0.0582815,-0.0824225,0.0226501,0.0336488,0 .0582815,0.0336488,0.0464434|Polar=12.6826169,0.,12.6826169,0.,0.,12.6 826169|PG=TD [O(C1),4C3(H1)]|NImag=0||0.55501326,0.,0.55501326,0.,0.,0 .55501326,-0.04680940,0.,0.,0.04576238,0.,-0.04680940,0.,0.,0.04576238 ,0.,0.,-0.32264115,0.,0.,0.34822101,-0.04680940,0.,0.,-0.00177375,0.,0 .,0.04576238,0.,-0.29199317,-0.08668556,0.,0.00247176,0.00098150,0.,0. 31461450,0.,-0.08668556,-0.07745737,0.,-0.03208963,-0.00852662,0.,0.09 505358,0.07936890,-0.23069723,0.10616769,-0.07507189,0.00141038,-0.001 83836,0.00085000,0.00141038,-0.00141418,0.00144989,0.24740147,0.106167 69,-0.10810534,0.04334278,-0.00183836,-0.00071237,-0.00049075,0.025588 28,-0.01254654,0.01186080,-0.11641638,0.11297541,-0.07507189,0.0433427 8,-0.07745737,-0.02779043,0.01604481,-0.00852662,0.01099670,-0.0046747 6,0.00330755,0.08231881,-0.04752679,0.07936890,-0.23069723,-0.10616769 ,0.07507189,0.00141038,0.00183836,-0.00085000,0.00141038,0.00141418,-0 .00144989,-0.01952501,-0.01350123,0.00954681,0.24740147,-0.10616769,-0 .10810534,0.04334278,0.00183836,-0.00071237,-0.00049075,-0.02558828,-0 .01254654,0.01186080,0.01350123,0.00838885,-0.00718604,0.11641638,0.11 297541,0.07507189,0.04334278,-0.07745737,0.02779043,0.01604481,-0.0085 2662,-0.01099670,-0.00467476,0.00330755,-0.00954681,-0.00718604,0.0033 0755,-0.08231881,-0.04752679,0.07936890||0.,0.,0.,0.,0.,0.00006319,0., -0.00005958,-0.00002106,-0.00005159,0.00002979,-0.00002106,0.00005159, 0.00002979,-0.00002106|||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:32:02 2019.